id name stru embedding CHEMBL1000 CETIRIZINE O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 "tensor([ 0.0043, 0.0448, 0.2153, 0.1041, 0.0305, 0.0388, 0.2247, -0.1060, -0.0465, 0.0738, 0.1735, -0.0233, 0.0975, 0.0430, 0.1155, 0.0771, -0.0262, 0.0139, 0.1054, -0.0592, 0.1013, 0.1878, -0.1704, -0.0089, 0.0836, 0.1457, 0.0028, -0.2459, -0.1670, 0.2232, 0.0411, -0.0032])" CHEMBL100116 PENTAZOCINE CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C "tensor([-0.2263, 0.0534, 0.0917, 0.4182, 0.1005, 0.0944, -0.5121, 0.4374, 0.1774, 0.1768, -0.5387, -0.0752, 0.7189, 0.1780, -0.2855, -0.1129, -0.3172, 0.2266, -0.1114, -0.4604, -0.4081, 0.6048, -0.1298, -0.1406, 0.2918, -0.5555, -0.3569, 0.6268, 0.1738, -0.0600, -3.5659, 0.2057])" CHEMBL1002 LEVOSALBUTAMOL CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1 "tensor([-3.9952e-01, 2.1950e-01, 2.6342e-01, 5.2195e-01, -3.7906e-03, -8.4370e-02, -2.0991e-01, 5.4984e-01, 2.6587e-01, 2.0266e-01, -5.8894e-01, -6.4648e-02, 9.8564e-01, 2.0532e-01, -5.3293e-01, -2.0736e-01, -5.2112e-01, 3.1402e-01, -2.3093e-01, -5.3636e-01, -2.7507e-01, 9.8353e-01, -1.0675e-01, -9.9720e-02, 1.2722e-01, -6.4304e-01, -3.9771e-01, 6.5711e-01, 3.2573e-01, 4.5370e-02, -4.4042e+00, 1.3850e-01])" CHEMBL1003 CLAVULANATE POTASSIUM O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21.[K+] "tensor([-0.0440, -0.0664, -0.1052, 0.1361, 0.1358, 0.0618, 0.0533, -0.0115, -0.0531, 0.2724, -0.2145, -0.0324, -0.0946, 0.0477, 0.1576, -0.0622, -0.0244, -0.0813, -0.0206, 0.1041, -0.0173, -0.1280, -0.0071, -0.1658, 0.0968, 0.4497, 0.1203, -0.0212, 0.0653, -0.2985, -0.0029, 0.0969])" CHEMBL1004 DOXYLAMINE CN(C)CCOC(C)(c1ccccc1)c1ccccn1 "tensor([-0.1826, -0.0317, -0.0776, 0.1011, -0.0057, 0.0408, -0.4364, 0.4452, 0.2328, -0.0993, -0.4530, -0.2244, 0.8411, 0.3628, -0.3824, -0.1390, -0.3663, 0.3114, -0.0594, -0.3312, -0.3856, 0.9506, -0.3860, 0.1273, 0.0752, -0.5291, -0.3399, 0.4296, 0.2554, -0.1436, -3.7716, 0.0272])" CHEMBL1005 REMIFENTANIL CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1 "tensor([-0.1408, 0.1060, 0.0628, 0.3419, -0.1170, 0.0427, -0.0800, 0.3479, 0.0772, 0.2497, -0.3387, 0.0172, 0.5716, 0.3173, -0.1956, 0.0082, -0.1743, 0.1113, 0.0151, -0.2033, -0.2242, 0.4164, -0.0878, 0.1714, 0.0172, -0.3176, -0.2197, 0.7979, 0.1272, -0.4405, -2.8461, 0.1611])" CHEMBL1006 AMIFOSTINE NCCCNCCSP(=O)(O)O "tensor([-0.4187, 0.1692, -0.1264, 0.7066, 0.2934, 0.0895, -0.4425, 0.1832, 0.6642, -0.4077, 0.1690, -0.1785, 0.4516, -0.0734, -0.4289, 0.0277, -0.1877, 0.3916, 0.0677, -0.7192, -0.3506, 0.5433, -0.1246, 0.0284, 0.0821, -0.1994, -0.2725, 0.1900, -0.1339, -0.0304, -3.7409, 0.1879])" CHEMBL1007 GONADORELIN CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O "tensor([-0.0579, 0.0647, 0.3373, 0.1368, 0.0269, -0.0727, 0.0774, 0.2003, 0.1363, 0.1173, -0.1645, 0.0422, 0.1451, 0.0073, -0.0793, 0.0079, -0.2609, 0.0386, -0.1188, -0.1114, 0.0535, 0.1884, -0.0601, -0.0042, 0.1302, -0.1081, -0.2141, 0.0481, 0.1088, 0.1502, -0.7491, 0.0027])" CHEMBL1008 BEPRIDIL CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1 "tensor([ 0.0163, 0.1176, 0.4296, 0.3775, -0.0593, -0.0894, 0.1082, 0.3415, 0.1726, 0.2736, -0.1434, 0.0805, 0.6013, 0.1874, -0.1974, -0.0164, -0.3241, 0.2601, 0.0374, -0.3736, -0.2340, 0.6737, -0.2627, 0.0837, 0.0128, -0.5837, -0.3119, 0.3624, 0.2565, -0.1906, -2.7420, 0.0885])" CHEMBL1009 LEVODOPA N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O "tensor([-0.3982, 0.0136, 0.6719, 0.4684, 0.3914, 0.0297, 0.1615, 0.2151, 0.6102, -0.2190, -0.1748, 0.0280, 0.4984, 0.1493, -0.4886, -0.3355, -0.2441, 0.3014, -0.0072, -0.3546, 0.2633, 0.7739, -0.1943, -0.1527, -0.0162, -0.3304, 0.0074, -0.0544, 0.3117, 0.5072, -3.1358, 0.3184])" CHEMBL101 PHENYLBUTAZONE CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O "tensor([ 0.0815, 0.0126, 0.2151, -0.0057, -0.1782, -0.0870, 0.1331, 0.4940, 0.0555, 0.2339, -0.6115, 0.1712, 0.6859, 0.3801, -0.3605, 0.0174, -0.1795, 0.1935, 0.0392, -0.2074, -0.4424, 0.6379, -0.1053, 0.2079, -0.2003, -0.4864, -0.0550, 0.7760, 0.2906, -0.7204, -3.3830, 0.2022])" CHEMBL1010 CEFOTAXIME SODIUM CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1.[Na+] "tensor([-0.1167, 0.1184, -0.0423, 0.2509, 0.1451, -0.0754, -0.3975, 0.3158, 0.1384, 0.0331, -0.5238, -0.0728, 0.4987, 0.1732, -0.1912, 0.0058, -0.4190, 0.2726, -0.0191, -0.3300, -0.2800, 0.4848, -0.3646, 0.2115, 0.1496, -0.0700, -0.1543, 0.4538, 0.0527, -0.0756, -2.3204, 0.0545])" CHEMBL1013 LORACARBEF N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1 "tensor([-0.2607, 0.0749, 0.1658, 0.1911, 0.2643, -0.0621, -0.0790, 0.2401, 0.3733, -0.1434, -0.1642, 0.0488, 0.3745, 0.1120, -0.1865, -0.0949, -0.0647, 0.0909, -0.1312, -0.2191, -0.0826, 0.1588, -0.2665, 0.0865, -0.0350, -0.0725, 0.0939, 0.1033, 0.2217, 0.1973, -1.7630, 0.1657])" CHEMBL1014 CANDESARTAN CILEXETIL CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 "tensor([-2.6320e-02, 8.4845e-02, 2.4972e-01, 1.1441e-01, 1.4937e-03, -4.8122e-02, 6.1918e-02, 8.9839e-02, 3.3014e-02, 1.2408e-01, -2.6788e-01, -4.7405e-02, 4.0606e-01, 1.9455e-01, -1.0804e-01, 8.4596e-02, -1.3078e-01, 1.0844e-01, -6.7003e-02, -1.2631e-01, -3.7957e-03, 4.7571e-01, -6.0173e-02, 1.0776e-01, -1.7081e-02, -2.4549e-01, -1.6022e-01, 3.2585e-01, 7.4835e-02, -1.0402e-01, -1.6401e+00, 8.1627e-02])" CHEMBL1015 EVANS BLUE Cc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O "tensor([-0.0197, -0.1647, 0.3228, -0.0171, 0.2410, -0.0837, 0.1074, 0.0474, 0.1703, 0.2334, -0.3681, -0.0332, 0.3429, 0.2941, -0.2552, -0.1885, -0.1537, 0.2181, 0.0034, -0.1524, 0.1778, 0.3207, -0.0725, -0.1831, 0.0605, -0.2208, 0.1169, 0.3816, 0.0938, -0.1164, -1.1351, 0.0984])" CHEMBL1017 TELMISARTAN CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 "tensor([-1.2693e-02, 9.6347e-03, 4.5704e-01, 1.0592e-01, 2.5663e-02, -5.2392e-02, 1.3932e-01, 2.4979e-01, 8.5705e-03, 1.1129e-01, -4.5239e-01, 5.9465e-02, 4.9879e-01, 2.1438e-01, -1.5633e-01, 5.3232e-02, -4.9815e-02, 5.6727e-02, 1.4114e-02, -7.9114e-02, -8.3278e-02, 4.9076e-01, 3.2329e-02, 1.3501e-03, -1.4019e-01, -3.8608e-01, 2.7757e-02, 4.0958e-01, 2.3625e-01, -2.5357e-01, -1.8941e+00, 1.2652e-01])" CHEMBL1018 DIENESTROL C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1 "tensor([-1.9645e-01, -2.3831e-01, 9.5145e-02, 1.2480e-01, 5.0517e-03, -1.8893e-02, -4.1551e-01, 4.8894e-01, 6.1709e-02, -3.7229e-02, -8.1155e-01, 3.6341e-02, 9.8734e-01, 2.8964e-01, -3.8193e-01, -1.8532e-03, -2.9206e-01, 4.3413e-01, -2.1456e-01, -3.6591e-01, -2.6859e-01, 8.2913e-01, -2.4227e-01, -9.2895e-02, 2.1292e-01, -6.6612e-01, -1.0929e-01, 7.8280e-01, 2.9352e-01, 8.6378e-02, -3.7001e+00, 3.5791e-01])" CHEMBL1020 TOLMETIN Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1 "tensor([-0.4193, 0.0066, 0.8879, 0.7748, 0.1057, -0.2789, -0.0157, 0.4609, 0.2953, 0.3234, -0.7869, 0.1664, 0.8831, 0.2132, -0.4055, -0.0987, -0.5834, 0.4326, -0.1186, -0.3751, 0.1049, 0.9212, -0.4823, -0.1426, 0.1389, -0.5844, -0.3746, 0.4319, 0.4350, 0.3473, -3.8797, 0.2529])" CHEMBL1021 NEPAFENAC NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N "tensor([-0.2767, 0.0118, 0.4650, 0.2270, 0.1953, 0.0358, 0.0430, 0.1785, 0.4435, -0.2989, -0.2886, 0.0370, 0.4643, 0.0913, -0.4272, -0.1468, -0.2880, 0.1716, -0.0729, 0.0920, 0.1606, 0.6181, -0.2004, 0.0080, -0.0050, -0.3228, -0.0876, -0.1246, 0.1751, 0.2853, -2.2506, 0.1695])" CHEMBL1023 BEXAROTENE C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C "tensor([-0.3149, -0.1672, -0.0446, 0.2535, 0.0507, 0.1010, -0.1694, 0.2809, 0.0181, -0.2991, -0.5652, 0.0257, 0.5183, 0.0780, -0.2476, 0.0111, -0.1840, 0.2581, -0.0148, -0.0440, -0.2071, 0.4036, -0.0156, -0.0295, 0.2512, -0.4061, -0.2073, 0.3043, 0.1719, 0.0212, -1.5978, 0.1164])" CHEMBL1024 IFOSFAMIDE O=P1(NCCCl)OCCCN1CCCl "tensor([-2.2369e-01, -1.1471e-01, -2.3514e-01, 2.1788e-01, -1.3399e-01, 3.1068e-02, 1.9637e-01, -1.1645e-02, 4.6073e-02, 2.1517e-01, 3.7858e-01, -2.7309e-01, 1.5496e-02, -2.0326e-02, 5.0866e-04, 2.9272e-02, 1.3343e-01, 3.2947e-02, -8.2586e-02, -2.0726e-01, -4.4004e-02, -1.4306e-01, 4.7365e-02, -1.0686e-01, -9.3573e-02, 5.4382e-01, -8.2677e-02, -1.1422e-01, -1.1307e-01, -2.2947e-02, -5.6765e-02, -4.9455e-02])" CHEMBL1025 ISOFLUROPHATE CC(C)OP(=O)(F)OC(C)C "tensor([-0.3264, 0.3108, 0.1139, 0.9346, -0.2887, -0.3491, -0.7472, 0.7231, 0.4488, 0.2424, -0.7589, -0.3372, 1.5792, 0.4714, -0.6365, -0.0297, -0.6775, 0.7623, -0.2782, -0.9627, -0.4919, 1.3582, -0.2198, 0.2234, 0.0988, -0.6604, -0.7065, 1.2795, 0.3288, -0.2930, -6.9492, 0.2959])" CHEMBL1026 FENOLDOPAM MESYLATE CS(=O)(=O)O.Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1 "tensor([-0.1850, 0.0919, 0.5187, 0.3142, 0.2661, -0.0253, 0.0571, 0.3619, 0.1148, 0.0884, -0.3895, -0.0914, 0.6338, 0.0927, -0.2243, -0.0642, -0.3133, 0.3675, -0.1906, -0.4404, -0.1359, 0.7700, -0.1961, -0.1084, 0.0671, -0.4313, -0.0831, 0.2941, 0.1283, -0.1761, -2.8405, 0.0432])" CHEMBL1027 TIAGABINE Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C "tensor([-0.0842, 0.1951, 0.5527, 0.4606, -0.1252, -0.1607, -0.0309, 0.4101, 0.2542, 0.2169, -0.4925, 0.0573, 0.5680, 0.0167, -0.3348, 0.1585, -0.5424, 0.3351, 0.0204, -0.4640, -0.0616, 0.6385, -0.4473, 0.1181, 0.0882, -0.4976, -0.4867, 0.1013, 0.4054, 0.3353, -2.9468, 0.2816])" CHEMBL1029 MIGLUSTAT CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO "tensor([-2.2812e-01, 1.7218e-01, -2.9677e-02, 5.5323e-01, -2.1805e-01, -1.7950e-01, -3.7447e-01, 5.5972e-01, -8.9533e-02, 3.6295e-01, -3.2567e-01, 1.4670e-03, 8.5879e-01, 1.7661e-01, -6.3228e-01, 1.3745e-01, -2.9569e-01, 2.9846e-01, -1.5826e-01, -5.7270e-01, -3.7892e-01, 1.0920e+00, 1.6839e-02, 3.7546e-01, 6.7860e-02, -8.0928e-01, -6.2989e-01, 9.4144e-01, 2.7518e-01, -9.7328e-02, -5.2905e+00, 2.7194e-01])" CHEMBL103 PROGESTERONE CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C "tensor([-0.2884, 0.0107, -0.0494, 0.5739, 0.0432, -0.0330, -0.3080, 0.5282, 0.1277, 0.1935, -0.6387, -0.0758, 0.5505, 0.0681, -0.3313, -0.1671, -0.2777, 0.2000, -0.1254, -0.4124, -0.3699, 0.5453, -0.2196, 0.0247, 0.0503, -0.4724, -0.4279, 0.5317, 0.2021, -0.0676, -3.2139, 0.2165])" CHEMBL1034 DICLOFENAC SODIUM O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+] "tensor([ 0.1254, 0.2306, 0.5140, -0.0585, 0.0397, -0.0491, 0.4077, -0.0211, 0.1382, 0.1187, -0.2293, -0.0136, 0.1042, 0.0827, 0.0726, 0.0211, 0.0201, -0.1627, -0.0397, 0.2239, 0.1952, 0.1661, -0.1089, -0.0568, -0.2028, 0.1618, 0.1425, -0.3359, 0.1346, -0.0674, 0.0370, -0.0045])" CHEMBL1037 GUANADREL N=C(N)NCC1COC2(CCCCC2)O1 "tensor([ 0.1068, 0.0719, -0.0706, 0.1596, 0.1396, -0.1257, -0.1250, 0.1227, 0.2147, -0.0499, 0.0735, -0.0379, -0.1509, -0.0303, -0.2142, 0.1168, -0.2453, 0.0630, -0.1127, -0.3255, -0.2678, 0.2054, 0.0122, -0.0102, 0.0957, 0.3456, -0.0536, -0.0880, -0.2569, 0.0061, -1.0051, -0.0972])" CHEMBL104 CLOTRIMAZOLE Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 "tensor([ 1.2683e-01, -6.9315e-02, -1.4424e-01, -4.0371e-01, -2.2409e-01, -5.8469e-02, -1.4240e-01, 8.2407e-02, -1.6779e-01, -2.7637e-03, -3.0384e-01, -8.4143e-05, 2.7959e-01, 1.4465e-01, -3.6171e-02, 2.3928e-02, 2.4121e-01, -3.0485e-02, 1.6730e-01, 1.9743e-01, -6.5085e-02, 3.6690e-02, 9.3852e-02, -6.3293e-02, -5.5876e-02, -6.6777e-03, 4.0381e-03, -3.0375e-01, 1.5203e-01, 1.4254e-01, 4.0452e-02, -4.8119e-02])" CHEMBL1040 CALCIFEDIOL C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O "tensor([-0.1985, -0.0537, -0.0067, 0.3681, 0.0831, 0.0126, -0.0790, 0.1642, 0.2601, 0.0381, -0.2736, 0.0165, 0.2338, -0.0230, -0.1775, -0.0261, -0.1920, 0.1627, -0.1281, -0.2450, -0.3405, 0.1896, 0.0278, -0.0412, 0.0840, -0.3003, -0.3743, 0.2275, 0.1417, -0.0306, -1.4238, 0.1731])" CHEMBL1042 CHOLECALCIFEROL C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C "tensor([-0.1855, -0.0143, -0.0371, 0.3287, 0.0910, -0.0140, -0.0507, 0.1669, 0.2269, 0.0424, -0.2304, 0.0647, 0.2320, -0.0703, -0.1993, -0.0239, -0.2268, 0.2374, -0.2135, -0.3163, -0.3348, 0.2672, -0.0112, -0.0024, 0.0889, -0.3444, -0.3715, 0.1822, 0.1364, -0.0395, -1.4782, 0.1948])" CHEMBL1043 DAPSONE Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 "tensor([-0.1603, -0.0883, 0.4395, -0.0659, 0.4008, 0.0593, 0.0554, 0.1878, 0.2601, -0.2340, -0.3456, 0.0977, 0.3874, 0.1419, -0.3608, -0.2177, -0.1738, 0.2994, 0.0897, -0.1906, -0.5309, 0.4041, -0.1584, -0.2522, -0.1543, -0.2687, 0.5203, 0.5017, 0.1054, -0.6232, -2.5305, 0.3551])" CHEMBL1046 AMINOCAPROIC ACID NCCCCCC(=O)O "tensor([-0.7166, -0.0452, -0.1324, 0.9285, 0.2312, 0.2545, -0.4453, 0.2975, 0.9509, -0.4660, -0.1574, -0.2472, 0.4208, 0.0100, -0.5398, -0.1576, -0.2854, 0.3542, -0.0621, -0.6854, -0.5241, 0.5155, -0.1550, -0.0495, -0.0866, -0.4970, -0.3294, 0.3513, 0.1401, 0.0598, -5.0528, 0.4470])" CHEMBL105 MITOMYCIN CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 "tensor([ 0.1014, 0.2415, -0.0460, 0.2751, 0.2135, -0.0956, -0.0644, 0.2789, 0.3561, 0.2810, -0.4098, -0.1827, 0.6274, 0.3941, -0.1735, -0.1142, -0.4734, 0.4216, -0.1744, -0.5136, -0.1275, 0.6920, -0.1797, 0.1164, 0.0170, -0.4996, -0.2660, 0.4215, 0.2113, -0.0488, -3.0703, 0.1810])" CHEMBL1051 LATANOPROST CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1 "tensor([ 0.0537, 0.2300, 0.2201, 0.3968, -0.3208, -0.1227, 0.0115, 0.2855, 0.1690, 0.0055, -0.2709, -0.0709, 0.3313, 0.1761, -0.3223, 0.0768, -0.3628, 0.2585, -0.0632, -0.3007, -0.0049, 0.7411, -0.2601, 0.0723, -0.1023, -0.4787, -0.3966, 0.2347, 0.2433, 0.0232, -2.3167, 0.2697])" CHEMBL1054 TRICHLORMETHIAZIDE NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O "tensor([ 0.1227, 0.0071, 0.1821, 0.1073, 0.2778, -0.1071, 0.1064, 0.3173, 0.2365, -0.1874, -0.2724, 0.0984, 0.2888, 0.1177, -0.4236, -0.1559, -0.3519, 0.3421, 0.0210, -0.2892, -0.4359, 0.3515, 0.1369, -0.0585, -0.1327, -0.0539, 0.2258, 0.4268, 0.0806, -0.4563, -2.0935, 0.2437])" CHEMBL1055 CHLORTHALIDONE NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl "tensor([ 0.0062, -0.1009, 0.2597, -0.0477, 0.1686, -0.0358, 0.0199, 0.3616, 0.1312, -0.3470, -0.3911, 0.0579, 0.3538, 0.0575, -0.4836, -0.0951, -0.2858, 0.1599, 0.0359, -0.0589, -0.3814, 0.3676, 0.0744, 0.0361, -0.1413, -0.0957, 0.1517, 0.2852, 0.0966, -0.4862, -1.8898, 0.1993])" CHEMBL1059 PREGABALIN CC(C)C[C@H](CN)CC(=O)O "tensor([-0.4982, 0.3964, 0.0866, 0.8672, -0.2482, -0.0886, -0.6229, 1.0595, 0.3873, 0.3269, -0.7559, 0.0400, 1.2505, 0.3606, -0.5958, -0.2060, -0.5212, 0.4842, -0.4459, -0.9989, -0.6952, 1.2370, -0.1352, 0.0294, 0.3585, -1.0556, -0.7835, 1.2474, 0.6053, -0.3309, -6.9599, 0.2727])" CHEMBL106 FLUCONAZOLE OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F "tensor([ 0.1260, 0.1107, -0.0208, -0.0146, 0.1704, -0.1563, -0.1451, 0.0429, 0.1147, -0.2882, 0.0254, 0.0432, 0.1276, -0.1045, -0.1539, -0.0450, -0.1516, 0.1173, -0.2391, -0.1082, -0.0871, 0.0972, 0.1191, -0.0758, 0.0650, 0.3490, 0.0532, -0.0073, -0.2164, 0.0875, -0.6090, 0.1006])" CHEMBL1060 SODIUM PHOSPHATE O=P([O-])([O-])O.[Na+].[Na+] "tensor([-0.1570, -0.1218, -0.0588, -0.1333, -0.0732, -0.0072, -0.1177, -0.0136, -0.0140, 0.1435, 0.0260, -0.2005, 0.0475, -0.2060, -0.0540, 0.1083, 0.3072, -0.1758, 0.0536, -0.0286, 0.1137, 0.1053, -0.0396, -0.2726, -0.0386, 0.9278, 0.2589, -0.6130, -0.0350, -0.2298, -0.2438, -0.0520])" CHEMBL1064 SIMVASTATIN CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 "tensor([-0.0401, 0.2925, -0.0894, 0.4656, -0.3332, 0.0089, -0.2865, 0.5226, 0.0943, 0.1212, -0.4237, 0.1004, 0.2239, 0.1157, -0.2946, 0.1086, -0.1180, 0.1310, 0.1428, -0.3976, -0.0939, 0.3583, -0.1849, 0.1036, 0.0608, -0.3021, -0.2405, 0.5027, 0.2182, -0.1429, -2.5180, 0.4758])" CHEMBL1068 OXCARBAZEPINE NC(=O)N1c2ccccc2CC(=O)c2ccccc21 "tensor([-1.2353e-01, 1.3405e-01, 8.8219e-02, -4.2762e-02, 1.3413e-01, 1.5525e-01, -3.2440e-02, 3.1974e-01, 3.8770e-01, -3.4460e-01, -3.1627e-01, 4.0048e-02, 3.8800e-01, 2.2003e-01, -3.1503e-01, -3.0330e-01, -1.3842e-01, 7.5743e-03, -3.0591e-02, 9.4275e-02, -3.4311e-01, 3.6258e-01, -7.5947e-02, -1.7360e-03, -1.4473e-01, -2.5911e-01, 2.3963e-02, 2.0937e-01, 1.7482e-01, -4.2549e-01, -2.2645e+00, 2.2119e-01])" CHEMBL1069 VALSARTAN CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C "tensor([-0.1126, -0.0679, 0.2772, 0.2763, -0.1178, 0.0760, -0.0182, 0.2320, 0.1477, 0.2586, -0.3711, 0.0049, 0.5167, 0.1404, -0.0699, 0.0988, -0.0820, 0.1258, -0.0949, -0.0839, 0.0645, 0.5275, -0.1639, -0.0028, -0.0386, -0.5351, -0.2062, 0.4219, 0.2982, 0.1373, -2.3938, 0.2232])" CHEMBL107 COLCHICINE COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 "tensor([-8.5616e-02, 2.5284e-02, 2.7519e-02, 2.9165e-01, 2.8653e-01, -6.4745e-02, -2.1458e-01, 3.9233e-01, 1.1290e-01, 2.1256e-01, -6.3059e-01, -5.7690e-02, 3.9795e-01, 2.7174e-01, -2.9461e-01, -1.5767e-01, -4.0745e-01, 4.2368e-01, 4.3912e-04, -2.1350e-01, -2.7739e-01, 5.8181e-01, -1.6447e-01, 8.2190e-02, 1.1377e-01, -2.2749e-01, -1.5685e-02, 5.4643e-01, 1.8784e-01, -3.7687e-01, -2.4715e+00, 8.1439e-02])" CHEMBL1070 NABUMETONE COc1ccc2cc(CCC(C)=O)ccc2c1 "tensor([-3.6741e-01, -6.4193e-02, 3.9868e-01, 1.9799e-01, 1.5792e-01, 1.3545e-01, -2.4732e-01, 5.4592e-01, 1.1596e-01, 2.9485e-02, -8.1350e-01, -6.2518e-02, 9.1150e-01, 1.9117e-01, -3.0086e-01, -2.5665e-01, -4.5921e-01, 3.9917e-01, -2.2308e-01, -4.4257e-01, -6.6261e-01, 1.0583e+00, -2.5099e-01, -1.9148e-01, -2.6993e-03, -7.3244e-01, -2.9876e-02, 8.8099e-01, 1.7491e-01, -6.5855e-01, -4.3748e+00, 2.4463e-01])" CHEMBL1071 OXAPROZIN O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1 "tensor([ 0.1879, -0.0031, 0.2528, -0.1299, 0.0229, 0.0412, 0.2994, -0.1105, 0.1791, 0.1266, -0.1315, -0.0747, 0.0959, 0.1042, 0.2753, 0.1473, 0.0502, -0.0380, -0.0277, 0.3227, 0.2594, 0.3621, -0.1870, -0.0848, -0.1982, 0.0316, -0.0961, -0.3977, 0.0520, 0.2399, 0.0106, 0.0025])" CHEMBL1072 BUMETANIDE CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 "tensor([ 1.0508e-03, -1.2366e-01, 3.1558e-01, 1.1933e-01, -3.1536e-03, -1.6904e-01, -4.7753e-02, 4.0161e-01, -1.8065e-02, 2.2741e-01, -5.2323e-01, 1.1559e-01, 6.8740e-01, 2.2111e-01, -4.9184e-01, -2.5367e-02, -2.0206e-01, 2.3389e-01, -4.0208e-02, -2.9013e-01, -2.9146e-01, 4.7334e-01, 4.3714e-02, 1.1853e-01, -4.9120e-02, -3.6592e-01, -6.8849e-03, 8.3608e-01, 1.1408e-01, -6.1670e-01, -3.0813e+00, 1.9011e-01])" CHEMBL1073 GLIPIZIDE Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1 "tensor([-0.2577, 0.0654, 0.8587, 0.3848, 0.0886, -0.2374, 0.2231, 0.2619, 0.2596, 0.2932, -0.3908, -0.0038, 0.4972, 0.1959, -0.3061, 0.0177, -0.4407, 0.2461, -0.1245, -0.5006, 0.1942, 0.5256, -0.3258, 0.0180, 0.1049, -0.3584, -0.4487, 0.0458, 0.2842, 0.3915, -2.3492, 0.0777])" CHEMBL1075 MORICIZINE CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2 "tensor([ 1.3523e-01, 8.0507e-02, 1.6954e-01, 1.7360e-01, 2.2483e-03, -1.3354e-01, -9.4125e-02, 2.6148e-01, 2.9306e-02, 2.5292e-01, -2.8387e-01, 4.6024e-02, 5.4574e-01, 2.7112e-01, -2.7496e-01, 1.7587e-02, -3.0275e-01, 1.6923e-01, 1.0301e-01, -2.3252e-01, -2.6117e-01, 5.5241e-01, -9.5656e-03, 1.5939e-01, 9.4518e-03, -2.4675e-01, -3.7428e-02, 7.0506e-01, -3.2501e-02, -4.9269e-01, -2.5511e+00, 1.1120e-01])" CHEMBL1076347 TRICLOCARBAN O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1 "tensor([ 0.0762, -0.1642, 0.2675, -0.4353, 0.2300, -0.0544, 0.3419, 0.0879, -0.2759, -0.0023, -0.2090, 0.0294, 0.1253, -0.0046, -0.0816, 0.0566, 0.0298, 0.0188, 0.0540, 0.1111, -0.2264, 0.2443, 0.1546, -0.1841, -0.1470, 0.3282, 0.3885, 0.0431, -0.1011, -0.4966, 0.0522, 0.0268])" CHEMBL1077 BROMFENAC Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1 "tensor([-0.3549, 0.0364, -0.0521, 0.2592, 0.1978, 0.1724, -0.1907, 0.2622, 0.2597, -0.4671, -0.3779, 0.0513, 0.3813, -0.0151, -0.2405, -0.1662, -0.0702, 0.1411, 0.0226, 0.0726, -0.1821, 0.4356, -0.0753, -0.0844, -0.0299, -0.2761, 0.0781, 0.1378, 0.1168, -0.1160, -2.1200, 0.3068])" CHEMBL1077896 ROPIVACAINE CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C "tensor([ 3.3998e-02, 4.2844e-02, 6.0026e-02, 4.0793e-01, -1.0687e-01, -1.3007e-01, -1.9991e-01, 4.8916e-01, 1.3593e-01, 2.8073e-01, -5.1966e-01, 1.7557e-03, 7.7332e-01, 2.1984e-01, -3.3982e-01, 1.9991e-01, -2.3128e-01, 2.7863e-01, 7.5158e-02, -4.7392e-01, -2.6005e-01, 7.0188e-01, 2.3788e-02, 2.3964e-01, -5.0531e-02, -4.9965e-01, -2.1180e-01, 8.3078e-01, 2.1247e-01, -2.7709e-01, -3.9321e+00, 2.3936e-01])" CHEMBL1078261 PROPIVERINE CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1 "tensor([-3.1809e-02, 5.5630e-02, -6.7268e-02, 1.2646e-01, -1.2097e-01, 1.1644e-03, -2.9559e-01, 3.0474e-01, 6.0631e-02, 4.6815e-02, -3.1477e-01, -8.8855e-03, 6.5040e-01, 3.0827e-01, -2.7255e-01, 1.2928e-01, -1.0608e-01, 1.6795e-01, 2.0761e-02, -2.7728e-01, -1.2156e-01, 5.8898e-01, -1.1866e-01, 2.5051e-01, 1.5305e-01, -3.9048e-01, -3.2065e-01, 4.9396e-01, 6.4563e-02, -7.0408e-02, -2.8911e+00, 1.2139e-01])" CHEMBL1079 TIZANIDINE Clc1ccc2nsnc2c1NC1=NCCN1 "tensor([ 0.0686, -0.0510, -0.2100, -0.3713, -0.2849, 0.0246, -0.0868, -0.0441, -0.2611, 0.3684, -0.2644, -0.1413, 0.1992, 0.0161, 0.0676, 0.1186, -0.0457, 0.1198, 0.0625, 0.1580, -0.0192, 0.0310, 0.1140, -0.2089, 0.0396, 0.2048, -0.0588, -0.0959, 0.0563, 0.1330, -0.0050, 0.0627])" CHEMBL1079604 METAXALONE Cc1cc(C)cc(OCC2CNC(=O)O2)c1 "tensor([-0.6075, 0.0614, 1.0621, 0.4652, 0.0825, -0.2262, 0.0986, 0.4279, 0.3652, 0.3257, -0.5271, 0.1226, 0.9774, 0.2838, -0.5427, -0.1591, -0.8958, 0.5650, -0.3900, -0.6940, 0.2547, 1.1956, -0.5193, -0.2532, 0.4440, -0.6829, -0.5251, 0.5523, 0.4840, 0.3273, -4.6657, 0.3828])" CHEMBL1079742 ERLOTINIB HYDROCHLORIDE C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Cl "tensor([ 0.1286, -0.0329, -0.0083, 0.1098, 0.2090, -0.0102, -0.0604, 0.0995, -0.0456, 0.1993, -0.1576, 0.1941, 0.0469, 0.0231, -0.0191, 0.0231, -0.1274, 0.2448, 0.1427, -0.0550, -0.2229, 0.0564, -0.1611, 0.0034, 0.1164, -0.0919, 0.0790, 0.2465, 0.1464, -0.0616, -0.4470, 0.1392])" CHEMBL108 CARBAMAZEPINE NC(=O)N1c2ccccc2C=Cc2ccccc21 "tensor([-0.1103, 0.2444, 0.3894, -0.0119, 0.1909, 0.0481, 0.0683, 0.2860, 0.4303, -0.2394, -0.3241, 0.0778, 0.3792, 0.2056, -0.3141, -0.2354, -0.2556, 0.0311, -0.0603, 0.0551, -0.2604, 0.4966, -0.1609, 0.0472, -0.1748, -0.2947, 0.0288, 0.0586, 0.2753, -0.3051, -2.4009, 0.2376])" CHEMBL1082 AMOXICILLIN CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O "tensor([-2.1221e-01, -6.7305e-02, 2.2741e-01, 3.0866e-01, 1.4920e-01, -6.2705e-02, -7.5922e-02, 3.2934e-01, 1.5930e-01, 3.1726e-01, -5.9648e-01, 2.5844e-04, 7.0652e-01, 1.3333e-01, -2.8547e-01, -5.3083e-02, -3.9736e-01, 1.9468e-01, -2.2171e-01, -2.6219e-01, -2.6118e-01, 4.6225e-01, -1.9269e-01, -8.4819e-02, 6.5913e-02, -4.6722e-01, -1.4746e-01, 6.7126e-01, 4.0281e-01, -1.0080e-01, -2.9108e+00, 2.2630e-01])" CHEMBL1082407 ENZALUTAMIDE CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F "tensor([-0.2993, 0.0558, 0.1169, 0.0292, 0.0796, -0.0543, -0.1994, 0.3628, 0.0651, -0.0696, -0.5693, -0.1063, 0.4767, 0.2209, -0.3487, -0.0680, -0.3730, 0.2028, -0.2355, -0.1650, -0.1903, 0.4879, -0.1780, 0.0763, 0.2148, -0.1528, -0.0964, 0.5418, 0.1919, -0.3988, -2.2359, 0.1348])" CHEMBL1082607 SALMETEROL XINAFOATE O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O "tensor([-0.0486, -0.0615, 0.3993, -0.0115, 0.0099, 0.0368, 0.2999, -0.0812, 0.0737, 0.0649, 0.0527, -0.0590, 0.0635, -0.0173, -0.0097, 0.0754, 0.0306, -0.0471, -0.0812, -0.0901, 0.2280, 0.0958, -0.0561, -0.0623, 0.0154, -0.0474, -0.1131, -0.2960, -0.0104, 0.2242, 0.0796, -0.0337])" CHEMBL1083385 CLOPIDOGREL BISULFATE COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.O=S(=O)(O)O "tensor([-1.4291e-01, 2.9831e-01, 5.6140e-01, 5.6905e-01, -6.5535e-02, -3.5373e-02, -7.6645e-02, 3.2876e-01, 3.3843e-01, 1.6461e-01, -4.7727e-01, -1.6410e-01, 6.8298e-01, 4.8812e-02, -1.7019e-01, 1.7802e-03, -5.1331e-01, 2.0453e-01, -9.6967e-02, -1.5093e-01, -1.0533e-01, 7.5809e-01, -3.6879e-01, 1.5405e-02, 2.4507e-02, -4.6173e-01, -2.3471e-01, 1.6744e-01, 2.5419e-01, 1.8699e-01, -2.7981e+00, 4.7107e-02])" CHEMBL1083659 SUVOREXANT Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1 "tensor([-2.0321e-01, 3.4342e-02, 5.8416e-01, 2.9900e-01, 1.1589e-01, -1.0765e-01, 1.3809e-01, 2.0890e-01, 6.3545e-02, 2.5380e-01, -4.0994e-01, -4.7849e-04, 5.0473e-01, 1.0323e-01, -2.7723e-01, -4.5125e-02, -3.8908e-01, 3.1285e-01, 6.0280e-03, -3.5544e-01, 1.3416e-03, 5.8643e-01, -2.6057e-01, -1.4095e-02, 5.5968e-02, -3.6773e-01, -2.2945e-01, 2.9596e-01, 2.2233e-01, -2.8410e-02, -2.2410e+00, 1.9871e-01])" CHEMBL1083993 AMIODARONE HYDROCHLORIDE CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl "tensor([-1.4092e-01, 3.8658e-02, 2.2069e-01, 5.3803e-01, -2.3365e-02, -4.6895e-02, -9.7826e-02, 2.9152e-01, 8.4458e-02, 2.9022e-01, -4.0003e-01, 7.8346e-02, 5.3542e-01, 4.7676e-02, -1.7061e-01, 1.0756e-01, -1.9753e-01, 2.1945e-01, -2.2061e-02, -1.2624e-01, 1.2805e-01, 4.2351e-01, -3.0328e-01, 2.6070e-01, -1.7606e-03, -3.2467e-01, -2.6792e-01, 3.5814e-01, 1.7772e-01, 8.0246e-02, -2.3863e+00, 2.1247e-01])" CHEMBL1084172 VILANTEROL TRIFENATATE O=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O "tensor([-0.0209, -0.0407, 0.2364, 0.0735, 0.0236, 0.0431, 0.2627, 0.0111, 0.0157, -0.0018, -0.0312, 0.0151, 0.0759, 0.0219, 0.0424, 0.0282, 0.0030, -0.0082, 0.0047, -0.0079, 0.2252, 0.0905, -0.0826, -0.0287, 0.0082, -0.0182, -0.0887, -0.2619, -0.0019, 0.1927, 0.1087, -0.0151])" CHEMBL1085 ACETOPHENAZINE CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2 "tensor([-0.0622, -0.0827, 0.0347, 0.2766, 0.0791, 0.0071, -0.1474, 0.2698, 0.1156, 0.2203, -0.1860, -0.1108, 0.5831, 0.2124, -0.2914, -0.1238, -0.2706, 0.2337, 0.0589, -0.4056, -0.2835, 0.4364, -0.1744, 0.0367, 0.0475, -0.4043, -0.2028, 0.5776, 0.1259, -0.3448, -2.5288, 0.1408])" CHEMBL108545 METHYL SALICYLATE COC(=O)c1ccccc1O "tensor([-0.3954, 0.2376, 0.0852, 0.4720, -0.0264, -0.0422, -0.8579, 0.7883, 0.5531, -0.0837, -1.0658, -0.3875, 1.3938, 0.6396, -0.6563, -0.2737, -0.7024, 0.5546, -0.3813, -0.6225, -0.6774, 1.5951, -0.6321, 0.1188, 0.1197, -0.8375, -0.3755, 1.0251, 0.6030, -0.3244, -6.9104, 0.1638])" CHEMBL1086 DIBUCAINE CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1 "tensor([-0.0098, -0.0421, 0.1455, 0.3573, -0.0129, -0.0696, -0.1823, 0.3065, -0.0665, 0.2508, -0.2666, 0.0097, 0.6841, 0.0944, -0.3332, 0.1291, -0.1821, 0.2284, 0.0964, -0.3032, -0.2707, 0.6722, 0.0110, 0.1808, -0.0549, -0.4433, -0.1494, 0.6714, 0.0842, -0.4024, -3.1048, 0.1390])" CHEMBL1086440 TRICLABENDAZOLE CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1 "tensor([ 1.6521e-02, -1.0747e-02, 3.9461e-01, 3.2718e-02, 3.3668e-01, 2.1944e-03, 3.8858e-02, 5.1511e-01, -2.8496e-02, 1.5261e-01, -8.3386e-01, -9.1048e-02, 8.0394e-01, 2.1210e-01, -3.4166e-01, -1.8361e-01, -4.4927e-01, 3.8680e-01, -1.1077e-02, -2.6710e-01, -6.9169e-01, 8.7286e-01, -1.6836e-01, -5.4508e-02, -1.6331e-01, -5.5636e-01, 1.4256e-01, 7.0032e-01, 2.8612e-01, -9.3902e-01, -3.4924e+00, 1.9530e-01])" CHEMBL1086863 FLUDEOXYGLUCOSE OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@@H]1O "tensor([-0.2139, 0.0240, -0.0511, 0.1616, 0.1814, -0.1306, 0.0147, 0.3448, -0.0821, -0.0466, 0.1439, -0.0549, -0.0662, -0.2103, -0.4496, -0.0138, 0.0943, -0.0140, -0.0559, -0.1231, -0.3118, 0.2453, -0.0566, -0.0619, -0.2544, 0.0816, 0.1872, -0.1763, -0.0493, 0.1317, -1.2100, -0.0349])" CHEMBL1087 MEPIVACAINE Cc1cccc(C)c1NC(=O)C1CCCCN1C "tensor([-0.3133, 0.0849, 0.9360, 0.5126, 0.0957, -0.2227, -0.0565, 0.3519, 0.4624, 0.4146, -0.6129, -0.0426, 0.8436, 0.1980, -0.5170, 0.0100, -0.7382, 0.4342, -0.1771, -0.5196, 0.2235, 1.0322, -0.4211, -0.0824, 0.3074, -0.6482, -0.6296, 0.3285, 0.3874, 0.2246, -4.1542, 0.1971])" CHEMBL10878 AGOMELATINE COc1ccc2cccc(CCNC(C)=O)c2c1 "tensor([-0.2729, -0.0237, 0.3359, 0.0679, 0.1756, 0.0485, -0.2901, 0.5130, 0.1675, 0.0065, -0.6582, -0.0725, 0.8460, 0.1323, -0.4568, -0.1785, -0.5098, 0.4452, -0.2441, -0.3851, -0.5123, 1.0791, -0.2730, -0.0479, 0.0879, -0.5874, -0.1659, 0.7599, 0.1273, -0.7564, -4.1341, 0.1226])" CHEMBL1088 MESORIDAZINE CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21 "tensor([ 0.0269, -0.0283, 0.3874, 0.0862, 0.2251, -0.0450, -0.0584, 0.3863, 0.1239, 0.2720, -0.4922, -0.0774, 0.4869, 0.2098, -0.3542, -0.1643, -0.2627, 0.2476, 0.0284, -0.5279, -0.5881, 0.4162, -0.2437, 0.0365, -0.0672, -0.4416, 0.0458, 0.5897, 0.1920, -0.7893, -2.8504, 0.0627])" CHEMBL1088977 ADEMETIONINE C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O "tensor([-0.1241, 0.0365, -0.0696, 0.3796, 0.1127, -0.1081, 0.0442, 0.3711, -0.0810, 0.2803, -0.2914, -0.1007, 0.4307, 0.0280, -0.3200, -0.0971, -0.4053, 0.3202, 0.0589, -0.3475, -0.6155, 0.6580, -0.1327, 0.0834, -0.1591, -0.4813, -0.0703, 0.4946, 0.4242, -0.3580, -2.6828, 0.0682])" CHEMBL1089 PHENELZINE NNCCc1ccccc1 "tensor([-0.1449, 0.1628, 1.1342, 0.6126, 0.2417, -0.0821, 0.3803, 0.3598, 0.7930, -0.2585, -0.2358, 0.0504, 0.6567, 0.2361, -0.5278, -0.1378, -0.4386, 0.4151, -0.2201, -0.5840, -0.0393, 0.8994, -0.3053, 0.0999, -0.3133, -0.6601, -0.3188, -0.0844, 0.3238, 0.3820, -4.4640, 0.2864])" CHEMBL1089221 BENDAZAC O=C(O)COc1nn(Cc2ccccc2)c2ccccc12 "tensor([ 0.1340, 0.1752, 0.5197, -0.1331, 0.0657, -0.0902, 0.4335, -0.0239, 0.0867, 0.1031, -0.0152, -0.0104, 0.1550, 0.1848, 0.1018, 0.0524, -0.0054, -0.1370, 0.0219, 0.1571, 0.1034, 0.2724, -0.1461, -0.0389, -0.1249, 0.2732, 0.0519, -0.3153, -0.0463, -0.0621, 0.0234, -0.1309])" CHEMBL1089318 OPICAPONE Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1 "tensor([-0.1656, -0.0606, -0.0632, 0.2225, 0.2066, 0.0146, -0.3865, 0.3582, 0.2081, 0.1550, -0.7184, -0.1492, 0.5833, 0.2786, -0.2393, -0.0353, -0.2643, 0.2076, -0.1027, -0.2794, -0.0348, 0.4271, -0.3250, 0.0293, 0.1755, -0.3091, -0.2275, 0.6125, 0.2384, -0.1155, -2.7059, 0.2401])" CHEMBL1089641 TRYPAN BLUE Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O "tensor([-0.0989, -0.2154, 0.3975, -0.0595, 0.2566, -0.0705, 0.0986, 0.0342, 0.0959, 0.2182, -0.3840, -0.0050, 0.3446, 0.2575, -0.2666, -0.1933, -0.1786, 0.2267, -0.0355, -0.1941, 0.1477, 0.3294, -0.0663, -0.2321, 0.1089, -0.2135, 0.1707, 0.4230, 0.0663, -0.0817, -1.1262, 0.1407])" CHEMBL109 VALPROIC ACID CCCC(CCC)C(=O)O "tensor([-0.3128, 0.0367, -0.0934, 0.8359, -0.4765, -0.1845, -0.5421, 0.9363, 0.2782, 0.5342, -0.9407, 0.2859, 1.3320, 0.4439, -0.8774, 0.1312, -0.5330, 0.5676, -0.3277, -0.8195, -0.4576, 1.4377, -0.1542, 0.3891, 0.1352, -1.0074, -0.5805, 1.4910, 0.5266, -0.0953, -8.0580, 0.4605])" CHEMBL1090 VIDARABINE Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O "tensor([-0.1327, 0.1668, -0.0498, 0.3169, 0.3125, 0.0250, -0.2925, 0.2349, 0.2679, -0.1189, -0.0325, 0.0914, 0.2502, -0.0035, -0.2510, -0.0622, -0.1229, 0.1506, 0.0360, -0.1421, -0.3451, 0.2337, -0.2459, -0.1591, -0.0939, -0.3544, 0.0330, 0.1488, 0.2586, -0.0399, -2.2568, 0.1669])" CHEMBL1091 HYDROCORTISONE ACETATE CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C "tensor([-1.8318e-01, 4.0384e-03, -7.1389e-03, 5.0667e-01, 1.5124e-02, -9.5387e-02, -1.4255e-01, 2.3568e-01, 1.0333e-01, -1.3089e-02, -3.5724e-01, -2.0603e-01, 4.4704e-01, 1.7224e-01, -2.6475e-01, -1.0515e-01, -1.7597e-01, 1.8886e-01, -1.3715e-01, -2.3082e-01, -3.3122e-01, 5.9450e-01, 2.2307e-04, 4.9645e-02, -6.1944e-02, -2.9904e-01, -3.4379e-01, 4.7770e-01, 2.5479e-01, -5.9489e-02, -2.4558e+00, 2.2693e-01])" CHEMBL1092 TRIHEXYPHENIDYL HYDROCHLORIDE Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1 "tensor([ 0.0266, -0.0483, -0.0271, 0.0448, 0.0886, 0.0134, -0.1915, 0.0852, 0.0782, -0.0263, 0.0440, -0.0311, 0.1560, -0.0568, -0.0603, 0.1908, -0.1856, 0.1358, -0.0737, -0.1252, -0.1307, 0.0437, -0.0216, 0.0566, 0.1748, -0.1856, -0.2736, -0.0077, -0.0436, -0.0964, -0.6869, -0.0136])" CHEMBL1092067 FLUDEOXYGLUCOSE F 18 OC[C@H]1O[C@H](O)[C@H]([18F])[C@@H](O)[C@@H]1O "tensor([-0.2139, 0.0240, -0.0511, 0.1616, 0.1814, -0.1306, 0.0147, 0.3448, -0.0821, -0.0466, 0.1439, -0.0549, -0.0662, -0.2103, -0.4496, -0.0138, 0.0943, -0.0140, -0.0559, -0.1231, -0.3118, 0.2453, -0.0566, -0.0619, -0.2544, 0.0816, 0.1872, -0.1763, -0.0493, 0.1317, -1.2100, -0.0349])" CHEMBL1093 ARTICAINE CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC "tensor([-0.0207, 0.1061, 0.0277, 0.3817, -0.0728, -0.1946, -0.1652, 0.6022, 0.0506, 0.1847, -0.5979, 0.1400, 0.8220, 0.2370, -0.4659, 0.1625, -0.2867, 0.3598, 0.0440, -0.4911, -0.2642, 0.7255, 0.0429, 0.3586, -0.0716, -0.3754, -0.3435, 0.8634, 0.2602, -0.3232, -4.1236, 0.2249])" CHEMBL1094 FELBAMATE NC(=O)OCC(COC(N)=O)c1ccccc1 "tensor([-0.2914, 0.2517, 0.1023, 0.2391, 0.0917, 0.1046, -0.0520, 0.2157, 0.5368, -0.3076, 0.0233, 0.0161, 0.2728, 0.2639, -0.3236, -0.1332, -0.3660, 0.1650, -0.1088, -0.1537, -0.1116, 0.6058, -0.3082, 0.0426, 0.1323, -0.1898, -0.0935, 0.1027, 0.1641, 0.0772, -2.5648, 0.1777])" CHEMBL1094636 NIRAPARIB NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12 "tensor([-0.2091, -0.0981, 0.0613, 0.0507, 0.1301, 0.1163, -0.0110, 0.2085, 0.1186, -0.3938, -0.1765, 0.0856, 0.3035, -0.0616, -0.3200, -0.1584, -0.2355, 0.2072, -0.1757, -0.0289, -0.1956, 0.3997, 0.0308, -0.0999, 0.0101, -0.1883, -0.0356, 0.1875, -0.0412, -0.2480, -1.7312, 0.1884])" CHEMBL1094966 PIRBUTEROL CC(C)(C)NCC(O)c1ccc(O)c(CO)n1 "tensor([-0.2566, 0.1946, 0.2353, 0.5175, -0.0265, -0.0667, -0.2350, 0.5082, 0.3113, 0.2083, -0.5621, -0.0236, 0.9548, 0.2507, -0.5188, -0.2295, -0.5221, 0.3459, -0.2639, -0.4927, -0.2964, 0.9592, -0.1907, -0.1318, 0.1694, -0.6275, -0.4323, 0.6750, 0.3567, 0.0258, -4.4184, 0.1650])" CHEMBL1095 ETHOTOIN CCN1C(=O)NC(c2ccccc2)C1=O "tensor([-0.0633, 0.2752, 0.4003, 0.4378, -0.3078, -0.2378, -0.3612, 0.5590, 0.2472, 0.2145, -0.6244, 0.0860, 1.0554, 0.5359, -0.5287, 0.1619, -0.3612, 0.2718, -0.0254, -0.4490, -0.1322, 1.1582, -0.1091, 0.3236, 0.1425, -0.5920, -0.4348, 0.8489, 0.3129, 0.0707, -5.3060, 0.2081])" CHEMBL1095097 EPLERENONE COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13 "tensor([-2.3331e-01, -7.1248e-03, -1.2931e-03, 5.3601e-01, 8.8683e-02, -1.4770e-01, -3.0298e-01, 1.3294e-01, 2.3382e-01, -3.3210e-02, -2.7309e-01, -1.6366e-01, 3.7621e-01, 2.8055e-01, -4.5205e-01, -1.0292e-01, -4.8528e-01, 1.2823e-01, -1.1996e-01, -4.0184e-01, -1.2597e-01, 4.8781e-01, -7.1117e-02, -8.6672e-03, 5.3959e-02, -1.4208e-01, -2.8397e-01, 3.1729e-01, 1.9620e-01, -2.3513e-01, -2.3486e+00, 1.0059e-01])" CHEMBL1095283 CARBENICILLIN PHENYL CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O "tensor([-0.0084, -0.0507, 0.2108, 0.1323, 0.1106, -0.0730, 0.0894, 0.3258, 0.1513, 0.2459, -0.5370, 0.0716, 0.5517, 0.2428, -0.2233, -0.0848, -0.2546, 0.1168, -0.0509, -0.1138, -0.3181, 0.3613, -0.2301, 0.0093, -0.0992, -0.3720, -0.0764, 0.5386, 0.4173, -0.3642, -2.2387, 0.1460])" CHEMBL1095292 BRETYLIUM TOSYLATE CC[N+](C)(C)Cc1ccccc1Br.Cc1ccc(S(=O)(=O)[O-])cc1 "tensor([-0.1827, 0.1138, 1.1035, 0.6299, -0.1055, -0.0985, 0.1803, 0.1250, 0.2965, 0.4206, -0.4452, 0.1290, 0.7454, 0.1794, -0.4089, 0.0969, -0.3653, 0.2724, 0.0711, -0.2767, 0.4214, 0.8310, -0.3549, -0.0462, 0.0802, -0.5012, -0.3724, -0.0067, 0.3280, 0.4664, -3.2384, 0.0518])" CHEMBL1095607 REPROTEROL Cn1c(=O)c2c(ncn2CCCNCC(O)c2cc(O)cc(O)c2)n(C)c1=O "tensor([-3.1487e-01, 2.9990e-02, 2.1683e-01, 1.9334e-01, 7.4975e-02, -1.4300e-01, -1.6867e-01, 3.5651e-01, 1.8387e-01, -6.6312e-02, -3.1894e-01, -2.3277e-02, 5.2985e-01, 1.6599e-01, -3.4671e-01, -5.9378e-02, -3.5129e-01, 3.3008e-01, -3.4031e-01, -5.3329e-01, -1.1560e-01, 5.2824e-01, -1.7033e-01, 1.1243e-03, 1.6903e-01, -2.1903e-01, -2.2567e-01, 5.5814e-01, 1.8225e-01, -2.3384e-02, -2.6086e+00, 1.0436e-01])" CHEMBL1095777 INDACATEROL CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2 "tensor([-0.1652, 0.2882, 0.4479, 0.3583, -0.0936, -0.0930, 0.1332, 0.3702, 0.0996, 0.1845, -0.3952, 0.1902, 0.5824, 0.0757, -0.3046, -0.0499, -0.3559, 0.1642, -0.3175, -0.1614, 0.1492, 0.7538, 0.0525, -0.0523, 0.1731, -0.4950, -0.1546, 0.2780, 0.1897, 0.2683, -2.6165, 0.1595])" CHEMBL1095930 CEFUROXIME AXETIL CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1 "tensor([-1.8245e-01, 1.4189e-01, -4.2955e-02, 2.3436e-01, 1.3965e-01, -9.2239e-02, -3.3331e-01, 2.6651e-01, 1.4284e-01, 9.5086e-03, -3.6656e-01, -1.4294e-01, 4.9310e-01, 2.7311e-01, -1.6872e-01, -3.7642e-02, -3.6691e-01, 2.1972e-01, -6.8138e-02, -2.8932e-01, -1.6822e-01, 4.4796e-01, -3.3321e-01, 1.9585e-01, 1.8718e-01, 2.6492e-02, -1.3634e-01, 4.3586e-01, -1.3569e-02, -1.6441e-01, -2.0420e+00, 1.5095e-03])" CHEMBL1096 AMLEXANOX CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1 "tensor([-0.0623, 0.1328, 0.3267, 0.3945, 0.0261, -0.1424, -0.0726, 0.5441, 0.0983, 0.1704, -0.8260, -0.0251, 0.8011, 0.2496, -0.3361, 0.0065, -0.4401, 0.3012, -0.0649, -0.3075, -0.2717, 0.6735, -0.1427, 0.1380, -0.0341, -0.4737, -0.1934, 0.6118, 0.3980, -0.3005, -3.3489, 0.2798])" CHEMBL1096562 METHYL AMINOLEVULINATE COC(=O)CCC(=O)CN "tensor([-0.5726, 0.3188, 0.0875, 1.0816, 0.0619, -0.0786, -0.8784, 0.8206, 0.6539, 0.1737, -1.0368, -0.3846, 1.4710, 0.4265, -0.4630, -0.3095, -1.0493, 0.7156, -0.5699, -0.7573, -0.8176, 1.4926, -0.6384, 0.0772, 0.1151, -0.8193, -0.5914, 1.3225, 0.1913, -0.4393, -7.6061, 0.1576])" CHEMBL1096882 FLUDARABINE PHOSPHATE Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O "tensor([-0.0712, 0.2001, -0.0642, 0.2866, 0.2460, -0.0266, -0.2555, 0.1487, 0.2069, -0.0973, -0.0980, 0.0401, 0.2489, 0.0289, -0.2040, -0.0388, -0.0934, 0.1273, 0.1195, -0.1331, -0.3302, 0.2318, -0.1670, -0.0838, -0.0547, -0.1882, 0.0342, 0.0920, 0.0793, 0.0053, -1.7441, 0.0793])" CHEMBL1096885 VALRUBICIN CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O "tensor([-0.1017, 0.0321, -0.0481, 0.3187, 0.0305, 0.0569, 0.0507, 0.2861, 0.1649, 0.2287, -0.2845, 0.0111, 0.3062, 0.1098, -0.0746, -0.0272, -0.1442, 0.0930, 0.0379, -0.0348, 0.2199, 0.3397, 0.0432, 0.0315, 0.0435, -0.3043, -0.1610, 0.2704, 0.0600, 0.0207, -1.4207, 0.0497])" CHEMBL1096979 BENSERAZIDE NC(CO)C(=O)NNCc1ccc(O)c(O)c1O "tensor([-2.8491e-01, 9.5125e-02, 4.7702e-01, 3.8277e-01, 3.7179e-01, 3.0647e-04, 9.9593e-02, 1.4617e-01, 5.5538e-01, -1.1269e-01, -1.9537e-01, 7.2981e-02, 2.9108e-01, 1.6178e-01, -4.2425e-01, -1.6319e-01, -1.4974e-01, 3.0898e-01, 4.1511e-02, -3.6842e-01, 1.7004e-01, 5.1718e-01, -1.7137e-01, -9.7871e-02, 2.8063e-02, -2.4941e-01, 3.2754e-03, -1.8268e-02, 2.1801e-01, 3.9577e-01, -2.4127e+00, 1.4208e-01])" CHEMBL1097279 CANGRELOR TETRASODIUM CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+] "tensor([-7.8710e-02, 4.1173e-02, -1.0292e-02, 1.9809e-01, 5.9326e-02, -5.7723e-02, -1.7244e-01, 2.1236e-01, 7.0689e-02, 1.2984e-01, -1.2561e-01, -1.7561e-01, 3.0374e-01, 7.8606e-02, -1.6493e-01, -6.7581e-02, -1.2850e-01, 1.2950e-01, 1.2202e-03, -2.7613e-01, -2.3870e-01, 2.0242e-01, -1.6288e-01, 4.5265e-02, 2.5087e-02, -1.4675e-01, -1.3116e-01, 2.9338e-01, 1.4231e-01, -2.1214e-01, -1.4339e+00, 1.7421e-02])" CHEMBL1097620 IOTHALAMATE SODIUM CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.[Na+] "tensor([-0.1295, 0.0699, -0.2572, 0.3038, 0.1332, -0.1125, -0.3911, 0.5497, 0.4387, -0.0475, -0.5994, -0.2548, 0.6688, 0.3852, -0.4621, -0.0766, -0.5035, 0.3980, -0.1865, -0.3382, 0.0426, 0.7748, -0.1403, 0.1139, 0.2234, -0.3796, -0.3715, 0.6313, 0.3254, -0.2660, -3.5395, 0.0779])" CHEMBL1098 BUPIVACAINE CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C "tensor([ 0.0607, 0.0061, 0.0371, 0.4075, -0.1341, -0.1179, -0.1795, 0.4618, 0.1289, 0.2431, -0.4629, 0.0077, 0.7104, 0.2125, -0.3381, 0.2026, -0.2496, 0.2797, 0.0712, -0.4589, -0.2449, 0.6920, 0.0265, 0.2252, -0.0375, -0.4771, -0.2486, 0.7672, 0.2047, -0.2836, -3.7388, 0.2373])" CHEMBL1098285 DISTIGMINE BROMIDE CN(CCCCCCN(C)C(=O)Oc1ccc[n+](C)c1)C(=O)Oc1ccc[n+](C)c1.[Br-].[Br-] "tensor([ 0.2084, 0.3798, 0.1115, 0.0791, -0.1496, -0.2375, -0.4655, 0.2263, 0.0261, 0.1241, -0.3742, -0.1992, 0.3240, 0.6080, -0.1607, 0.1043, -0.2325, 0.8705, -0.0115, -0.4942, -0.2587, 0.4725, -0.3639, 0.2433, 0.2080, -0.1382, -0.1298, 0.4627, -0.0487, -0.1137, -2.3502, 0.2080])" CHEMBL1098319 MESNA O=S(=O)(O)CCS "tensor([-0.3263, -0.1371, -0.3105, 0.1349, -0.1890, 0.0896, 0.2035, 0.0337, -0.0360, 0.2624, 0.5043, -0.3145, 0.1392, -0.0774, -0.0171, 0.1114, 0.1968, 0.0223, -0.0987, -0.0160, 0.1616, -0.0147, -0.1233, -0.1952, -0.0888, 1.0762, 0.0711, -0.2771, -0.0624, -0.2572, -0.2579, -0.0066])" CHEMBL1098659 WATER O "tensor([ -2.5142, 0.4543, 1.7967, 5.5835, -0.1620, 1.7556, -5.1545, 3.9963, 4.1945, 0.5048, -2.9606, 0.5115, 7.8509, 4.0673, -4.3714, -1.3750, -5.1534, 5.5156, -2.1456, -4.0852, -3.2691, 7.0499, -0.6673, 0.8468, -0.8368, -6.3684, -2.5075, 5.6747, 3.2304, -2.7552, -27.7759, 2.5349])" CHEMBL11 IMIPRAMINE CN(C)CCCN1c2ccccc2CCc2ccccc21 "tensor([-1.0952e-01, 1.5466e-01, 6.4289e-01, 4.0057e-01, 3.8618e-02, 3.1232e-03, 6.3264e-02, 4.4589e-01, 2.7881e-01, 2.1690e-01, -4.8379e-01, -7.0501e-02, 7.1684e-01, 1.4599e-01, -2.8709e-01, -1.7538e-01, -4.2295e-01, 2.8767e-01, -3.8700e-02, -3.7203e-01, -2.7878e-01, 8.8384e-01, -4.0775e-01, 1.0147e-01, -1.0179e-01, -6.6742e-01, -3.0613e-01, 2.6047e-01, 2.7262e-01, -3.5600e-01, -3.5706e+00, 5.7946e-02])" CHEMBL110 BENZNIDAZOLE O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1 "tensor([-5.6709e-02, 2.1451e-01, 4.7839e-01, -5.0345e-02, 3.0739e-02, -1.2647e-01, 3.2553e-01, -9.5177e-03, 1.3733e-01, 9.8217e-02, 7.9229e-02, -2.4419e-02, -1.5050e-03, 1.3350e-01, -2.5712e-04, 6.1890e-02, 1.1298e-03, -1.0869e-01, -1.0572e-01, -6.7017e-02, 2.5466e-01, 1.2047e-01, -1.5171e-01, -3.1653e-02, 3.7274e-02, 3.5940e-01, -6.2002e-02, -3.6528e-01, 5.5766e-02, 1.7054e-01, -3.7658e-04, -1.4221e-01])" CHEMBL1100 PARAMETHADIONE CCC1(C)OC(=O)N(C)C1=O "tensor([-0.5051, 0.3646, 0.0220, 0.7376, -0.4760, -0.0578, -0.5675, 0.7691, 0.3136, 0.3916, -0.8889, -0.0351, 1.3225, 0.7516, -0.6497, 0.0444, -0.5408, 0.2966, -0.3059, -0.4877, -0.2435, 1.2468, -0.0750, 0.3398, 0.2791, -0.6328, -0.6112, 1.6676, 0.4402, -0.3235, -7.2534, 0.4114])" CHEMBL1101 BIPERIDEN OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 "tensor([ 0.1449, -0.0458, -0.1298, -0.0136, 0.1350, -0.0174, -0.0697, 0.1416, 0.1244, -0.0153, 0.0164, 0.0890, -0.0766, -0.0901, -0.0981, 0.0430, -0.1002, 0.0326, -0.1184, -0.1232, -0.2110, 0.1190, -0.0592, -0.0496, 0.0688, 0.0766, -0.0378, -0.1729, -0.1356, 0.0979, -0.6142, 0.0074])" CHEMBL1102 GLUTETHIMIDE CCC1(c2ccccc2)CCC(=O)NC1=O "tensor([-0.1278, -0.0451, 0.0174, 0.4550, -0.3692, -0.0457, -0.4020, 0.5880, 0.2429, 0.1524, -0.7378, 0.0763, 1.0412, 0.4718, -0.4205, -0.0352, -0.1849, 0.1624, -0.0800, -0.2339, -0.3375, 0.7668, 0.0592, 0.1316, -0.0081, -0.7169, -0.4317, 0.9910, 0.2734, 0.0096, -4.9721, 0.2745])" CHEMBL1103 FURAZOLIDONE O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1 "tensor([-0.1809, -0.0208, 0.2078, -0.0355, -0.0230, -0.0846, 0.2082, -0.0683, 0.0064, 0.1585, 0.0338, -0.1259, 0.0542, 0.1575, -0.1195, -0.1278, -0.0119, -0.0922, -0.1279, -0.0599, 0.1977, -0.0518, -0.1708, -0.0744, 0.0746, 0.4880, 0.1323, -0.1784, 0.0647, 0.1268, -0.0185, 0.0381])" CHEMBL1104 EDROPHONIUM CC[N+](C)(C)c1cccc(O)c1 "tensor([ 0.1006, 0.0749, 0.5106, 0.3240, -0.1096, -0.1722, -0.5014, 0.6445, -0.0675, 0.4490, -0.9388, 0.3319, 1.2998, 0.3321, -0.7038, 0.1263, -0.3926, 0.2954, 0.2823, -0.5798, -0.5777, 1.4500, 0.0885, 0.1793, 0.1101, -0.9861, -0.1749, 1.3224, 0.2339, -0.7351, -6.6377, 0.3599])" CHEMBL110458 MIGALASTAT OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O "tensor([-0.2001, 0.2548, -0.2237, 0.2097, 0.1696, -0.3425, 0.2939, 0.2388, -0.1114, -0.2292, 0.2441, -0.0430, -0.0414, -0.1679, -0.5047, -0.1284, 0.1023, 0.0054, -0.2066, -0.3374, -0.5093, 0.4848, 0.2363, 0.0428, -0.4251, 0.2385, 0.1067, -0.1820, 0.0197, 0.2538, -1.3265, -0.0599])" CHEMBL1106 EPINASTINE NC1=NCC2c3ccccc3Cc3ccccc3N12 "tensor([-0.2355, 0.3396, 0.6560, 0.3456, -0.0257, 0.0610, 0.2564, 0.1982, 0.6026, -0.2420, -0.1369, 0.1234, 0.4073, 0.1372, -0.2495, -0.2709, -0.3142, 0.0485, -0.2341, 0.0730, 0.2067, 0.6121, -0.3008, -0.0584, -0.0910, -0.4392, -0.1107, -0.2195, 0.3628, 0.3508, -2.2491, 0.2462])" CHEMBL110691 CHLORMADINONE ACETATE CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C "tensor([-3.4222e-01, 2.1772e-02, 1.7183e-02, 2.7068e-01, 1.3115e-01, -6.1438e-02, -2.0310e-01, 4.4403e-01, 1.6198e-01, 1.6523e-01, -5.4425e-01, 6.6149e-02, 5.3284e-01, 7.5213e-05, -2.7375e-01, -4.0383e-02, -1.2339e-01, 2.7757e-01, -2.4061e-01, -3.9362e-01, -2.7629e-01, 4.2507e-01, -2.6634e-01, 1.3165e-01, 1.1097e-01, -2.9092e-01, -1.9564e-01, 4.8132e-01, 1.9819e-01, -1.7361e-02, -2.5681e+00, 2.5662e-01])" CHEMBL1107 HALOFANTRINE CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12 "tensor([-0.2521, -0.1512, 0.0789, 0.2584, -0.0341, 0.0634, -0.0973, 0.2024, -0.0720, 0.1005, -0.2779, 0.0427, 0.4891, 0.0047, -0.1883, 0.1150, -0.1922, 0.2085, -0.1359, -0.2429, 0.0226, 0.6294, 0.0066, 0.0211, 0.1263, -0.4780, -0.1558, 0.4328, 0.0771, 0.0688, -2.3013, 0.2744])" CHEMBL1108 DROPERIDOL O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 "tensor([ 0.0910, -0.1007, -0.0362, -0.2279, 0.0450, -0.0315, 0.1394, 0.0485, -0.0733, 0.0162, -0.0764, 0.0666, 0.0311, 0.0354, -0.0693, 0.0272, -0.0503, 0.0119, 0.0296, 0.0527, -0.1666, 0.1309, -0.0276, -0.0475, -0.0172, 0.2353, 0.1500, -0.0282, -0.1142, -0.0673, 0.0668, -0.0301])" CHEMBL1109 SULFAPHENAZOLE Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1 "tensor([-0.0512, 0.0430, 0.2243, -0.0077, 0.2664, -0.0829, -0.1499, 0.1759, 0.3283, -0.2045, -0.2217, 0.0998, 0.2904, 0.1114, -0.2618, -0.1531, -0.1277, 0.1790, 0.0186, -0.0524, -0.3925, 0.3579, -0.1406, -0.1307, -0.1004, -0.1264, 0.2438, 0.2874, 0.0780, -0.2862, -1.9286, 0.1801])" CHEMBL111 RIMONABANT Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 "tensor([-2.3487e-01, -1.0514e-01, 1.6368e-01, 1.7609e-01, 1.2357e-01, -3.5713e-03, -2.1293e-01, 3.4565e-01, 1.4228e-03, 4.7394e-02, -5.1338e-01, -7.9078e-02, 5.9432e-01, 9.0061e-02, -3.0570e-01, 9.1556e-03, -2.0149e-01, 2.4553e-01, -8.5449e-02, -3.1362e-01, -2.8173e-01, 4.6686e-01, -1.3031e-01, -1.8134e-02, 8.3231e-02, -3.2441e-01, -1.1836e-01, 5.4246e-01, 1.8161e-01, -2.2764e-01, -2.3995e+00, 2.0157e-01])" CHEMBL1110 ALOSETRON Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O "tensor([-1.2860e-01, 2.3147e-01, 6.5460e-01, 5.5341e-01, -6.0847e-02, -1.3483e-01, 1.6428e-02, 3.9156e-01, 3.0972e-01, 2.6120e-01, -5.9776e-01, 3.6284e-02, 7.4571e-01, 1.6112e-01, -3.5559e-01, -6.7647e-02, -4.8116e-01, 3.2242e-01, -1.7563e-02, -3.6059e-01, -3.1861e-03, 7.3143e-01, -4.0458e-01, 1.7769e-02, 8.3291e-02, -5.8474e-01, -5.7125e-01, 2.1761e-01, 4.1549e-01, 3.2959e-01, -3.3650e+00, 2.0486e-01])" CHEMBL1111 AMBRISENTAN COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O "tensor([-2.5866e-02, 4.1071e-04, 1.0493e-01, -6.5187e-02, 1.1057e-01, -4.6108e-02, -1.8488e-01, 4.1119e-01, 6.8466e-02, -3.4374e-02, -6.9754e-01, -9.4385e-02, 7.0588e-01, 2.5223e-01, -2.0768e-01, -9.1470e-02, -3.3682e-01, 2.3073e-01, -3.0197e-02, -1.4190e-01, -4.8780e-01, 6.4368e-01, -2.7416e-01, 5.8310e-02, -1.0938e-02, -3.5111e-01, -2.0612e-02, 3.8814e-01, 2.0745e-01, -2.2127e-01, -2.5962e+00, 1.0726e-01])" CHEMBL1112 ARIPIPRAZOLE O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1 "tensor([-0.0265, -0.0898, 0.3488, 0.0605, 0.1083, 0.0472, 0.3582, -0.0832, -0.0748, 0.2222, 0.0583, -0.0472, 0.0276, -0.0391, -0.0372, 0.0220, -0.0834, 0.0137, 0.0657, -0.0543, 0.0926, 0.1031, -0.0724, -0.0339, 0.0402, 0.1060, 0.0483, -0.1434, -0.1170, -0.0842, 0.0636, 0.0158])" CHEMBL1113 AMOXAPINE Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2 "tensor([ 0.1304, -0.0722, -0.2056, -0.3493, -0.1071, 0.0229, -0.0953, -0.1104, -0.1239, 0.2529, -0.1454, -0.0737, 0.2058, 0.1005, 0.2120, 0.0323, 0.1809, 0.0899, 0.0209, 0.0817, 0.0599, 0.0586, 0.0748, -0.1918, -0.0570, -0.0106, -0.0349, -0.1104, 0.0418, 0.0999, 0.0102, 0.0920])" CHEMBL1115 PYRIDOSTIGMINE CN(C)C(=O)Oc1ccc[n+](C)c1 "tensor([-0.4064, 0.3881, 0.0695, 0.6307, 0.1672, -0.2169, -0.8625, 0.6469, 0.3531, 0.1891, -0.8069, -0.2176, 0.9351, 0.3827, -0.5031, -0.2237, -0.9262, 0.5496, -0.3322, -0.6376, -0.6055, 1.4299, -0.5152, 0.1149, 0.3405, -0.4738, -0.3100, 0.8805, 0.3599, -0.3364, -5.8211, 0.0785])" CHEMBL1116 RALOXIFENE HYDROCHLORIDE Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 "tensor([-0.0321, -0.2228, -0.0354, -0.2013, 0.0817, 0.1149, -0.0609, -0.0590, -0.0651, -0.1293, -0.0887, -0.0467, 0.1548, 0.0697, -0.0449, 0.1104, -0.0782, 0.2102, 0.0244, -0.0527, -0.0399, 0.2471, 0.0096, -0.0923, 0.1089, -0.1969, 0.0217, 0.1571, 0.0159, 0.1090, -0.3572, 0.1139])" CHEMBL1117 IDARUBICIN CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O "tensor([-0.1097, 0.0708, 0.0337, 0.3819, 0.1295, 0.0427, -0.0107, 0.3650, 0.2517, 0.2648, -0.4033, -0.0279, 0.4875, 0.0587, -0.1183, -0.1011, -0.2759, 0.1753, 0.0402, -0.0830, 0.1668, 0.5997, -0.0416, -0.0543, 0.0207, -0.4871, -0.2224, 0.1991, 0.1082, 0.0126, -1.9739, 0.0232])" CHEMBL1118 DESVENLAFAXINE CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1 "tensor([-0.3287, -0.0592, 0.1838, 0.4897, 0.0225, -0.0043, -0.1831, 0.4647, 0.2567, 0.1365, -0.5606, -0.0226, 0.7037, 0.1823, -0.3451, -0.1544, -0.4849, 0.5104, -0.2587, -0.5628, -0.3679, 0.9309, -0.4678, -0.0423, 0.0622, -0.6301, -0.1518, 0.5389, 0.3054, 0.0947, -3.9468, 0.1688])" CHEMBL112 ACETAMINOPHEN CC(=O)Nc1ccc(O)cc1 "tensor([-2.2244e-01, -2.7656e-02, 5.4590e-01, 5.0772e-01, 1.4318e-01, -1.8860e-01, -5.2816e-01, 8.1573e-01, 2.8616e-01, 3.1000e-01, -1.0357e+00, -9.0149e-02, 1.4992e+00, 4.3613e-01, -6.8765e-01, -1.4575e-01, -6.9035e-01, 5.6692e-01, -1.7070e-01, -7.4777e-01, -8.9930e-01, 1.4179e+00, -2.9537e-01, -1.8491e-01, 5.4127e-03, -8.9674e-01, -2.6779e-01, 1.4996e+00, 5.0706e-01, -6.5705e-01, -6.8741e+00, 3.5933e-01])" CHEMBL1120 BISMUTH SUBSALICYLATE C1=CC=C2C(=C1)C(=O)O[Bi]O2.O "tensor([-0.5655, 0.1697, 0.5735, 0.3988, 0.0445, 0.0621, 0.1575, 0.1589, 0.0654, -0.0951, -0.4038, 0.1957, 0.7522, 0.4333, -0.3805, 0.3399, -0.2015, 0.5261, -0.2811, -0.0060, -0.0663, 0.8513, -0.3763, 0.2908, 0.4475, -0.6949, -0.5371, 0.7437, 0.5114, -0.0723, -3.7956, -0.1892])" CHEMBL1121 SINCALIDE CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O "tensor([-0.0037, -0.0604, 0.3699, 0.2048, 0.0157, -0.0742, 0.1516, 0.1308, 0.1235, 0.0542, -0.1124, 0.0116, 0.1727, 0.1582, -0.0949, -0.0993, -0.0566, 0.0673, 0.0610, -0.2220, -0.0087, 0.2728, -0.0744, -0.0547, -0.0039, -0.1441, -0.1094, 0.0504, 0.2794, 0.2093, -0.8131, -0.0388])" CHEMBL1123 DICYCLOMINE CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1 "tensor([-0.1219, 0.0312, -0.0217, 0.6341, -0.0587, -0.0518, -0.4448, 0.3505, 0.0799, 0.4063, -0.2499, -0.0500, 0.6241, 0.0101, -0.2713, 0.2539, -0.3868, 0.2997, -0.1033, -0.4981, -0.1435, 0.5343, -0.1297, 0.2972, 0.2032, -0.4107, -0.4754, 0.6657, -0.1151, -0.1814, -3.5979, 0.1876])" CHEMBL112570 CHOLESTEROL CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C "tensor([-0.0696, 0.1749, -0.1068, 0.3996, -0.1939, -0.1488, -0.1482, 0.3812, 0.1441, -0.0143, -0.2847, -0.0422, 0.3414, 0.0135, -0.3528, 0.1976, -0.2337, 0.2421, -0.0993, -0.5629, -0.2569, 0.6374, -0.1532, 0.1373, -0.0685, -0.3972, -0.3533, 0.3869, 0.2999, -0.0783, -2.5382, 0.4807])" CHEMBL1126 PENICILLIN G SODIUM CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] "tensor([-0.1366, 0.0063, 0.4251, 0.4225, 0.0741, -0.1341, 0.0510, 0.3007, 0.2543, 0.3388, -0.5568, 0.0160, 0.7107, 0.1736, -0.2841, -0.0644, -0.4277, 0.1911, -0.1348, -0.2320, -0.1661, 0.5789, -0.2733, -0.0062, -0.0458, -0.5406, -0.2886, 0.5296, 0.5138, -0.0609, -3.0320, 0.1677])" CHEMBL1128 EDROPHONIUM CHLORIDE CC[N+](C)(C)c1cccc(O)c1.[Cl-] "tensor([ 0.0677, 0.2126, 0.0963, 0.7511, -0.1328, -0.3464, -0.9035, 0.6878, 0.1168, 0.4680, -0.8879, 0.3749, 0.9973, 0.3264, -0.5872, 0.1512, -0.6400, 0.3267, 0.0488, -0.4316, -0.3780, 1.3589, -0.0591, 0.2286, 0.4350, -0.6445, -0.3269, 1.0971, 0.1867, -0.0302, -6.1177, 0.3070])" CHEMBL1129 TRIFLURIDINE O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F "tensor([-0.0407, 0.1041, -0.0517, -0.0449, 0.0979, -0.0831, -0.0161, 0.1847, -0.1152, 0.0194, -0.0614, -0.0922, -0.1711, 0.0640, -0.1716, 0.0925, 0.1512, -0.0040, 0.0663, -0.0679, -0.0198, 0.1357, -0.0371, 0.0132, 0.0855, 0.4935, 0.0513, -0.0877, -0.0198, -0.0230, 0.0380, -0.1120])" CHEMBL113 CAFFEINE Cn1c(=O)c2c(ncn2C)n(C)c1=O "tensor([-0.4636, 0.2200, 0.1557, 0.5963, 0.0743, -0.3359, -0.7177, 0.8349, 0.4138, -0.0467, -0.6630, -0.1845, 0.9909, 0.3537, -0.6213, -0.0502, -0.6235, 0.5555, -0.4478, -0.7175, -0.3542, 1.0200, -0.3854, 0.1658, 0.1850, -0.3106, -0.4797, 1.1383, 0.4922, -0.4022, -5.3844, 0.1057])" CHEMBL1131 ACITRETIN COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C "tensor([-0.0817, 0.0196, -0.0376, 0.2958, 0.3151, -0.0873, -0.1360, 0.5421, 0.1559, 0.1517, -0.8129, 0.0656, 0.5899, 0.2491, -0.2776, -0.1612, -0.4684, 0.4623, 0.0187, -0.3030, -0.3934, 0.7984, -0.2476, -0.0172, 0.1004, -0.3384, 0.0682, 0.5396, 0.2558, -0.2823, -3.0308, 0.1395])" CHEMBL113150 CETRIMIDE CCCCCCCCCCCCCC[N+](C)(C)C.[Br-] "tensor([ 0.1769, 0.2318, 0.4570, 0.6654, -0.4308, 0.0095, -0.4383, 0.2189, 0.0693, 0.5913, -0.3229, -0.0326, 0.6512, 0.3645, -0.2081, 0.8294, -0.1878, 0.9531, 0.0921, -1.0278, -0.1331, 0.6072, 0.1674, 0.0990, 0.0495, -0.7528, -0.6779, 0.5896, 0.1448, -0.0098, -4.0988, 0.2809])" CHEMBL113178 SELENOMETHIONINE C[Se]CC[C@H](N)C(=O)O "tensor([-9.1194e-01, 1.3545e-01, -1.4227e-01, 1.2378e+00, -5.5551e-02, -1.0433e-01, -6.3657e-01, 1.1086e+00, 4.7873e-01, 2.1872e-01, -8.5941e-01, -2.7766e-01, 1.5407e+00, 3.3000e-01, -9.2631e-01, -3.6987e-01, -8.5940e-01, 9.4921e-01, -3.3572e-01, -1.1964e+00, -9.8399e-01, 1.8721e+00, -8.0450e-01, 1.9912e-01, 7.1419e-03, -1.0431e+00, -3.6263e-01, 1.3533e+00, 7.1383e-01, -3.4222e-01, -8.4375e+00, 1.2848e-01])" CHEMBL1133 OXYBUTYNIN CHLORIDE CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl "tensor([-0.0538, 0.0231, -0.0442, 0.3916, -0.0488, -0.0178, -0.3712, 0.3446, 0.0837, 0.2086, -0.3221, 0.0631, 0.6027, 0.1308, -0.2048, 0.1181, -0.2130, 0.2067, -0.0266, -0.2504, -0.1362, 0.4545, -0.1443, 0.2014, 0.1523, -0.3651, -0.3142, 0.5486, -0.0318, -0.0814, -2.8856, 0.1562])" CHEMBL1134 DECAMETHONIUM BROMIDE C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-] "tensor([ 0.7264, 0.5962, 0.7141, 0.3131, -0.2559, -0.1190, -0.7110, 0.2711, 0.0426, 0.2223, -0.3569, -0.2997, 0.4334, 1.0955, 0.0217, 0.6568, 0.1844, 1.7720, 0.5093, -1.2390, -0.2865, 0.6470, -0.3907, 0.0680, -0.0539, -0.5759, -0.4142, 0.3295, 0.1131, 0.0086, -3.7851, 0.4695])" CHEMBL11359 CISPLATIN N.N.Cl[Pt]Cl "tensor([-1.7223e+00, 9.2946e-01, -1.7094e-01, 1.8560e+00, 7.4481e-01, 2.4843e-01, -1.4413e+00, 1.1913e+00, 2.7188e+00, -1.3193e+00, -6.1196e-01, -4.7669e-01, 1.7460e+00, 3.7005e-01, -1.7504e+00, -3.3120e-01, -1.7301e+00, 1.7327e+00, -7.5646e-01, -1.4189e+00, -1.4824e+00, 1.9835e+00, -9.6863e-01, 3.5744e-01, 6.8477e-01, -1.8375e+00, -9.9512e-01, 1.9301e+00, 1.5658e-01, -1.3655e-02, -1.4467e+01, 1.0764e+00])" CHEMBL1136 TELITHROMYCIN CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C "tensor([-0.0652, 0.0645, -0.0834, 0.1280, -0.0257, -0.0287, -0.1554, 0.2308, -0.0488, 0.2351, -0.1697, 0.0069, 0.2463, -0.0468, -0.1688, 0.0534, -0.2309, 0.0367, 0.0150, -0.1255, -0.1658, 0.2028, -0.0844, 0.1842, 0.1203, -0.1525, -0.1321, 0.2541, 0.0166, -0.0302, -1.2202, 0.1355])" CHEMBL1138 EZETIMIBE O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1 "tensor([-0.0858, -0.0582, 0.4568, -0.3129, 0.1054, 0.0756, 0.4149, 0.0192, -0.1876, 0.0509, -0.2016, -0.0024, 0.1238, 0.0100, 0.0623, 0.0163, -0.0357, -0.0582, -0.1589, 0.1228, -0.0270, 0.1764, -0.0440, -0.2079, 0.0129, -0.0350, 0.2524, -0.1704, -0.0113, 0.0433, 0.0923, 0.1175])" CHEMBL1139 EPOPROSTENOL CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2O/C(=C\CCCC(=O)O)C[C@@H]21 "tensor([-0.2214, 0.2348, -0.0418, 0.4460, -0.1873, -0.1590, -0.2869, 0.4933, 0.0152, 0.3295, -0.3675, 0.0368, 0.4297, 0.0469, -0.3585, 0.1351, -0.3025, 0.1175, -0.1254, -0.4394, -0.3492, 0.5280, 0.0764, 0.2058, 0.1446, -0.4454, -0.3207, 0.5200, 0.0548, -0.0202, -3.1150, 0.1701])" CHEMBL114 SAQUINAVIR CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 "tensor([ 0.0405, 0.1030, 0.1815, 0.1526, -0.0872, -0.0080, -0.0980, 0.1487, 0.1364, 0.0017, -0.2389, -0.0942, 0.2346, 0.1354, -0.1661, 0.0222, -0.2031, 0.0665, -0.0228, -0.0822, -0.0436, 0.4452, -0.1635, -0.0296, 0.0137, -0.2617, -0.2632, 0.1804, 0.1684, 0.0144, -1.4130, 0.1518])" CHEMBL1140 NIACINAMIDE NC(=O)c1cccnc1 "tensor([-0.3885, -0.0071, -0.1444, 0.1417, 0.3670, 0.1659, -0.5144, 0.5019, 0.7572, -0.6616, -0.2791, -0.0223, 0.7139, 0.2868, -0.7319, -0.3349, -0.5414, 0.2849, -0.1322, -0.1036, -0.4066, 0.9420, -0.2459, 0.0709, 0.0129, -0.3996, -0.2173, 0.2176, 0.3626, 0.1094, -5.0182, 0.4860])" CHEMBL1141 POTASSIUM IODIDE [I-].[K+] "tensor([-0.6609, 0.7226, -0.5285, 0.0880, -0.2910, -0.3183, -1.8803, -0.1812, -1.6043, 0.9764, -0.9175, 0.4673, 1.0340, 0.6318, 0.7317, -0.6040, -0.4274, -0.2646, 0.1511, 0.8239, -0.0435, 0.0042, 0.3332, -1.3240, 0.9911, 0.0053, -0.1627, -1.5643, 1.2270, -0.6398, 0.8364, 0.4152])" CHEMBL1144 PRAVASTATIN CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 "tensor([-0.1703, 0.2447, -0.1289, 0.4230, -0.3040, -0.0758, -0.1813, 0.5683, -0.0137, 0.1846, -0.4146, 0.1841, 0.2182, 0.0212, -0.4369, 0.0086, -0.1580, 0.1662, 0.0825, -0.3967, -0.1678, 0.5318, -0.0412, 0.1352, 0.0617, -0.3433, -0.1602, 0.4616, 0.3095, -0.0466, -2.5233, 0.3162])" CHEMBL1146 CEFAMANDOLE Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1 "tensor([-0.3133, 0.1199, 0.1631, 0.2846, -0.0289, -0.1076, -0.2202, 0.3601, 0.2602, 0.0807, -0.3908, -0.1516, 0.5158, 0.2355, -0.1787, -0.1010, -0.4011, 0.2249, -0.2328, -0.1451, -0.1136, 0.3775, -0.2677, 0.1291, 0.1147, -0.1790, -0.2097, 0.5053, 0.1485, -0.1061, -2.3330, 0.0783])" CHEMBL1148 TORSEMIDE Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1 "tensor([-1.0087e-01, 1.2191e-01, 8.7336e-01, 2.6754e-01, 7.7592e-02, -2.6134e-01, 5.5917e-02, 3.2763e-01, 3.5269e-01, 3.0870e-01, -4.9416e-01, -6.5008e-03, 6.5852e-01, 3.0621e-01, -4.3966e-01, -7.8945e-02, -3.9395e-01, 2.8203e-01, -1.1107e-01, -4.5203e-01, 7.0532e-04, 6.3297e-01, -3.6781e-01, -8.8894e-02, 3.0315e-02, -4.2551e-01, -2.8667e-01, 3.9597e-01, 4.2172e-01, 1.5931e-02, -3.0746e+00, 1.1870e-01])" CHEMBL1149 LEVOCARNITINE C[N+](C)(C)C[C@H](O)CC(=O)[O-] "tensor([-0.6546, 0.3073, -0.0275, 0.9956, 0.0498, -0.0771, -0.6379, 0.9028, 0.2948, 0.2318, -0.7487, -0.1724, 1.1144, 0.2931, -0.6111, -0.4859, -0.6259, 0.5831, -0.2492, -0.8806, -0.8635, 1.5983, -0.4008, -0.0493, 0.1137, -0.9647, -0.2913, 0.9938, 0.5374, -0.2481, -6.9350, 0.0487])" CHEMBL115 INDINAVIR CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O "tensor([ 4.8075e-02, 2.2087e-01, 4.9546e-01, 3.4324e-01, -1.4465e-01, -6.5920e-02, 1.2698e-01, 2.0569e-01, 2.0799e-01, 1.4059e-01, -1.5131e-01, 4.2150e-03, 3.1090e-01, 1.6265e-01, -1.5949e-01, -4.9694e-02, -2.5777e-01, 1.0230e-01, 9.2537e-02, -1.8913e-01, 1.0792e-01, 4.9900e-01, -3.0117e-01, 4.1560e-02, -3.1408e-02, -3.3515e-01, -2.5884e-01, 1.4191e-03, 2.7458e-01, 2.1367e-01, -1.5565e+00, 1.5994e-01])" CHEMBL1152 PREDNISOLONE ACETATE CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C "tensor([-1.6916e-01, 1.2710e-02, 2.4681e-02, 4.7498e-01, 5.0156e-02, -1.0635e-01, -1.8594e-01, 2.5513e-01, 9.4309e-02, 3.4916e-03, -3.7302e-01, -1.9008e-01, 4.2878e-01, 1.9749e-01, -2.6260e-01, -1.0994e-01, -1.6242e-01, 1.8026e-01, -1.2184e-01, -2.3003e-01, -3.3392e-01, 5.9152e-01, -2.2720e-03, 3.9984e-02, -1.8936e-02, -2.8681e-01, -3.3673e-01, 4.6448e-01, 2.8694e-01, -5.7330e-02, -2.4602e+00, 2.2943e-01])" CHEMBL1159 PINACIDIL CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C "tensor([-0.0363, 0.1140, 0.0997, 0.3160, -0.1236, -0.1771, -0.2848, 0.6585, 0.2636, 0.1542, -0.6440, -0.0157, 0.8254, 0.3565, -0.4277, 0.1002, -0.5756, 0.3367, -0.1177, -0.3624, -0.5061, 0.8826, -0.2798, 0.0947, 0.0763, -0.4092, -0.3163, 0.9638, 0.5105, -0.4170, -4.1568, 0.2171])" CHEMBL1159650 CLOBETASOL PROPIONATE CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C "tensor([-0.1716, -0.0096, 0.0789, 0.3448, -0.0622, -0.2056, -0.2362, 0.2423, 0.0609, 0.0754, -0.2323, 0.1227, 0.4338, 0.3087, -0.5239, -0.0427, -0.1542, 0.0304, -0.1034, -0.2747, 0.0079, 0.2630, 0.0843, 0.0635, 0.1065, -0.3437, -0.1816, 0.3648, 0.0335, -0.0635, -2.3055, 0.0455])" CHEMBL1159717 TULOBUTEROL CC(C)(C)NCC(O)c1ccccc1Cl "tensor([-0.2357, 0.3014, 0.2930, 0.5613, -0.1211, -0.1131, -0.3238, 0.5565, 0.4667, 0.1943, -0.6904, -0.0809, 1.0590, 0.4070, -0.4930, -0.1699, -0.4493, 0.2495, -0.2202, -0.5303, -0.4491, 1.0327, -0.2975, -0.0514, 0.0095, -0.7346, -0.4742, 0.7091, 0.5841, 0.0635, -5.0559, 0.1784])" CHEMBL116 AMPRENAVIR CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 "tensor([ 0.0086, 0.1212, 0.4222, 0.1711, -0.0099, -0.0415, 0.0379, 0.3390, 0.0958, 0.1922, -0.2010, 0.0446, 0.4407, 0.0858, -0.2119, 0.1098, -0.3002, 0.1588, 0.0328, -0.2877, -0.1457, 0.5306, -0.2124, -0.0045, 0.0848, -0.3942, -0.1757, 0.3290, 0.2235, -0.2671, -2.0448, 0.1434])" CHEMBL1160819 AMMONIA SOLUTION, STRONG N "tensor([ -5.0848, 1.6615, 2.1940, 8.7764, -1.2301, 2.8344, -6.9228, 6.9485, 6.9660, 0.6011, -4.5282, -0.3369, 13.2528, 6.9379, -6.5431, -0.4383, -8.2315, 7.8515, -3.6079, -7.3098, -7.4143, 9.4329, -1.6772, 2.0842, -0.2976, -10.2815, -4.9562, 9.4014, 3.7786, -4.3275, -45.4244, 4.2757])" CHEMBL1161 MOMETASONE FUROATE C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl "tensor([-0.0867, 0.0481, -0.0112, 0.1664, 0.0082, -0.1616, -0.2706, 0.3056, -0.0022, -0.0406, -0.2026, -0.0549, 0.4042, 0.3441, -0.5017, -0.0791, -0.3181, 0.0961, -0.1953, -0.2842, -0.1463, 0.4287, -0.1630, -0.0097, -0.0055, -0.2045, -0.2320, 0.2299, 0.3533, -0.0670, -1.9965, 0.0152])" CHEMBL1161681 NITROUS ACID O=NO "tensor([-3.5140e-01, -1.4370e-03, -3.3346e-01, -1.7720e-01, -3.8499e-02, 1.6424e-01, 2.9918e-01, 7.7556e-02, -1.4408e-01, 5.9172e-01, 1.3071e-01, -3.0777e-01, 2.5054e-02, 3.7290e-02, 1.3097e-01, 2.7900e-01, 5.6189e-01, -1.9620e-01, -1.4204e-01, 2.5127e-01, 1.2770e-02, 3.3361e-01, -1.8084e-01, -4.8523e-01, -4.3529e-02, 2.2624e+00, 5.0100e-01, -8.6531e-01, -1.0273e-01, -2.3920e-01, -8.6611e-01, 1.0062e-02])" CHEMBL1162 NORETHINDRONE C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C "tensor([-1.6026e-01, -7.6811e-02, 5.0959e-02, 1.9505e-01, 1.4439e-01, -1.0197e-01, -3.5161e-02, 1.3833e-01, 2.4692e-03, -1.2411e-01, -1.9811e-01, 8.1714e-02, 1.3198e-01, -6.7751e-02, -1.1037e-01, 2.1967e-02, -1.1711e-02, 2.0683e-01, -7.5601e-02, -1.3227e-03, -1.8618e-01, 1.7772e-01, 6.8612e-02, 6.3604e-02, 3.2226e-04, -1.2220e-01, -7.3462e-02, 4.4294e-02, 8.8165e-02, 2.2828e-02, -6.3178e-01, 1.7257e-01])" CHEMBL1163 ATAZANAVIR COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C "tensor([-0.0735, 0.0143, 0.3671, 0.1423, 0.0390, -0.0498, 0.0686, 0.1006, 0.2034, 0.0241, -0.2315, -0.0070, 0.2926, 0.2429, -0.1443, -0.0076, -0.1844, 0.1155, -0.0061, -0.1595, 0.0337, 0.4798, -0.2426, -0.0374, 0.0335, -0.2156, -0.1096, 0.1125, 0.2261, 0.1747, -1.3428, -0.1105])" CHEMBL1164729 FEBUXOSTAT Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O "tensor([-0.3114, 0.0939, 0.5705, 0.5456, 0.0045, -0.1660, 0.0856, 0.3099, 0.2389, 0.2914, -0.6242, 0.0337, 0.7037, 0.1311, -0.3841, -0.0422, -0.5311, 0.4640, -0.1233, -0.3424, 0.1243, 0.8959, -0.4510, 0.0400, 0.0517, -0.5675, -0.5094, 0.2770, 0.4436, 0.2879, -3.3437, 0.2509])" CHEMBL1165 MOEXIPRIL CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O "tensor([-0.1235, 0.1367, 0.5352, 0.3706, -0.0421, -0.1032, 0.1235, 0.2594, 0.1633, 0.2827, -0.2748, 0.0935, 0.4746, 0.1739, -0.1859, 0.0097, -0.2359, 0.0955, -0.0951, -0.2568, 0.1858, 0.4277, -0.1448, 0.0478, 0.1376, -0.3390, -0.1456, 0.2558, 0.2335, 0.2421, -2.0706, 0.1462])" CHEMBL1165268 IODIPAMIDE O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I "tensor([ 0.0834, -0.1743, -0.0604, -0.0261, 0.2355, -0.0173, 0.2174, 0.0666, -0.0498, 0.1078, -0.2106, -0.0648, 0.0456, 0.0452, -0.0807, 0.0005, -0.0462, 0.0582, 0.0915, 0.0768, 0.0438, 0.0397, 0.1621, -0.0655, -0.0477, 0.2293, 0.1518, 0.0940, -0.1144, -0.3068, 0.1059, 0.0012])" CHEMBL1165342 VINCAMINE CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32 "tensor([ 0.0760, 0.0787, 0.1258, 0.2642, -0.1156, -0.1200, -0.1182, 0.3617, 0.1271, 0.3000, -0.3310, 0.0889, 0.6781, 0.2055, -0.2592, 0.0183, -0.1229, 0.1720, -0.1199, -0.4060, -0.3460, 0.3312, 0.1739, 0.2222, -0.0693, -0.3803, -0.2772, 0.7276, 0.0777, -0.1814, -2.9730, 0.1986])" CHEMBL1166 ARGATROBAN CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1 "tensor([ 0.0632, 0.0905, 0.0164, 0.2596, -0.0996, -0.1562, -0.1667, 0.3435, 0.1800, 0.0506, -0.1614, -0.0408, 0.3532, 0.1803, -0.2781, 0.0399, -0.1693, 0.1866, -0.0678, -0.5122, -0.2306, 0.2827, -0.1096, 0.0834, 0.0293, -0.1984, -0.2216, 0.4948, 0.2874, -0.3142, -2.0401, 0.1898])" CHEMBL1167 SPECTINOMYCIN CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12 "tensor([-2.8781e-01, 7.1154e-04, 1.2933e-01, 3.3121e-01, 1.4087e-01, -1.5153e-01, -3.3833e-01, 4.5976e-01, 3.4122e-02, 1.6585e-01, -3.1418e-01, -1.4562e-02, 6.0637e-01, 8.7186e-02, -3.7735e-01, -4.9623e-02, -2.3896e-01, 1.0704e-01, -1.7588e-01, -4.8231e-01, -4.7174e-01, 4.6858e-01, -1.5287e-01, -2.9601e-02, -1.9713e-03, -6.0944e-01, -2.9074e-01, 5.8639e-01, 4.1607e-01, -1.9965e-01, -3.1886e+00, -5.7622e-02])" CHEMBL1168 RAMIPRIL CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21 "tensor([-0.0881, 0.1010, 0.3078, 0.3931, -0.1758, -0.0963, -0.0749, 0.4194, 0.1399, 0.2464, -0.2863, 0.0809, 0.4686, 0.0984, -0.2511, 0.1287, -0.2025, 0.1130, -0.0254, -0.3573, 0.0496, 0.4447, -0.2077, 0.1259, 0.1013, -0.3732, -0.2472, 0.3451, 0.2208, 0.0379, -2.5367, 0.2346])" CHEMBL1169 AMINOSALICYLIC ACID Nc1ccc(C(=O)O)c(O)c1 "tensor([-0.6205, 0.0056, 0.0625, 0.4236, 0.4782, 0.1122, -0.3646, 0.2706, 0.5180, -0.4999, -0.4357, 0.0663, 0.5171, -0.0244, -0.5665, -0.2449, -0.2766, 0.4284, 0.1215, -0.1705, -0.3145, 0.8469, -0.2035, -0.0442, -0.0971, -0.3105, 0.1687, 0.3636, 0.1595, -0.2313, -4.0216, 0.4745])" CHEMBL1170 TESTOSTERONE PROPIONATE CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C "tensor([-0.2751, -0.0460, -0.0743, 0.4921, -0.1775, 0.0379, -0.1934, 0.5376, 0.0329, 0.2180, -0.5275, 0.0560, 0.4574, 0.1171, -0.3318, -0.0386, -0.0778, 0.1172, -0.0668, -0.2965, -0.1758, 0.4435, -0.0742, 0.1189, 0.0413, -0.4708, -0.3574, 0.6232, 0.2161, -0.0424, -3.1043, 0.2540])" CHEMBL1171837 PONATINIB Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 "tensor([-0.1253, 0.0146, 0.5309, 0.3544, 0.1846, -0.1294, 0.0892, 0.2779, -0.0445, 0.1735, -0.4094, 0.1569, 0.4886, -0.0349, -0.2549, -0.0363, -0.3500, 0.2335, 0.0951, -0.1263, -0.0223, 0.5228, -0.2243, 0.0498, 0.0710, -0.2863, -0.1639, 0.2179, 0.1251, -0.2275, -1.7819, 0.1444])" CHEMBL1172 DESLORATADINE Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1 "tensor([-0.0319, -0.0071, 0.2737, -0.0958, -0.0574, -0.0153, 0.2031, 0.0348, -0.1624, 0.2944, -0.2746, 0.0814, 0.2844, -0.0987, 0.1193, 0.0037, -0.0595, 0.0768, 0.0058, 0.0901, 0.3365, 0.0362, 0.0255, -0.0839, 0.0453, -0.0149, -0.2344, -0.4757, -0.0925, 0.2388, 0.0222, 0.0559])" CHEMBL117287 PRUCALOPRIDE COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1 "tensor([-0.2473, -0.0213, -0.2117, 0.3715, 0.1383, 0.0329, -0.2393, 0.3954, 0.1523, 0.0987, -0.1924, -0.1513, 0.5172, 0.1669, -0.3828, -0.1284, -0.4074, 0.4319, -0.1267, -0.5040, -0.2110, 0.7373, -0.1890, 0.0305, 0.2289, -0.4239, -0.2521, 0.4823, 0.1591, -0.1203, -2.9491, 0.0513])" CHEMBL1173055 RUCAPARIB CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1 "tensor([-2.9703e-01, -7.9496e-02, 6.8107e-01, 2.7488e-01, 1.8542e-01, -1.6933e-01, -4.5773e-03, 4.0107e-01, 7.8050e-02, 2.5859e-03, -5.6810e-01, 3.7015e-02, 7.4633e-01, 2.9468e-02, -3.3756e-01, -6.8889e-02, -4.7447e-01, 3.9846e-01, -2.7767e-01, -3.7965e-01, -1.0798e-01, 7.7032e-01, -1.6962e-01, -7.2719e-02, 7.8434e-02, -4.8016e-01, -1.7173e-01, 4.8365e-01, 1.8651e-01, -1.0356e-01, -3.0411e+00, 1.9914e-01])" CHEMBL1173655 AFATINIB CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 "tensor([-0.0153, -0.0500, 0.0932, 0.0926, 0.2011, 0.0182, -0.0883, 0.3962, 0.0201, 0.2106, -0.4010, 0.0559, 0.3352, 0.0654, -0.2044, -0.0974, -0.2157, 0.2990, -0.0164, -0.2936, -0.4024, 0.5090, -0.2140, -0.0884, 0.0131, -0.3763, 0.0774, 0.4857, 0.2628, -0.2766, -2.1109, 0.1420])" CHEMBL1174 EPTIFIBATIDE N=C(N)NCCCC[C@@H]1NC(=O)CCSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O "tensor([ 0.0787, 0.1353, 0.1173, 0.0444, -0.0415, -0.0706, -0.0016, 0.0804, 0.1660, 0.0274, -0.0045, -0.0061, -0.0794, -0.0404, -0.0423, 0.0962, -0.2313, 0.0197, -0.0214, -0.0660, -0.0154, 0.0505, -0.0837, 0.0721, 0.0518, 0.1420, -0.0601, -0.0508, -0.1299, 0.0868, -0.1285, 0.0258])" CHEMBL1175 DULOXETINE CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 "tensor([-1.6913e-01, 1.7818e-02, 4.3352e-01, 1.6022e-02, -3.9880e-02, -1.1396e-01, 3.0221e-02, 4.4883e-01, 2.1807e-01, 2.3361e-03, -5.6553e-01, 3.0650e-02, 8.7383e-01, 1.9477e-01, -3.6727e-01, -2.2490e-01, -3.3483e-01, 2.1844e-01, -1.7499e-01, -3.0339e-01, -4.3606e-01, 8.8659e-01, -1.9489e-01, 4.2803e-02, -1.9278e-01, -7.1686e-01, -2.1539e-01, 5.2690e-01, 3.4393e-01, -3.7294e-01, -3.5377e+00, 1.2065e-01])" CHEMBL1177 PEMOLINE NC1=NC(=O)C(c2ccccc2)O1 "tensor([-3.0290e-01, 2.5397e-01, 3.2464e-01, 2.9128e-01, 1.8144e-01, -3.1840e-03, -2.5066e-01, 2.9408e-01, 7.0339e-01, -4.1823e-01, -2.5423e-01, -4.4596e-02, 5.1391e-01, 2.8707e-01, -3.5946e-01, -1.7023e-01, -5.4221e-01, 1.8266e-01, -2.4044e-01, 1.8182e-02, -6.4609e-02, 7.3235e-01, -3.0180e-01, 4.4718e-03, 3.8439e-02, -2.0341e-01, -8.5469e-02, 1.0955e-01, 2.1657e-01, 1.2079e-01, -3.3869e+00, 3.1748e-01])" CHEMBL117785 TETRABENAZINE COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2 "tensor([-0.1389, 0.2102, 0.1445, 0.3573, 0.2619, 0.0317, -0.2384, 0.5054, 0.1175, 0.2273, -0.5102, 0.0204, 0.5466, 0.1472, -0.1826, -0.2148, -0.3978, 0.3330, -0.1862, -0.4375, -0.5538, 0.6467, -0.1623, -0.1071, 0.1371, -0.5243, -0.0880, 0.5654, 0.1648, -0.4774, -3.2092, 0.1063])" CHEMBL1179047 CHLOROPROCAINE CCN(CC)CCOC(=O)c1ccc(N)cc1Cl "tensor([-0.1740, 0.0602, 0.0130, 0.4516, -0.1792, -0.0150, -0.4768, 0.3891, -0.0183, 0.1787, -0.3676, -0.0147, 0.9093, 0.2705, -0.4713, 0.1321, -0.3531, 0.2979, -0.0403, -0.4061, -0.1714, 0.9648, -0.0554, 0.1915, 0.2712, -0.5239, -0.2553, 0.8964, 0.1326, -0.0669, -4.3797, 0.2860])" CHEMBL118 CELECOXIB Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 "tensor([-0.2680, -0.0613, 0.7768, 0.3641, 0.1686, -0.2091, 0.0905, 0.3345, 0.1502, 0.2360, -0.6461, 0.1300, 0.6869, 0.2032, -0.3403, -0.0622, -0.3881, 0.3670, -0.1023, -0.3153, 0.0600, 0.6586, -0.4465, -0.1112, 0.1154, -0.4221, -0.1141, 0.4242, 0.3138, 0.0296, -2.7796, 0.2393])" CHEMBL1180003 CETRIMIDE CCCCCCCCCCCCCC[N+](C)(C)C "tensor([-0.0788, -0.2186, -0.0233, 0.6620, -0.3167, 0.0255, -0.4232, 0.3013, 0.1427, 0.3813, -0.3576, -0.1886, 0.6394, -0.1127, -0.4786, 0.4562, -0.3432, 0.2477, 0.0243, -0.8440, -0.2527, 0.6713, 0.0951, 0.3292, 0.1645, -0.7603, -0.7067, 0.6376, -0.0200, -0.2039, -4.4588, 0.2286])" CHEMBL1180725 PROPANTHELINE CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C "tensor([ 0.0818, 0.2277, 0.3237, 0.2577, -0.0712, -0.1894, -0.1740, 0.2661, 0.2151, 0.1471, -0.4305, -0.0494, 0.7127, 0.2413, -0.1809, -0.0677, -0.3519, 0.1534, -0.0548, -0.3025, -0.2320, 0.5392, -0.1632, 0.0959, -0.0544, -0.4030, -0.2002, 0.4760, 0.1578, -0.3426, -2.7363, 0.1681])" CHEMBL1182833 MIVACURIUM COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2 "tensor([-0.0914, 0.0494, 0.3275, 0.2727, 0.1573, 0.0622, 0.2087, 0.0583, 0.1200, 0.2625, -0.1711, -0.0125, 0.1747, 0.1020, -0.0481, -0.1193, -0.2379, 0.1251, 0.0170, -0.2442, 0.1499, 0.2590, -0.0922, -0.1109, 0.1479, -0.2758, -0.0191, 0.1089, 0.0288, 0.0764, -0.8575, 0.0215])" CHEMBL1183349 ISAVUCONAZONIUM CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1 "tensor([-0.1535, 0.1120, 0.2579, 0.1544, 0.0216, -0.0930, 0.0454, 0.1039, 0.1138, 0.0070, -0.2374, -0.0555, 0.3997, 0.2440, -0.1077, -0.1142, -0.2163, 0.0480, -0.1176, -0.2426, -0.0228, 0.2178, -0.1282, 0.0087, 0.0072, -0.2532, -0.1677, 0.1479, 0.1373, 0.1404, -1.3387, 0.0960])" CHEMBL1183717 ALMITRINE C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 "tensor([ 0.0101, 0.1365, 0.3210, 0.0699, 0.0617, -0.0451, 0.1913, 0.1113, 0.0615, 0.0275, -0.2264, 0.1382, 0.3071, 0.1498, -0.0969, -0.0830, -0.1461, 0.2639, -0.1063, -0.3008, -0.3069, 0.2468, -0.1690, 0.0118, 0.1062, -0.3627, -0.1682, 0.1826, 0.1480, 0.1242, -1.1799, 0.0966])" CHEMBL1184 ACETYLCHOLINE CHLORIDE CC(=O)OCC[N+](C)(C)C.[Cl-] "tensor([ 0.0862, 0.7721, 0.5897, 0.9572, -0.0701, -0.0170, -1.1350, 0.5323, 0.1150, 0.7436, -0.6057, -0.0597, 1.3726, 0.8204, -0.3743, 0.4392, -0.5145, 1.3236, 0.2056, -1.2612, -0.7353, 1.3130, -0.0772, -0.2727, 0.0650, -0.9259, -0.5842, 1.2472, 0.6205, -0.3495, -6.6699, 0.3001])" CHEMBL1184360 DIAMTHAZOLE CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1 "tensor([ 0.1186, 0.0867, 0.2006, 0.3045, -0.0892, -0.0678, -0.2413, 0.3690, -0.0694, 0.4261, -0.4547, 0.1160, 0.7402, 0.1673, -0.3763, 0.1118, -0.3401, 0.3422, 0.1557, -0.3806, -0.5072, 0.7652, -0.0696, 0.2268, -0.0114, -0.5028, -0.1957, 0.8934, 0.1660, -0.3444, -3.9184, 0.2673])" CHEMBL1184529 ACRIFLAVINE C[n+]1c2cc(N)ccc2cc2ccc(N)cc21 "tensor([-2.6002e-01, -6.7467e-04, 7.0002e-01, 1.6168e-01, 2.3228e-01, -3.1174e-03, -1.9854e-01, 5.4939e-01, 5.8800e-02, 1.3384e-01, -9.1855e-01, -1.1893e-02, 9.1396e-01, 1.9653e-01, -4.1735e-01, -2.2732e-01, -5.4110e-01, 3.7260e-01, -1.6429e-01, -4.9228e-01, -5.1747e-01, 1.1462e+00, -2.9655e-01, -1.6161e-01, 3.9352e-02, -8.1346e-01, 6.6723e-02, 6.2971e-01, 3.5624e-01, -3.7140e-01, -4.3835e+00, 2.4907e-01])" CHEMBL1185 ZOLMITRIPTAN CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 "tensor([-0.3664, 0.2191, 0.4649, 0.4515, 0.0548, 0.0138, -0.0534, 0.4402, 0.1522, 0.1348, -0.4297, 0.0056, 0.6153, 0.0690, -0.2706, -0.1610, -0.5761, 0.3892, -0.2088, -0.4617, -0.2128, 1.0917, -0.3678, 0.0344, 0.1677, -0.5725, -0.3428, 0.2917, 0.2086, 0.1070, -3.5371, 0.0996])" CHEMBL1185568 DITHIAZANINE CCN1C(=CC=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21 "tensor([ 0.0628, 0.1714, 0.1018, 0.0455, -0.1470, -0.1576, -0.2091, 0.3313, 0.1015, 0.2061, -0.5512, 0.2234, 0.5299, 0.1358, -0.2943, -0.0265, -0.0692, 0.1543, 0.0118, -0.1390, -0.4034, 0.5417, -0.1327, 0.2047, -0.2043, -0.4199, -0.1324, 0.5457, 0.2965, -0.1680, -2.8764, 0.1962])" CHEMBL1186579 METHYLNALTREXONE C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 "tensor([-3.1303e-01, 1.3606e-02, -1.2882e-01, 4.0922e-01, 1.6047e-01, -4.9160e-02, -2.3648e-01, 4.4058e-01, 1.6992e-01, 2.1303e-01, -4.4717e-01, -1.2430e-01, 5.9395e-01, 8.8448e-02, -3.2532e-01, -2.0324e-01, -3.0910e-01, 2.4864e-01, -1.8630e-01, -4.5035e-01, -2.5766e-01, 4.8786e-01, -1.5695e-01, -1.2420e-03, 4.8578e-02, -4.5401e-01, -4.0927e-02, 4.6585e-01, 1.2551e-01, -4.2003e-02, -2.8411e+00, 1.0569e-01])" CHEMBL1186610 ANISOTROPINE CCCC(CCC)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C "tensor([-1.3230e-02, 1.2965e-01, -1.5323e-01, 5.7924e-01, -2.9814e-01, -1.1679e-04, -2.0009e-01, 3.9475e-01, 2.2317e-02, 3.1930e-01, -4.9358e-01, 1.4155e-01, 4.8241e-01, 1.4881e-01, -4.3283e-01, 1.0557e-01, -2.8561e-01, 2.9899e-01, 6.5734e-02, -5.6565e-01, -2.1793e-01, 8.2750e-01, -1.3538e-02, 1.4457e-01, 7.7258e-02, -6.3047e-01, -2.9836e-01, 7.4526e-01, 3.8803e-01, -2.8707e-01, -3.8930e+00, 3.8967e-01])" CHEMBL1187 PHOSPHORIC ACID O=P(O)(O)O "tensor([-0.2648, -0.0421, -0.2232, -0.0306, -0.0629, 0.0640, 0.1100, 0.1043, -0.0680, 0.3538, 0.1032, -0.2703, 0.1286, 0.0028, 0.0278, 0.2237, 0.3222, -0.1270, -0.0188, 0.2097, 0.0243, 0.2401, -0.0453, -0.3751, -0.0176, 1.5101, 0.2894, -0.5409, -0.1165, -0.2014, -0.4250, -0.1142])" CHEMBL1187011 DOMIPHEN CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 "tensor([ 0.1000, -0.1418, 0.1082, 0.3937, -0.1729, -0.0095, -0.1439, 0.2676, 0.0430, 0.3186, -0.2750, -0.0760, 0.5558, -0.0128, -0.3161, 0.2984, -0.2469, 0.1730, 0.1589, -0.5739, -0.3395, 0.5232, 0.0322, 0.2569, 0.0044, -0.6007, -0.4025, 0.5453, -0.0572, -0.4915, -3.2984, 0.1534])" CHEMBL1187417 BENZALKONIUM CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 "tensor([-0.0712, -0.1147, 0.4070, 0.5847, -0.2717, -0.0305, -0.0283, 0.2232, 0.1957, 0.3462, -0.2586, -0.0957, 0.6031, -0.0127, -0.3168, 0.3039, -0.2969, 0.1636, 0.0106, -0.5759, 0.0373, 0.6235, -0.0710, 0.2378, 0.0500, -0.7121, -0.5960, 0.2935, 0.0741, 0.0640, -3.4541, 0.1660])" CHEMBL1187724 METHYLATROPINE C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2 "tensor([-2.4785e-01, 2.1674e-01, 2.2934e-01, 3.9866e-01, 1.1689e-01, -5.1758e-02, -3.5862e-01, 4.9940e-01, 1.5000e-01, 1.6829e-01, -5.3982e-01, -9.3139e-02, 5.2793e-01, 1.1703e-01, -2.7197e-01, -1.4939e-01, -3.9201e-01, 2.4318e-01, -1.3290e-01, -4.3518e-01, -2.7768e-01, 8.8130e-01, -2.7323e-01, -2.1118e-03, 1.8962e-01, -5.4620e-01, -2.9981e-01, 2.4677e-01, 2.6667e-01, -1.0156e-01, -3.3990e+00, 2.4811e-02])" CHEMBL1187833 UMECLIDINIUM OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2 "tensor([ 0.1348, -0.0537, 0.2173, 0.0474, 0.0904, -0.0060, 0.1002, 0.0423, 0.1016, -0.0905, 0.0489, 0.0311, 0.1625, -0.0054, -0.0067, 0.0411, 0.0224, -0.0487, 0.0925, 0.0008, 0.1071, 0.1742, -0.2106, -0.0120, -0.0485, -0.0774, -0.0379, -0.2884, -0.0719, 0.1881, -0.3931, -0.0072])" CHEMBL1189432 OLOPATADINE CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21 "tensor([-1.3762e-01, 6.5316e-02, 7.1113e-02, 2.5452e-01, 1.1440e-02, 8.5067e-02, -1.0652e-01, 4.7907e-01, 8.7349e-02, 2.5364e-03, -5.1428e-01, 5.3995e-02, 6.0658e-01, 1.3496e-01, -2.9907e-01, -2.8121e-01, -2.8058e-01, 2.8087e-01, -9.1739e-02, -2.5192e-01, -4.8905e-01, 7.0548e-01, -2.3024e-01, -5.2455e-02, 2.8699e-02, -5.0617e-01, -2.4960e-02, 4.9932e-01, 1.6765e-01, -4.1644e-01, -2.9308e+00, 1.1438e-01])" CHEMBL1189679 PALONOSETRON O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2 "tensor([ 2.4639e-02, 1.3721e-02, -1.0804e-01, 1.7419e-01, 2.5824e-01, 2.4768e-02, -7.4271e-02, 9.4344e-02, -1.1335e-01, 3.3795e-01, -1.0887e-01, 1.1779e-01, -2.3356e-01, -4.1948e-02, 1.0511e-01, -2.5759e-04, -5.1069e-02, 8.0644e-02, 3.1686e-02, -7.3398e-02, -5.2679e-02, -3.9168e-02, -8.0829e-02, -6.2980e-02, 2.6574e-01, 3.5159e-01, 2.8787e-02, -1.0693e-01, -2.7401e-02, -1.2279e-01, 1.9292e-02, 5.3377e-02])" CHEMBL119 TRIMETREXATE COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC "tensor([-0.0767, 0.0572, 0.5566, 0.0957, 0.2674, -0.0382, 0.0511, 0.2430, 0.1447, 0.2623, -0.6844, -0.0604, 0.5593, 0.2541, -0.3071, -0.1533, -0.3383, 0.3833, -0.0639, -0.3947, -0.2468, 0.7049, -0.2406, -0.0508, 0.0130, -0.4278, -0.0236, 0.4295, 0.2798, -0.0210, -2.6815, 0.1218])" CHEMBL1190 DECAMETHONIUM C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C "tensor([-0.2039, -0.0975, -0.0240, 0.7210, 0.0725, 0.0410, -0.5516, 0.3005, 0.2061, 0.2754, -0.3690, -0.3631, 0.5711, -0.1268, -0.3967, 0.1281, -0.4458, 0.3919, 0.0576, -0.9229, -0.4930, 0.8830, -0.2505, 0.1214, 0.1442, -0.7438, -0.4394, 0.4140, 0.0604, -0.2432, -4.2412, 0.0112])" CHEMBL1191 SULFAMETHIZOLE Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 "tensor([-5.4866e-02, 1.2173e-01, 1.2284e+00, 4.1928e-01, 1.8640e-02, -2.6803e-01, 3.7598e-01, 4.7898e-01, 3.0679e-01, 4.0214e-01, -8.4745e-01, 2.6148e-02, 1.0218e+00, 2.6349e-01, -5.3328e-01, -4.3728e-02, -8.3228e-01, 5.2889e-01, 1.1171e-03, -4.4305e-01, -1.6342e-01, 1.0207e+00, -4.5645e-01, -1.4504e-01, -4.6021e-02, -6.2545e-01, -3.6664e-01, 4.9736e-01, 5.3655e-01, -1.8347e-01, -4.3762e+00, 3.1210e-01])" CHEMBL1193 PHENIRAMINE CN(C)CCC(c1ccccc1)c1ccccn1 "tensor([-0.2525, 0.0939, 0.4224, 0.3187, -0.1072, 0.0052, -0.0394, 0.4926, 0.4137, 0.0519, -0.5235, -0.0264, 0.9006, 0.3414, -0.3111, -0.2515, -0.4344, 0.3281, -0.2050, -0.3701, -0.2427, 1.0699, -0.5555, 0.0685, -0.1046, -0.8063, -0.3746, 0.2765, 0.5044, 0.1331, -4.1978, 0.1172])" CHEMBL1194 PRILOCAINE CCCNC(C)C(=O)Nc1ccccc1C "tensor([ 8.5351e-02, 1.5279e-01, 2.2853e-01, 3.3973e-01, -2.2165e-01, -2.4105e-01, -3.0094e-01, 5.9782e-01, 2.0632e-01, 1.7063e-01, -6.5367e-01, 1.3533e-01, 1.0113e+00, 3.4129e-01, -5.0364e-01, 1.4594e-01, -1.5421e-01, 3.1568e-01, -7.2493e-02, -5.0976e-01, -3.7486e-01, 8.5012e-01, 2.4884e-03, 2.5478e-01, -1.4010e-01, -5.6021e-01, -2.4947e-01, 1.0358e+00, 3.5318e-01, -4.0047e-01, -4.9605e+00, 2.6804e-01])" CHEMBL119423 TISOPURINE Sc1[nH]cnc2nncc1-2 "tensor([ 0.1170, 0.0582, -0.0955, 0.1933, 0.1893, -0.3270, -0.0874, 0.2078, 0.3517, -0.3047, 0.0115, -0.1330, -0.0508, 0.0710, -0.3878, -0.0492, -0.1268, 0.0193, -0.2720, -0.2104, -0.1159, 0.3148, -0.0094, -0.0713, -0.1636, 1.0919, 0.2513, -0.0992, -0.2602, 0.0778, -1.5256, 0.0200])" CHEMBL1194325 ACLIDINIUM O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1 "tensor([ 0.0991, -0.1218, -0.0472, -0.2337, 0.0964, 0.0954, 0.1026, 0.1233, -0.1201, 0.0676, -0.0236, 0.0425, 0.0723, 0.0007, -0.0010, 0.0330, 0.0540, -0.0847, 0.2200, -0.0063, -0.0920, 0.0073, -0.1008, 0.0128, 0.0110, 0.0687, 0.0287, -0.1614, -0.0746, -0.2558, 0.0517, -0.0256])" CHEMBL119443 ERGONOVINE C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 "tensor([-0.1208, 0.1184, 0.0513, 0.1393, 0.0155, -0.0990, -0.4262, 0.3646, -0.0225, 0.0510, -0.6203, -0.0501, 0.5580, 0.1666, -0.4951, -0.0421, -0.3890, 0.6099, -0.1976, -0.3090, -0.3425, 0.8669, -0.0743, -0.1050, 0.0453, -0.2886, -0.1519, 0.5253, 0.3515, 0.0112, -3.0033, 0.1926])" CHEMBL1194666 DIETHYLPROPION CCN(CC)C(C)C(=O)c1ccccc1 "tensor([-0.0796, 0.0709, -0.0674, 0.4837, -0.2534, -0.1257, -0.4475, 0.5254, 0.1200, 0.1865, -0.5494, 0.0866, 1.1619, 0.4656, -0.5077, 0.0652, -0.1863, 0.4072, 0.0076, -0.4873, -0.2393, 1.0368, -0.1864, 0.3460, 0.0299, -0.6665, -0.3530, 0.9599, 0.2311, -0.0137, -5.3218, 0.2767])" CHEMBL1195 PROPOXYCAINE CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC "tensor([-0.1570, 0.0245, 0.1830, 0.5035, -0.0479, -0.0195, -0.2005, 0.4102, -0.1216, 0.3333, -0.2985, 0.0360, 0.7738, 0.1116, -0.3994, 0.1127, -0.3074, 0.2942, 0.0771, -0.4024, -0.2786, 0.7012, -0.0729, 0.2157, 0.0267, -0.4557, -0.1091, 0.8831, 0.1288, -0.5241, -3.7096, 0.2480])" CHEMBL1196 PROPARACAINE CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N "tensor([-0.1410, 0.0326, 0.1840, 0.5184, -0.0583, -0.0226, -0.2046, 0.3972, -0.1138, 0.3371, -0.2953, 0.0298, 0.7705, 0.1093, -0.4110, 0.1194, -0.2899, 0.2966, 0.0706, -0.3853, -0.2880, 0.6993, -0.0842, 0.2205, 0.0301, -0.4577, -0.1115, 0.8833, 0.1412, -0.5304, -3.7106, 0.2354])" CHEMBL1197 HEXYLCAINE CC(CNC1CCCCC1)OC(=O)c1ccccc1 "tensor([-0.1364, 0.0845, 0.0160, 0.2600, -0.1124, -0.1284, -0.4523, 0.5175, 0.2786, 0.0611, -0.4097, -0.1293, 0.8294, 0.2677, -0.4036, 0.1044, -0.3814, 0.3314, -0.2768, -0.5847, -0.3378, 0.7366, -0.1438, 0.1508, 0.2120, -0.5597, -0.5804, 0.6449, 0.2896, -0.1788, -3.9876, 0.1457])" CHEMBL1197051 ISOXSUPRINE CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 "tensor([ 0.0556, 0.0943, 0.4946, 0.1534, 0.0486, -0.1347, -0.1044, 0.4485, 0.1294, 0.1551, -0.4879, 0.0680, 0.7940, 0.2845, -0.2637, 0.0355, -0.3077, 0.2916, -0.0500, -0.4519, -0.4119, 0.7774, -0.1391, -0.0203, 0.0514, -0.6079, -0.1873, 0.5848, 0.3064, -0.3104, -3.3901, 0.1621])" CHEMBL1198 PRAMOXINE CCCCOc1ccc(OCCCN2CCOCC2)cc1 "tensor([-0.0123, -0.0858, 0.1599, 0.4896, -0.0842, -0.0422, -0.1301, 0.3533, -0.0740, 0.4003, -0.1621, 0.0256, 0.6895, 0.1611, -0.3678, 0.1393, -0.3197, 0.3365, 0.1289, -0.5844, -0.3544, 0.6812, -0.0484, 0.2006, 0.1041, -0.5297, -0.2056, 0.8878, -0.0063, -0.4707, -3.7479, 0.2311])" CHEMBL1198857 VILANTEROL OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O "tensor([-0.0871, -0.0128, 0.4785, 0.4148, 0.0176, 0.0627, 0.4932, -0.0193, 0.1323, -0.0116, 0.1001, -0.0248, 0.0558, -0.0741, -0.0048, -0.0099, -0.1039, 0.0379, -0.0281, -0.2029, 0.3511, 0.1905, -0.0693, -0.0636, -0.0922, -0.0765, -0.1371, -0.3095, -0.0557, 0.2729, -0.3627, 0.0264])" CHEMBL1199080 BRETYLIUM CC[N+](C)(C)Cc1ccccc1Br "tensor([-0.0847, 0.3832, 0.8680, 0.9424, -0.2975, -0.2125, -0.2779, 0.5012, 0.2541, 0.4113, -0.7258, 0.2363, 1.2886, 0.2736, -0.5036, 0.1659, -0.4198, 0.1864, 0.0904, -0.4234, 0.1324, 1.4380, -0.1857, 0.2643, 0.1218, -1.0253, -0.5093, 0.6929, 0.4305, 0.2115, -6.1179, 0.3170])" CHEMBL1199307 DISTIGMINE CN(CCCCCCN(C)C(=O)Oc1ccc[n+](C)c1)C(=O)Oc1ccc[n+](C)c1 "tensor([-0.1704, 0.1702, -0.0469, 0.3604, 0.0869, -0.1170, -0.4407, 0.2292, 0.1497, 0.1579, -0.2808, -0.1586, 0.3180, 0.1215, -0.2314, -0.0307, -0.5701, 0.2299, -0.1275, -0.3801, -0.2797, 0.6095, -0.2437, 0.1228, 0.2991, -0.1448, -0.2371, 0.3658, 0.0383, -0.1945, -2.4370, 0.0062])" CHEMBL1199324 FOSAPREPITANT C[C@@H](O[C@H]1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 "tensor([-0.3707, -0.0277, 0.2603, 0.2799, 0.0855, -0.0052, -0.0853, 0.2821, -0.0428, 0.1100, -0.3118, -0.0192, 0.4560, 0.0611, -0.2409, 0.0446, -0.2607, 0.2419, -0.0731, -0.2325, -0.0606, 0.4290, -0.1987, -0.0855, 0.1305, -0.1876, -0.0230, 0.2837, 0.1740, 0.1090, -1.6781, 0.1251])" CHEMBL12 DIAZEPAM CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21 "tensor([-2.5668e-01, -1.6697e-02, 1.6873e-02, 4.3776e-02, 1.0626e-01, -3.4918e-03, -4.6107e-01, 4.5719e-01, 1.2502e-01, -1.4629e-01, -6.5194e-01, -1.5561e-01, 8.7253e-01, 3.3369e-01, -3.5212e-01, -1.5155e-01, -5.0849e-01, 3.5183e-01, -1.6858e-01, -3.1551e-01, -3.8575e-01, 1.0237e+00, -3.2365e-01, 5.9604e-02, 2.0178e-01, -4.8176e-01, -2.2119e-01, 4.9805e-01, 1.1626e-01, -6.1338e-02, -3.7303e+00, 1.2386e-01])" CHEMBL1200 BENOXINATE CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N "tensor([-0.1548, -0.0044, 0.1663, 0.4914, -0.0555, -0.0095, -0.1832, 0.3865, -0.1112, 0.3270, -0.2772, 0.0117, 0.7272, 0.0875, -0.3863, 0.1277, -0.2990, 0.2828, 0.0680, -0.4119, -0.2666, 0.6494, -0.0655, 0.2161, 0.0245, -0.4450, -0.1322, 0.8341, 0.1102, -0.5075, -3.5390, 0.2379])" CHEMBL1200321 SULFISOXAZOLE DIOLAMINE Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C.OCCNCCO "tensor([-0.1491, 0.2043, 0.7436, 0.2420, 0.1862, -0.1672, 0.1328, 0.3956, 0.2470, 0.2664, -0.3738, -0.1099, 0.7141, 0.1458, -0.3316, 0.0458, -0.5710, 0.4347, -0.1730, -0.5732, 0.0202, 0.6279, -0.2246, -0.1063, -0.0923, -0.2758, -0.2497, 0.2075, 0.4493, -0.2450, -2.9177, 0.0671])" CHEMBL1200322 ESCITALOPRAM OXALATE CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=C(O)C(=O)O "tensor([-0.3116, -0.0450, -0.0722, 0.3565, 0.1357, 0.0299, -0.2047, 0.3447, 0.1560, 0.1430, -0.4051, -0.1860, 0.4868, 0.2048, -0.3095, -0.0559, -0.3894, 0.2698, -0.1167, -0.3387, -0.2273, 0.4064, -0.3146, 0.0538, 0.0722, -0.1532, -0.0535, 0.5256, 0.2394, -0.1686, -2.4022, 0.1759])" CHEMBL1200323 LABETALOL HYDROCHLORIDE CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1.Cl "tensor([-0.1017, 0.0710, 0.3363, 0.5051, -0.0209, -0.1966, -0.0559, 0.4574, 0.2924, 0.2330, -0.5648, 0.2218, 0.6385, 0.1953, -0.2644, -0.0364, -0.3345, 0.3257, -0.1530, -0.3265, -0.0827, 0.6340, -0.3600, 0.0715, 0.0744, -0.4751, -0.2723, 0.4016, 0.3402, 0.1813, -2.9512, 0.1651])" CHEMBL1200326 NICARDIPINE HYDROCHLORIDE COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl "tensor([-2.2251e-01, 8.3737e-02, 2.4191e-01, 3.9623e-01, 1.4096e-01, -3.6813e-02, -1.5101e-01, 3.2095e-01, 2.1238e-01, 1.6320e-01, -4.4062e-01, 1.7085e-02, 3.5971e-01, 1.5364e-01, -1.7631e-01, -2.5355e-02, -2.9393e-01, 2.3671e-01, -2.6620e-02, -2.2756e-01, 1.2834e-03, 4.2738e-01, -4.9178e-01, 1.1733e-01, 1.5421e-01, -1.7409e-01, -1.2697e-01, 2.9856e-01, 1.7926e-01, -1.6002e-02, -1.9754e+00, 5.3822e-02])" CHEMBL1200328 DULOXETINE HYDROCHLORIDE CNCC[C@H](Oc1cccc2ccccc12)c1cccs1.Cl "tensor([-0.1294, 0.0154, 0.1954, 0.1098, 0.0358, -0.2041, -0.1651, 0.4654, 0.1598, 0.0664, -0.5597, 0.0973, 0.7198, 0.1274, -0.4004, -0.2016, -0.2929, 0.3190, -0.1750, -0.3541, -0.5866, 0.8027, -0.1470, 0.0262, -0.1159, -0.5613, -0.1047, 0.6704, 0.2819, -0.4094, -3.3537, 0.0882])" CHEMBL1200329 TIZANIDINE HYDROCHLORIDE Cl.Clc1ccc2nsnc2c1NC1=NCCN1 "tensor([-0.0391, 0.0139, -0.0202, -0.1415, 0.0278, 0.0320, -0.1318, 0.0558, 0.0041, -0.0913, -0.2185, 0.0122, 0.2288, 0.1221, -0.1770, 0.0637, -0.2044, 0.2403, -0.0455, 0.0399, -0.1958, 0.2183, -0.0688, 0.0261, 0.0983, -0.1345, -0.1105, 0.2496, 0.2869, 0.0704, -0.9043, 0.1184])" CHEMBL1200330 PILOCARPINE HYDROCHLORIDE CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.Cl "tensor([-0.1270, 0.3440, -0.0820, 0.6938, -0.3983, -0.1185, -0.3833, 0.5919, 0.1461, 0.2180, -0.3511, 0.1349, 0.9330, 0.4423, -0.4980, -0.0340, -0.2521, 0.4076, -0.2108, -0.4720, -0.2946, 0.9117, -0.1428, 0.2215, -0.1332, -0.4525, -0.2825, 1.0065, 0.4491, -0.0389, -4.8718, 0.4200])" CHEMBL1200331 FOSFOMYCIN TROMETHAMINE C[C@@H]1O[C@@H]1P(=O)(O)O.NC(CO)(CO)CO "tensor([-0.4040, 0.5014, -0.0140, 0.7291, 0.2375, -0.2462, -0.8424, 0.5072, 0.3159, 0.3714, -0.4094, -0.1283, 1.1897, 0.1084, -0.3421, 0.0698, -0.6956, 0.5900, -0.2303, -0.4628, -0.4607, 1.0615, -0.2664, -0.2220, 0.0817, -0.3052, -0.0892, 0.7650, 0.0775, -0.0105, -4.6181, 0.0588])" CHEMBL1200332 PROTRIPTYLINE HYDROCHLORIDE CNCCCC1c2ccccc2C=Cc2ccccc21.Cl "tensor([-0.1772, 0.1666, 0.1501, 0.3966, -0.0579, -0.2102, -0.2221, 0.5467, 0.3386, 0.0892, -0.6282, 0.1581, 0.6180, 0.1933, -0.3435, -0.2179, -0.3857, 0.3427, -0.3796, -0.4398, -0.3734, 0.7227, -0.3200, 0.0419, 0.0652, -0.5890, -0.2945, 0.4374, 0.4304, 0.1027, -3.5532, 0.1785])" CHEMBL1200333 TECHNETIUM TC 99M PYROPHOSPHATE [O-]P(=O)([O-])OP(=O)([O-])[O-].[Tc+4] "tensor([-5.6650e-02, -2.4904e-01, 1.2886e-01, 3.5069e-04, 1.9491e-02, -4.8462e-03, -4.8236e-01, -2.3870e-01, 1.2007e-01, -2.1858e-01, -1.0056e-01, -2.0588e-01, 5.4446e-02, -2.6829e-01, -1.4113e-01, -5.6912e-03, 2.3222e-01, -2.4297e-01, 1.7442e-01, -2.0391e-01, 1.2927e-01, 1.1469e-01, -1.6499e-01, -7.2731e-02, -1.3081e-01, 3.4411e-01, 2.8109e-01, -6.7323e-01, -2.3999e-03, -2.0136e-01, 1.7625e-01, -5.7429e-02])" CHEMBL1200334 MORICIZINE HYDROCHLORIDE CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2.Cl "tensor([ 0.1279, 0.0945, 0.1572, 0.1809, 0.0081, -0.1477, -0.0862, 0.2403, 0.0372, 0.2594, -0.2691, 0.0366, 0.5218, 0.2923, -0.2798, -0.0078, -0.2775, 0.1717, 0.0928, -0.2549, -0.2586, 0.5076, -0.0162, 0.1701, 0.0042, -0.2249, -0.0267, 0.6977, -0.0369, -0.4638, -2.4656, 0.0974])" CHEMBL1200335 TESTOSTERONE ENANTHATE CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C "tensor([-0.2523, -0.1242, -0.0894, 0.4568, -0.1825, 0.0603, -0.1420, 0.4480, 0.0431, 0.2149, -0.4314, -0.0205, 0.3596, 0.0432, -0.3013, 0.0279, -0.0839, 0.1071, -0.0745, -0.3400, -0.1535, 0.3220, -0.0514, 0.1335, 0.0326, -0.4363, -0.3930, 0.5103, 0.1474, -0.0586, -2.6700, 0.2224])" CHEMBL1200338 PINACIDIL CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C.O "tensor([-0.0647, 0.0292, 0.0928, 0.2912, -0.1530, -0.0433, -0.2831, 0.6114, 0.3084, 0.1153, -0.5791, -0.0426, 0.7677, 0.2527, -0.4283, 0.1218, -0.5772, 0.4318, -0.1361, -0.3398, -0.5443, 0.7815, -0.3008, 0.0519, 0.0151, -0.3466, -0.3792, 0.7808, 0.4518, -0.4195, -3.9130, 0.0425])" CHEMBL1200339 PHENYLEPHRINE HYDROCHLORIDE CNC[C@H](O)c1cccc(O)c1.Cl "tensor([-0.4195, 0.1900, -0.0395, 0.7372, 0.0215, -0.4513, -0.5423, 0.9318, 0.3786, 0.1761, -0.9178, 0.2180, 0.9909, 0.2299, -0.6534, -0.3573, -0.6804, 0.6695, -0.4598, -0.7614, -0.7413, 1.1654, -0.3791, 0.0908, 0.1251, -0.6798, -0.3087, 1.0330, 0.5396, -0.0150, -5.8100, 0.2095])" CHEMBL1200340 OSELTAMIVIR PHOSPHATE CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1.O=P(O)(O)O "tensor([-0.0563, 0.2801, 0.0712, 0.2754, 0.0724, -0.1091, -0.4359, 0.2484, -0.0279, 0.2473, -0.2985, -0.1527, 0.5023, 0.2364, -0.2461, 0.2147, -0.1898, 0.1924, -0.0049, -0.2645, -0.2609, 0.6591, -0.0229, 0.2770, 0.2026, -0.2535, -0.3044, 0.4981, -0.0842, -0.0763, -2.8759, -0.0069])" CHEMBL1200341 INDECAINIDE HYDROCHLORIDE CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21.Cl "tensor([-1.1967e-01, 1.5037e-02, -8.5101e-04, 4.4020e-01, -3.9457e-02, -1.2672e-01, -4.1313e-01, 4.7195e-01, 1.8919e-01, 8.7724e-02, -5.9034e-01, 7.2584e-03, 6.8807e-01, 1.9318e-01, -3.0646e-01, -1.5684e-02, -1.9005e-01, 2.3209e-01, -1.3524e-01, -3.3823e-01, -3.1219e-01, 4.9956e-01, -1.2385e-01, 9.0432e-02, 7.2565e-02, -4.5631e-01, -3.2783e-01, 5.4993e-01, 3.0798e-01, -3.2868e-02, -3.0973e+00, 1.6798e-01])" CHEMBL1200342 PARAMETHASONE ACETATE CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C "tensor([-1.7298e-01, 4.6422e-02, 1.2445e-04, 3.4659e-01, 1.1933e-01, -1.8346e-01, -1.6083e-01, 2.4199e-01, 1.4437e-02, 5.5552e-02, -3.5145e-01, -8.2959e-02, 3.8848e-01, 1.6351e-01, -2.8782e-01, -1.3002e-01, -1.8614e-01, 1.3657e-01, -1.7810e-01, -2.3031e-01, -3.8635e-01, 6.0868e-01, -5.4134e-02, 1.0026e-01, -1.2453e-02, -2.6450e-01, -2.8089e-01, 3.9714e-01, 3.5575e-01, 2.5051e-02, -2.2888e+00, 2.2049e-01])" CHEMBL1200343 PERINDOPRIL ERBUMINE CC(C)(C)N.CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC "tensor([-0.3896, 0.0866, -0.2054, 0.4406, -0.1045, 0.0790, -0.2220, 0.3058, 0.1613, 0.2362, -0.1624, -0.0817, 0.3597, 0.0270, -0.3957, 0.1326, -0.0326, 0.1789, 0.0859, -0.4524, -0.1670, 0.2869, -0.1840, 0.0929, -0.0315, -0.1789, -0.1343, 0.4075, 0.3151, 0.0367, -2.4581, 0.1503])" CHEMBL1200345 SODIUM SUCCINATE O=C([O-])CCC(=O)O.[Na+] "tensor([-0.1151, -0.0336, -0.1244, 0.0928, -0.1390, 0.0194, 0.0049, -0.0616, 0.0823, 0.1351, -0.0864, -0.1929, -0.0812, 0.0218, 0.0777, 0.0485, -0.0419, -0.1899, -0.0376, 0.1347, -0.0993, -0.0088, 0.0225, -0.1722, -0.0570, 0.7961, 0.0974, -0.1958, -0.1838, -0.0761, -0.1577, -0.0691])" CHEMBL1200346 GADODIAMIDE CNC(=O)CN(CCN(CCN(CC(=O)NC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3] "tensor([-0.1727, 0.0399, -0.0778, 0.6868, -0.0926, 0.0292, -0.2716, 0.1245, 0.2205, 0.1085, 0.0248, -0.0779, 0.4764, 0.1852, -0.1485, -0.1693, -0.2327, 0.2070, 0.0438, -0.4410, -0.3078, 0.3737, -0.1261, 0.0957, 0.1094, -0.3879, -0.2743, 0.6044, 0.1105, -0.1231, -2.4038, 0.0368])" CHEMBL1200347 ISOPROPAMIDE IODIDE CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C.[I-] "tensor([-0.1034, 0.0141, 0.0058, 0.2131, -0.0173, 0.0659, -0.3851, 0.2680, 0.2324, -0.0718, -0.4180, -0.2424, 0.7443, 0.2382, -0.2127, -0.0581, -0.0976, 0.2714, -0.0386, -0.3514, -0.3003, 0.4310, -0.1716, 0.0543, -0.0878, -0.4198, -0.3149, 0.3002, 0.1863, -0.0965, -2.7303, 0.0569])" CHEMBL1200348 SULCONAZOLE NITRATE Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O "tensor([ 0.0662, 0.0973, 0.0848, 0.0027, 0.0184, -0.1376, -0.1298, 0.0070, -0.1579, 0.2463, -0.2028, 0.1282, 0.1231, -0.0665, 0.1111, 0.0237, -0.0052, 0.0921, 0.0991, -0.0633, 0.0344, -0.0209, 0.0391, -0.1487, 0.1849, 0.1381, 0.0497, -0.2345, -0.0725, 0.1814, 0.0609, 0.0505])" CHEMBL1200350 IODIPAMIDE SODIUM O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I)Nc1c(I)cc(I)c(C(=O)[O-])c1I.[Na+].[Na+] "tensor([ 0.0686, -0.1677, -0.0515, -0.0427, 0.2222, -0.0155, 0.1747, 0.0409, -0.0496, 0.0886, -0.1988, -0.0663, 0.0392, 0.0160, -0.0782, -0.0079, -0.0283, 0.0283, 0.0778, 0.0452, 0.0650, 0.0205, 0.1341, -0.0603, -0.0423, 0.1755, 0.1576, 0.0623, -0.0783, -0.3190, 0.1158, 0.0110])" CHEMBL1200351 SULFADIAZINE SODIUM Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.[Na+] "tensor([ 0.0384, 0.0602, 0.1240, 0.1905, 0.2626, -0.0756, -0.1811, 0.4172, 0.2912, -0.1135, -0.1886, 0.1401, 0.3317, 0.0711, -0.3390, -0.2045, -0.3045, 0.1548, -0.0157, -0.0026, -0.4498, 0.3702, -0.2467, -0.0422, -0.0817, -0.1580, 0.1480, 0.2815, 0.3390, -0.3606, -2.3551, 0.2618])" CHEMBL1200353 MEGLUMINE METRIZOATE CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO "tensor([-0.0861, 0.1599, -0.1414, 0.2154, 0.2161, -0.1026, -0.1252, 0.2950, 0.1519, 0.1700, -0.2696, -0.1744, 0.3759, 0.1873, -0.3695, -0.0945, -0.2962, 0.2690, -0.0685, -0.2437, -0.2035, 0.4487, 0.0104, 0.0838, -0.0424, -0.1770, -0.2310, 0.3883, 0.2627, -0.2503, -2.0920, -0.0121])" CHEMBL1200354 SODIUM TETRADECYL SULFATE CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-].[Na+] "tensor([-0.1373, 0.1017, -0.1410, 0.3508, -0.3155, -0.0602, -0.2582, 0.4558, 0.1689, 0.2697, -0.3541, 0.1745, 0.6091, 0.1239, -0.4248, 0.0519, -0.2855, 0.3064, -0.2484, -0.5561, -0.3200, 0.6942, -0.0325, 0.1483, 0.1731, -0.5806, -0.4289, 0.6021, 0.1697, -0.0801, -3.9588, 0.1803])" CHEMBL1200356 CYCLACILLIN CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O "tensor([-0.1912, -0.1083, -0.0068, 0.4774, 0.1678, -0.0822, -0.2243, 0.3781, 0.1889, 0.3879, -0.5936, -0.0598, 0.6321, 0.0908, -0.3515, 0.0157, -0.3976, 0.2699, -0.1781, -0.3928, -0.3667, 0.3820, -0.2058, 0.0561, 0.0376, -0.3933, -0.3026, 0.7910, 0.3652, -0.3112, -3.2016, 0.1918])" CHEMBL1200357 MOXALACTAM DISODIUM CO[C@@]1(NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21.[Na+].[Na+] "tensor([-0.0910, 0.0632, 0.1734, 0.1563, 0.1544, -0.0482, -0.1894, 0.1612, 0.0770, 0.2049, -0.3808, 0.0079, 0.4297, 0.1404, -0.0743, -0.0329, -0.3241, 0.2398, -0.1617, -0.3173, -0.2582, 0.3954, -0.2227, 0.0899, 0.1890, -0.2287, -0.0234, 0.3919, 0.0536, -0.0635, -1.8449, 0.0584])" CHEMBL1200358 SODIUM PHENYLACETATE O=C([O-])Cc1ccccc1.[Na+] "tensor([ 0.0443, 0.1209, -0.0948, 0.0259, 0.1390, -0.1113, -0.1409, 0.0350, -0.0297, 0.3030, -0.1584, 0.1100, -0.1628, 0.0347, 0.1751, -0.0503, -0.0996, -0.1323, -0.1037, 0.1734, -0.2479, 0.1048, 0.0038, -0.2299, 0.1558, 0.6190, 0.1631, -0.2766, -0.1107, 0.1088, -0.1084, -0.0231])" CHEMBL1200359 SULFAMETER COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1 "tensor([ 1.0267e-01, 4.3926e-04, 4.9676e-01, 2.1557e-02, 2.5324e-01, -7.0280e-02, 5.4953e-02, 6.3561e-01, 4.3968e-02, 2.1279e-01, -8.4808e-01, -2.4423e-02, 8.0901e-01, 2.7397e-01, -3.8040e-01, -1.6324e-01, -5.9383e-01, 4.5845e-01, 7.4583e-02, -4.3363e-01, -9.1874e-01, 8.0034e-01, -2.7962e-01, 6.6234e-03, -2.2349e-01, -4.6225e-01, 7.1676e-02, 8.1608e-01, 2.8568e-01, -9.7184e-01, -3.9039e+00, 1.7397e-01])" CHEMBL1200360 IOFETAMINE HYDROCHLORIDE I 123 CC(C)NC(C)Cc1ccc([123I])cc1.Cl "tensor([-0.1502, 0.1782, 0.0993, 0.6991, 0.0273, -0.2616, -0.6351, 0.7210, 0.3255, 0.3228, -0.7240, 0.0903, 0.9524, 0.3217, -0.3893, -0.0608, -0.4226, 0.4742, -0.2662, -0.6967, -0.5538, 0.8622, -0.1767, 0.0346, 0.2198, -0.6563, -0.4823, 0.9382, 0.4068, -0.0398, -5.0710, 0.2330])" CHEMBL1200365 AMINOHIPPURATE SODIUM Nc1ccc(C(=O)NCC(=O)[O-])cc1.[Na+] "tensor([-2.4424e-01, 7.8689e-02, -3.0339e-02, 5.6250e-01, 3.6369e-01, -9.3913e-02, -4.5041e-01, 3.3864e-01, 5.0472e-01, -2.4162e-01, -3.4518e-01, 1.4553e-01, 2.7466e-01, 1.4351e-01, -3.6660e-01, -2.2690e-01, -2.8965e-01, 2.5436e-01, 1.6692e-03, -2.2277e-01, -3.4545e-01, 4.1754e-01, -1.6827e-01, -3.1344e-02, 4.7690e-02, -8.8185e-02, 9.4206e-02, 3.2605e-01, 1.4785e-01, 1.3526e-01, -2.8978e+00, 2.4332e-01])" CHEMBL1200366 CEPHALEXIN HYDROCHLORIDE CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1.Cl.O "tensor([-0.2418, 0.1613, 0.2060, 0.3424, 0.0474, -0.0825, -0.2948, 0.3504, 0.2673, 0.2368, -0.5310, -0.1034, 0.6700, 0.2330, -0.1780, -0.0412, -0.4437, 0.2181, -0.1934, -0.1681, -0.2037, 0.5104, -0.3044, 0.1016, 0.1385, -0.3503, -0.2442, 0.5181, 0.1280, -0.0432, -2.8048, 0.1169])" CHEMBL1200367 ECHOTHIOPHATE IODIDE CCOP(=O)(OCC)SCC[N+](C)(C)C.[I-] "tensor([-0.1820, 0.2188, 0.0411, 0.7465, -0.2010, 0.0512, -0.7237, 0.3492, 0.1256, 0.3473, -0.1553, -0.0768, 0.9502, 0.1067, -0.5033, 0.1669, -0.4219, 0.4783, 0.3027, -0.6047, -0.3553, 0.9848, 0.0193, 0.1691, 0.1486, -0.3852, -0.3269, 0.7261, 0.1151, -0.1707, -4.9154, 0.1081])" CHEMBL1200368 BENTIROMIDE O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1 "tensor([-0.0476, -0.0824, 0.3466, -0.3218, 0.0523, 0.0350, 0.1638, 0.0430, -0.0007, -0.0565, -0.1552, -0.0110, 0.1082, 0.1027, -0.0399, 0.0679, -0.0608, -0.0661, -0.1308, 0.1387, 0.1672, 0.1934, -0.0845, -0.1795, 0.1782, 0.1388, 0.1016, -0.2243, 0.0094, 0.2375, 0.0714, -0.0120])" CHEMBL1200370 BENZOYL PEROXIDE O=C(OOC(=O)c1ccccc1)c1ccccc1 "tensor([-0.0194, -0.0598, -0.1880, -0.5092, -0.1107, 0.0919, 0.0596, 0.0369, 0.0115, -0.2102, -0.1053, -0.1744, 0.1758, 0.3256, -0.0259, 0.0527, 0.1120, -0.1500, -0.0712, 0.2666, 0.0463, 0.1772, -0.1351, -0.0079, 0.0365, 0.3575, 0.0262, -0.2361, 0.0443, -0.0278, -0.0143, -0.0475])" CHEMBL1200374 EXEMESTANE C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12 "tensor([-0.1929, 0.0576, 0.1321, 0.3195, 0.0872, -0.1116, -0.1878, 0.2558, 0.2654, -0.1056, -0.2549, 0.1837, 0.4505, 0.0950, -0.1120, 0.0200, -0.2261, 0.1400, -0.2183, -0.2455, -0.4029, 0.3364, -0.1625, 0.0863, 0.1068, -0.3433, -0.3749, 0.3914, 0.2925, -0.0363, -1.9062, 0.3726])" CHEMBL1200375 EDETATE CALCIUM DISODIUM O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+] "tensor([-0.0957, 0.0099, -0.2113, 0.2838, -0.0983, 0.1443, 0.0754, -0.2201, -0.0088, 0.0890, 0.3309, -0.0422, 0.0105, 0.0736, 0.1764, -0.1120, 0.0578, -0.1225, 0.0540, -0.0687, -0.0500, -0.0801, -0.1006, 0.0009, 0.0442, 0.1851, 0.0228, 0.0423, -0.0919, -0.0770, 0.0714, 0.0264])" CHEMBL1200376 BETAMETHASONE BENZOATE C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccccc1)C(=O)CO "tensor([-0.1749, 0.0842, 0.0084, 0.1599, -0.0260, -0.1739, -0.2753, 0.3145, 0.0087, -0.0383, -0.1955, -0.0392, 0.3986, 0.2575, -0.4355, -0.0438, -0.2625, 0.0193, -0.1864, -0.3219, -0.1584, 0.3666, -0.1331, 0.0221, 0.0794, -0.2884, -0.2160, 0.2363, 0.2970, -0.0984, -1.9592, -0.0027])" CHEMBL1200377 AMPHETAMINE ASPARTATE CC(N)Cc1ccccc1.NC(CC(=O)O)C(=O)O "tensor([-0.3332, 0.1684, -0.0238, 0.5828, -0.0279, -0.0718, -0.5676, 0.5580, 0.4264, 0.1752, -0.5446, 0.1226, 0.6399, 0.2215, -0.3151, -0.0601, -0.2358, 0.2799, -0.0301, -0.4630, -0.4770, 0.6461, -0.1484, -0.1080, 0.2568, -0.5353, -0.3800, 0.6842, 0.3998, 0.0778, -3.9897, 0.1404])" CHEMBL1200379 APRACLONIDINE HYDROCHLORIDE Cl.Nc1cc(Cl)c(N=C2NCCN2)c(Cl)c1 "tensor([-3.3853e-01, 1.5985e-01, -4.9188e-02, 1.1324e-02, 2.9553e-01, -3.9384e-04, -1.7103e-01, -2.0694e-02, 1.6266e-01, -2.1217e-01, -6.1839e-02, -4.6569e-02, 2.2759e-01, 1.0310e-01, -1.0966e-01, 4.5823e-02, -1.1952e-01, 2.7110e-01, 1.9226e-01, -3.5765e-02, -1.0764e-02, 3.3025e-01, 7.8495e-02, -9.4928e-02, 1.3660e-01, -7.1191e-02, 1.1138e-02, 1.2339e-01, 1.1043e-01, -1.3404e-01, -1.0139e+00, 3.8934e-02])" CHEMBL1200380 ACYCLOVIR SODIUM Nc1nc([O-])c2ncn(COCCO)c2n1.[Na+] "tensor([-0.0473, 0.3342, -0.1346, 0.4139, 0.3034, -0.0559, -0.2424, 0.0501, 0.4138, -0.1413, -0.0917, -0.0425, 0.2823, 0.0519, -0.1956, -0.1916, -0.1974, 0.3307, 0.0979, -0.4098, -0.3993, 0.2897, -0.2395, 0.1419, -0.1263, -0.1257, -0.0913, 0.1942, 0.1175, -0.0110, -2.5858, 0.3245])" CHEMBL1200381 ARGININE HYDROCHLORIDE Cl.N=C(N)NCCC[C@H](N)C(=O)O "tensor([-2.4256e-01, 9.9757e-02, -3.6282e-02, 1.8108e-01, 5.2485e-04, -1.6620e-01, -8.2053e-02, 2.2323e-01, 1.0813e-01, -1.1037e-01, -8.7811e-02, 7.2888e-02, 1.5559e-01, 9.7303e-02, -4.0069e-01, 1.2072e-01, -2.1567e-01, 2.6110e-01, 1.6370e-02, -2.7646e-01, -3.0321e-01, 2.3648e-01, 6.3850e-02, 1.1561e-01, 1.3193e-01, -5.1350e-02, -9.2267e-02, 2.2205e-01, 2.7412e-01, -6.1053e-02, -1.2558e+00, -1.2128e-01])" CHEMBL1200382 BEPRIDIL HYDROCHLORIDE CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1.Cl.O "tensor([ 0.0193, 0.1255, 0.3746, 0.3289, -0.0607, -0.0735, 0.1217, 0.3191, 0.1720, 0.2530, -0.1162, 0.1038, 0.5368, 0.1700, -0.1898, -0.0180, -0.2982, 0.2534, 0.0168, -0.3759, -0.2414, 0.6254, -0.2482, 0.0714, 0.0248, -0.5609, -0.3029, 0.3270, 0.2375, -0.1715, -2.5439, 0.0725])" CHEMBL1200383 BENZTROPINE MESYLATE CN1[C@H]2CC[C@@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O "tensor([-0.2307, 0.1267, 0.2359, 0.2434, 0.1307, 0.2146, -0.0711, 0.2848, 0.0970, 0.0697, -0.2927, -0.1674, 0.3763, 0.1502, -0.1820, -0.1468, -0.1355, 0.1945, -0.0634, -0.3475, -0.1179, 0.6826, -0.3349, 0.0480, -0.1155, -0.2526, -0.0699, -0.1312, 0.2015, 0.0207, -2.8787, -0.0141])" CHEMBL1200384 BETAMETHASONE DIPROPIONATE CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C "tensor([-0.1908, 0.0799, 0.0131, 0.4499, -0.0501, -0.2484, -0.2048, 0.0782, 0.0750, -0.0034, -0.1052, 0.0136, 0.3618, 0.4363, -0.5510, -0.0304, -0.2719, -0.0645, -0.0611, -0.2518, 0.0512, 0.2720, 0.1729, 0.0465, 0.1105, -0.2292, -0.1630, 0.3192, 0.0237, -0.1200, -2.0216, -0.1205])" CHEMBL1200385 ARBUTAMINE HYDROCHLORIDE Cl.Oc1ccc(CCCCNC[C@H](O)c2ccc(O)c(O)c2)cc1 "tensor([-0.0829, 0.0079, 0.3057, -0.0817, 0.1203, -0.0038, 0.2653, 0.1023, -0.0490, -0.0986, -0.0674, 0.1335, 0.2855, -0.0430, -0.1244, -0.0092, -0.1395, 0.1706, -0.1187, -0.1350, -0.0740, 0.1828, 0.1081, -0.1058, 0.0497, -0.2543, 0.0220, 0.0901, 0.0519, -0.1762, -0.5840, 0.0729])" CHEMBL1200386 PREDNICARBATE CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C "tensor([-1.0583e-01, 7.8962e-02, 3.5210e-02, 2.4606e-01, -9.8679e-04, -9.5566e-02, -2.1698e-01, 2.6441e-01, 7.7706e-03, 1.2470e-01, -3.5291e-01, -2.9223e-03, 4.1470e-01, 5.6748e-02, -2.1629e-01, 9.0368e-02, -1.3710e-01, 1.8209e-01, -1.1111e-01, -1.3536e-01, -1.2345e-01, 4.9639e-01, -4.4252e-02, 2.0553e-01, 7.4885e-02, -1.8945e-01, -1.9839e-01, 4.4931e-01, -3.6827e-02, -1.8620e-02, -2.1238e+00, 1.9645e-01])" CHEMBL1200387 AMPHETAMINE ADIPATE CC(N)Cc1ccccc1.O=C(O)CCCCC(=O)O "tensor([-0.1409, 0.0599, 0.0384, 0.5992, -0.1065, -0.1801, -0.4749, 0.5117, 0.2978, 0.2821, -0.5432, -0.0299, 0.6642, 0.2415, -0.3026, -0.0540, -0.5298, 0.2615, -0.2143, -0.4153, -0.4852, 0.6323, -0.0314, -0.0047, 0.1946, -0.4716, -0.4672, 0.7448, 0.2247, -0.0707, -3.7532, 0.1515])" CHEMBL1200388 CLOXACILLIN SODIUM Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12.O.[Na+] "tensor([-0.1780, 0.0166, 0.4671, 0.2178, 0.0024, -0.1114, 0.0184, 0.2689, 0.2633, 0.2720, -0.3995, 0.0656, 0.4762, 0.1519, -0.2180, -0.0070, -0.2958, 0.2259, -0.0768, -0.3647, -0.0201, 0.4564, -0.3273, 0.0796, 0.0639, -0.3953, -0.2671, 0.2153, 0.5732, 0.1271, -2.3366, 0.1526])" CHEMBL1200391 TROMETHAMINE NC(CO)(CO)CO "tensor([-0.3864, 0.5235, -0.0261, 0.8975, 0.5272, -0.1147, -0.8375, 0.3825, 1.0554, -0.5078, -0.1243, 0.0296, 0.8289, -0.1627, -0.5430, -0.2959, -1.0565, 0.6264, -0.5444, -0.1011, -0.3938, 0.8737, -0.1433, -0.0651, -0.0318, -0.1414, -0.1009, 0.5077, -0.2848, -0.0638, -5.6104, 0.5004])" CHEMBL1200392 DOXYLAMINE SUCCINATE CN(C)CCOC(C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O "tensor([-0.1328, -0.0251, -0.0908, 0.1422, -0.0428, 0.0089, -0.3390, 0.2988, 0.2251, -0.0624, -0.3745, -0.1934, 0.5949, 0.3040, -0.2661, -0.1319, -0.3362, 0.1917, -0.0706, -0.1815, -0.3189, 0.6206, -0.2601, 0.0854, 0.0556, -0.3018, -0.2747, 0.3683, 0.1232, -0.0913, -2.6407, -0.0033])" CHEMBL1200393 GREPAFLOXACIN HYDROCHLORIDE Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1.Cl "tensor([-2.7285e-01, 1.1088e-01, 4.6437e-01, 5.3701e-01, 2.6564e-01, -1.8749e-01, 1.5186e-03, 3.2553e-01, 2.7053e-01, 2.8555e-01, -3.9187e-01, 1.0092e-02, 5.9034e-01, 1.4684e-01, -2.9971e-01, -1.2523e-02, -3.7750e-01, 4.2935e-01, -1.2315e-01, -5.0222e-01, 2.9836e-01, 5.6061e-01, -3.0436e-01, 2.4353e-02, 1.8324e-01, -3.7711e-01, -4.4165e-01, 2.4435e-01, 2.2978e-01, 1.2289e-01, -2.7140e+00, 1.4728e-01])" CHEMBL1200395 ORPHENADRINE CITRATE Cc1ccccc1C(OCCN(C)C)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O "tensor([-0.1237, 0.1381, 0.4304, 0.5695, 0.0066, -0.1830, -0.0884, 0.2538, 0.2593, 0.2701, -0.3992, 0.1348, 0.4431, 0.1502, -0.2060, -0.1481, -0.4427, 0.1854, 0.0064, -0.1285, -0.0343, 0.5177, -0.2422, -0.0716, 0.1536, -0.2916, -0.2943, 0.2411, 0.2094, 0.1868, -2.1683, 0.1038])" CHEMBL1200396 BUPIVACAINE HYDROCHLORIDE CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C.Cl "tensor([-2.5064e-02, 1.0492e-01, 8.2317e-03, 3.4444e-01, -9.6334e-02, -3.9078e-02, -3.4117e-01, 5.2698e-01, 1.0049e-01, 3.5506e-01, -4.0213e-01, -1.5054e-02, 7.0591e-01, 1.8243e-01, -3.0832e-01, 2.7845e-01, -3.1258e-01, 2.3120e-01, -3.2778e-03, -4.4713e-01, -1.7573e-01, 7.2435e-01, 9.8741e-02, 1.7196e-01, -6.6629e-02, -4.0921e-01, -1.3348e-01, 6.4298e-01, 3.6575e-01, -3.3002e-01, -3.5197e+00, 1.2990e-01])" CHEMBL1200397 BUTENAFINE HYDROCHLORIDE CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12.Cl "tensor([-0.3351, 0.0256, 0.3982, 0.5910, 0.1626, -0.1005, -0.1468, 0.4425, 0.1679, 0.2367, -0.5489, 0.0856, 0.5025, 0.1468, -0.2485, -0.1565, -0.4028, 0.3628, -0.1300, -0.3077, -0.2211, 0.7033, -0.4214, -0.0381, 0.1496, -0.4196, -0.1410, 0.2925, 0.3189, 0.2205, -2.9472, 0.0867])" CHEMBL1200398 BUTOCONAZOLE NITRATE Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1.O=[N+]([O-])O "tensor([ 0.2384, 0.0600, -0.0542, -0.0982, 0.0329, -0.1550, 0.0105, 0.1491, -0.1462, 0.3007, -0.2405, 0.1834, 0.0808, -0.0652, 0.0662, -0.0212, -0.0816, 0.0730, 0.1546, 0.0483, -0.1517, -0.0620, 0.1338, -0.1489, 0.0285, 0.1188, 0.1226, -0.1359, -0.0114, -0.2942, 0.0735, 0.0242])" CHEMBL1200399 BUSPIRONE HYDROCHLORIDE Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 "tensor([ 0.0605, 0.0127, 0.0171, 0.2917, 0.0470, 0.0442, 0.0341, 0.0586, 0.0015, 0.1637, 0.0612, -0.0060, 0.0984, -0.0159, 0.0323, 0.0082, -0.2297, 0.0845, 0.1208, -0.0076, -0.3021, -0.0700, -0.0375, 0.0427, 0.0250, -0.1017, -0.1572, 0.2139, -0.0309, -0.3003, -0.4835, 0.0248])" CHEMBL1200400 AZATHIOPRINE SODIUM Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[n-]c12.[Na+] "tensor([-0.4364, 0.3904, 0.0118, 0.2752, -0.0751, -0.2826, -0.3755, 0.4010, 0.2986, -0.0302, -0.4375, -0.2303, 0.6552, 0.4183, -0.4263, -0.2345, -0.5272, 0.3885, -0.4904, -0.6559, -0.1911, 0.6447, -0.3406, 0.2755, 0.2314, -0.1291, -0.3999, 0.8370, 0.2694, -0.3813, -3.7105, 0.1340])" CHEMBL1200402 AMLODIPINE BESYLATE CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=S(=O)(O)c1ccccc1 "tensor([-1.2996e-03, 1.2047e-01, 2.1532e-01, 2.1899e-01, -2.3903e-02, -4.8075e-02, -1.1650e-01, 3.0090e-01, 7.4265e-02, 1.3237e-01, -3.9098e-01, 4.8698e-02, 5.1235e-01, 1.5773e-01, -1.8142e-01, 1.1623e-01, -2.0336e-01, 9.3655e-02, 5.2036e-02, -3.8728e-02, -3.8468e-02, 3.5344e-01, -1.5881e-01, 1.7821e-01, 3.0669e-02, -1.5194e-01, -1.0571e-01, 4.5480e-01, 6.5630e-02, -3.6523e-01, -1.9588e+00, 1.0824e-01])" CHEMBL1200405 BITOLTEROL MESYLATE CS(=O)(=O)O.Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1 "tensor([-0.3020, 0.0763, 0.5091, 0.0733, 0.2169, 0.0388, 0.0527, 0.1955, 0.0533, 0.0420, -0.3142, -0.0940, 0.4419, 0.1442, -0.2377, 0.0143, -0.3314, 0.2386, -0.1689, -0.2424, -0.0183, 0.5406, -0.2665, -0.1429, 0.1767, -0.1498, -0.0431, 0.1003, 0.1996, -0.1240, -1.8146, 0.0332])" CHEMBL1200406 DIMENHYDRINATE CN(C)CCOC(c1ccccc1)c1ccccc1.Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O "tensor([-0.0758, 0.1634, 0.0712, 0.1403, 0.1066, -0.0324, -0.2206, 0.3075, 0.2105, 0.0162, -0.3760, -0.1282, 0.3188, 0.1733, -0.2957, -0.0411, -0.2775, 0.3548, -0.1206, -0.3955, -0.3673, 0.4565, -0.3138, 0.1429, 0.0121, -0.1474, -0.2080, 0.1323, 0.2588, 0.1155, -2.2223, -0.0500])" CHEMBL1200409 LIDOCAINE HYDROCHLORIDE CCN(CC)CC(=O)Nc1c(C)cccc1C.Cl.O "tensor([-0.0543, 0.2741, 0.0406, 0.4280, -0.1130, -0.0111, -0.4284, 0.5990, 0.1110, 0.3601, -0.3318, 0.0066, 0.9424, 0.2636, -0.2576, 0.1759, -0.3370, 0.2070, -0.0124, -0.3041, -0.1879, 0.8520, 0.1397, 0.0820, -0.1334, -0.4440, -0.0760, 0.8141, 0.4486, -0.4171, -4.0935, 0.1340])" CHEMBL1200410 PROCARBAZINE HYDROCHLORIDE CNNCc1ccc(C(=O)NC(C)C)cc1.Cl "tensor([-0.2504, 0.1352, 0.1268, 0.6071, 0.1484, -0.2793, -0.5688, 0.6748, 0.3631, 0.0992, -0.7024, 0.0064, 0.7760, 0.2699, -0.3968, -0.1695, -0.3228, 0.5215, -0.2699, -0.7222, -0.5024, 0.6834, -0.2855, 0.0610, 0.0874, -0.4395, -0.3625, 0.8194, 0.3128, -0.0880, -4.4428, 0.1017])" CHEMBL1200411 ROPINIROLE HYDROCHLORIDE CCCN(CCC)CCc1cccc2c1CC(=O)N2.Cl "tensor([-2.3335e-01, 5.0282e-02, 4.7935e-01, 6.7873e-01, -2.1810e-01, -3.6176e-02, -3.7589e-03, 3.9046e-01, 1.8089e-01, 3.8634e-01, -3.1217e-01, 6.1698e-02, 7.9888e-01, 1.5979e-01, -4.3873e-01, -1.6091e-02, -3.3531e-01, 2.5640e-01, -5.5331e-02, -3.6409e-01, 1.2574e-01, 7.9705e-01, -7.2185e-02, 1.6933e-01, 8.6670e-02, -6.5247e-01, -4.7507e-01, 5.4604e-01, 1.5492e-01, 1.1770e-01, -3.9304e+00, 1.7743e-01])" CHEMBL1200412 NANDROLONE PHENPROPIONATE C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1 "tensor([-0.1123, 0.1453, 0.3284, 0.4473, 0.0386, -0.1018, -0.0926, 0.2427, 0.1933, 0.2278, -0.3973, -0.1954, 0.4489, 0.1855, -0.2500, -0.0280, -0.3940, 0.1988, -0.1304, -0.2968, -0.1200, 0.5536, -0.2377, -0.0269, -0.0842, -0.4217, -0.3353, 0.2096, 0.0962, 0.0755, -2.4028, 0.1664])" CHEMBL1200413 TETRAHYDROZOLINE HYDROCHLORIDE Cl.c1ccc2c(c1)CCCC2C1=NCCN1 "tensor([-0.1474, -0.0180, -0.0844, 0.2636, 0.1977, -0.0986, -0.1394, 0.2061, 0.0378, 0.1467, -0.2470, 0.2598, 0.0426, 0.1307, -0.1453, -0.0043, -0.1751, 0.3415, 0.0057, -0.1934, -0.2147, 0.0615, -0.2135, 0.0979, 0.1638, -0.0974, -0.0192, 0.2201, 0.2956, 0.0458, -0.9931, 0.1069])" CHEMBL1200415 TECHNETIUM TC 99M OXIDRONATE C(O)(P(=O)(O)O)P(=O)(O)O.[Tc] "tensor([-1.0255e-01, 3.2656e-01, 1.2525e-01, 4.7767e-01, 1.7014e-01, -3.3559e-01, -5.9624e-01, 1.0175e-01, -9.8323e-04, -4.3822e-01, 5.7412e-02, 3.3332e-01, 6.4913e-01, 2.9979e-01, -2.8655e-01, 2.5434e-02, -6.9518e-01, 5.6343e-01, 3.1927e-01, 2.7563e-01, -2.6393e-01, 4.6911e-01, -1.7137e-02, -7.4858e-02, 4.2434e-01, -1.4804e-02, -2.3315e-01, 4.1005e-01, 5.6383e-01, -3.9513e-01, -2.8169e+00, 2.2184e-02])" CHEMBL1200418 DOBUTAMINE HYDROCHLORIDE CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.Cl "tensor([-0.1628, -0.0117, 0.5162, 0.5626, 0.0228, -0.1773, -0.1111, 0.4321, 0.2511, 0.2704, -0.5665, 0.1044, 0.7032, 0.1915, -0.2559, -0.0204, -0.3900, 0.3181, -0.1870, -0.4155, -0.1146, 0.6599, -0.2163, -0.0542, 0.1388, -0.5363, -0.2978, 0.4869, 0.2969, 0.2276, -3.2264, 0.1995])" CHEMBL1200419 MOLINDONE HYDROCHLORIDE CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2.Cl "tensor([-0.0504, 0.2972, 0.3377, 0.7578, -0.0237, -0.1370, -0.0892, 0.4893, 0.0673, 0.4168, -0.3673, 0.1599, 0.6747, 0.0660, -0.3131, 0.1828, -0.4500, 0.3252, 0.0689, -0.3771, 0.0309, 0.8793, -0.0439, 0.2800, 0.1954, -0.5620, -0.5263, 0.3769, 0.1908, 0.2064, -3.7245, 0.1443])" CHEMBL1200420 MIDAZOLAM HYDROCHLORIDE Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.Cl "tensor([-0.2236, 0.0935, 0.1216, 0.2327, 0.0578, -0.0310, -0.1766, 0.4093, 0.0717, 0.0708, -0.6739, -0.0182, 0.7661, 0.2627, -0.3430, -0.1703, -0.2480, 0.1891, -0.1583, -0.2328, -0.4131, 0.6035, -0.2096, 0.0243, -0.0066, -0.4440, -0.0826, 0.6724, 0.3438, -0.3749, -3.0249, 0.2396])" CHEMBL1200421 TECHNETIUM TC 99M MEBROFENIN CC1=CC(=C(C(=C1NC(=O)CN(CC(=O)O)CC(=O)O)C)Br)C.[Tc] "tensor([-0.4106, 0.1546, 0.4919, 0.6532, 0.3001, 0.0284, -0.1187, 0.3562, 0.3429, 0.3305, -0.3732, -0.1782, 0.7072, 0.2648, -0.2558, -0.0676, -0.6537, 0.3856, 0.0111, -0.3558, 0.2446, 0.8932, -0.3128, -0.1865, 0.1466, -0.3010, -0.2088, 0.2014, 0.3739, 0.1200, -2.9841, -0.0105])" CHEMBL1200423 METRIZOATE SODIUM CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.[Na+] "tensor([ 2.3699e-03, 1.1054e-01, -1.1654e-01, 4.4215e-01, 2.2782e-01, -1.4219e-01, -2.7031e-01, 4.4099e-01, 3.5595e-01, 2.7092e-01, -5.9790e-01, -2.0861e-01, 6.9579e-01, 4.1902e-01, -4.0073e-01, -1.2263e-01, -4.4015e-01, 3.2367e-01, 3.6179e-02, -3.2783e-01, -1.2590e-01, 6.7092e-01, -9.4415e-02, 6.5644e-02, 6.5503e-02, -3.3803e-01, -2.4478e-01, 7.3422e-01, 2.8916e-01, -4.4971e-01, -3.3443e+00, 9.5860e-02])" CHEMBL1200424 PENTETATE ZINC TRISODIUM O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Zn+2] "tensor([-0.1176, -0.1063, -0.1617, 0.3610, -0.0974, 0.1370, 0.0056, -0.0838, 0.0055, 0.0870, 0.3323, -0.0974, -0.0301, -0.0220, 0.0808, -0.1119, 0.0585, -0.1253, 0.2276, -0.0789, -0.0131, -0.1246, -0.0645, -0.0773, 0.0529, 0.1289, 0.0020, 0.0456, -0.1009, -0.1038, 0.0911, -0.0178])" CHEMBL1200425 PARGYLINE HYDROCHLORIDE C#CCN(C)Cc1ccccc1.Cl "tensor([-0.0023, 0.2089, -0.0047, 0.3760, 0.2530, -0.0694, -0.3077, 0.1721, 0.0664, 0.1783, -0.1666, 0.4042, 0.1526, 0.1477, -0.0192, -0.0815, -0.2604, 0.3360, 0.1579, -0.0351, -0.4133, 0.2072, -0.0790, -0.0411, 0.3368, -0.1913, -0.0418, 0.2613, 0.1650, 0.0956, -1.2852, 0.0640])" CHEMBL1200426 METHIXENE HYDROCHLORIDE CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1.Cl.O "tensor([-0.0573, 0.1481, 0.2635, 0.1304, -0.0196, -0.0215, 0.0911, 0.4411, 0.2890, 0.1280, -0.4371, 0.0487, 0.5831, 0.2826, -0.2819, -0.2452, -0.3150, 0.2468, -0.1832, -0.4063, -0.4947, 0.6455, -0.3376, 0.0153, -0.1432, -0.5969, -0.0830, 0.4241, 0.3635, -0.3999, -3.0935, 0.0839])" CHEMBL1200430 ESTRADIOL ACETATE CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 "tensor([-1.0487e-01, 1.1678e-01, 1.5504e-01, 4.2719e-01, -8.0148e-02, 3.4530e-04, -1.6853e-01, 4.3585e-01, 7.3223e-02, 1.3799e-02, -5.1045e-01, -5.9923e-02, 6.1429e-01, 2.7643e-01, -3.8620e-01, -1.1538e-01, -4.6516e-01, 1.6412e-01, -3.1886e-02, -3.8392e-01, -2.6638e-01, 6.1831e-01, -1.4559e-01, -1.1391e-01, -1.0268e-01, -5.2444e-01, -3.3980e-01, 5.7427e-01, 9.9834e-02, -6.3614e-01, -3.1658e+00, 2.7168e-01])" CHEMBL1200431 GADOPENTETATE DIMEGLUMINE [H+].[H+].CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O.C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3] "tensor([-0.0635, 0.1107, -0.2062, 0.0939, -0.0085, 0.0138, -0.0011, -0.0910, -0.0215, 0.1077, 0.3187, 0.1215, -0.0170, 0.0965, 0.0307, -0.1389, -0.0339, 0.1608, 0.0476, -0.2699, -0.1748, -0.1150, 0.1139, -0.0355, 0.1062, 0.0277, -0.0988, -0.0311, 0.1154, 0.0042, 0.1292, -0.1314])" CHEMBL1200432 METHYLDOPATE HYDROCHLORIDE CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1.Cl "tensor([ 0.0548, 0.2599, 0.0615, 0.6954, -0.0749, -0.3480, -0.4946, 0.3202, 0.2466, 0.1638, -0.7234, 0.1688, 0.8116, 0.3062, -0.2397, 0.1480, -0.4219, 0.3614, -0.1313, -0.2515, -0.3314, 0.9858, 0.1855, 0.1846, 0.2315, -0.2207, -0.2308, 0.8586, 0.1363, -0.0129, -4.3192, 0.3029])" CHEMBL1200434 OXTRIPHYLLINE C[N+](C)(C)CCO.Cn1c(=O)c2[n-]cnc2n(C)c1=O "tensor([-0.3056, 0.1817, 0.0223, 0.4388, 0.2080, -0.1685, -0.5754, 0.4876, 0.2750, -0.0262, -0.1595, -0.2615, 0.6526, 0.1538, -0.4673, -0.0979, -0.4443, 0.5362, -0.3153, -0.6430, -0.3704, 0.7881, -0.3104, 0.0317, 0.0307, -0.1090, -0.1734, 0.4937, 0.3497, -0.2455, -3.7348, -0.0936])" CHEMBL1200436 OXANDROLONE C[C@]12COC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O "tensor([-0.2226, 0.1281, 0.1208, 0.4953, 0.1550, -0.1929, -0.5015, 0.2519, 0.2457, 0.0871, -0.3303, -0.3621, 0.5386, 0.2927, -0.5862, 0.1220, -0.5324, 0.3026, -0.0463, -0.6667, -0.1840, 0.7818, -0.1086, -0.0943, -0.0217, -0.1480, -0.3443, 0.4348, 0.2599, -0.2586, -3.2721, 0.3582])" CHEMBL1200437 QUINIDINE GLUCONATE C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO "tensor([-0.1658, 0.1655, -0.0419, 0.1801, 0.1229, -0.1761, -0.1564, 0.2136, -0.0493, 0.0227, -0.1820, 0.2109, 0.1494, 0.0770, -0.2437, -0.1331, -0.2609, 0.1083, -0.1219, -0.1780, -0.2844, 0.2740, -0.0684, 0.0786, 0.2309, -0.2049, -0.2522, 0.1588, 0.1324, -0.0177, -1.0639, -0.0956])" CHEMBL1200438 TIOCONAZOLE Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1 "tensor([-0.0465, 0.0787, 0.2427, -0.1403, -0.0724, -0.0823, 0.2148, 0.0408, -0.2186, 0.2896, -0.1121, 0.1162, 0.1931, -0.0453, 0.0266, -0.0531, -0.1150, 0.1018, 0.0639, 0.0208, 0.2115, 0.1069, 0.1207, -0.0903, 0.1277, 0.0343, -0.2059, -0.4541, 0.0283, 0.3025, 0.0359, 0.0282])" CHEMBL1200439 IODOHIPPURATE SODIUM I 123 O=C([O-])CNC(=O)c1ccccc1[123I].[Na+] "tensor([ 5.9111e-02, 1.1075e-01, -1.1233e-01, -3.1832e-01, -4.8792e-02, 1.3168e-02, -1.2784e-01, -2.9208e-02, 1.0980e-01, -1.0606e-01, -9.7658e-02, -1.0298e-01, 5.1937e-02, 1.1702e-01, -1.2226e-02, 5.9616e-02, 3.7873e-03, -1.6648e-01, -2.0196e-01, 2.0640e-01, 5.4739e-02, 5.2531e-02, -1.0196e-01, -5.9473e-02, 1.1102e-01, 4.9177e-01, 7.1464e-02, -1.9817e-01, 6.8398e-05, -8.8196e-02, -4.4074e-02, 2.4350e-03])" CHEMBL1200440 MEPIVACAINE HYDROCHLORIDE Cc1cccc(C)c1NC(=O)C1CCCCN1C.Cl "tensor([-0.3395, 0.1156, 0.8405, 0.4636, 0.0107, -0.1159, -0.0518, 0.3045, 0.4759, 0.4541, -0.5134, 0.0097, 0.7945, 0.1727, -0.5196, 0.0331, -0.7799, 0.4744, -0.1855, -0.4765, 0.1665, 0.9375, -0.3492, -0.0892, 0.2925, -0.5552, -0.5779, 0.2670, 0.4299, 0.2527, -3.9144, 0.1967])" CHEMBL1200443 MERETHOXYLLINE PROCAINE CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.COCCOC(CNC(=O)C1=CC=CC=C1OCC(=O)O)C[Hg+].[OH-] "tensor([-1.7665e-01, 8.4845e-02, -1.2667e-01, 2.2315e-01, 2.8474e-02, 1.1229e-01, -2.8760e-01, 7.4063e-02, 1.1554e-01, 1.8441e-02, -1.1075e-03, -9.2633e-02, 3.4375e-01, 1.5720e-01, -2.1724e-01, 1.7145e-02, -5.5639e-02, 1.7557e-01, 9.3801e-02, -2.8729e-01, -1.7084e-01, 4.0584e-01, -1.6920e-01, 5.4179e-02, 1.2736e-01, -1.8553e-01, -6.1724e-02, 2.5700e-01, 3.6744e-02, 6.0571e-02, -1.8429e+00, -2.7701e-02])" CHEMBL1200444 PIRBUTEROL ACETATE CC(=O)O.CC(C)(C)NCC(O)c1ccc(O)c(CO)n1 "tensor([-0.2531, 0.1715, 0.1623, 0.4641, 0.1112, 0.0264, -0.2230, 0.3615, 0.2673, 0.2780, -0.3343, -0.1000, 0.7919, 0.2587, -0.5145, -0.1902, -0.3891, 0.2884, -0.1502, -0.4771, -0.3234, 0.7144, -0.1148, -0.1839, 0.0683, -0.3399, -0.3137, 0.4680, 0.3878, 0.0610, -3.5289, 0.0366])" CHEMBL1200446 TRIPELENNAMINE HYDROCHLORIDE CN(C)CCN(Cc1ccccc1)c1ccccn1.Cl "tensor([-0.0917, 0.0879, 0.6483, 0.3817, 0.0925, -0.0419, 0.0697, 0.4247, 0.2590, 0.2492, -0.4086, -0.0391, 0.8049, 0.2601, -0.2704, -0.1929, -0.4502, 0.3440, 0.0509, -0.3522, -0.3194, 0.9743, -0.5033, 0.1100, -0.1485, -0.6747, -0.2829, 0.3405, 0.3437, -0.3026, -3.7502, 0.0463])" CHEMBL1200448 TILUDRONATE DISODIUM O=P([O-])(O)C(Sc1ccc(Cl)cc1)P(=O)([O-])O.[Na+].[Na+] "tensor([ 0.1026, -0.1139, 0.1908, -0.1547, 0.1195, -0.1061, 0.2054, 0.0319, -0.2264, 0.0447, -0.0225, -0.0146, 0.1706, -0.0466, -0.0571, -0.0135, -0.0175, -0.0177, 0.2025, 0.0227, -0.1950, 0.1250, 0.1060, -0.1719, -0.0861, 0.4070, 0.3430, -0.0895, -0.0891, -0.5569, 0.0629, -0.0007])" CHEMBL1200449 TRIAMCINOLONE DIACETATE CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C "tensor([-0.1551, 0.0678, 0.0264, 0.3784, 0.1178, -0.2284, -0.2509, 0.1215, 0.1143, 0.0484, -0.1411, -0.0874, 0.3751, 0.3216, -0.3965, -0.0867, -0.3333, -0.0231, -0.1714, -0.2709, -0.2313, 0.4230, 0.0143, 0.0193, 0.1490, -0.2030, -0.2686, 0.3150, 0.2334, -0.0760, -2.0727, -0.0091])" CHEMBL1200452 INDIUM IN 111 OXYQUINOLINE C1=CC2=C(C(=C1)[O-])N=CC=C2.C1=CC2=C(C(=C1)[O-])N=CC=C2.C1=CC2=C(C(=C1)[O-])N=CC=C2.[In+3] "tensor([-0.0925, 0.0577, 0.0712, 0.2317, 0.2607, -0.0159, 0.0397, 0.0994, 0.0047, 0.1036, -0.3932, 0.3814, 0.1728, 0.2054, -0.0607, 0.0523, -0.0774, 0.2616, -0.1117, -0.1144, -0.1196, 0.2979, -0.2300, 0.1245, 0.2350, -0.1976, 0.0016, 0.1990, 0.2817, 0.1940, -1.1473, -0.0615])" CHEMBL1200453 DOCOSANOL CCCCCCCCCCCCCCCCCCCCCCO "tensor([-0.2090, -0.4373, -0.0889, 0.5549, -0.3793, 0.0631, -0.1619, 0.2740, 0.1894, 0.3509, -0.2155, -0.3746, 0.4523, -0.1566, -0.4242, 0.4422, -0.3401, 0.2574, -0.2404, -0.8148, -0.1375, 0.2692, 0.0766, 0.3490, 0.0242, -0.6010, -0.7990, 0.5027, -0.0523, -0.2403, -3.5019, 0.2346])" CHEMBL1200454 VALGANCICLOVIR HYDROCHLORIDE CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)nc(N)[nH]c21.Cl "tensor([-0.2914, 0.1948, -0.0845, 0.3997, -0.0875, -0.1705, -0.2951, 0.4331, 0.1722, 0.1440, -0.2554, -0.0186, 0.5232, 0.2079, -0.3805, -0.0243, -0.4148, 0.3371, -0.1856, -0.4474, -0.2009, 0.5167, -0.2138, 0.1936, 0.2307, -0.1698, -0.3208, 0.6716, 0.2552, -0.1840, -2.8216, 0.1087])" CHEMBL1200455 IOHEXOL CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I "tensor([-0.0758, 0.1641, -0.2088, 0.3125, 0.1687, -0.0880, 0.0142, 0.3960, 0.1479, 0.1969, -0.2265, 0.0461, 0.4046, 0.2221, -0.2723, -0.1340, -0.2543, 0.2547, -0.0786, -0.3527, -0.2053, 0.4107, -0.0317, 0.0462, 0.0650, -0.2778, -0.2199, 0.4650, 0.2128, -0.3303, -2.1003, 0.0034])" CHEMBL1200457 GADOVERSETAMIDE COCCNC(=O)CN(CCN(CCN(CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3] "tensor([-0.1359, 0.0439, -0.1153, 0.6626, -0.0169, 0.0849, -0.2282, 0.0500, 0.1665, 0.1383, 0.1262, -0.1136, 0.3752, 0.1289, -0.1110, -0.1134, -0.1954, 0.2163, 0.1315, -0.4686, -0.3048, 0.3395, -0.1522, 0.1187, 0.1251, -0.3112, -0.2317, 0.4625, 0.0025, -0.1087, -1.9760, -0.0239])" CHEMBL1200458 POTASSIUM CITRATE O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[K+].[K+].[K+] "tensor([-1.1263e-01, -5.7192e-02, -4.8979e-02, 1.0986e-01, -3.4664e-02, 8.7982e-02, -9.3783e-02, -2.4297e-02, 6.1766e-02, 3.7186e-02, -2.2435e-01, -8.0587e-02, -1.0913e-04, -2.2187e-02, 1.5270e-01, -4.3970e-02, 7.8156e-02, -2.0539e-01, -3.3347e-04, 1.9078e-01, -7.1508e-03, -1.3170e-01, -4.3252e-02, -1.6699e-01, -4.8259e-02, 3.6085e-01, 1.2191e-01, -7.9326e-02, -8.8228e-02, -9.1336e-02, 1.4976e-02, 2.7427e-02])" CHEMBL1200459 POTASSIUM PHOSPHATE, DIBASIC O=P([O-])([O-])O.[K+].[K+] "tensor([-0.1638, -0.0994, -0.0367, -0.2028, -0.0230, 0.0343, -0.1152, -0.0159, -0.0091, 0.1866, 0.0026, -0.2107, -0.0101, -0.1859, -0.0650, 0.1113, 0.3528, -0.1656, 0.0245, -0.0817, 0.1246, 0.0814, -0.0544, -0.2386, -0.0020, 0.8810, 0.2663, -0.6377, -0.0279, -0.2153, -0.2559, -0.0439])" CHEMBL1200460 FERRIC AMMONIUM CITRATE C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.N.[Fe+3] "tensor([-0.0889, -0.2388, 0.1997, 0.6124, -0.0281, 0.3067, -0.2388, 0.2476, 0.5424, 0.1609, -0.5031, 0.1834, 0.7613, 0.2651, -0.7575, -0.3067, -0.1936, 0.4405, -0.0514, -0.1489, -0.3920, 0.5206, 0.2305, 0.2883, 0.2971, -1.0611, -0.3154, 0.8003, 0.2289, -0.0529, -4.0155, -0.2436])" CHEMBL1200461 MIDODRINE HYDROCHLORIDE COc1ccc(OC)c(C(O)CNC(=O)CN)c1.Cl "tensor([-0.2190, 0.2520, 0.0516, 0.4973, 0.2549, -0.1395, -0.6862, 0.5733, 0.3377, 0.1798, -0.6771, 0.0183, 0.6996, 0.1409, -0.2692, -0.1031, -0.6746, 0.4677, -0.3791, -0.3655, -0.3746, 0.7665, -0.4772, 0.0677, 0.3128, -0.2900, -0.2843, 0.6742, 0.1041, -0.2602, -3.9164, 0.1080])" CHEMBL1200463 OXAPROZIN POTASSIUM O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1.[K+] "tensor([ 0.1950, 0.0038, 0.2314, -0.1423, 0.0094, 0.0373, 0.2455, -0.1457, 0.1612, 0.1041, -0.1574, -0.0596, 0.0913, 0.0628, 0.2772, 0.1357, 0.0456, -0.0485, -0.0236, 0.3003, 0.2433, 0.3430, -0.1997, -0.0651, -0.2131, -0.0130, -0.0965, -0.4071, 0.0765, 0.2320, 0.0283, 0.0232])" CHEMBL1200464 PROPARACAINE HYDROCHLORIDE CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N.Cl "tensor([-0.1296, 0.0566, 0.1907, 0.4961, -0.0651, -0.0484, -0.2207, 0.3851, -0.0697, 0.3117, -0.2837, 0.0311, 0.7170, 0.0793, -0.4447, 0.1502, -0.2399, 0.3040, 0.1057, -0.4093, -0.3057, 0.6503, -0.0524, 0.2055, -0.0111, -0.4346, -0.0876, 0.8683, 0.1306, -0.4416, -3.5270, 0.1682])" CHEMBL1200467 HYDROXYZINE PAMOATE O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 "tensor([-0.0016, -0.0375, 0.2136, -0.0058, 0.0705, 0.0570, 0.2322, -0.0640, 0.0135, -0.0050, 0.0162, -0.0142, 0.1206, 0.0534, 0.0288, 0.0235, 0.0513, 0.0051, 0.0644, 0.0200, 0.2414, 0.2255, -0.0564, -0.0493, 0.0228, -0.0524, -0.0081, -0.2135, -0.0495, 0.2102, 0.1171, -0.0133])" CHEMBL1200468 MALATHION CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC "tensor([-0.2100, 0.1897, -0.1595, 0.5554, -0.3050, -0.1247, -0.3297, 0.4445, 0.1532, 0.2724, -0.3622, 0.1038, 0.8255, 0.3132, -0.4787, 0.0190, -0.4538, 0.3458, -0.0453, -0.2889, -0.1828, 0.9167, -0.1181, 0.2199, 0.1821, -0.2589, -0.2437, 0.9315, 0.1481, -0.1138, -4.0956, 0.1813])" CHEMBL1200469 PROMAZINE HYDROCHLORIDE CN(C)CCCN1c2ccccc2Sc2ccccc21.Cl "tensor([-0.0215, 0.1612, 0.1802, 0.3062, 0.1453, -0.1199, -0.3284, 0.4460, 0.2096, 0.2758, -0.5473, -0.0746, 0.5589, 0.2699, -0.3251, -0.1733, -0.4175, 0.3825, -0.1175, -0.4790, -0.5987, 0.7291, -0.3101, 0.0953, 0.0494, -0.4258, -0.1216, 0.6129, 0.2297, -0.4665, -3.5693, 0.0632])" CHEMBL1200470 ESOMEPRAZOLE SODIUM COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Na+] "tensor([-0.2027, 0.1945, 0.4216, 0.3795, 0.1665, -0.1561, -0.1552, 0.4082, 0.3050, 0.2751, -0.5634, -0.1132, 0.6353, 0.1636, -0.3006, -0.1078, -0.4838, 0.3085, -0.1980, -0.3919, -0.1015, 0.6523, -0.3962, 0.0065, 0.1887, -0.3353, -0.0897, 0.3484, 0.2990, 0.1910, -2.9089, 0.0682])" CHEMBL1200472 QUAZEPAM Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2ccc(Cl)cc21 "tensor([-0.1123, -0.0114, 0.0367, -0.2006, -0.1142, 0.1197, 0.2020, 0.0584, -0.2384, 0.2064, -0.2316, -0.0269, 0.1495, 0.1690, 0.1272, -0.1256, 0.1611, -0.0980, 0.1093, 0.1660, -0.1573, -0.1244, 0.0776, -0.1578, -0.0643, 0.0267, 0.1176, 0.0960, 0.1352, -0.3528, 0.0862, 0.0912])" CHEMBL1200473 CYCLOPENTOLATE HYDROCHLORIDE CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1.Cl "tensor([-0.1712, 0.0740, 0.1533, 0.4763, 0.0529, -0.0588, -0.3066, 0.4133, 0.2984, 0.1535, -0.4635, -0.0695, 0.6255, 0.1921, -0.2355, -0.0881, -0.4773, 0.3702, -0.1510, -0.4004, -0.3037, 0.7940, -0.4573, 0.0786, 0.0805, -0.4634, -0.2497, 0.3917, 0.1727, -0.0203, -3.3983, 0.0643])" CHEMBL1200474 DEMECLOCYCLINE HYDROCHLORIDE CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12.Cl "tensor([-0.2601, -0.0498, -0.0050, 0.2368, 0.1983, -0.0047, -0.2585, 0.3601, -0.0082, 0.0141, -0.5225, 0.0319, 0.4345, 0.1801, -0.1510, -0.1054, -0.2509, 0.2884, -0.1871, -0.2718, -0.2286, 0.3889, -0.2681, 0.1731, 0.1309, -0.2140, -0.0868, 0.3496, 0.1996, -0.1867, -2.1864, 0.0922])" CHEMBL1200475 DAUNORUBICIN CITRATE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.O=C(O)CC(O)(CC(=O)O)C(=O)O "tensor([-0.0657, 0.0922, -0.1126, 0.2276, 0.1462, 0.0685, -0.0818, 0.2727, 0.1476, 0.1417, -0.3146, -0.1057, 0.2989, 0.0859, -0.1149, -0.0862, -0.2457, 0.1262, 0.0580, -0.0911, -0.0962, 0.3755, 0.0122, -0.0358, -0.0052, -0.1809, -0.0473, 0.2760, 0.0269, -0.2816, -1.3234, 0.0437])" CHEMBL1200477 ALLOPURINOL SODIUM O=c1[n-]cnc2[nH]ncc12.[Na+] "tensor([-0.0420, 0.1209, -0.1241, -0.0335, -0.0566, -0.2604, -0.0647, -0.0513, -0.0203, 0.0026, 0.0459, -0.1765, 0.0103, 0.2156, -0.0878, 0.0567, -0.0695, 0.0054, -0.0194, -0.0030, 0.0068, 0.1669, -0.0983, 0.0453, 0.0249, 0.9949, 0.1801, -0.1320, -0.0480, -0.0251, -0.0609, -0.0798])" CHEMBL1200478 DYCLONINE HYDROCHLORIDE CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1.Cl "tensor([-0.0553, 0.0077, -0.0494, 0.6311, -0.0680, -0.1444, -0.4276, 0.3898, 0.0778, 0.3907, -0.4192, 0.0888, 0.5764, 0.0946, -0.3176, 0.1819, -0.4097, 0.3191, -0.0413, -0.4446, -0.2024, 0.6130, -0.1141, 0.2863, 0.2216, -0.3677, -0.3667, 0.6987, -0.0452, -0.0548, -3.5793, 0.2115])" CHEMBL1200479 DICYCLOMINE HYDROCHLORIDE CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1.Cl "tensor([-0.1154, 0.0443, -0.0350, 0.5855, -0.0511, -0.0434, -0.4168, 0.3470, 0.0840, 0.4016, -0.2330, -0.0174, 0.5719, 0.0074, -0.2603, 0.2371, -0.3689, 0.2918, -0.1198, -0.5017, -0.1582, 0.5036, -0.1267, 0.2779, 0.2139, -0.4086, -0.4611, 0.6272, -0.1057, -0.1638, -3.4349, 0.1755])" CHEMBL1200480 OCTREOTIDE ACETATE CC(=O)O.C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O "tensor([ 0.0063, 0.1718, 0.4006, 0.0955, -0.0077, -0.0925, 0.0408, 0.1388, 0.1534, 0.1000, -0.1095, -0.0178, 0.2007, 0.0933, -0.1308, 0.0541, -0.2655, 0.1406, -0.0864, -0.1020, 0.0472, 0.2530, -0.1465, -0.0276, -0.0454, -0.1035, -0.1513, -0.0667, 0.1054, 0.1691, -0.8352, -0.0275])" CHEMBL1200482 CEFOPERAZONE SODIUM CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O.[Na+] "tensor([-0.0444, 0.0813, 0.1058, 0.2228, 0.0224, -0.1230, -0.1630, 0.1658, 0.0103, 0.1447, -0.1473, 0.0461, 0.4051, 0.1931, -0.1304, 0.0963, -0.1847, 0.0902, -0.0200, -0.2893, -0.0571, 0.3432, -0.1067, 0.1316, 0.2163, -0.0720, -0.0554, 0.4354, 0.0414, 0.0057, -1.6261, 0.0530])" CHEMBL1200483 PHENMETRAZINE HYDROCHLORIDE CC1NCCOC1c1ccccc1.Cl "tensor([-0.1106, 0.2255, 0.0452, 0.7359, 0.0434, -0.3982, -0.6468, 0.7361, 0.2509, 0.4164, -0.6720, 0.1535, 0.9652, 0.3535, -0.5253, -0.0439, -0.5550, 0.5652, -0.1874, -0.8481, -0.6687, 1.1466, -0.1844, 0.1206, 0.2970, -0.6931, -0.4632, 0.9910, 0.4606, 0.0237, -5.4088, 0.2102])" CHEMBL1200485 SORAFENIB TOSYLATE CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.Cc1ccc(S(=O)(=O)O)cc1 "tensor([-1.6357e-01, -1.1641e-01, 5.6786e-01, -1.0745e-01, 1.6078e-01, -6.7566e-02, 8.8607e-02, 2.3283e-01, 5.4883e-02, 9.9628e-02, -4.3329e-01, 1.0873e-01, 3.8776e-01, 1.3414e-01, -3.3864e-01, -5.7993e-02, -3.7488e-01, 2.3863e-01, -9.8932e-02, -1.6136e-01, -3.6690e-02, 4.0319e-01, -1.4863e-01, -1.5265e-01, 1.3700e-01, -2.0129e-01, 2.1367e-04, 2.5816e-01, 2.1874e-01, -1.4037e-01, -1.6135e+00, 1.3870e-01])" CHEMBL1200487 ETHACRYNATE SODIUM C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl.[Na+] "tensor([-0.3426, -0.1243, -0.0355, 0.3811, 0.0854, 0.1065, -0.1681, 0.2553, 0.2087, -0.1169, -0.4973, 0.0037, 0.6254, 0.2345, -0.3008, -0.2817, -0.1658, 0.3180, -0.0351, -0.0882, -0.1689, 0.3352, -0.0943, 0.0101, 0.1975, -0.5398, -0.3159, 0.5268, 0.2043, -0.1238, -2.1489, 0.1101])" CHEMBL1200490 CETRORELIX CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O "tensor([-0.0372, -0.0960, 0.4184, 0.0875, 0.0856, -0.0767, 0.1704, 0.1671, 0.1217, 0.0908, -0.1367, 0.0685, 0.1498, 0.0536, -0.1502, 0.0025, 0.0646, 0.0573, 0.0158, -0.3345, 0.0879, 0.1321, -0.1142, -0.0654, 0.0330, -0.1312, -0.0419, 0.0214, 0.2629, 0.2512, -0.5971, -0.0384])" CHEMBL1200491 EPINASTINE HYDROCHLORIDE Cl.NC1=NCC2c3ccccc3Cc3ccccc3N12 "tensor([-0.2095, 0.3824, 0.6275, 0.1359, -0.1306, 0.0642, 0.2700, 0.0365, 0.3795, -0.1494, -0.0180, 0.1572, 0.2981, 0.1103, -0.0380, -0.0839, -0.1837, -0.0020, -0.0984, 0.2661, 0.3327, 0.3652, -0.2291, -0.0808, 0.0603, -0.3531, -0.1713, -0.3155, 0.3996, 0.3002, -0.7588, 0.0459])" CHEMBL1200492 NEFAZODONE HYDROCHLORIDE CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1.Cl "tensor([-0.0053, 0.0667, 0.0945, 0.2510, 0.0360, -0.1242, -0.1522, 0.2702, -0.0419, 0.2378, -0.1534, 0.0630, 0.3779, 0.1944, -0.2698, 0.0636, -0.1902, 0.1382, 0.0822, -0.3707, -0.3136, 0.4878, 0.0697, 0.1303, 0.1501, -0.2174, -0.1750, 0.5126, -0.0113, -0.2100, -2.2479, 0.0141])" CHEMBL1200493 NAFTIFINE HYDROCHLORIDE CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12.Cl "tensor([-0.1756, 0.0737, 0.1108, 0.4376, 0.0877, -0.1258, -0.2330, 0.5140, 0.2525, 0.2208, -0.5284, 0.1648, 0.5211, 0.2807, -0.2260, -0.2887, -0.3589, 0.3669, -0.1673, -0.3294, -0.4260, 0.7352, -0.4327, -0.0307, 0.0591, -0.5061, -0.1122, 0.3804, 0.3865, 0.1808, -3.2345, 0.1065])" CHEMBL1200494 GUANFACINE HYDROCHLORIDE Cl.N=C(N)NC(=O)Cc1c(Cl)cccc1Cl "tensor([-0.0428, 0.3018, 0.6631, 0.1867, 0.1014, -0.1256, 0.1057, 0.1522, 0.2870, -0.0727, -0.2229, 0.0417, 0.2698, 0.1684, -0.1329, 0.1215, -0.4209, 0.1029, -0.0501, 0.1725, 0.2767, 0.4294, -0.0360, -0.0133, 0.1550, -0.1510, -0.1868, -0.1664, 0.2974, 0.1474, -0.9778, -0.0326])" CHEMBL1200495 HYDROCORTISONE SODIUM SUCCINATE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-].[Na+] "tensor([-0.2605, -0.0250, 0.0329, 0.4417, 0.0856, -0.1428, -0.2495, 0.2305, 0.0911, 0.0399, -0.3632, -0.1298, 0.4162, 0.0964, -0.3357, -0.0683, -0.2939, 0.1896, -0.0536, -0.2704, -0.2214, 0.4675, -0.0187, -0.0328, -0.0280, -0.1957, -0.1669, 0.3713, 0.0747, -0.0832, -2.0333, 0.1100])" CHEMBL1200497 CYCLIZINE LACTATE CC(O)C(=O)O.CN1CCN(C(c2ccccc2)c2ccccc2)CC1 "tensor([-0.1388, 0.1315, 0.2559, 0.4081, -0.0152, -0.0383, -0.0597, 0.2895, 0.2607, 0.0987, -0.2110, -0.0801, 0.6896, 0.3230, -0.2522, -0.0622, -0.2240, 0.3506, -0.0222, -0.4250, -0.1914, 0.7162, -0.3640, 0.0943, -0.1215, -0.3881, -0.1718, 0.2236, 0.3676, 0.1639, -2.8395, 0.0082])" CHEMBL1200498 ALATROFLOXACIN MESYLATE CS(=O)(=O)O.C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]21 "tensor([-0.0110, 0.0670, 0.0768, 0.2255, 0.2389, -0.0613, -0.1079, 0.2852, -0.0852, 0.0262, -0.3327, -0.1067, 0.3593, 0.0748, -0.1785, 0.0490, -0.0735, 0.2547, 0.0484, -0.2888, -0.3234, 0.3374, -0.1474, -0.0328, -0.1835, -0.0706, 0.1257, 0.2888, 0.2184, -0.3025, -1.5148, 0.0946])" CHEMBL1200500 BECLOMETHASONE DIPROPIONATE CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C "tensor([-0.1801, 0.0695, 0.0247, 0.4309, -0.0563, -0.2542, -0.2150, 0.0827, 0.0720, -0.0136, -0.0814, 0.0339, 0.3645, 0.4358, -0.5468, -0.0386, -0.2757, -0.0748, -0.0759, -0.2595, 0.0348, 0.2742, 0.1609, 0.0503, 0.1164, -0.2269, -0.1724, 0.3076, 0.0340, -0.1197, -2.0240, -0.1162])" CHEMBL1200501 GOSERELIN ACETATE CC(=O)O.CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O "tensor([-0.0478, 0.0718, 0.2952, 0.1094, 0.0449, -0.0439, 0.0372, 0.1488, 0.1222, 0.1347, -0.1318, -0.0252, 0.0914, 0.0502, -0.1066, 0.0328, -0.2810, 0.0529, -0.0705, -0.0941, 0.0290, 0.2066, -0.0423, 0.0018, 0.1466, -0.0227, -0.1972, 0.0200, 0.1078, 0.1266, -0.6494, -0.0345])" CHEMBL1200503 BROMOCRIPTINE MESYLATE CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O "tensor([-0.2300, 0.0648, -0.1060, 0.0834, 0.0632, 0.0435, -0.1572, 0.2416, 0.0141, 0.1902, -0.3320, -0.0356, 0.2520, -0.0078, -0.2265, -0.0133, -0.1291, 0.2817, -0.0845, -0.2772, -0.2360, 0.2580, -0.1296, 0.1726, 0.0749, -0.1337, -0.0833, 0.2025, 0.1076, 0.0355, -1.4654, 0.0113])" CHEMBL1200506 ERYTHROMYCIN LACTOBIONATE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO "tensor([-0.1131, 0.0690, 0.0142, 0.0889, 0.1051, -0.0660, -0.1529, 0.1214, -0.1196, 0.2954, -0.0471, -0.0448, 0.1252, -0.0869, -0.2649, 0.1321, -0.1884, -0.0499, 0.0887, -0.1110, -0.1599, 0.1652, 0.0248, 0.1201, 0.0694, -0.1977, -0.0911, 0.1482, 0.0481, -0.0665, -0.8592, 0.0415])" CHEMBL1200507 IODIXANOL CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I "tensor([ 0.0291, 0.1487, -0.2310, 0.1988, 0.2003, -0.0786, 0.1073, 0.2740, 0.0861, 0.1407, -0.1373, 0.0509, 0.1967, 0.1811, -0.1854, -0.0752, -0.1694, 0.1763, 0.0262, -0.2342, -0.1183, 0.2544, 0.0422, 0.0646, 0.0673, -0.1218, -0.1233, 0.2699, 0.0906, -0.2990, -1.0688, -0.0696])" CHEMBL1200508 IOXAGLATE MEGLUMINE CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO "tensor([-0.0456, 0.0810, -0.2320, 0.1644, 0.1945, -0.1040, -0.0399, 0.2550, 0.1329, 0.0082, -0.1914, -0.1609, 0.2340, 0.1671, -0.2738, -0.0642, -0.1741, 0.2175, -0.0378, -0.1678, -0.0187, 0.2693, 0.0840, 0.1064, -0.0235, -0.0771, -0.1816, 0.2309, 0.1632, -0.1666, -1.2004, -0.0711])" CHEMBL1200509 HISTRELIN ACETATE CC(=O)O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 "tensor([ 0.0193, 0.1203, 0.4028, 0.1124, 0.0408, -0.0545, 0.0577, 0.1261, 0.1186, 0.1491, -0.1150, 0.0221, 0.1178, 0.0382, -0.0315, 0.0082, -0.2994, 0.0265, -0.1290, 0.0085, 0.1061, 0.2088, 0.0018, -0.0126, 0.1531, -0.0679, -0.2386, -0.0624, 0.0122, 0.1569, -0.6527, -0.0115])" CHEMBL1200510 ERYTHROMYCIN STEARATE CCCCCCCCCCCCCCCCCC(=O)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O "tensor([-8.8357e-02, -8.1083e-02, -4.4407e-02, 1.6241e-01, -4.2523e-02, 2.2251e-02, -8.7015e-02, 6.5705e-02, -4.7956e-02, 2.7475e-01, 2.6192e-02, -9.2117e-02, 1.1685e-01, -5.8030e-02, -2.9495e-01, 2.3532e-01, -1.3143e-01, -2.7562e-02, 7.1691e-02, -2.3464e-01, -7.6915e-02, 7.8185e-02, 6.2524e-02, 1.6018e-01, -3.9013e-04, -1.8045e-01, -1.6958e-01, 1.2859e-01, -1.3077e-02, -3.9958e-02, -1.0091e+00, 7.8537e-02])" CHEMBL1200511 GONADORELIN ACETATE CC(=O)O.CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O "tensor([-0.0660, 0.0651, 0.3155, 0.1414, 0.0570, -0.0505, 0.0662, 0.1795, 0.1338, 0.1378, -0.1286, 0.0212, 0.1431, 0.0202, -0.0981, 0.0065, -0.2413, 0.0389, -0.0985, -0.1249, 0.0314, 0.1653, -0.0480, -0.0222, 0.1081, -0.0636, -0.1959, 0.0274, 0.1273, 0.1529, -0.7042, -0.0203])" CHEMBL1200514 DEMECARIUM BROMIDE CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-].[Br-] "tensor([ 0.1089, 0.1994, 0.1618, -0.0772, -0.0955, -0.0797, -0.1691, 0.1656, 0.0479, 0.1597, -0.3756, -0.1786, 0.2129, 0.4864, -0.2219, 0.0729, -0.0408, 0.6635, -0.0026, -0.5171, -0.2231, 0.1833, -0.3124, 0.2097, 0.0740, -0.1747, -0.0376, 0.4670, -0.0093, -0.3147, -1.7533, 0.1589])" CHEMBL1200515 DESERPIDINE COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC "tensor([-0.0537, 0.3139, -0.0157, 0.1402, 0.0380, 0.0025, -0.1638, 0.2416, 0.1403, 0.1163, -0.3107, -0.0589, 0.3155, 0.1522, -0.1645, -0.0370, -0.2704, 0.1502, -0.0329, -0.2457, -0.1498, 0.4718, -0.2328, 0.0547, 0.1134, -0.3134, -0.0462, 0.2195, 0.0647, 0.0471, -1.6521, 0.0949])" CHEMBL1200516 GONADORELIN HYDROCHLORIDE CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O.Cl "tensor([-6.2623e-02, 7.2000e-02, 3.3011e-01, 1.3587e-01, 2.8757e-02, -7.2269e-02, 8.1547e-02, 1.9494e-01, 1.3256e-01, 1.1785e-01, -1.6132e-01, 3.8542e-02, 1.4406e-01, 1.4526e-02, -7.7543e-02, 3.8174e-03, -2.5360e-01, 3.9651e-02, -1.2006e-01, -1.1702e-01, 5.3689e-02, 1.8381e-01, -6.0376e-02, 7.2871e-04, 1.2708e-01, -1.0347e-01, -2.1156e-01, 5.1792e-02, 1.0651e-01, 1.4784e-01, -7.3796e-01, 1.5131e-03])" CHEMBL1200517 DIHYDROERGOTAMINE MESYLATE CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O "tensor([-1.6029e-01, 1.6416e-01, 2.7894e-01, 1.5375e-01, 1.0709e-01, 3.2239e-02, 7.7726e-02, 9.0787e-02, 1.3907e-01, 1.5858e-01, -2.9284e-01, -7.7869e-02, 2.6570e-01, 1.1508e-01, -3.1165e-01, -1.0267e-01, -1.9034e-01, 2.5744e-01, -6.7941e-02, -3.4248e-01, -1.7541e-02, 3.3982e-01, -1.7798e-01, 8.0083e-04, 1.1715e-03, -2.4811e-01, 9.5726e-03, -3.1542e-02, 2.4702e-02, 6.4818e-02, -1.4610e+00, -1.2041e-01])" CHEMBL1200521 ALMOTRIPTAN MALATE CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12.O=C(O)CC(O)C(=O)O "tensor([-0.1345, 0.0397, -0.1378, 0.5144, 0.0552, -0.0757, -0.2967, 0.3359, 0.1927, 0.1464, -0.2994, 0.0349, 0.3810, 0.1213, -0.1970, -0.1169, -0.4124, 0.3070, -0.0570, -0.2770, -0.3094, 0.4968, -0.3054, 0.0388, 0.1807, -0.1419, -0.1216, 0.4453, -0.0077, -0.0590, -2.2621, 0.0155])" CHEMBL1200522 AVOBENZONE COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 "tensor([-0.3274, -0.1003, 0.2239, 0.2762, 0.1669, 0.0425, -0.2205, 0.4773, -0.0230, -0.0664, -0.7468, -0.0628, 0.7517, 0.1217, -0.3262, -0.0666, -0.3460, 0.3307, -0.0881, -0.2397, -0.5360, 0.7179, -0.2418, -0.0304, 0.0588, -0.4605, -0.0256, 0.6025, 0.1699, -0.4263, -3.1726, 0.1201])" CHEMBL1200523 CEFAZOLIN SODIUM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1.[Na+] "tensor([-0.2726, 0.1456, 0.0154, 0.4115, 0.0129, -0.1299, -0.3664, 0.2938, 0.2052, 0.1520, -0.3112, -0.1685, 0.5066, 0.2465, -0.2537, -0.0753, -0.4251, 0.2368, -0.0965, -0.2588, -0.2185, 0.3738, -0.1696, 0.1343, 0.1752, -0.0671, -0.2387, 0.6618, 0.0865, -0.1859, -2.3825, 0.0535])" CHEMBL1200527 ATRACURIUM BESYLATE COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1 "tensor([-0.0120, 0.0633, 0.3067, 0.1237, 0.1205, 0.0350, 0.1177, 0.0638, 0.0788, 0.1749, -0.1568, 0.0063, 0.1596, 0.0600, -0.0869, -0.0985, -0.2320, 0.1227, -0.0042, -0.1643, -0.0373, 0.2132, -0.0856, -0.0996, 0.1012, -0.1520, 0.0446, 0.0546, 0.0376, -0.0794, -0.7008, 0.0220])" CHEMBL1200528 CHROMIC CHLORIDE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1200529 COBALTOUS CHLORIDE CO 57 [Cl-].[Cl-].[Co+2] "tensor([ 2.1596, 0.2169, -0.0690, -2.2661, -1.7285, 0.4531, -2.7980, -0.1474, -2.5365, 1.5343, -2.5035, 0.0462, 2.3891, 3.8772, 2.3283, -0.0917, 2.3804, 1.3752, 1.4848, 2.0218, 0.8617, -1.2999, -2.3843, 0.8923, 0.2954, -0.7577, 1.5321, -2.0084, 0.1218, 0.8235, 0.8114, 1.7385])" CHEMBL1200530 CEFOXITIN SODIUM CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21.[Na+] "tensor([-0.0888, 0.1699, 0.4153, 0.2905, 0.1620, -0.0838, -0.0931, 0.2070, 0.2038, 0.2950, -0.4368, -0.0122, 0.5657, 0.1546, -0.0926, -0.0413, -0.5692, 0.2979, -0.1595, -0.3245, -0.2242, 0.5592, -0.3156, 0.1943, 0.1443, -0.3034, -0.1966, 0.3565, 0.0374, -0.0866, -2.4912, 0.0374])" CHEMBL1200531 ALFENTANIL HYDROCHLORIDE CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1.Cl "tensor([ 0.0099, 0.1606, 0.0615, 0.2730, -0.0538, -0.0663, -0.1602, 0.2867, 0.0829, 0.1987, -0.1501, 0.0388, 0.5130, 0.1778, -0.2000, 0.0756, -0.2374, 0.1613, -0.0082, -0.2528, -0.2525, 0.4382, -0.0133, 0.1463, 0.0715, -0.2206, -0.2344, 0.5893, -0.0334, -0.3536, -2.4759, 0.0503])" CHEMBL1200532 METHDILAZINE HYDROCHLORIDE CN1CCC(CN2c3ccccc3Sc3ccccc32)C1.Cl "tensor([ 0.0940, 0.1356, 0.3056, 0.0695, 0.1709, -0.0605, 0.0534, 0.5118, 0.1628, 0.2471, -0.5156, 0.0416, 0.6337, 0.3279, -0.3230, -0.2649, -0.3274, 0.2843, 0.0336, -0.4281, -0.7695, 0.6869, -0.3106, 0.0742, -0.1972, -0.5488, 0.0233, 0.6310, 0.2869, -0.9030, -3.3857, 0.0403])" CHEMBL1200534 MOEXIPRIL HYDROCHLORIDE CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O.Cl "tensor([-0.1163, 0.1390, 0.5266, 0.3568, -0.0417, -0.1099, 0.1141, 0.2562, 0.1602, 0.2811, -0.2734, 0.0895, 0.4505, 0.1694, -0.1988, 0.0149, -0.2276, 0.1008, -0.0752, -0.2674, 0.1689, 0.4120, -0.1278, 0.0537, 0.1268, -0.3232, -0.1408, 0.2530, 0.2265, 0.2496, -2.0083, 0.1257])" CHEMBL1200535 THALLOUS CHLORIDE TL 201 [Cl-].[Tl+] "tensor([-1.1529, 1.4694, -1.1567, 0.1973, -0.7478, -0.3047, -2.6515, -0.2227, -2.5470, 2.6630, -1.4778, 0.5672, 1.9909, 1.5077, 1.2266, -1.0376, -0.7147, -0.1609, 0.4230, 1.3133, 0.1290, -0.3096, 0.6728, -2.2165, 1.9714, 0.2902, -0.3806, -2.1186, 1.2831, -1.0574, 0.9455, 0.4430])" CHEMBL1200538 BETAMETHASONE ACETATE CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C "tensor([-0.2171, 0.0220, 0.0544, 0.5407, 0.0763, -0.3015, -0.2984, 0.1127, 0.1418, -0.0462, -0.1109, -0.0445, 0.4045, 0.4613, -0.6748, -0.1284, -0.3689, -0.0183, -0.0219, -0.4034, -0.0531, 0.3471, 0.0929, -0.0679, 0.1535, -0.2997, -0.2289, 0.2412, 0.1278, -0.1701, -2.2508, -0.1531])" CHEMBL1200539 CALCIUM CARBONATE O=C([O-])[O-].[Ca+2] "tensor([ 0.0778, 0.2541, -0.1972, -0.3214, -0.2953, -0.1092, -0.1537, -0.7937, -0.1066, -0.0043, -0.0190, -0.0984, 0.1057, 0.1375, 0.3165, 0.2491, 0.0255, -0.1806, -0.3163, -0.0364, -0.1103, 0.5468, -0.2432, 0.1707, -0.0895, 1.1902, 0.3418, -0.8227, 0.0207, -0.1282, -0.3217, 0.0683])" CHEMBL1200541 AMBENONIUM CHLORIDE CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl.[Cl-].[Cl-] "tensor([ 0.0878, 0.2977, 0.5584, 0.4182, -0.1680, -0.2366, 0.0113, 0.1308, 0.0732, 0.2176, -0.1256, -0.0186, 0.5250, 0.2509, -0.1520, 0.0930, -0.0486, 0.3242, 0.0914, -0.2872, 0.2033, 0.4109, -0.2818, 0.2177, -0.0183, -0.3471, -0.1988, 0.1601, 0.0753, 0.2137, -2.0367, 0.1554])" CHEMBL1200542 DESOXYCORTICOSTERONE ACETATE CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C "tensor([-3.2527e-01, 4.8673e-04, -8.6096e-02, 5.5986e-01, 6.5640e-03, 2.0237e-02, -2.0445e-01, 4.5773e-01, 1.2258e-01, 1.7756e-01, -4.9298e-01, -8.3104e-02, 4.6974e-01, 1.1235e-01, -2.6104e-01, -2.0391e-01, -2.0436e-01, 1.4259e-01, -1.0414e-01, -3.4743e-01, -3.1272e-01, 3.9261e-01, -2.0531e-01, 6.8794e-03, 3.3547e-02, -3.9820e-01, -3.7688e-01, 5.3775e-01, 2.0209e-01, -7.4119e-02, -2.7059e+00, 1.9087e-01])" CHEMBL1200543 ANILERIDINE PHOSPHATE CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1.O=P(O)(O)O "tensor([-0.0527, 0.0100, 0.3262, 0.3440, -0.0652, -0.0288, -0.1135, 0.2372, 0.0578, 0.1687, -0.2400, 0.0499, 0.5964, 0.1587, -0.2070, 0.1476, -0.2442, 0.1816, 0.0692, -0.2188, 0.0534, 0.6307, -0.1458, 0.1037, 0.1815, -0.3721, -0.2433, 0.3443, 0.0062, 0.1043, -2.4746, 0.1050])" CHEMBL1200544 CEPHALEXIN CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1.O "tensor([-0.2615, 0.1642, 0.2469, 0.3639, 0.0721, -0.0835, -0.3355, 0.3574, 0.2708, 0.2480, -0.5526, -0.1484, 0.7204, 0.2461, -0.1704, -0.0286, -0.4453, 0.2131, -0.1972, -0.1769, -0.1792, 0.5025, -0.3187, 0.1171, 0.1389, -0.3536, -0.2680, 0.5408, 0.1253, -0.0734, -2.9260, 0.1231])" CHEMBL1200545 DIFLORASONE DIACETATE CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C "tensor([-0.2943, 0.1206, -0.0222, 0.4302, 0.0575, -0.2773, -0.1962, 0.1118, 0.1099, -0.0252, -0.1348, -0.0324, 0.3319, 0.4294, -0.6475, -0.1091, -0.3737, -0.0074, -0.0585, -0.3683, -0.0501, 0.3621, 0.0270, 0.0152, 0.1802, -0.2044, -0.1487, 0.2596, 0.1302, -0.1393, -1.9587, -0.1616])" CHEMBL1200548 MANGANESE CHLORIDE O.O.O.O.[Cl-].[Cl-].[Mn+2] "tensor([ 0.8268, 0.1417, 1.0401, -0.0911, 0.2060, 0.1289, -1.3535, 0.7096, 0.6317, -0.9090, -0.7111, -0.2725, 0.8728, 1.4541, -0.1725, -0.0210, 0.8317, 1.5368, 0.5592, -0.6311, -0.3152, 0.6004, -1.3108, 0.6113, -0.8188, -0.7981, 0.5958, 0.3527, -0.1932, 0.2415, -6.5719, 1.0231])" CHEMBL1200549 RAPACURONIUM BROMIDE C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1.[Br-] "tensor([-0.1442, 0.1982, 0.0432, 0.2475, -0.0036, 0.0225, -0.0698, 0.2098, -0.1411, 0.1559, -0.0730, -0.0686, 0.0696, 0.0652, -0.1215, 0.0546, -0.0266, 0.2469, 0.0256, -0.3497, -0.2460, 0.2622, 0.0332, 0.0637, 0.1858, -0.3466, -0.2983, 0.1498, -0.0207, -0.0640, -0.8745, -0.0484])" CHEMBL1200550 ANTAZOLINE PHOSPHATE O=P(O)(O)O.c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1 "tensor([ 0.0956, -0.0058, -0.0289, 0.0247, 0.0928, -0.0355, 0.1887, 0.0935, -0.0462, 0.1835, 0.0305, 0.0938, 0.0470, 0.0652, 0.0562, -0.0338, 0.1052, 0.0048, 0.1329, 0.0240, -0.2273, -0.0090, -0.0597, -0.0922, -0.0919, 0.2808, 0.1747, -0.0030, -0.0666, -0.2252, 0.0582, -0.0657])" CHEMBL1200553 CUPRIC CHLORIDE Cl[Cu]Cl "tensor([-0.0406, 0.4328, -0.6129, -0.8998, -1.2942, -0.2419, -0.5232, -0.0183, -1.1033, 2.2844, -0.9686, -0.3309, 0.7550, 0.3329, 0.8154, 0.2612, 0.1244, 0.5015, 0.5758, 0.2953, 0.2811, -0.1112, 0.6488, -0.9785, 0.4689, 1.2318, 0.0036, -1.0478, -0.0309, -0.1373, -0.8856, 0.1916])" CHEMBL1200554 TRIPTORELIN PAMOATE CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O "tensor([-0.0221, 0.0287, 0.3572, 0.0499, 0.0349, -0.0354, 0.1535, 0.1074, 0.1181, 0.0749, -0.1968, 0.0249, 0.1271, 0.0532, -0.0405, -0.0135, -0.1911, 0.0299, -0.0654, -0.0052, 0.1476, 0.2409, -0.0380, -0.0072, 0.0600, -0.1469, -0.1732, -0.0527, 0.0965, 0.2030, -0.4534, 0.0049])" CHEMBL1200555 IOTROLAN CN(C(=O)CC(=O)N(C)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I "tensor([ 0.0410, 0.1310, -0.0603, 0.1296, 0.3333, -0.0908, -0.0777, 0.2933, 0.0748, 0.1392, -0.2077, -0.0258, 0.1320, 0.1442, -0.1462, -0.0049, -0.1042, 0.1824, 0.0507, -0.2650, -0.0994, 0.1540, 0.0555, 0.0752, 0.0930, -0.0681, -0.1303, 0.1725, 0.0866, -0.3183, -0.9988, -0.1137])" CHEMBL1200556 DESMOPRESSIN ACETATE CC(=O)O.N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O "tensor([ 0.0501, -0.0922, 0.2650, 0.2415, -0.0528, -0.0788, 0.0642, 0.1052, 0.1191, 0.0511, -0.0493, -0.0585, 0.1124, 0.2176, -0.1275, -0.0433, -0.0451, 0.0698, 0.1095, -0.2970, -0.0685, 0.1942, -0.0189, -0.0426, 0.0219, -0.0863, -0.1374, 0.1595, 0.2359, 0.1298, -0.8226, -0.0080])" CHEMBL1200557 MANGANESE SULFATE [O-]S(=O)(=O)[O-].[Mn+2] "tensor([-0.1365, -0.3140, 0.0221, 0.1132, 0.0150, 0.1096, -0.4366, -0.1689, 0.1128, -0.3438, -0.0253, -0.1920, 0.0833, -0.2980, -0.0691, 0.1080, 0.2562, -0.2861, 0.1431, 0.0389, -0.0125, 0.2854, -0.3023, -0.1914, -0.1823, 0.6935, 0.2751, -0.7553, -0.0114, -0.1505, 0.1316, -0.0237])" CHEMBL1200558 BACITRACIN CC[C@H](C)[C@H](N)C1=N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC)CS1 "tensor([ 0.0097, -0.0012, 0.1774, 0.1510, -0.0275, -0.0328, 0.0254, 0.1829, 0.0560, 0.1070, -0.1678, -0.0583, 0.0365, 0.0398, -0.1255, 0.0169, -0.0855, 0.0623, 0.0037, -0.0796, -0.0044, 0.0997, 0.0038, 0.0406, 0.0521, -0.0925, -0.1712, 0.0836, 0.0671, 0.0855, -0.6363, 0.0010])" CHEMBL1200559 LACTIC ACID CC(O)C(=O)O "tensor([-6.1956e-01, 1.8411e-01, 8.1970e-02, 1.6885e+00, -5.3120e-01, -5.6644e-01, -1.1700e+00, 1.6314e+00, 7.8874e-01, 5.0511e-01, -1.6870e+00, -1.6781e-03, 2.6251e+00, 8.6179e-01, -1.3189e+00, -1.5449e-01, -1.3449e+00, 1.1890e+00, -5.1431e-01, -1.3551e+00, -9.6458e-01, 2.6312e+00, -6.4843e-01, 2.8056e-01, 2.0762e-01, -1.5527e+00, -9.2345e-01, 2.6215e+00, 1.2389e+00, -3.8031e-01, -1.2795e+01, 7.3485e-01])" CHEMBL1200560 GUANABENZ ACETATE CC(=O)O.N=C(N)N/N=C/c1c(Cl)cccc1Cl "tensor([-0.1839, 0.2151, 0.2917, 0.5072, -0.0387, -0.1584, -0.3735, 0.5258, 0.4233, 0.1042, -0.6725, -0.1934, 0.8820, 0.3497, -0.4960, -0.0526, -0.5046, 0.2781, -0.0682, -0.4067, -0.2455, 0.9213, -0.1380, 0.0321, 0.0515, -0.4585, -0.4219, 0.6027, 0.3766, -0.0067, -4.1518, 0.1064])" CHEMBL1200561 DOXAZOSIN MESYLATE COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC.CS(=O)(=O)O "tensor([ 1.4848e-01, 1.8812e-01, 7.6416e-02, 4.0596e-04, 1.6929e-01, 1.6372e-01, -1.0614e-01, 1.3902e-01, -1.0476e-01, 3.4071e-01, -2.7436e-01, 4.3844e-02, 2.4294e-01, 1.8348e-01, -1.3448e-01, 2.9873e-02, -1.5223e-01, 1.7022e-01, 1.0144e-01, -1.1950e-01, -3.1946e-01, 3.1609e-01, -1.0674e-01, 1.3351e-01, -1.4661e-01, 6.4234e-02, 2.2259e-01, 2.5228e-01, 1.9864e-04, -3.9083e-01, -2.2084e+00, 9.6424e-02])" CHEMBL1200562 HYDROCORTISONE VALERATE CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C "tensor([-0.1836, -0.0574, 0.0143, 0.3000, -0.1017, -0.0427, -0.1017, 0.3156, 0.0468, 0.1153, -0.4000, -0.0033, 0.4568, 0.0098, -0.2461, 0.0535, -0.0119, 0.1898, -0.1759, -0.2006, -0.1409, 0.3831, 0.0143, 0.1722, -0.0691, -0.3490, -0.2692, 0.5034, 0.0566, 0.0045, -2.3451, 0.2691])" CHEMBL1200563 CERIVASTATIN SODIUM COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+] "tensor([-0.0822, 0.3124, 0.1512, 0.6092, 0.0356, -0.0919, -0.1118, 0.3555, 0.0875, 0.1175, -0.4443, -0.0666, 0.3107, 0.0795, -0.1712, -0.1423, -0.3201, 0.3227, -0.0319, -0.2318, -0.0727, 0.5995, -0.1889, 0.1071, 0.0326, -0.3660, -0.2791, 0.0457, 0.1630, 0.0284, -2.0890, 0.1168])" CHEMBL1200569 CAFFEINE, CITRATED Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O "tensor([-0.2748, 0.0975, 0.0579, 0.4770, 0.0229, -0.1774, -0.4006, 0.4608, 0.2933, -0.0212, -0.4783, -0.1036, 0.5403, 0.2625, -0.2712, -0.1053, -0.3733, 0.2270, -0.2048, -0.2454, -0.2267, 0.4080, -0.1789, 0.0380, 0.0876, -0.0419, -0.2466, 0.7265, 0.1511, -0.2030, -2.6980, 0.0218])" CHEMBL1200570 MEGLUMINE CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO "tensor([-0.5246, 0.3593, 0.0454, 0.4684, 0.0495, -0.3639, -0.4545, 0.7541, 0.1244, 0.0262, -0.5270, -0.2179, 0.9900, 0.1500, -0.7154, -0.2177, -0.5096, 0.4864, -0.5657, -0.7859, -0.7357, 1.2823, -0.1952, 0.2402, -0.0313, -0.8906, -0.7453, 0.9220, 0.6080, -0.2213, -5.8009, 0.1357])" CHEMBL1200571 GADOBENATE DIMEGLUMINE C1=CC=C(C=C1)COCC(C(=O)O)N(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O "tensor([-0.2824, -0.0686, 0.0154, 0.4912, -0.1034, 0.1348, 0.1854, 0.0794, 0.0427, 0.0489, 0.2007, 0.1863, 0.2025, 0.1754, -0.0970, -0.1384, -0.0620, 0.1553, 0.1620, -0.0756, -0.1606, 0.1705, -0.1792, 0.0206, 0.1774, -0.2496, -0.2016, 0.4254, 0.0919, 0.0409, -1.1549, -0.0589])" CHEMBL1200572 MAGNESIUM OXIDE O=[Mg] "tensor([-0.4705, 0.0519, -0.4992, -0.3505, -0.0158, 0.3123, 0.5499, 0.0340, -0.2309, 0.8770, 0.1721, -0.3586, -0.0874, 0.0687, 0.2603, 0.3388, 0.8625, -0.2802, -0.3025, 0.3147, 0.0182, 0.4492, -0.3566, -0.6155, -0.0827, 3.1993, 0.7488, -1.2652, -0.1076, -0.2959, -1.4121, 0.1691])" CHEMBL1200574 SODIUM CHLORIDE [Cl-].[Na+] "tensor([-1.1726, 1.3707, -1.0477, -0.0435, -0.8531, -0.4266, -2.7483, -0.1696, -2.5340, 2.4461, -1.5781, 0.6122, 1.9418, 1.4217, 1.2052, -1.0721, -0.7277, -0.1374, 0.1676, 1.3676, 0.1240, -0.3934, 0.8398, -2.3188, 1.8335, 0.2197, -0.4710, -2.3219, 1.5525, -0.9857, 0.9254, 0.5264])" CHEMBL1200578 THEOPHYLLINE SODIUM GLYCINATE Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCC(=O)[O-].[Na+] "tensor([-0.3506, 0.2709, -0.0479, 0.3204, -0.1188, -0.0996, -0.5645, 0.5166, 0.4308, -0.1968, -0.5664, -0.1952, 0.6316, 0.1859, -0.4708, -0.0184, -0.3932, 0.3158, -0.1357, -0.4388, -0.5015, 0.7381, -0.2370, 0.0176, 0.1075, -0.3975, -0.4544, 0.6521, 0.5091, 0.0720, -3.9455, 0.0416])" CHEMBL1200580 SULFOXONE SODIUM O=S([O-])CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)[O-])cc2)cc1.[Na+].[Na+] "tensor([ 0.0971, -0.0374, 0.0894, -0.0774, 0.1738, -0.0410, 0.1341, 0.0788, -0.1311, 0.1179, 0.0626, 0.0820, 0.0422, 0.0315, -0.0431, -0.0030, 0.0307, -0.0141, 0.1417, -0.0991, -0.1328, 0.0017, -0.0493, -0.1108, 0.0726, 0.2944, 0.2763, 0.0609, -0.0716, -0.4040, 0.0933, -0.0405])" CHEMBL1200581 DIATRIZOATE SODIUM CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.[Na+] "tensor([ 0.0232, 0.0869, -0.0939, 0.4362, 0.2373, -0.1397, -0.2714, 0.4990, 0.3726, 0.2380, -0.6240, -0.2004, 0.7202, 0.3848, -0.4367, -0.0685, -0.4461, 0.3317, 0.0531, -0.3408, -0.1448, 0.7378, -0.0694, 0.0513, 0.0457, -0.3798, -0.2620, 0.7542, 0.2973, -0.4634, -3.5157, 0.0755])" CHEMBL1200582 AMINOLEVULINIC ACID HYDROCHLORIDE Cl.NCC(=O)CCC(=O)O "tensor([-0.5977, 0.2665, -0.0967, 0.5540, 0.0444, 0.2304, -0.3736, -0.0072, 0.5225, -0.2952, -0.0619, 0.0454, 0.3232, 0.1161, 0.0711, -0.0457, 0.0036, 0.1345, 0.2076, 0.0921, -0.2794, 0.0090, -0.0035, -0.2550, 0.1697, -0.2752, -0.2594, 0.2826, 0.2105, 0.0943, -1.7452, 0.0249])" CHEMBL1200584 AMINOSALICYLATE POTASSIUM Nc1ccc(C(=O)[O-])c(O)c1.[K+] "tensor([-0.3131, 0.0437, -0.0258, 0.6391, 0.4657, -0.0759, -0.6459, 0.4299, 0.6116, -0.3167, -0.5826, 0.2224, 0.3854, 0.0039, -0.4594, -0.1890, -0.4953, 0.4291, -0.0717, -0.1356, -0.2159, 0.5630, -0.4133, 0.0582, 0.0998, -0.0916, 0.1409, 0.3475, 0.1380, 0.0332, -3.6570, 0.4585])" CHEMBL1200585 OXYMETHOLONE C[C@]12C/C(=C/O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O "tensor([-0.2346, 0.0442, 0.1241, 0.5280, 0.1702, -0.1503, -0.4600, 0.2879, 0.2527, 0.1059, -0.4296, -0.2694, 0.5359, 0.2225, -0.4809, 0.0522, -0.4021, 0.2676, -0.0769, -0.5427, -0.1646, 0.5535, -0.1017, -0.1460, -0.1000, -0.1901, -0.3061, 0.4366, 0.2731, -0.2087, -2.9819, 0.3871])" CHEMBL1200586 PRILOCAINE HYDROCHLORIDE CCCNC(C)C(=O)Nc1ccccc1C.Cl "tensor([-0.0271, 0.2720, 0.1799, 0.2621, -0.1676, -0.1318, -0.5030, 0.6741, 0.1650, 0.3198, -0.5638, 0.0983, 0.9878, 0.2948, -0.4553, 0.2475, -0.2413, 0.2509, -0.1604, -0.4916, -0.2777, 0.8827, 0.0974, 0.1841, -0.1717, -0.4675, -0.1005, 0.8592, 0.5529, -0.4537, -4.6050, 0.1272])" CHEMBL1200588 CLINDAMYCIN HYDROCHLORIDE CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1.Cl "tensor([-0.1089, 0.2765, -0.0069, 0.2946, -0.1408, -0.1448, -0.3362, 0.4866, -0.0474, 0.3934, -0.2903, 0.0464, 0.3928, -0.0238, -0.3963, 0.2178, -0.0853, 0.1330, 0.1472, -0.4681, -0.2947, 0.5439, -0.0860, 0.2341, 0.0574, -0.4433, -0.0961, 0.5017, 0.2001, 0.0625, -2.7189, 0.2262])" CHEMBL1200589 CEFOTIAM HYDROCHLORIDE CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1.Cl "tensor([-0.2568, 0.1424, 0.2208, 0.3807, 0.0355, -0.0422, -0.0561, 0.2684, 0.2152, 0.1813, -0.2736, -0.1263, 0.3588, 0.1712, -0.1642, -0.0682, -0.4663, 0.3041, -0.1010, -0.2459, -0.1059, 0.4102, -0.3035, 0.1599, 0.0949, -0.1201, -0.2439, 0.3469, 0.0917, 0.0381, -2.0506, 0.0258])" CHEMBL1200592 DESOXYCORTICOSTERONE PIVALATE CC(C)(C)C(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C "tensor([-0.3089, 0.0047, -0.0926, 0.5168, 0.0339, 0.0493, -0.2026, 0.4135, 0.1174, 0.1749, -0.4936, -0.0926, 0.4114, 0.0917, -0.2272, -0.1468, -0.1715, 0.1350, -0.0682, -0.3116, -0.2522, 0.3087, -0.2282, 0.0188, 0.0422, -0.3189, -0.3455, 0.4947, 0.1720, -0.0817, -2.4337, 0.1766])" CHEMBL1200593 GADOTERIDOL CC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O.[Gd+3] "tensor([-0.0946, -0.0694, -0.0835, 0.7232, -0.0339, 0.0456, -0.2736, 0.1677, 0.1545, 0.2792, 0.2255, -0.0758, 0.4455, 0.1414, -0.2256, -0.1778, -0.2545, 0.2131, 0.0900, -0.5644, -0.2292, 0.4166, -0.0403, 0.1035, 0.1777, -0.4971, -0.2691, 0.5887, 0.0758, -0.1291, -2.5329, 0.1044])" CHEMBL1200595 CHLORPHENTERMINE HYDROCHLORIDE CC(C)(N)Cc1ccc(Cl)cc1.Cl "tensor([-0.2235, 0.1113, 0.0821, 0.8819, 0.1382, -0.1765, -0.7829, 0.7568, 0.4366, 0.4779, -1.0513, 0.0638, 1.0810, 0.3286, -0.4530, -0.2487, -0.6669, 0.4548, -0.1816, -0.5052, -0.7113, 0.9725, -0.3530, -0.1177, 0.1845, -0.6797, -0.4571, 1.0578, 0.3568, -0.0230, -5.8590, 0.2847])" CHEMBL1200596 CHLOROXINE Oc1c(Cl)cc(Cl)c2cccnc12 "tensor([ 0.2417, -0.2650, 0.0742, -0.2476, 0.4400, 0.0237, 0.2587, 0.1399, 0.0169, -0.1391, -0.2525, 0.0777, 0.1957, -0.0598, -0.1314, -0.1045, 0.0375, 0.0639, 0.0104, 0.0947, -0.1588, 0.4349, 0.0697, -0.1440, -0.3540, 0.0924, 0.2515, -0.0305, -0.0773, -0.3999, -1.1303, 0.2209])" CHEMBL1200597 ETIDOCAINE HYDROCHLORIDE CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C.Cl "tensor([-0.0101, 0.2704, 0.0416, 0.3315, 0.0102, -0.0737, -0.4206, 0.5202, 0.0884, 0.3684, -0.4177, 0.0097, 0.8352, 0.2457, -0.2643, 0.2321, -0.2827, 0.2619, -0.0056, -0.4096, -0.1918, 0.7885, 0.0571, 0.1714, -0.1014, -0.3582, -0.0436, 0.6640, 0.3605, -0.3213, -3.6924, 0.0916])" CHEMBL1200598 DIETHYLSTILBESTROL DIPHOSPHATE CC/C(=C(/CC)c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1 "tensor([-0.1426, -0.1766, 0.0620, 0.1322, -0.0900, -0.0384, -0.3201, 0.3321, 0.0095, 0.0373, -0.5163, 0.0174, 0.7606, 0.2478, -0.3146, 0.0117, -0.1318, 0.1993, -0.0997, -0.1320, -0.1132, 0.4950, 0.0140, -0.0512, 0.1169, -0.3275, -0.0603, 0.6136, 0.0904, 0.0714, -2.7342, 0.2021])" CHEMBL1200599 DIFENOXIN HYDROCHLORIDE Cl.N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1 "tensor([ 0.0524, -0.1096, -0.0762, -0.0983, 0.0306, 0.0592, -0.1167, 0.0850, 0.0458, -0.1938, -0.1952, 0.0405, 0.2899, 0.1550, -0.0157, 0.0122, 0.0317, 0.0663, 0.0993, 0.1411, -0.0693, 0.0404, -0.1078, 0.0527, 0.0237, -0.1761, -0.0899, 0.0252, 0.0475, 0.0246, -0.4105, 0.0324])" CHEMBL1200600 FLUOROMETHOLONE CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C "tensor([-1.5501e-01, 8.7660e-02, 3.1852e-02, 4.9453e-01, 8.8232e-02, -3.1584e-01, -2.9007e-01, 2.4571e-01, 9.4121e-02, -2.6592e-02, -3.0649e-01, -2.3373e-02, 4.5311e-01, 2.3131e-01, -6.3132e-01, -7.6651e-02, -3.7998e-01, 1.4172e-01, -1.3609e-01, -3.7523e-01, -2.1843e-01, 6.8275e-01, 7.0311e-02, 3.1301e-02, 1.2018e-01, -3.0398e-01, -2.2756e-01, 2.7688e-01, 2.8866e-01, -8.6089e-02, -2.6394e+00, -1.3130e-03])" CHEMBL1200601 NARATRIPTAN HYDROCHLORIDE CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1.Cl "tensor([-0.1985, 0.1616, 0.1747, 0.5423, -0.0393, -0.0697, -0.2549, 0.4415, 0.2070, 0.1149, -0.3548, -0.0275, 0.5554, -0.0669, -0.3290, -0.0826, -0.4731, 0.3848, -0.2061, -0.3809, -0.3135, 0.5826, -0.1429, 0.0101, 0.1975, -0.4525, -0.4324, 0.4455, 0.1819, 0.0137, -3.0758, 0.1339])" CHEMBL1200604 TROPICAMIDE CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1 "tensor([-9.4106e-03, 2.0812e-01, 7.1684e-01, 4.5051e-01, -1.7284e-01, -1.0404e-01, 1.4877e-04, 4.3219e-01, 2.0972e-01, 3.2157e-01, -4.0247e-01, 1.7004e-01, 8.1498e-01, 2.9370e-01, -1.7756e-01, 1.2291e-01, -4.2918e-01, 1.5159e-01, -9.0476e-02, -1.7406e-01, 1.3822e-01, 8.6629e-01, -2.8892e-01, 1.5487e-01, 1.1895e-01, -6.5610e-01, -4.6729e-01, 3.2300e-01, 3.3818e-01, 2.7523e-01, -3.7516e+00, 2.4667e-01])" CHEMBL1200606 MEXILETINE HYDROCHLORIDE Cc1cccc(C)c1OCC(C)N.Cl "tensor([-0.5045, 0.1897, 1.0542, 0.6690, -0.0418, -0.2473, 0.1291, 0.4348, 0.6080, 0.3851, -0.5871, 0.0666, 1.2012, 0.2965, -0.6397, -0.1744, -0.7622, 0.6536, -0.2708, -0.6939, 0.3166, 1.3277, -0.6163, -0.1726, 0.1993, -0.9298, -0.7088, 0.4702, 0.6139, 0.3628, -5.3729, 0.2943])" CHEMBL1200607 PERFLEXANE FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F "tensor([-0.1916, 0.0412, -0.0659, -0.0224, 0.1922, 0.0642, -0.2431, 0.1471, -0.2183, 0.3561, -0.6598, 0.0373, 0.0704, 0.0186, 0.2334, 0.1941, 0.1598, 0.1845, 0.1669, 0.0547, 0.2434, -0.2699, -0.3427, 0.1332, 0.2352, 0.3590, 0.0217, -0.0053, -0.0506, -0.1252, 0.0338, 0.2189])" CHEMBL1200609 PAROXETINE MESYLATE CS(=O)(=O)O.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 "tensor([-0.1967, -0.0359, 0.1120, 0.1772, 0.1639, 0.0766, -0.0401, 0.3682, -0.0362, -0.0094, -0.3712, -0.0380, 0.5002, 0.1422, -0.2207, -0.1808, -0.2526, 0.3624, -0.0463, -0.3967, -0.3329, 0.6591, -0.1460, -0.0548, 0.0117, -0.3298, -0.0353, 0.4678, 0.0102, -0.4611, -2.5206, 0.0206])" CHEMBL1200610 LORACARBEF N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1.O "tensor([-0.2460, 0.0523, -0.0155, 0.1831, 0.3416, -0.1380, -0.3028, 0.3297, 0.2697, -0.0396, -0.1351, 0.1849, 0.2053, 0.0435, -0.2267, -0.1422, -0.1012, 0.1692, -0.1386, -0.3377, -0.2610, 0.0998, -0.2162, 0.0888, 0.1253, 0.0567, 0.1324, 0.1673, 0.1737, 0.1584, -1.6927, 0.1530])" CHEMBL1200612 DIBUCAINE HYDROCHLORIDE CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1.Cl "tensor([ 0.0032, -0.0287, 0.1250, 0.3390, -0.0086, -0.0684, -0.1976, 0.2863, -0.0704, 0.2536, -0.2791, 0.0212, 0.6586, 0.0824, -0.3123, 0.1236, -0.1825, 0.2213, 0.0829, -0.2771, -0.2771, 0.6413, 0.0045, 0.1807, -0.0590, -0.4314, -0.1542, 0.6450, 0.0894, -0.3695, -2.9745, 0.1405])" CHEMBL1200613 TOLMETIN SODIUM Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.[Na+] "tensor([-0.1521, -0.0049, 0.0386, 0.7182, 0.1964, -0.2026, -0.5870, 0.5655, 0.2625, 0.3192, -0.8509, 0.1841, 0.7382, 0.2070, -0.2975, -0.1828, -0.4081, 0.3211, -0.0469, -0.3292, -0.4487, 0.6071, -0.3439, -0.0321, 0.1239, -0.4084, -0.1868, 0.7717, 0.2851, 0.0173, -3.6868, 0.2164])" CHEMBL1200614 IOVERSOL O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I "tensor([ 0.0483, 0.1008, -0.3796, 0.0006, 0.1336, -0.0623, 0.1075, 0.0581, 0.0939, 0.0886, 0.0883, -0.0501, -0.0184, 0.1698, -0.0557, -0.0451, -0.0505, 0.0807, -0.1048, -0.0848, 0.1334, -0.0115, 0.0627, 0.0046, 0.0967, 0.2672, -0.0393, -0.0429, -0.0562, -0.0027, 0.0754, -0.1030])" CHEMBL1200616 CHLOROTHIAZIDE SODIUM NS(=O)(=O)c1cc2c(cc1Cl)N=C[N-]S2(=O)=O.[Na+] "tensor([ 9.1346e-02, 9.5260e-05, 2.4126e-01, 1.7467e-01, 2.7169e-01, -1.0083e-01, 8.4258e-02, 2.6714e-01, 2.8849e-01, -2.1673e-01, -3.3086e-01, -1.7644e-02, 3.9926e-01, 1.5460e-01, -4.3269e-01, -2.3886e-01, -3.8053e-01, 3.4526e-01, 1.7896e-02, -3.1330e-01, -3.6884e-01, 3.0434e-01, 7.3694e-02, -1.7729e-02, -1.9598e-01, -6.2957e-02, 2.6609e-01, 4.7923e-01, 6.2570e-03, -6.0071e-01, -2.3433e+00, 3.0699e-01])" CHEMBL1200617 RIMEXOLONE CCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C "tensor([-0.0539, -0.0272, 0.1147, 0.3021, 0.0629, -0.2284, -0.1884, 0.1900, 0.0356, 0.0053, -0.3563, -0.0046, 0.5098, 0.1862, -0.2054, 0.0805, -0.0342, 0.1256, -0.2107, -0.1434, -0.2744, 0.7322, 0.2046, 0.1361, -0.0250, -0.3033, -0.3107, 0.4708, 0.3125, 0.0594, -2.7912, 0.3446])" CHEMBL1200618 FEXOFENADINE HYDROCHLORIDE CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.Cl "tensor([-0.0153, -0.0994, -0.0977, 0.1826, 0.0841, -0.0271, -0.2690, 0.3323, 0.1237, 0.1191, -0.4239, 0.1061, 0.3960, 0.1365, -0.2016, -0.0463, -0.1512, 0.1877, 0.0052, -0.2010, -0.2510, 0.3250, -0.2558, 0.0249, 0.1199, -0.3134, -0.1766, 0.2826, 0.1596, 0.0419, -1.9116, 0.1002])" CHEMBL1200619 ABACAVIR SULFATE Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.O=S(=O)(O)O "tensor([-0.0039, 0.3268, -0.0207, 0.1958, 0.2654, -0.0958, -0.2116, 0.1303, 0.2749, -0.0859, -0.2119, -0.0832, 0.1047, 0.1276, -0.2037, -0.1310, 0.0112, 0.2726, 0.0388, -0.3139, -0.3117, 0.1771, -0.0268, 0.0434, -0.0472, 0.0035, -0.0672, 0.0932, 0.0820, 0.0374, -1.6329, 0.1158])" CHEMBL1200621 GEMIFLOXACIN MESYLATE CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN.CS(=O)(=O)O "tensor([-0.2384, 0.2987, -0.0422, 0.4068, 0.4330, 0.0930, -0.3696, 0.2757, 0.1497, 0.0650, -0.3441, -0.1705, 0.3758, 0.0476, -0.0751, -0.0119, -0.2143, 0.3511, 0.0129, -0.3131, -0.3603, 0.4851, -0.3852, 0.0668, 0.0491, -0.0542, -0.0190, 0.1392, 0.0595, -0.2904, -2.2129, -0.0783])" CHEMBL1200622 PARICALCITOL C[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C)C(C)(C)O "tensor([-0.1484, 0.2167, -0.0681, 0.3069, -0.0219, -0.2572, -0.1977, 0.3914, 0.1076, 0.0773, -0.3880, 0.0742, 0.3542, 0.0975, -0.3502, 0.0451, -0.3022, 0.4305, -0.1978, -0.5122, -0.3925, 0.5702, -0.1161, 0.0119, -0.0904, -0.1379, -0.0428, 0.3371, 0.3208, 0.0750, -2.3279, 0.3221])" CHEMBL1200623 ETHYLESTRENOL CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C "tensor([-0.2336, 0.0528, 0.1312, 0.5133, -0.1625, -0.1065, -0.2744, 0.4358, 0.0944, 0.1173, -0.3932, -0.0784, 0.5915, 0.0822, -0.3539, 0.1698, -0.0959, 0.1320, -0.1771, -0.4253, -0.2816, 0.6914, 0.2994, 0.1464, -0.0043, -0.5379, -0.4803, 0.6013, 0.1777, -0.0860, -3.6947, 0.3529])" CHEMBL1200624 ETHYNODIOL DIACETATE C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C "tensor([-0.2055, 0.1158, 0.0499, 0.0969, 0.1026, -0.0144, -0.0316, 0.0309, -0.0261, -0.1110, -0.1278, -0.1954, 0.0212, 0.1367, -0.0577, 0.0582, -0.0339, 0.1277, -0.0559, -0.0253, -0.1290, 0.2292, 0.0934, 0.1276, 0.1389, 0.0013, -0.1267, 0.0615, -0.0068, -0.0875, -0.4631, 0.0584])" CHEMBL1200625 STRONTIUM CHLORIDE SR 89 [89Sr+2].[Cl-].[Cl-] "tensor([ 1.2261, 0.7949, 0.2554, -1.7694, -2.0213, -1.2219, 0.2857, 0.2576, -0.8217, -0.8801, -0.7669, 1.0993, 1.3872, 3.5433, -0.0200, 0.8437, -0.4086, 4.8382, -0.9359, -0.2584, 0.1347, 1.1814, -1.1525, 1.3642, 1.2496, 1.4553, -0.7238, 1.1853, 0.2448, -0.9493, -2.2914, 0.4271])" CHEMBL1200627 PROPIOLACTONE O=C1CCO1 "tensor([-1.2181e-01, 1.5053e-01, -2.5988e-01, 6.0402e-03, -4.4044e-03, -6.5580e-02, 5.1164e-02, -7.8752e-02, -2.4139e-02, 3.9337e-01, 5.0314e-02, -2.6633e-01, -1.8887e-02, -2.2880e-02, 1.8415e-01, 2.1201e-01, -2.0966e-01, -9.0904e-02, -3.7244e-01, 3.0473e-01, -1.1382e-02, 2.6716e-01, -1.1844e-01, -1.8744e-01, 4.6497e-02, 1.5422e+00, 2.1510e-01, -4.3886e-01, -4.2184e-01, -1.4343e-01, -4.4772e-01, -7.6007e-04])" CHEMBL1200628 VANCOMYCIN HYDROCHLORIDE CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.Cl "tensor([-0.0769, -0.0564, 0.1995, -0.0182, 0.1868, -0.0381, 0.0743, 0.2110, 0.0224, 0.1409, -0.3006, 0.0415, 0.1799, 0.0116, -0.1040, -0.0260, 0.0376, 0.0188, 0.0296, -0.2404, -0.1231, 0.0244, -0.0017, -0.0908, -0.0218, -0.1737, 0.1634, 0.2247, 0.1581, 0.0068, -0.5749, 0.0467])" CHEMBL1200629 VECURONIUM BROMIDE CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1.[Br-] "tensor([-0.1125, 0.2257, 0.1096, 0.2781, 0.0583, -0.0699, -0.2116, 0.1348, 0.0476, 0.2233, 0.0408, -0.1570, 0.2621, 0.1691, -0.2271, 0.2901, -0.1022, 0.2341, -0.0391, -0.5393, -0.1365, 0.4135, -0.0157, -0.0051, 0.0797, -0.2704, -0.2459, 0.2919, 0.1946, -0.1374, -1.6316, 0.2336])" CHEMBL1200630 CYSTEINE HYDROCHLORIDE Cl.N[C@@H](CS)C(=O)O "tensor([-0.5591, 0.3375, -0.0690, 0.3129, 0.2127, 0.0277, -0.5045, 0.1355, 0.4121, -0.4339, 0.2508, 0.0439, 0.5037, 0.0501, -0.3045, -0.0511, 0.0690, 0.3820, 0.2251, -0.2030, -0.0131, 0.3758, -0.0584, -0.0924, 0.2779, -0.0622, -0.1834, 0.1278, 0.5319, 0.0247, -2.2099, 0.0507])" CHEMBL1200632 CLINDAMYCIN PALMITATE HYDROCHLORIDE CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC.Cl "tensor([-0.0128, -0.0431, -0.1365, 0.3804, -0.1875, -0.0036, -0.0659, -0.0088, -0.0345, 0.0899, -0.0711, 0.0537, 0.2242, 0.0877, -0.2564, 0.1847, -0.2684, -0.0230, -0.0474, -0.3471, -0.0980, 0.2147, 0.0834, 0.0138, -0.0388, -0.3159, -0.3474, 0.2600, 0.0970, -0.1334, -1.6217, -0.0334])" CHEMBL1200633 IVERMECTIN CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(CC[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@@]45O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O "tensor([ 0.0723, 0.1009, -0.1059, 0.2011, -0.0182, 0.0246, -0.0448, 0.1024, -0.1669, 0.1980, -0.0563, 0.0359, -0.0870, -0.0293, -0.0866, 0.0172, -0.0992, 0.0647, 0.1550, -0.0945, -0.2595, 0.1311, -0.0495, 0.0535, 0.0505, -0.2028, -0.0238, 0.0517, 0.0219, -0.0439, -0.4395, 0.1333])" CHEMBL1200635 HYDROCORTAMATE HYDROCHLORIDE CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.Cl "tensor([-0.1133, 0.0361, -0.0371, 0.4461, -0.0464, -0.0224, -0.1659, 0.2477, -0.0321, 0.0967, -0.1801, -0.1795, 0.4076, 0.1364, -0.1871, 0.0194, -0.0718, 0.1566, -0.0519, -0.1822, -0.1369, 0.5333, 0.1175, 0.1318, -0.1294, -0.2428, -0.2024, 0.4570, 0.2274, -0.0445, -2.0191, 0.1060])" CHEMBL1200636 CYCLOBENZAPRINE HYDROCHLORIDE CN(C)CCC=C1c2ccccc2C=Cc2ccccc21.Cl "tensor([-0.1941, 0.0487, -0.1417, 0.3674, 0.0550, -0.0871, -0.3699, 0.5443, 0.1985, 0.1169, -0.6334, 0.1215, 0.5528, 0.2132, -0.3771, -0.2553, -0.3237, 0.3980, -0.1852, -0.3524, -0.4805, 0.7788, -0.3964, 0.0410, 0.0935, -0.4899, -0.0872, 0.4417, 0.3947, 0.0472, -3.3776, 0.1232])" CHEMBL1200638 DEXBROMPHENIRAMINE MALEATE CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O "tensor([-0.1744, 0.1019, 0.3083, 0.2684, -0.0409, -0.0530, -0.0518, 0.3127, 0.2588, 0.0499, -0.5034, -0.0378, 0.5998, 0.2517, -0.2333, -0.0765, -0.4338, 0.2398, -0.1773, -0.2264, -0.1274, 0.6899, -0.4848, 0.0526, -0.0319, -0.4211, -0.0966, 0.2859, 0.3362, 0.1276, -2.7025, 0.2170])" CHEMBL1200639 TECHNETIUM TC 99M GLUCEPTATE C(C(C(C(C(C(C(=O)O)O)O)O)O)O)O.[Tc] "tensor([-0.1481, 0.0334, -0.0079, 0.4422, -0.0851, -0.3122, -0.1876, 0.4709, 0.2543, -0.1756, -0.4051, 0.4697, 0.4231, 0.2931, -0.4913, -0.3577, -0.5516, 0.5748, -0.0652, -0.3549, -0.6196, 0.6605, -0.2218, 0.0064, 0.5399, -0.6740, -0.5368, 0.6935, 0.4918, -0.1011, -3.8098, -0.0476])" CHEMBL1200640 FERROUS FUMARATE C(=CC(=O)[O-])C(=O)[O-].[Fe+2] "tensor([-0.2170, 0.1466, 0.0280, 0.2712, 0.0866, -0.1757, -0.4243, 0.0130, 0.0909, -0.4588, -0.5973, 0.5374, 0.3581, 0.3414, -0.2381, -0.0167, -0.2954, 0.6190, 0.2999, -0.1477, -0.2781, 0.3986, -0.5104, 0.1188, 0.1860, -0.4614, 0.1136, 0.3343, 0.8493, -0.1664, -2.6731, 0.2485])" CHEMBL1200641 CISATRACURIUM BESYLATE COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1 "tensor([-7.6574e-02, 8.3564e-02, 3.0481e-01, 1.1967e-01, 1.5503e-01, 9.5487e-02, 1.5672e-01, 1.2705e-01, 1.0967e-01, 2.5471e-01, -2.2307e-01, -4.6149e-02, 1.8406e-01, 2.2776e-02, -1.1482e-01, -7.1502e-02, -2.6826e-01, 1.2520e-01, -3.8836e-02, -1.1341e-01, -4.8724e-02, 1.9713e-01, -8.3210e-02, -9.3526e-02, 5.7708e-02, -1.3045e-01, 1.0828e-01, 4.4019e-02, -3.6393e-04, -5.4253e-02, -6.9577e-01, -2.4543e-02])" CHEMBL1200642 INDIUM IN 111 PENTETREOTIDE [H+].CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NC(CO)C(C)O)O.[In+3] "tensor([ 0.0300, -0.0101, 0.1835, 0.0953, -0.0089, -0.0336, 0.1690, 0.0045, 0.0793, 0.1395, 0.0857, 0.1257, -0.0015, 0.0800, -0.0297, -0.0098, -0.0438, 0.0688, 0.1431, -0.1390, 0.0814, -0.0074, -0.0474, 0.0160, 0.0502, -0.0370, -0.0900, -0.1209, 0.0740, 0.2016, 0.1309, -0.0914])" CHEMBL1200644 FONDAPARINUX SODIUM CO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]5NS(=O)(=O)[O-])[C@H](O)[C@H]4O)[C@H](OS(=O)(=O)[O-])[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H](O)[C@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] "tensor([-0.0878, -0.1350, -0.0171, 0.1157, 0.1114, 0.0013, -0.1691, 0.1053, -0.0987, 0.2212, -0.0077, -0.0846, 0.1411, -0.1511, -0.1681, 0.0378, -0.0701, -0.0231, 0.2016, -0.0511, -0.1391, 0.1417, -0.0820, -0.0118, 0.1074, -0.2014, -0.0477, 0.0837, 0.0727, -0.1505, -0.5524, -0.0529])" CHEMBL1200645 ETOPOSIDE PHOSPHATE COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OP(=O)(O)O "tensor([-0.1622, -0.0563, 0.1350, 0.3035, 0.2135, 0.0655, 0.1407, 0.1310, -0.1034, 0.2460, -0.3171, -0.0245, 0.3268, 0.1209, -0.0723, -0.1215, -0.3749, 0.1407, 0.0248, -0.1978, -0.2834, 0.3394, 0.0388, -0.1121, 0.1003, -0.3153, 0.0613, 0.4193, 0.0810, -0.3650, -1.4458, 0.0515])" CHEMBL1200647 CANDICIDIN CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)CC(O)CC(O)CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1 "tensor([-0.0250, 0.0474, -0.1063, 0.0419, 0.0516, -0.0225, -0.0499, 0.2183, 0.0320, 0.1683, -0.1815, 0.2069, -0.0214, 0.1206, -0.1038, -0.1227, -0.0740, 0.0828, -0.0999, -0.1778, -0.3587, 0.1426, -0.0092, -0.0887, 0.1765, -0.2621, -0.1141, 0.1668, 0.1628, 0.1601, -0.8295, 0.0182])" CHEMBL1200648 ROCURONIUM BROMIDE C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1.[Br-] "tensor([-0.1489, 0.2333, 0.0544, 0.2874, -0.0060, 0.0325, -0.0632, 0.2571, -0.1856, 0.1555, -0.0284, -0.0107, 0.0779, 0.0925, -0.1437, 0.0229, 0.0389, 0.2887, 0.0967, -0.4071, -0.2756, 0.3192, 0.0349, 0.0493, 0.2138, -0.4206, -0.3050, 0.1860, 0.0279, -0.0616, -1.0022, -0.0422])" CHEMBL1200649 QUINUPRISTIN CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O "tensor([ 0.0675, 0.1338, 0.1756, 0.1899, -0.0259, -0.0396, -0.0261, 0.0788, 0.0030, 0.1702, -0.1648, 0.0186, 0.1593, 0.1479, -0.0580, -0.0092, -0.2524, 0.0371, -0.0394, -0.0133, -0.0602, 0.2373, 0.0154, 0.0083, 0.2029, -0.1783, -0.1163, 0.1506, 0.0201, 0.0336, -0.9221, 0.0136])" CHEMBL1200654 BENOXINATE HYDROCHLORIDE CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N.Cl "tensor([-0.1434, 0.0201, 0.1736, 0.4712, -0.0622, -0.0348, -0.1995, 0.3754, -0.0691, 0.3031, -0.2668, 0.0138, 0.6779, 0.0597, -0.4196, 0.1568, -0.2507, 0.2905, 0.1018, -0.4338, -0.2844, 0.6047, -0.0359, 0.2020, -0.0147, -0.4234, -0.1084, 0.8219, 0.1013, -0.4235, -3.3709, 0.1734])" CHEMBL1200656 NATAMYCIN C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O "tensor([-0.0196, 0.2214, -0.1175, 0.1837, -0.0020, -0.1115, -0.1235, 0.3092, -0.0797, 0.2413, -0.3376, 0.1465, 0.0895, 0.0113, -0.2992, -0.0031, -0.1769, 0.2902, 0.0468, -0.3364, -0.3332, 0.4257, -0.1308, -0.0366, -0.0075, -0.2822, -0.0104, 0.2290, 0.2507, 0.0301, -1.4152, 0.1702])" CHEMBL1200659 ENALAPRIL MALEATE CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.O=C(O)/C=C\C(=O)O "tensor([-0.1040, 0.0394, 0.2429, 0.3432, -0.1084, -0.1741, -0.0504, 0.3108, 0.1469, 0.2337, -0.2855, 0.0729, 0.4239, 0.1782, -0.2566, 0.0642, -0.2628, 0.1144, -0.0375, -0.2722, -0.0283, 0.3853, -0.1466, 0.1575, 0.1011, -0.1927, -0.1706, 0.3686, 0.1672, 0.1138, -2.1494, 0.0910])" CHEMBL1200660 ISOSORBIDE O[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12 "tensor([ 0.3234, 0.0276, 0.0147, 0.2450, 0.6894, -0.0313, -0.0235, 0.1149, -0.0305, 0.1430, 0.1582, 0.1390, -0.1495, -0.1865, -0.0816, 0.0330, 0.1005, -0.0561, 0.0608, -0.5428, -0.4165, 0.1879, 0.1083, -0.1782, 0.0725, 0.2089, 0.0101, -0.1448, 0.0357, -0.2621, -1.5627, 0.1159])" CHEMBL1200661 UNOPROSTONE ISOPROPYL CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC(C)C "tensor([-2.4351e-01, 5.7387e-02, -1.2243e-01, 4.2515e-01, -2.2262e-01, 1.4041e-03, -3.5008e-02, 3.2496e-01, 2.6270e-02, 2.0909e-01, -2.6124e-01, -6.7823e-02, 3.2221e-01, 6.1640e-02, -3.0480e-01, 4.9625e-03, -1.1207e-01, 1.3896e-01, -1.6278e-01, -4.5889e-01, -2.6248e-01, 3.6829e-01, 1.1742e-01, 1.6605e-01, 2.1034e-02, -4.4557e-01, -4.5061e-01, 4.5862e-01, 5.4003e-02, -5.6165e-02, -2.5858e+00, 1.1782e-01])" CHEMBL1200663 TECHNETIUM TC 99M LIDOFENIN CC1=C(C(=CC=C1)C)NC(=O)CN(CC(=O)[O-])CC(=O)[O-].[O-2].[Tc+4] "tensor([-0.1232, 0.1998, 0.5736, 0.6092, 0.0351, 0.0162, -0.0734, 0.1118, 0.4289, 0.4086, -0.4377, 0.0100, 0.8564, 0.2684, -0.2416, 0.0960, -0.3743, 0.3383, 0.1875, -0.4543, 0.2926, 0.8081, -0.3617, 0.1459, 0.1537, -0.6829, -0.4379, 0.2424, 0.3223, 0.2181, -3.1396, 0.0856])" CHEMBL1200664 POTASSIUM LACTATE CC(O)C(=O)[O-].[K+] "tensor([ -0.4962, 0.1604, 0.0864, 1.3901, -0.5564, -0.4991, -1.1073, 1.3003, 0.6142, 0.3050, -1.5104, -0.0246, 2.2590, 0.6223, -1.0874, -0.0878, -1.1401, 1.0225, -0.3322, -1.2039, -0.8208, 2.3079, -0.5887, 0.2610, 0.0995, -1.4781, -0.7930, 2.1649, 1.1244, -0.3536, -10.8872, 0.6765])" CHEMBL1200665 DIPHENOXYLATE HYDROCHLORIDE CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1.Cl "tensor([ 0.0120, -0.0731, -0.0963, 0.0864, -0.1213, 0.0440, -0.2215, 0.2806, 0.0665, -0.0181, -0.3086, 0.0484, 0.5707, 0.2480, -0.1777, 0.0524, -0.0373, 0.0944, 0.0417, -0.0859, -0.1163, 0.4080, -0.1189, 0.1460, 0.0688, -0.3947, -0.2375, 0.3813, 0.0650, 0.0045, -2.1942, 0.1196])" CHEMBL1200666 CALCIPOTRIENE C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](O)C2CC2)C[C@@H](O)C[C@@H]1O "tensor([-0.0800, 0.1890, 0.1032, 0.2704, 0.1421, -0.0988, -0.2101, 0.1503, 0.1596, 0.0149, -0.2982, -0.0444, 0.1556, 0.1012, -0.1421, 0.0267, -0.1571, 0.3074, -0.0907, -0.2634, -0.3063, 0.2845, 0.0100, 0.0655, 0.0709, -0.2707, -0.2498, 0.1791, 0.1072, -0.0314, -1.3482, 0.2594])" CHEMBL1200668 CALCIUM CHLORIDE [Ca+2].[Cl-].[Cl-] "tensor([-0.8828, -1.0019, -2.2999, -1.5031, -3.3505, -2.1422, 0.0536, 1.4110, -2.7150, -0.1199, -3.3391, 4.1261, 5.3573, 2.8427, 0.8255, 1.3118, -3.2565, 6.8511, 1.9181, 0.0570, 1.2473, 2.2825, -0.5925, 0.6903, 3.0998, -0.5117, -2.6019, 2.4866, 2.2391, -1.6855, -0.9442, -0.3094])" CHEMBL1200670 SARALASIN ACETATE CC(=O)O.CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C.O "tensor([-0.0683, -0.0960, 0.3028, 0.1764, 0.1340, -0.0830, 0.0647, 0.1973, 0.1328, 0.1090, -0.0742, -0.0431, 0.1816, 0.0982, -0.1887, 0.0036, 0.0184, 0.1218, 0.0079, -0.4906, -0.0840, 0.0597, -0.0917, -0.0417, -0.0278, -0.0523, -0.0778, 0.0908, 0.3543, 0.1916, -0.9368, -0.0588])" CHEMBL1200671 NAFARELIN ACETATE CC(=O)O.CC(C)C[C@H](NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O "tensor([-0.0544, 0.0321, 0.3954, 0.1011, 0.0405, -0.0402, 0.1183, 0.1228, 0.1253, 0.1367, -0.1432, 0.0120, 0.1294, 0.0518, -0.0854, -0.0169, -0.2055, 0.0351, -0.0767, -0.0666, 0.0707, 0.2096, -0.0502, -0.0258, 0.0748, -0.1116, -0.1824, -0.0246, 0.1459, 0.1951, -0.6059, -0.0183])" CHEMBL1200672 CEFPIRAMIDE SODIUM Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)cn1.[Na+] "tensor([-0.1651, 0.0026, 0.4753, 0.2605, 0.1630, -0.1704, 0.0413, 0.1639, 0.0908, 0.1773, -0.2965, 0.0678, 0.4873, 0.1481, -0.1511, -0.0022, -0.2951, 0.1716, -0.0773, -0.3180, 0.1233, 0.4173, -0.2493, -0.0280, 0.1584, -0.2107, -0.1176, 0.2183, 0.2223, 0.2036, -1.6007, 0.1004])" CHEMBL1200673 XENON XE 127 [127Xe] "tensor([ 0.0026, 0.1780, -0.3931, 0.3715, 0.9042, 0.5219, 0.2169, 0.1218, -0.2546, 0.5195, -0.2630, 0.5512, -0.4935, 0.3082, 0.0995, 0.2242, 0.2868, -0.1244, 0.2851, -0.2065, -0.0232, 0.1464, -0.9489, 0.5157, 0.5683, 0.4367, 0.4897, 0.3172, -0.0897, 0.0804, -0.9045, 0.1349])" CHEMBL1200675 TOREMIFENE CITRATE CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O "tensor([-0.0536, -0.0574, -0.0599, 0.2640, 0.0667, -0.0251, -0.2923, 0.2738, 0.1590, 0.0052, -0.4346, -0.0124, 0.4058, 0.1704, -0.0973, -0.1080, -0.2217, 0.1653, -0.0071, -0.0416, -0.2344, 0.3195, -0.2261, 0.0232, 0.0495, -0.1801, -0.1043, 0.3116, 0.0165, -0.0028, -1.6905, 0.0379])" CHEMBL1200676 CHROMIC PHOSPHATE P 32 [O-]P(=O)([O-])[O-].[Cr+3] "tensor([ 0.2712, -0.0799, -0.0809, 0.0741, 0.1890, 0.2259, -0.4259, -1.0871, 0.2391, 0.0917, -0.0352, 0.0104, 0.4138, 0.1498, -0.0557, 0.2334, 0.3371, -0.0829, -0.2914, -0.1081, -0.0340, 0.4477, 0.0981, 0.5216, -0.0989, 0.5713, 0.4574, -0.8898, 0.0040, 0.1729, 0.2121, -0.1027])" CHEMBL1200678 ATAZANAVIR SULFATE COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C.O=S(=O)(O)O "tensor([-0.0985, -0.0179, 0.3136, 0.1535, 0.0634, 0.0240, 0.0444, 0.0795, 0.2069, 0.0136, -0.1964, -0.0606, 0.2663, 0.1942, -0.1550, -0.0091, -0.1893, 0.1733, 0.0191, -0.1362, -0.0221, 0.4616, -0.2572, -0.0541, -0.0094, -0.1200, -0.0787, 0.0045, 0.1808, 0.1504, -1.1941, -0.2066])" CHEMBL1200679 ZINC CHLORIDE [Cl-].[Cl-].[Zn+2] "tensor([ 2.1859e+00, 5.3418e-01, 1.1568e+00, -1.4050e+00, -1.6175e+00, -1.2655e-03, -3.0995e+00, -1.5650e-01, -2.2321e+00, 1.2694e+00, -2.3002e+00, -7.5389e-01, 1.7311e+00, 3.9669e+00, 2.3514e+00, -8.1953e-01, 2.2011e+00, 1.3979e+00, 1.9208e+00, 1.7741e+00, 2.3489e-01, -1.3500e+00, -2.8496e+00, -6.1873e-02, -1.3628e-01, -9.5009e-01, 1.6503e+00, -2.0249e+00, 3.7772e-01, 1.7832e-01, 1.9888e-01, 1.8634e+00])" CHEMBL1200680 SELENIUM SULFIDE S=[Se]=S "tensor([-0.4351, -0.1983, -0.3626, 0.0198, 0.1688, 0.3601, 0.6496, 0.0546, 0.1816, 0.0577, 0.3664, -0.3094, -0.1253, -0.1377, -0.0664, 0.3434, 0.7115, -0.3135, -0.2840, 0.3690, -0.0279, 0.5273, -0.4848, -0.3500, -0.3170, 2.8857, 0.7418, -0.8986, -0.2711, -0.2470, -1.0107, 0.0327])" CHEMBL1200681 MONTELUKAST SODIUM CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+] "tensor([-0.0492, 0.0257, 0.1062, 0.2215, -0.0214, 0.0022, -0.2238, 0.2359, 0.1092, 0.1010, -0.3743, 0.1317, 0.4243, 0.0570, -0.0819, -0.1380, -0.1827, 0.0636, -0.0908, -0.0818, -0.2383, 0.3495, -0.1882, -0.1299, 0.0739, -0.3822, -0.0315, 0.2866, 0.1237, 0.1409, -1.6769, 0.2171])" CHEMBL1200682 SODIUM OXYBATE O=C([O-])CCCO.[Na+] "tensor([-0.0760, 0.0017, -0.1804, -0.0250, -0.0813, 0.0232, -0.0488, -0.1340, 0.0568, 0.1122, 0.1429, -0.2319, -0.0772, -0.2340, 0.1018, 0.2475, -0.1572, -0.0542, -0.2714, -0.0407, 0.0722, 0.0039, -0.0843, -0.0505, 0.0792, 0.8772, -0.0915, -0.4006, -0.3283, -0.2811, -0.2430, 0.0204])" CHEMBL1200685 XENON XE 133 [133Xe] "tensor([ 0.0026, 0.1780, -0.3931, 0.3715, 0.9042, 0.5219, 0.2169, 0.1218, -0.2546, 0.5195, -0.2630, 0.5512, -0.4935, 0.3082, 0.0995, 0.2242, 0.2868, -0.1244, 0.2851, -0.2065, -0.0232, 0.1464, -0.9489, 0.5157, 0.5683, 0.4367, 0.4897, 0.3172, -0.0897, 0.0804, -0.9045, 0.1349])" CHEMBL1200686 PIMECROLIMUS CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC "tensor([-0.1245, 0.1288, -0.1027, 0.1527, -0.0406, 0.0061, -0.0060, 0.2248, -0.1204, 0.2926, -0.2560, 0.0537, 0.0963, -0.0016, -0.2102, -0.0197, -0.0143, 0.1580, -0.0141, -0.2848, -0.2209, 0.2219, -0.0256, 0.2160, 0.0706, -0.2620, -0.1217, 0.2825, 0.1180, 0.0109, -1.2711, 0.1400])" CHEMBL1200688 ERYTHROMYCIN ETHYLSUCCINATE CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C "tensor([-0.1980, -0.0420, 0.0995, 0.1575, 0.0974, -0.0128, -0.1575, 0.0976, 0.0363, 0.1827, 0.0670, -0.0201, 0.2578, -0.0032, -0.2731, 0.2220, -0.1347, -0.1076, 0.0259, -0.1371, -0.0567, 0.1129, 0.0076, 0.0133, 0.1010, -0.1553, -0.0684, 0.2312, 0.0905, -0.1178, -1.0731, 0.1038])" CHEMBL1200689 NITRIC OXIDE [N]=O "tensor([-0.4085, 0.1275, -0.5150, -0.4247, -0.2759, 0.1882, 0.3775, 0.0147, -0.3892, 1.0969, 0.0786, -0.3943, 0.0861, 0.1270, 0.3252, 0.3063, 0.6902, -0.1828, -0.1576, 0.3207, 0.0730, 0.3815, -0.1288, -0.6944, -0.0047, 2.8790, 0.6154, -1.1815, -0.0511, -0.3240, -1.2948, 0.1468])" CHEMBL1200690 LYPRESSIN NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O "tensor([-0.0333, -0.1082, 0.1964, 0.2405, 0.0212, -0.0328, 0.1779, 0.0306, 0.1113, -0.0418, 0.0111, -0.0092, -0.0086, 0.1327, -0.1144, -0.0872, 0.0236, 0.0602, 0.1211, -0.2304, -0.0213, 0.1427, 0.0069, -0.0415, 0.0006, -0.0593, -0.0505, 0.0059, 0.2194, 0.2030, -0.4548, -0.0038])" CHEMBL1200691 MAGNESIUM ACETATE CC(=O)[O-].CC(=O)[O-].[Mg+2] "tensor([-2.7608e-01, 3.6997e-02, 2.8586e-01, 9.0688e-01, -7.2516e-02, 1.4896e-01, -1.3488e+00, 8.9423e-01, 5.7914e-01, 5.2598e-01, -6.4135e-01, -3.4290e-01, 1.7325e+00, 5.9117e-01, -8.3804e-01, -3.1954e-01, -7.3221e-01, 8.8639e-01, 6.1942e-03, -8.6162e-01, -7.2561e-01, 1.4549e+00, -6.9532e-01, -2.8230e-01, 9.3444e-02, -1.0272e+00, -5.4174e-01, 1.2615e+00, 8.8072e-01, -4.1233e-01, -8.4098e+00, 4.5611e-01])" CHEMBL1200692 OLMESARTAN MEDOXOMIL CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 "tensor([-0.1378, 0.0592, 0.1918, 0.2482, -0.0663, 0.0358, -0.0299, 0.1574, 0.1445, 0.1154, -0.3768, -0.0579, 0.4320, 0.2488, -0.0427, 0.0971, -0.1128, 0.0727, -0.0814, -0.0227, 0.1083, 0.4076, -0.1670, 0.0604, 0.0139, -0.2222, -0.1951, 0.4288, 0.1754, 0.0429, -1.8107, 0.1533])" CHEMBL1200693 MANGANESE CHLORIDE O.O.O.O.[Cl-].[Cl-].[Mn+2] "tensor([ 0.8268, 0.1417, 1.0401, -0.0911, 0.2060, 0.1289, -1.3535, 0.7096, 0.6317, -0.9090, -0.7111, -0.2725, 0.8728, 1.4541, -0.1725, -0.0210, 0.8317, 1.5368, 0.5592, -0.6311, -0.3152, 0.6004, -1.3108, 0.6113, -0.8188, -0.7981, 0.5958, 0.3527, -0.1932, 0.2415, -6.5719, 1.0231])" CHEMBL1200694 SEVOFLURANE FCOC(C(F)(F)F)C(F)(F)F "tensor([ 0.0063, 0.1012, -0.4178, -0.0113, -0.1743, -0.1100, 0.0360, -0.0346, -0.2558, 0.5391, -0.3326, 0.1312, 0.0652, 0.2831, 0.1806, -0.0596, 0.0973, 0.2636, 0.3271, -0.1243, -0.0559, 0.0054, -0.1460, -0.0505, 0.1866, 0.3926, 0.1706, -0.0990, -0.0569, 0.2069, -0.0669, 0.0681])" CHEMBL1200695 PHENYLPROPANOLAMINE HYDROCHLORIDE CC(N)C(O)c1ccccc1.Cl "tensor([-1.6575e-01, 2.0767e-01, 6.5876e-02, 7.3707e-01, -4.2253e-02, -4.1370e-01, -7.6392e-01, 9.1846e-01, 3.2196e-01, 4.7658e-01, -9.4433e-01, 2.4381e-01, 1.1072e+00, 3.9446e-01, -6.3154e-01, -1.0629e-01, -7.3969e-01, 6.3586e-01, -3.0925e-01, -7.4510e-01, -7.1739e-01, 1.3358e+00, -2.5779e-01, 6.1660e-02, 3.0498e-01, -8.4288e-01, -4.7388e-01, 1.1444e+00, 6.8728e-01, -3.5044e-03, -6.3356e+00, 3.3335e-01])" CHEMBL1200696 POTASSIUM PERCHLORATE [K+].[O-][Cl+3]([O-])([O-])[O-] "tensor([ 0.3047, 0.0840, -0.2730, -0.3720, -0.3816, -0.5667, -0.3975, -1.1214, -0.3365, 0.9416, -0.0506, 0.3768, 0.7907, 0.9471, 0.0314, 0.2021, -0.4715, 0.5262, 0.2186, -0.2384, 0.1488, 0.2896, 0.4094, 0.4922, 0.5304, -0.0615, -0.0067, -0.3199, 0.6906, -0.0645, 0.0724, -0.2372])" CHEMBL1200698 PENTETATE CALCIUM TRISODIUM YB 169 C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Ca+2].[Yb] "tensor([-0.2143, -0.2574, -0.0322, 0.7001, -0.0892, 0.0774, -0.0924, 0.0940, 0.1947, -0.0785, 0.0959, -0.0956, 0.2895, 0.2167, -0.1738, -0.2875, -0.1597, 0.1511, 0.2247, -0.1827, -0.1607, 0.0873, -0.0727, 0.0239, 0.2195, -0.4216, -0.3194, 0.5511, 0.0581, -0.1847, -1.8032, -0.0457])" CHEMBL1200699 DOXYCYCLINE C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.O "tensor([-0.2755, -0.0274, 0.2359, 0.3105, 0.1557, -0.1805, -0.3766, 0.2565, 0.0069, 0.0619, -0.5488, 0.0888, 0.5881, 0.2261, -0.3521, 0.0372, -0.2470, 0.2254, -0.0524, -0.2286, 0.0045, 0.3181, -0.3562, 0.0882, 0.0280, -0.3162, -0.0951, 0.3218, 0.1088, -0.0618, -2.1283, 0.0548])" CHEMBL1200701 DICLOXACILLIN SODIUM Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12.O.[Na+] "tensor([-0.1726, 0.0190, 0.4006, 0.2375, 0.0417, -0.1012, 0.0397, 0.2806, 0.2481, 0.2636, -0.3947, 0.0437, 0.4624, 0.1505, -0.1958, 0.0025, -0.3088, 0.2392, -0.0595, -0.3601, 0.0247, 0.4635, -0.2801, 0.0758, 0.0718, -0.3859, -0.2652, 0.1970, 0.5432, 0.1231, -2.2558, 0.1573])" CHEMBL1200703 CHLORDIAZEPOXIDE HYDROCHLORIDE CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1.Cl "tensor([-0.2717, 0.0643, 0.2083, 0.0705, 0.0146, -0.0797, -0.2172, 0.5346, 0.1043, -0.1114, -0.6583, -0.0345, 0.7524, 0.1819, -0.3842, -0.1299, -0.3250, 0.2599, -0.3004, -0.3055, -0.3829, 0.6736, -0.2597, 0.0460, 0.0147, -0.5151, -0.1323, 0.6703, 0.3533, -0.5488, -3.3393, 0.1948])" CHEMBL1200705 HYDROXYAMPHETAMINE HYDROBROMIDE Br.CC(N)Cc1ccc(O)cc1 "tensor([-0.2312, 0.1744, 0.9914, 0.1140, 0.1372, 0.2831, 0.3264, -0.1017, 0.1592, 0.0998, -0.1239, 0.0711, 0.4421, 0.1603, -0.1157, 0.3048, -0.2486, 0.4088, -0.1341, -0.0832, 0.3194, 0.3852, -0.1401, -0.1421, 0.0389, -0.2328, -0.0887, -0.3374, 0.3954, 0.3055, -1.6982, 0.0973])" CHEMBL1200706 ALUMINUM HYDROXIDE [Al+3].[OH-].[OH-].[OH-] "tensor([-4.2128, -0.3861, -5.9909, 2.8425, -1.3931, -3.0547, -3.6187, 1.4214, -5.9497, 4.7186, -4.3887, 5.4919, 5.2141, 0.1073, -1.9386, 2.7450, -8.5202, -2.5825, -0.1209, -0.5562, 0.8077, 2.4167, 4.4129, -0.7276, 7.7788, -0.5167, -4.6123, 3.4858, 2.3075, 0.1552, 4.2954, -6.1781])" CHEMBL1200707 BENZQUINAMIDE HYDROCHLORIDE CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O.Cl "tensor([-0.0871, 0.2124, 0.2951, 0.4056, 0.0182, -0.0713, -0.1348, 0.2030, 0.1311, 0.3509, -0.2238, 0.0426, 0.4703, 0.2437, -0.2072, 0.0482, -0.3902, 0.1981, -0.0811, -0.2816, 0.0818, 0.5878, -0.1156, 0.0845, 0.2956, -0.2803, -0.2135, 0.4518, 0.0739, 0.1124, -2.5586, 0.1401])" CHEMBL1200709 CROTAMITON C/C=C/C(=O)N(CC)c1ccccc1C "tensor([-0.1465, 0.2114, 0.2279, 0.4102, -0.0956, -0.1688, -0.2487, 0.7048, 0.2592, 0.2804, -0.8191, -0.0082, 1.1380, 0.4580, -0.4443, -0.0975, -0.4513, 0.4032, -0.1517, -0.4534, -0.5999, 1.0091, -0.3340, 0.1258, -0.1155, -0.7150, -0.1851, 1.1417, 0.6586, -0.6483, -4.9737, 0.3104])" CHEMBL1200710 CLOMIPRAMINE HYDROCHLORIDE CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21.Cl "tensor([-0.0716, 0.0852, 0.1207, 0.4491, 0.1054, -0.0167, -0.2733, 0.4953, 0.1879, 0.2007, -0.5795, 0.0072, 0.5508, 0.1127, -0.2451, -0.1861, -0.3485, 0.3361, -0.0451, -0.3431, -0.5408, 0.6255, -0.3117, 0.0488, 0.0113, -0.4542, -0.1202, 0.5178, 0.1511, -0.4408, -3.2347, 0.1047])" CHEMBL1200711 OMEGA-3-ACID ETHYL ESTERS CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC "tensor([-0.0120, 0.1980, -0.3207, -0.0879, -0.1470, 0.1676, 0.1249, 0.2155, -0.1367, 0.4822, 0.0055, 0.5514, -0.1488, 0.1455, -0.2253, 0.0320, 0.1020, -0.0487, -0.2346, -0.2061, -0.1678, 0.0901, 0.1918, 0.1279, 0.1047, -0.1306, -0.0418, 0.1550, 0.0888, 0.2334, -1.9384, 0.1362])" CHEMBL1200712 EVANS BLUE Cc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O.[Na+].[Na+].[Na+].[Na+] "tensor([-0.0136, -0.1754, 0.3269, -0.0433, 0.2144, -0.0995, 0.0598, 0.0347, 0.1682, 0.2101, -0.3578, -0.0380, 0.3059, 0.2402, -0.2717, -0.1910, -0.1275, 0.1857, 0.0183, -0.1853, 0.1885, 0.2712, -0.0619, -0.1721, 0.0513, -0.2358, 0.1270, 0.3203, 0.1041, -0.1247, -1.0475, 0.0934])" CHEMBL1200714 CHLORMEZANONE CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1 "tensor([-0.3135, 0.1737, 0.3343, 0.5697, 0.1077, -0.0217, -0.3626, 0.4087, 0.2302, 0.0206, -0.5807, -0.1963, 0.9449, 0.2734, -0.2813, -0.0681, -0.6009, 0.4780, -0.1421, -0.5860, -0.3602, 1.1667, -0.4522, 0.0654, 0.2469, -0.5510, -0.2690, 0.5726, 0.0370, -0.0356, -4.4155, 0.1153])" CHEMBL1200715 HEXYLCAINE HYDROCHLORIDE CC(CNC1CCCCC1)OC(=O)c1ccccc1.Cl "tensor([-0.1465, 0.1895, 0.0704, 0.4353, 0.0673, -0.2285, -0.5397, 0.5454, 0.2286, 0.2921, -0.4651, 0.0096, 0.6008, 0.1719, -0.3586, 0.0939, -0.4765, 0.3850, -0.2883, -0.6469, -0.3864, 0.6489, -0.1396, 0.1441, 0.3378, -0.4092, -0.5174, 0.6561, 0.2535, -0.1342, -3.7748, 0.1504])" CHEMBL1200718 MAGNESIA, [MILK OF] [Mg+2].[OH-].[OH-] "tensor([-1.3796, 0.1042, -0.3533, -0.6733, -2.2982, -1.1101, -0.4838, 0.5038, -0.9562, -1.0659, -1.6567, 2.9900, 3.1168, 0.8697, 0.1480, 0.5185, -3.6672, 2.9586, 1.2662, 0.0468, -0.1001, 2.0156, 0.5370, 0.5479, 0.9594, -0.1681, -2.1753, 1.3370, 1.4109, -1.3738, -2.1362, -1.0253])" CHEMBL1200721 ESTRAMUSTINE PHOSPHATE SODIUM C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)([O-])[O-].[Na+].[Na+] "tensor([-0.2190, 0.1236, 0.1662, 0.3534, -0.0704, -0.0328, -0.1875, 0.2132, 0.1267, 0.1352, -0.2438, -0.2899, 0.4176, 0.1653, -0.2876, -0.0941, -0.3014, 0.1767, -0.1599, -0.3446, -0.0921, 0.3862, -0.1585, -0.0855, -0.0028, -0.3135, -0.1428, 0.3071, 0.1079, -0.0821, -1.9989, 0.1897])" CHEMBL1200722 PIPECURONIUM BROMIDE CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1.[Br-].[Br-] "tensor([ 0.2426, 0.4104, 0.2153, 0.1582, -0.0126, -0.1303, -0.3123, 0.0883, -0.0459, 0.1268, 0.0629, -0.1142, 0.2159, 0.4621, -0.1485, 0.3321, 0.1305, 0.5635, 0.2541, -0.5733, -0.1596, 0.4191, -0.1239, 0.0599, 0.1294, -0.2412, -0.1477, 0.2911, 0.0782, -0.0664, -1.5270, 0.3223])" CHEMBL1200724 PSEUDOEPHEDRINE HYDROCHLORIDE CN[C@@H](C)[C@@H](O)c1ccccc1.Cl "tensor([-0.2332, 0.1471, 0.1228, 0.6404, 0.0230, -0.5139, -0.7085, 0.7889, 0.3408, -0.0747, -0.6577, 0.3025, 1.0812, 0.3345, -0.6011, -0.1784, -0.7094, 0.3937, -0.5522, -0.8928, -0.7240, 0.9349, -0.3455, -0.1576, 0.0998, -0.7500, -0.4309, 0.9028, 0.6136, -0.1323, -5.7515, 0.0566])" CHEMBL1200725 SERTACONAZOLE NITRATE Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1.O=[N+]([O-])O "tensor([ 0.1147, 0.0387, 0.1600, 0.0081, 0.0318, -0.1321, 0.0122, 0.0643, -0.0388, 0.3035, -0.2477, 0.1760, 0.1072, -0.0860, 0.1533, 0.0243, -0.1089, 0.1178, 0.1335, 0.0687, 0.1895, 0.0164, -0.0431, -0.0781, 0.0389, 0.0801, -0.0895, -0.3130, -0.0068, 0.2388, 0.0694, 0.0674])" CHEMBL1200727 RUBIDIUM CHLORIDE RB 82 [82Rb+].[Cl-] "tensor([-0.3778, 0.0985, -0.4789, -0.7334, -0.4875, -0.2201, 0.2874, -0.0595, -0.5388, 0.5546, -0.0413, 0.1206, -0.1166, 0.5306, 0.2155, 0.5113, -0.1472, 0.4160, -0.6339, 0.3378, 0.6616, 0.7683, -0.2448, -0.4011, 0.8229, 3.4324, 0.1220, -1.2396, -0.0345, -1.0131, -0.5329, -0.1869])" CHEMBL1200728 GUANIDINE HYDROCHLORIDE Cl.N=C(N)N "tensor([-0.2326, 0.3696, 0.3814, 0.1388, 0.1499, -0.1379, -0.7482, 0.3877, 0.3716, -0.3975, -0.2479, 0.1242, 0.5890, 0.4164, -0.5417, 0.3187, -0.6591, 0.6220, -0.0205, -0.0851, -0.3646, 0.7080, -0.0433, 0.0334, 0.5466, -0.1883, -0.3367, 0.4741, 0.5891, -0.5488, -3.5728, -0.0070])" CHEMBL1200729 CHLORAMPHENICOL SODIUM SUCCINATE O=C([O-])CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1.[Na+] "tensor([-4.2991e-02, 9.4083e-02, -2.0321e-01, 4.6454e-02, 7.3472e-03, -8.8306e-02, 1.2550e-02, 3.0533e-02, 2.6947e-02, 1.4808e-01, -1.3260e-01, 9.4057e-02, -1.2229e-01, -1.5041e-03, 4.7928e-03, 2.3972e-02, -9.4218e-02, -7.8454e-02, -7.4436e-02, 4.1548e-02, -5.8435e-02, -4.3156e-02, -2.1860e-01, 1.0689e-02, -1.8444e-04, 3.0538e-01, 1.2386e-01, 4.1497e-02, 4.2367e-02, 4.5734e-02, 1.0260e-01, 1.1359e-01])" CHEMBL1200731 POTASSIUM CHLORIDE [Cl-].[K+] "tensor([-1.1667, 1.2830, -1.0460, -0.1478, -0.7883, -0.4383, -2.8073, -0.1693, -2.5755, 2.4181, -1.5903, 0.6847, 1.9302, 1.3768, 1.2641, -1.0949, -0.7468, -0.1451, 0.2257, 1.3218, 0.1176, -0.3337, 0.8821, -2.3282, 1.8031, 0.1277, -0.5142, -2.4486, 1.5033, -0.9420, 0.9095, 0.5444])" CHEMBL1200732 AMCINONIDE CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C "tensor([-0.2323, 0.0324, 0.0129, 0.4251, 0.0825, -0.1604, -0.2047, 0.1448, 0.1064, 0.0602, -0.1519, -0.1400, 0.3359, 0.2784, -0.3738, -0.0712, -0.2940, 0.0204, -0.1670, -0.2893, -0.1514, 0.3622, 0.0189, 0.0169, 0.1283, -0.2090, -0.2571, 0.3336, 0.2059, -0.1258, -1.9411, 0.0035])" CHEMBL1200733 DESFLURANE FC(F)OC(F)C(F)(F)F "tensor([ 0.0483, 0.2212, -0.3265, -0.1237, -0.2631, -0.2867, -0.0952, -0.0425, -0.2856, 0.6421, -0.3423, 0.0581, 0.1540, 0.2345, 0.1896, -0.1131, -0.0508, 0.3068, 0.2028, -0.0424, -0.0348, -0.0394, 0.0821, -0.1286, 0.1797, 0.5468, 0.0919, -0.1912, -0.0782, 0.1743, -0.1049, 0.0873])" CHEMBL1200734 FOSAMPRENAVIR CALCIUM CC(C)CN(C[C@@H](OP(=O)([O-])[O-])[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1.[Ca+2] "tensor([-0.0502, 0.0663, 0.1737, 0.3039, -0.0119, -0.0693, -0.1100, 0.2687, 0.1239, 0.2375, -0.2316, 0.1043, 0.3692, 0.0376, -0.2531, 0.0482, -0.2533, 0.1487, -0.0223, -0.2607, -0.0375, 0.4903, -0.2328, 0.0713, 0.1912, -0.2940, -0.2029, 0.1826, 0.1553, 0.0583, -1.7453, 0.0631])" CHEMBL1200735 MOXIFLOXACIN HYDROCHLORIDE COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl "tensor([-0.2205, 0.1290, -0.0128, 0.4893, 0.2152, -0.0814, -0.4237, 0.4529, 0.1461, 0.0938, -0.5353, -0.0319, 0.4247, 0.0663, -0.1963, 0.0437, -0.2253, 0.3697, -0.0979, -0.4355, -0.0960, 0.3493, -0.4865, 0.1805, 0.1178, -0.1213, -0.1827, 0.4671, 0.0964, -0.2183, -2.4096, 0.2028])" CHEMBL1200736 MAGNESIUM CARBONATE O=C([O-])[O-].[Mg+2] "tensor([-0.1293, 0.0593, -0.0606, -0.3164, -0.2216, -0.0666, -0.2506, -0.2966, -0.1464, -0.0186, -0.1311, -0.3301, -0.1724, -0.1016, 0.1217, 0.2469, 0.1091, -0.2903, 0.0395, -0.0286, 0.0883, 0.4179, -0.2837, -0.1605, -0.0684, 1.1526, 0.3544, -0.8058, 0.0549, -0.3453, -0.3633, 0.0271])" CHEMBL1200737 COLFOSCERIL PALMITATE CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC "tensor([-0.1585, -0.2041, -0.1364, 0.3926, -0.1944, 0.0826, -0.0687, 0.0928, 0.0756, 0.2459, -0.0122, -0.2531, 0.1818, -0.1662, -0.2044, 0.2492, -0.1903, 0.0840, -0.0075, -0.4980, -0.1179, 0.0911, 0.0510, 0.1974, 0.0912, -0.2837, -0.4299, 0.2246, -0.1481, -0.1303, -1.5194, 0.0514])" CHEMBL1200743 IOXAGLATE SODIUM CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)[O-])c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I.[Na+] "tensor([ 0.0097, 0.0348, -0.2443, 0.2639, 0.1944, -0.1242, -0.0891, 0.3171, 0.2298, 0.0145, -0.3342, -0.1743, 0.3552, 0.2774, -0.2634, -0.0700, -0.2127, 0.2308, 0.0230, -0.1891, 0.0705, 0.3316, 0.0517, 0.1035, 0.0357, -0.1304, -0.1750, 0.3609, 0.1493, -0.2434, -1.5834, -0.0332])" CHEMBL1200744 SODIUM FLUORIDE F 18 [18F-].[Na+] "tensor([-0.9989, 1.1548, -0.8608, 0.0334, -0.6490, -0.4202, -2.4398, -0.1591, -2.1983, 1.9496, -1.3334, 0.5577, 1.6454, 1.1985, 1.0252, -0.9638, -0.6511, -0.1856, 0.1458, 1.1593, 0.1037, -0.3068, 0.6634, -1.9420, 1.5659, 0.0901, -0.3804, -1.9619, 1.4533, -0.8861, 0.9441, 0.4873])" CHEMBL1200745 OXPRENOLOL HYDROCHLORIDE C=CCOc1ccccc1OCC(O)CNC(C)C.Cl "tensor([ 0.0037, 0.2485, 0.1748, 0.1141, 0.0768, 0.1193, 0.0187, 0.2511, 0.3274, 0.0377, -0.1855, 0.1280, 0.4336, 0.2319, -0.2872, -0.1400, -0.1508, 0.4085, -0.0905, -0.4502, -0.6301, 0.3290, -0.1605, 0.0709, 0.0966, -0.5105, -0.2785, 0.3848, 0.2198, -0.5667, -2.1818, -0.0720])" CHEMBL1200747 AMMONIUM LACTATE CC(O)C(=O)O.N "tensor([-4.9394e-01, 1.4023e-01, 1.0322e-01, 1.4675e+00, -4.9641e-01, -5.0775e-01, -1.0767e+00, 1.4345e+00, 6.6925e-01, 4.3443e-01, -1.4474e+00, -4.9294e-03, 2.2039e+00, 6.4842e-01, -1.2473e+00, -1.9234e-02, -1.1839e+00, 1.0584e+00, -2.9551e-01, -1.1881e+00, -8.9992e-01, 2.3152e+00, -4.4670e-01, 2.2008e-01, 1.1416e-01, -1.3286e+00, -7.8734e-01, 2.2459e+00, 1.0683e+00, -2.9413e-01, -1.0917e+01, 4.8844e-01])" CHEMBL1200748 CARBIDOPA C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O.O "tensor([-0.3388, 0.0637, 0.8012, 0.4470, 0.2360, -0.0975, -0.1808, 0.4700, 0.2881, 0.4583, -0.5692, -0.2420, 0.9737, 0.3144, -0.7236, -0.0313, -0.8185, 0.5886, -0.2325, -0.6864, -0.0390, 1.0922, -0.1967, -0.2594, -0.1146, -0.2687, -0.2281, 0.5616, 0.5778, 0.1583, -4.3382, 0.1637])" CHEMBL1200749 LEVOBUPIVACAINE HYDROCHLORIDE CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.Cl "tensor([-0.0571, 0.1102, 0.0191, 0.3370, -0.0752, -0.0357, -0.3434, 0.5258, 0.1058, 0.3872, -0.4250, -0.0435, 0.7194, 0.1604, -0.2995, 0.2870, -0.2901, 0.2196, -0.0084, -0.4678, -0.1790, 0.6820, 0.0992, 0.1851, -0.0777, -0.4181, -0.1167, 0.6570, 0.3507, -0.3185, -3.5234, 0.1221])" CHEMBL1200750 PROMETHAZINE HYDROCHLORIDE CC(CN1c2ccccc2Sc2ccccc21)N(C)C.Cl "tensor([ 0.2181, 0.1718, 0.3776, 0.0566, -0.0349, -0.0734, -0.0648, 0.5099, 0.1862, 0.3473, -0.5407, 0.1461, 0.8178, 0.3086, -0.4093, -0.0927, -0.4586, 0.2677, 0.1228, -0.2578, -0.6971, 0.6651, -0.0400, 0.0746, -0.1423, -0.5017, -0.0713, 0.7740, 0.4380, -0.9180, -3.5241, 0.1823])" CHEMBL1200751 MERCAPTOPURINE O.Sc1ncnc2nc[nH]c12 "tensor([ 0.2908, 0.1509, 0.2357, 0.2954, 0.3214, 0.1138, -0.0496, 0.6253, 0.3044, -0.1230, -0.4469, 0.1367, 0.3428, -0.2285, -0.3392, -0.0102, -0.5348, 0.3366, 0.0085, -0.0959, -1.0770, 0.5496, -0.3142, -0.0093, -0.4125, -0.3478, -0.0380, 0.3696, 0.6328, -0.4658, -4.0260, 0.6422])" CHEMBL1200755 CERULETIDE DIETHYLAMINE CCNCC.CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O "tensor([ 0.0120, 0.0501, 0.2493, 0.0902, -0.0441, -0.0079, 0.0936, 0.0753, 0.0374, 0.1030, -0.0677, 0.1021, 0.0935, 0.0825, -0.0973, 0.0184, -0.1141, -0.0678, -0.0735, 0.0310, 0.1216, 0.0905, 0.0663, 0.0207, -0.0111, 0.0582, -0.0639, -0.0095, 0.0087, 0.1640, -0.8181, -0.0164])" CHEMBL1200756 PYRIDOXINE HYDROCHLORIDE Cc1ncc(CO)c(CO)c1O.Cl "tensor([-0.4602, 0.4227, 1.1751, 1.0253, -0.0215, -0.2214, 0.0449, 0.6955, 0.4712, 0.5542, -0.7872, 0.0519, 1.1668, 0.0535, -0.7495, -0.2014, -0.9809, 0.7384, -0.3966, -0.5813, 0.3944, 1.4039, -0.5564, -0.2115, 0.4076, -0.9911, -0.8463, 0.4419, 0.6457, 0.2159, -5.7562, 0.3556])" CHEMBL1200757 PANCURONIUM BROMIDE CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1.[Br-].[Br-] "tensor([ 0.1802, 0.3627, 0.2310, 0.1019, -0.0618, -0.1391, -0.2757, 0.1190, -0.0037, 0.1425, -0.0199, -0.1922, 0.2384, 0.4693, -0.1509, 0.3601, 0.1324, 0.5775, 0.1085, -0.6093, -0.1403, 0.3316, -0.1161, 0.0640, 0.0674, -0.2654, -0.1922, 0.2936, 0.1055, -0.0879, -1.6183, 0.3595])" CHEMBL1200758 AMPICILLIN SODIUM CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] "tensor([-0.1450, -0.0087, 0.1843, 0.3106, 0.0642, -0.0924, -0.1036, 0.3269, 0.2136, 0.2762, -0.5843, -0.0135, 0.7217, 0.1284, -0.2645, -0.0516, -0.3600, 0.1515, -0.1545, -0.2158, -0.2644, 0.4573, -0.2265, -0.0035, -0.0381, -0.5123, -0.2261, 0.5877, 0.4532, -0.1526, -2.9056, 0.1902])" CHEMBL1200759 ANAGRELIDE HYDROCHLORIDE Cl.O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1 "tensor([-0.1257, 0.1608, 0.5102, 0.2945, 0.1945, -0.1101, 0.1857, -0.0034, 0.1308, 0.0614, -0.0907, 0.0417, 0.3137, 0.2141, -0.1414, -0.0622, -0.4844, 0.2349, 0.0524, 0.1028, 0.3456, 0.4691, -0.0762, 0.0348, 0.2681, -0.1249, -0.1553, -0.0608, 0.0950, 0.1802, -0.8970, 0.0282])" CHEMBL1200760 BALSALAZIDE DISODIUM O=C([O-])CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)[O-])c2)cc1.[Na+].[Na+] "tensor([ 0.0129, -0.0779, 0.0335, -0.0850, 0.1922, -0.0581, 0.0063, 0.0856, -0.0966, 0.0775, -0.2282, 0.0775, -0.0087, -0.0531, -0.0488, 0.0387, -0.1320, -0.0059, 0.0113, 0.1076, -0.0183, 0.0459, -0.0581, -0.0161, 0.0887, 0.3372, 0.1683, -0.0290, -0.0842, -0.3287, 0.0916, 0.0249])" CHEMBL1200761 CHLOROTRIANISENE COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 "tensor([-0.2053, -0.2031, 0.2481, -0.0397, 0.2289, 0.0512, -0.2104, 0.3836, -0.0722, -0.0656, -0.6668, -0.0268, 0.6703, 0.2048, -0.3191, -0.0874, -0.2382, 0.3593, -0.0973, -0.2914, -0.4044, 0.6470, -0.2451, -0.0953, 0.1329, -0.4520, 0.1206, 0.5471, 0.2039, -0.2733, -2.6761, 0.1872])" CHEMBL1200762 BETAMETHASONE SODIUM PHOSPHATE C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+] "tensor([-0.1336, 0.0495, 0.0661, 0.3277, -0.0125, -0.2483, -0.3905, 0.3162, -0.0028, 0.0052, -0.1737, -0.0196, 0.3921, 0.1590, -0.4824, -0.0555, -0.2802, 0.0384, -0.0766, -0.4191, -0.1749, 0.3892, -0.1020, -0.0175, 0.0950, -0.2850, -0.1969, 0.1922, 0.2685, -0.1204, -2.0740, -0.0043])" CHEMBL1200763 IODOHIPPURATE SODIUM I 131 O=C([O-])CNC(=O)c1ccccc1[131I].[Na+] "tensor([ 5.9111e-02, 1.1075e-01, -1.1233e-01, -3.1832e-01, -4.8792e-02, 1.3168e-02, -1.2784e-01, -2.9208e-02, 1.0980e-01, -1.0606e-01, -9.7658e-02, -1.0298e-01, 5.1937e-02, 1.1702e-01, -1.2226e-02, 5.9616e-02, 3.7873e-03, -1.6648e-01, -2.0196e-01, 2.0640e-01, 5.4739e-02, 5.2531e-02, -1.0196e-01, -5.9473e-02, 1.1102e-01, 4.9177e-01, 7.1464e-02, -1.9817e-01, 6.8398e-05, -8.8196e-02, -4.4074e-02, 2.4350e-03])" CHEMBL1200764 METHACHOLINE CHLORIDE CC(=O)OC(C)C[N+](C)(C)C.[Cl-] "tensor([ 0.1421, 0.8993, 0.6082, 0.7880, 0.0656, -0.0577, -1.0968, 0.4310, 0.1266, 0.6593, -0.6695, -0.0631, 1.2582, 0.8400, -0.2654, 0.4192, -0.3624, 1.2352, 0.1596, -1.2990, -0.7278, 1.1626, -0.0466, -0.2118, 0.0974, -0.7881, -0.5590, 1.0708, 0.4342, -0.2884, -6.1311, 0.2084])" CHEMBL1200768 CEFTAZIDIME SODIUM CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-].[Na+] "tensor([-0.0675, 0.0939, -0.0300, 0.2447, 0.1441, -0.0985, -0.3344, 0.2665, 0.0621, 0.1248, -0.4632, 0.0183, 0.4074, 0.1205, -0.1633, 0.0191, -0.2739, 0.1846, 0.0688, -0.3138, -0.2236, 0.3166, -0.2554, 0.1398, 0.1390, -0.0886, -0.1530, 0.4098, 0.0800, -0.0133, -1.8671, 0.0986])" CHEMBL1200769 TRIPELENNAMINE CITRATE CN(C)CCN(Cc1ccccc1)c1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O "tensor([-0.0734, 0.0344, 0.3893, 0.3871, 0.0372, -0.0381, 0.0163, 0.2789, 0.2430, 0.1570, -0.3695, -0.0265, 0.5211, 0.2290, -0.1329, -0.1923, -0.3264, 0.1672, 0.0517, -0.1129, -0.2423, 0.4991, -0.2997, 0.0292, -0.1066, -0.3219, -0.1674, 0.3314, 0.1261, -0.1746, -2.2719, 0.0024])" CHEMBL1200770 IOCETAMIC ACID CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I "tensor([-0.1504, -0.0234, -0.0356, 0.3242, 0.1717, 0.0105, -0.0396, 0.4765, 0.2249, 0.3200, -0.6179, -0.0363, 0.7440, 0.4347, -0.4245, -0.2498, -0.4347, 0.4135, -0.0451, -0.4440, -0.3177, 0.7758, -0.2163, -0.0613, 0.0561, -0.4935, -0.1071, 0.9195, 0.3449, -0.4780, -3.6986, 0.2381])" CHEMBL1200771 TRIDIHEXETHYL CHLORIDE CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1.[Cl-] "tensor([ 3.8054e-02, 7.4270e-02, 8.3520e-02, 4.0501e-01, -1.2987e-01, -6.5742e-02, -4.4798e-01, 3.4662e-01, -3.4777e-02, 3.0474e-01, -2.6345e-01, 1.4853e-02, 7.1152e-01, 2.2126e-01, -1.7647e-01, 1.7650e-01, -2.9122e-02, 3.0853e-01, -5.5296e-04, -4.3618e-01, -2.1239e-01, 4.3036e-01, 7.5691e-02, 9.2765e-02, 2.5104e-02, -5.9611e-01, -3.7338e-01, 5.9104e-01, 2.7493e-02, -7.3551e-02, -3.2584e+00, 1.4746e-01])" CHEMBL1200772 WARFARIN POTASSIUM CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O.[K+] "tensor([-0.1041, 0.0700, 0.1277, 0.2374, -0.0744, -0.0333, -0.2378, 0.3730, 0.3238, 0.0487, -0.6767, 0.0584, 0.7580, 0.3046, -0.2743, -0.1702, -0.2511, 0.1633, -0.1389, -0.1878, -0.2042, 0.6113, -0.3868, 0.0148, 0.0109, -0.5492, -0.2141, 0.4474, 0.3851, 0.0542, -3.0655, 0.2202])" CHEMBL1200773 TOCAINIDE HYDROCHLORIDE Cc1cccc(C)c1NC(=O)C(C)N.Cl "tensor([-3.7487e-01, 2.0887e-01, 1.1662e+00, 5.5729e-01, 8.8830e-02, -2.8976e-01, -1.2048e-01, 4.3856e-01, 6.0853e-01, 3.3948e-01, -7.4647e-01, -1.3365e-02, 1.1360e+00, 2.3203e-01, -5.9029e-01, 8.2067e-04, -8.0517e-01, 5.4504e-01, -2.5069e-01, -5.3255e-01, 3.3319e-01, 1.2483e+00, -5.1526e-01, -1.6673e-01, 2.6717e-01, -7.4881e-01, -6.8489e-01, 4.1285e-01, 4.5825e-01, 2.8238e-01, -5.0043e+00, 2.1360e-01])" CHEMBL1200774 FLUPREDNISOLONE C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO "tensor([-0.3720, 0.0261, 0.0258, 0.4093, 0.1628, -0.2659, -0.2513, 0.3763, 0.0310, 0.0794, -0.4752, -0.0027, 0.4911, 0.1049, -0.5180, -0.1265, -0.3172, 0.3024, -0.1356, -0.3849, -0.2929, 0.6648, -0.0595, -0.0038, -0.0179, -0.2454, -0.1182, 0.3952, 0.2712, -0.0329, -2.6105, 0.1620])" CHEMBL1200775 LEUPROLIDE ACETATE CC(=O)O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1 "tensor([ 0.0142, 0.1349, 0.3213, 0.0895, 0.0324, -0.0368, 0.0157, 0.1289, 0.1067, 0.1522, -0.1367, 0.0134, 0.0940, 0.0257, -0.0518, 0.0189, -0.3307, 0.0546, -0.1522, -0.0196, 0.0633, 0.2214, 0.0133, 0.0081, 0.1772, -0.0534, -0.2413, -0.0176, -0.0195, 0.1148, -0.7356, -0.0044])" CHEMBL1200776 CINACALCET HYDROCHLORIDE C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cl "tensor([-0.2275, 0.0475, 0.4013, 0.3540, 0.1200, -0.2785, -0.1538, 0.4434, 0.1025, 0.2569, -0.5820, 0.1973, 0.5298, 0.1600, -0.3865, -0.0467, -0.3886, 0.4727, -0.2131, -0.4208, -0.1883, 0.6313, -0.3061, -0.0227, -0.0134, -0.2656, -0.1028, 0.2508, 0.4032, 0.2905, -2.6796, 0.1486])" CHEMBL1200778 DEXRAZOXANE HYDROCHLORIDE C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1.Cl "tensor([-0.2343, 0.2254, -0.0506, 0.6970, -0.0545, -0.1277, -0.4196, 0.4781, 0.2176, 0.2127, -0.3522, -0.1259, 0.7105, 0.4098, -0.4121, -0.1147, -0.5156, 0.5258, -0.0706, -0.4779, -0.3428, 0.7818, -0.2505, -0.1486, -0.0220, -0.1514, -0.1747, 0.8989, 0.3117, -0.1204, -3.6476, 0.1235])" CHEMBL1200779 TROVAFLOXACIN MESYLATE CS(=O)(=O)O.N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@H]12 "tensor([-1.0357e-01, 1.5598e-01, 1.0628e-01, 3.0182e-01, 2.8354e-01, 1.4625e-02, -1.9745e-01, 3.2097e-01, -1.9214e-02, 1.5247e-03, -4.5607e-01, -1.1099e-01, 4.1394e-01, 2.3333e-02, -1.3157e-01, -1.5230e-02, -1.1702e-01, 2.3912e-01, 9.2751e-02, -1.5702e-01, -3.0774e-01, 5.4801e-01, -2.2170e-01, -6.3159e-03, -4.4807e-02, -2.2569e-01, 3.9158e-02, 3.3393e-01, 1.2646e-01, -3.9333e-01, -2.0536e+00, 1.0569e-01])" CHEMBL1200781 CITALOPRAM HYDROBROMIDE Br.CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 "tensor([-0.3955, -0.1102, 0.3743, 0.0585, 0.1983, 0.3131, 0.2403, -0.0229, -0.0414, -0.0935, -0.0539, -0.0964, 0.1934, 0.0698, -0.0646, -0.0280, -0.0971, 0.2326, -0.0485, -0.0707, 0.1068, 0.2021, -0.1808, -0.1064, 0.0116, -0.1127, 0.0536, -0.2283, 0.1671, 0.1683, -0.7196, 0.0340])" CHEMBL1200782 DEXTROAMPHETAMINE ADIPATE C[C@H](N)Cc1ccccc1.O=C(O)CCCCC(=O)O "tensor([-0.2178, 0.1036, 0.0210, 0.5674, -0.0585, -0.2250, -0.4918, 0.5019, 0.2379, 0.2181, -0.5690, -0.0695, 0.6283, 0.2307, -0.3192, -0.0936, -0.5698, 0.3303, -0.2296, -0.5265, -0.4783, 0.6563, -0.0411, -0.1362, 0.0853, -0.3750, -0.4018, 0.6793, 0.2986, -0.1069, -3.7244, 0.2136])" CHEMBL1200787 PHENOXYBENZAMINE HYDROCHLORIDE CC(COc1ccccc1)N(CCCl)Cc1ccccc1.Cl "tensor([ 3.8514e-02, 8.8207e-02, 1.6764e-01, 3.9886e-01, 1.9196e-03, -1.7934e-01, -2.3132e-01, 5.1955e-01, 1.4227e-01, 3.3329e-01, -3.8906e-01, 1.0636e-01, 6.6382e-01, 2.5980e-01, -2.5713e-01, -1.2611e-01, -4.0225e-01, 2.8471e-01, -1.7052e-04, -3.6095e-01, -5.9759e-01, 6.4060e-01, -8.6032e-02, 1.2136e-02, 4.4284e-02, -5.3452e-01, -2.5058e-01, 7.2631e-01, 3.0441e-01, -3.9331e-01, -3.3795e+00, 1.6298e-01])" CHEMBL1200789 TRICLOFOS SODIUM O=P([O-])(O)OCC(Cl)(Cl)Cl.[Na+] "tensor([-0.2987, -0.0251, -0.1895, 0.1067, -0.0864, 0.1672, 0.1301, 0.0308, 0.0304, 0.1727, 0.0066, -0.1271, 0.0197, 0.0996, 0.1132, -0.0750, 0.2628, -0.1082, 0.0309, 0.0800, 0.0196, -0.1448, -0.1365, -0.1644, 0.0171, 0.6591, 0.1051, -0.1200, -0.0191, -0.0891, -0.1049, 0.0348])" CHEMBL1200790 METHYPRYLON CCC1(CC)C(=O)NCC(C)C1=O "tensor([-2.3899e-01, 1.5864e-01, 5.1976e-03, 8.4144e-01, -2.4735e-01, -2.0675e-01, -4.9557e-01, 7.1156e-01, 2.2772e-01, 3.6991e-01, -8.3413e-01, 2.0546e-01, 1.1872e+00, 4.3474e-01, -5.4479e-01, 9.9024e-03, -2.8253e-01, 4.0831e-01, -1.9086e-01, -5.4477e-01, -3.6701e-01, 9.7308e-01, -6.2705e-02, 2.6258e-01, -3.5964e-02, -6.5797e-01, -3.7372e-01, 1.3068e+00, 2.9286e-01, -1.1461e-02, -6.1318e+00, 3.0188e-01])" CHEMBL1200791 OXYMETAZOLINE HYDROCHLORIDE Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1.Cl "tensor([-0.4835, 0.1466, 0.6052, 0.7688, 0.0976, -0.0957, 0.0914, 0.4206, 0.3481, 0.3012, -0.5597, -0.0682, 0.8328, 0.1710, -0.4093, -0.0879, -0.6261, 0.4416, -0.1186, -0.3979, 0.3686, 0.9079, -0.3091, -0.0865, 0.2524, -0.5729, -0.6097, 0.3199, 0.3594, 0.1326, -3.6839, 0.2075])" CHEMBL1200794 OXYMORPHONE HYDROCHLORIDE CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl "tensor([-0.3424, -0.0091, -0.0832, 0.4199, 0.1280, -0.0162, -0.3038, 0.5076, 0.2212, 0.1605, -0.5249, -0.1611, 0.6956, 0.1206, -0.3816, -0.1862, -0.3681, 0.2918, -0.1838, -0.4642, -0.2960, 0.5753, -0.1601, 0.0236, 0.0674, -0.4606, -0.0992, 0.5365, 0.1930, -0.0891, -3.2087, 0.1391])" CHEMBL1200795 CLEMASTINE FUMARATE CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O "tensor([-0.0502, -0.0167, -0.0825, 0.2369, 0.1141, -0.0802, -0.2759, 0.3250, 0.1317, 0.1323, -0.4986, -0.0174, 0.4007, 0.1372, -0.2281, -0.0866, -0.2501, 0.3318, -0.0533, -0.3478, -0.3024, 0.4839, -0.2792, 0.1127, 0.1211, -0.2606, -0.1712, 0.3161, 0.1283, -0.0150, -2.2823, 0.0739])" CHEMBL1200796 CYCLOPHOSPHAMIDE O.O=P1(N(CCCl)CCCl)NCCCO1 "tensor([-0.2558, -0.0779, -0.0630, 0.5774, 0.0251, -0.0085, -0.0920, 0.2828, 0.4802, -0.1618, 0.1079, -0.2106, 0.3499, 0.0321, -0.4528, -0.1473, -0.3030, 0.3935, -0.1782, -0.5802, -0.3562, 0.2622, 0.0130, 0.0501, -0.1915, -0.0518, -0.2096, 0.3562, -0.0565, -0.0804, -2.9013, 0.2165])" CHEMBL1200797 TECHNETIUM TC 99M SUCCIMER C(C(C(=O)O)S)(C(=O)O)S.[Tc] "tensor([-0.2182, 0.1914, 0.0089, 0.3396, 0.1299, -0.2078, -0.3484, 0.2030, 0.1419, -0.4318, -0.2989, 0.5561, 0.3977, 0.4513, -0.3698, -0.0048, -0.4732, 0.6920, 0.2466, 0.0852, -0.2742, 0.2766, -0.3597, 0.0154, 0.3340, -0.0977, -0.0273, 0.5294, 0.7691, -0.2316, -2.8511, 0.1073])" CHEMBL1200798 TRAZODONE HYDROCHLORIDE Cl.O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12 "tensor([ 0.1294, -0.0357, 0.2529, -0.1248, 0.1611, -0.0748, 0.1565, 0.0659, -0.1117, 0.0435, -0.0092, 0.0640, 0.1727, 0.1151, -0.1715, -0.0103, -0.1678, 0.1264, 0.3043, -0.1001, -0.3584, 0.1697, 0.0582, 0.1054, -0.0618, -0.0578, 0.0327, 0.1984, -0.0170, -0.5783, -0.5189, -0.0543])" CHEMBL1200799 TRAVOPROST CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1 "tensor([-0.0060, 0.1657, 0.0728, 0.2027, -0.0809, -0.1221, -0.0975, 0.3139, -0.0863, 0.0165, -0.3318, -0.0202, 0.2780, 0.1825, -0.3357, -0.0312, -0.2586, 0.2586, -0.0145, -0.2394, -0.3329, 0.6250, -0.0655, 0.1170, 0.0125, -0.3453, -0.1971, 0.3799, 0.1033, -0.3101, -2.0251, 0.1400])" CHEMBL1200800 CALCIUM ACETATE CC(=O)[O-].CC(=O)[O-].[Ca+2] "tensor([-0.1611, 0.1452, 0.2100, 0.9041, -0.1135, 0.1253, -1.2950, 0.6180, 0.6013, 0.5339, -0.5791, -0.2142, 1.8870, 0.7240, -0.7298, -0.3183, -0.7787, 0.9474, -0.1915, -0.8659, -0.8359, 1.5265, -0.6729, -0.0983, 0.0817, -1.0063, -0.5488, 1.2521, 0.8617, -0.2917, -8.3866, 0.4790])" CHEMBL1200802 TALBUTAL C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O "tensor([-0.2544, 0.0983, 0.1916, 0.3931, 0.1070, -0.0034, -0.4059, 0.4505, 0.3785, 0.0081, -0.5694, 0.1187, 0.4761, 0.2405, -0.3236, -0.1019, -0.3510, 0.3836, -0.1117, -0.2776, -0.4527, 0.4126, -0.1841, 0.0310, 0.3820, -0.4679, -0.4749, 0.5669, 0.2180, -0.2165, -2.7853, -0.0162])" CHEMBL1200803 SOLIFENACIN SUCCINATE O=C(O)CCC(=O)O.O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1 "tensor([-0.1278, 0.0646, 0.3085, 0.0912, -0.0567, 0.0784, 0.3072, 0.0009, 0.1122, 0.1893, 0.0492, -0.0544, -0.0149, 0.0689, 0.0594, 0.0164, -0.0660, -0.1188, -0.0404, 0.0745, 0.1768, 0.0271, -0.1502, -0.0348, 0.0424, 0.0650, -0.0937, -0.2347, 0.0979, 0.1411, 0.0771, -0.0425])" CHEMBL1200804 DICLOFENAC POTASSIUM O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[K+] "tensor([ 0.1310, 0.2274, 0.5171, -0.0622, 0.0431, -0.0502, 0.4002, -0.0226, 0.1338, 0.1163, -0.2310, -0.0106, 0.1010, 0.0762, 0.0787, 0.0239, 0.0227, -0.1642, -0.0379, 0.2222, 0.1889, 0.1704, -0.1070, -0.0606, -0.2026, 0.1515, 0.1415, -0.3484, 0.1354, -0.0626, 0.0353, -0.0033])" CHEMBL1200805 DILTIAZEM MALATE COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.O=C(O)CC(O)C(=O)O "tensor([ 0.0207, 0.1480, 0.0368, 0.2255, 0.1042, -0.1325, -0.2051, 0.2299, 0.1211, 0.2190, -0.3149, -0.0304, 0.2987, 0.3447, -0.1892, -0.1485, -0.4455, 0.2034, 0.0092, -0.1413, -0.4341, 0.4789, -0.2539, 0.0893, 0.1690, -0.1350, 0.0684, 0.4188, 0.0079, -0.3008, -1.8607, -0.0430])" CHEMBL1200806 NAPROXEN SODIUM COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1.[Na+] "tensor([-0.4549, 0.2063, 0.3490, 0.5624, 0.0858, -0.0947, -0.4268, 0.5327, 0.1908, 0.0674, -0.8302, -0.0548, 0.8789, 0.0737, -0.3419, -0.2094, -0.6497, 0.3524, -0.3513, -0.3743, -0.3304, 1.0516, -0.3916, -0.0050, 0.1627, -0.6003, -0.1099, 0.5057, 0.2412, -0.0166, -4.1043, 0.1954])" CHEMBL1200807 NORELGESTROMIN C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC "tensor([-0.0501, 0.0029, -0.0027, 0.2294, 0.0473, -0.0238, -0.0992, 0.1723, -0.0833, -0.0925, -0.2452, 0.0662, 0.0756, -0.0942, -0.1455, -0.0581, -0.0833, 0.1724, -0.0567, 0.0159, -0.1724, 0.1308, -0.0154, 0.0690, -0.0550, -0.1552, -0.1636, 0.0275, 0.0289, -0.0356, -0.5942, 0.1130])" CHEMBL1200809 AZELASTINE HYDROCHLORIDE CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1.Cl "tensor([-0.2367, 0.0747, 0.3164, 0.2240, 0.0217, -0.0247, -0.0495, 0.3060, 0.2133, 0.0392, -0.3728, -0.0376, 0.5235, 0.1730, -0.2452, -0.1052, -0.4079, 0.2817, -0.2564, -0.2990, -0.1523, 0.7245, -0.3063, -0.0087, 0.1273, -0.4536, -0.2335, 0.2098, 0.2331, 0.1220, -2.6206, 0.0731])" CHEMBL1200810 DOXERCALCIFEROL C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C[C@@H](O)C[C@@H]1O "tensor([-9.3345e-02, 1.3247e-01, 1.0696e-01, 3.0677e-01, 1.5891e-01, -1.0356e-01, -2.4161e-01, 1.5535e-01, 1.5945e-01, 4.0805e-02, -3.2116e-01, -4.2789e-02, 1.8973e-01, -1.0795e-03, -1.7823e-01, 7.2012e-02, -1.8658e-01, 2.6842e-01, -4.8197e-02, -2.8355e-01, -2.8498e-01, 2.6970e-01, -1.3890e-03, 6.3625e-02, 3.1791e-02, -2.5637e-01, -2.6984e-01, 1.6059e-01, 1.3814e-01, -3.6704e-02, -1.3531e+00, 2.5472e-01])" CHEMBL1200813 ACEBUTOLOL HYDROCHLORIDE CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1.Cl "tensor([-0.1502, 0.0997, -0.0467, 0.4301, -0.0797, -0.0898, -0.3075, 0.4513, 0.1638, 0.2285, -0.4175, 0.1683, 0.5113, 0.2012, -0.3023, 0.0564, -0.1910, 0.2571, -0.1589, -0.3669, -0.1499, 0.3912, -0.1263, 0.1662, 0.1702, -0.2649, -0.2864, 0.7144, 0.1379, -0.0701, -3.1235, 0.1713])" CHEMBL1200814 ACETAZOLAMIDE SODIUM CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+] "tensor([-0.4682, 0.2147, 0.1321, 0.6057, -0.1372, -0.1928, -0.6595, 0.6562, 0.4121, 0.1903, -0.7035, -0.3241, 1.0339, 0.4892, -0.7415, -0.1076, -0.7133, 0.3306, -0.1257, -0.6429, -0.4127, 1.0676, -0.2895, 0.0966, 0.2093, -0.3624, -0.4901, 1.1633, 0.4476, -0.4130, -5.3224, 0.0719])" CHEMBL1200817 LEVOMETHADYL ACETATE HYDROCHLORIDE CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1.Cl "tensor([-1.1183e-01, 1.5283e-01, -1.1884e-01, 2.5591e-01, -1.0876e-01, -1.4222e-01, -2.7430e-01, 4.1581e-01, 8.0128e-03, 2.2923e-01, -5.2500e-01, 2.1041e-01, 5.3286e-01, 1.5375e-01, -3.5732e-01, -1.8496e-03, -2.6940e-01, 1.7456e-01, -1.8970e-02, -1.5504e-01, -2.9767e-01, 6.9180e-01, -6.9180e-03, 1.8083e-01, 1.5773e-01, -3.5878e-01, -1.2393e-01, 5.1757e-01, 1.9138e-01, 1.1677e-01, -2.8430e+00, 1.1367e-01])" CHEMBL1200819 ARTICAINE HYDROCHLORIDE CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC.Cl "tensor([-0.0618, 0.1346, -0.0190, 0.3405, -0.1496, -0.0951, -0.1554, 0.5460, 0.0817, 0.2354, -0.4982, 0.1871, 0.7741, 0.2133, -0.4695, 0.1765, -0.3505, 0.4010, 0.0253, -0.4539, -0.2904, 0.6476, 0.0910, 0.3282, -0.0585, -0.2988, -0.3098, 0.7796, 0.3103, -0.2696, -3.8996, 0.2286])" CHEMBL1200820 PIPERACILLIN SODIUM CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)[O-])C(C)(C)S[C@H]23)c2ccccc2)C(=O)C1=O.[Na+] "tensor([-0.0608, -0.0149, 0.1337, 0.1180, -0.0859, -0.1039, -0.0904, 0.2472, 0.0878, 0.2097, -0.1115, 0.1178, 0.4000, 0.3010, -0.1716, 0.0325, -0.1488, 0.0586, -0.0310, -0.3802, -0.1719, 0.2940, -0.1577, 0.1842, 0.1921, -0.1892, -0.0643, 0.4521, 0.3633, -0.0173, -2.0540, 0.0963])" CHEMBL1200821 PROPYLIODONE CCCOC(=O)Cn1cc(I)c(=O)c(I)c1 "tensor([-0.1775, 0.1628, -0.0240, 0.6694, -0.1126, -0.1672, -0.5213, 0.5631, 0.1750, 0.2419, -0.6636, 0.1570, 0.9162, 0.3078, -0.4491, 0.1942, -0.3930, 0.4173, -0.1227, -0.5001, -0.1212, 0.8427, -0.2310, 0.4108, 0.2576, -0.3486, -0.4124, 1.0905, 0.0756, -0.1790, -4.9569, 0.3167])" CHEMBL1200822 FLECAINIDE ACETATE CC(=O)O.O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F "tensor([-0.2516, -0.0394, -0.0290, 0.2901, -0.0456, 0.0098, -0.1892, 0.2808, 0.2007, 0.1113, -0.2785, -0.1093, 0.4125, 0.3128, -0.2674, -0.1848, -0.2005, 0.1249, -0.1302, -0.3773, -0.3269, 0.2732, -0.0888, -0.0816, 0.1298, -0.2799, -0.2152, 0.5821, 0.2136, 0.0247, -2.2812, 0.1047])" CHEMBL1200823 IRON SUCROSE C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O.O.O.O.[OH-].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Na+].[Na+].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3] "tensor([ 0.1673, -0.5792, 0.1706, 0.1794, 0.7428, 0.0357, -0.1848, 0.0049, 0.1085, 0.3178, -0.0530, -0.0742, -0.1303, 0.4014, -0.7712, -0.4487, -0.0244, 0.2322, -0.4927, -0.0714, 0.5037, -0.1236, 0.5992, 0.5501, 0.1261, -0.1841, 0.2423, 0.1747, -0.1297, -0.0420, -1.6541, -0.0303])" CHEMBL1200825 METHADONE HYDROCHLORIDE CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.Cl "tensor([-0.0182, 0.0696, -0.0424, 0.2846, -0.0829, -0.0998, -0.3753, 0.4542, 0.0901, 0.2048, -0.5892, 0.2665, 0.6286, 0.2228, -0.2815, -0.0179, -0.2007, 0.2290, -0.0766, -0.1495, -0.2470, 0.5856, -0.0470, 0.1182, 0.1190, -0.4455, -0.2361, 0.6133, 0.2199, 0.0604, -3.2400, 0.2286])" CHEMBL1200826 LITHIUM CARBONATE O=C([O-])[O-].[Li+].[Li+] "tensor([-0.1447, -0.0211, -0.0626, -0.3153, -0.1636, 0.0105, -0.1877, -0.1504, -0.0797, 0.0145, -0.0183, -0.3553, -0.1093, -0.0570, 0.0249, 0.2296, 0.0794, -0.2560, -0.0576, 0.1068, 0.0974, 0.3406, -0.1694, -0.1793, -0.0116, 1.0515, 0.3064, -0.6182, 0.0545, -0.2981, -0.2831, 0.0027])" CHEMBL1200828 CYCRIMINE HYDROCHLORIDE Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1 "tensor([ 0.0328, -0.0226, -0.0200, 0.0361, 0.1024, 0.0049, -0.2084, 0.0941, 0.0769, -0.0364, 0.0383, -0.0099, 0.1745, -0.0404, -0.0580, 0.1793, -0.1885, 0.1400, -0.0714, -0.1031, -0.1359, 0.0656, -0.0267, 0.0490, 0.1837, -0.1840, -0.2580, 0.0008, -0.0327, -0.0935, -0.7201, -0.0154])" CHEMBL1200829 GLUCONOLACTONE O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O "tensor([-0.2530, 0.0153, -0.0760, -0.2755, 0.1324, 0.1114, 0.0057, 0.1248, -0.2349, 0.2643, 0.1543, -0.2521, -0.1854, -0.0706, -0.0752, 0.1674, 0.1693, -0.1575, -0.1704, 0.1572, 0.0178, 0.0619, -0.1966, -0.0337, 0.0650, 0.4241, -0.1042, -0.2309, 0.1168, -0.1727, -0.0732, 0.0123])" CHEMBL1200830 FERROUS SULFATE [O-]S(=O)(=O)[O-].[Fe+2] "tensor([-0.1031, -0.2614, 0.0033, 0.1258, 0.0327, 0.0853, -0.4419, -0.2857, 0.1028, -0.3819, -0.0457, -0.1846, 0.0968, -0.2862, 0.0173, 0.1065, 0.2288, -0.2551, 0.0929, 0.0269, -0.0400, 0.3124, -0.2694, -0.1643, -0.1981, 0.6595, 0.2648, -0.7883, -0.0485, -0.1166, 0.1320, 0.0038])" CHEMBL1200831 SPIRAPRIL HYDROCHLORIDE CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2.Cl "tensor([-0.1623, 0.0788, 0.2465, 0.4682, -0.1200, -0.1243, 0.0062, 0.3031, 0.1314, 0.2589, -0.1680, 0.0599, 0.5400, 0.1998, -0.1863, -0.0033, -0.1942, 0.0896, -0.0472, -0.2950, -0.0207, 0.3661, -0.1413, 0.1339, 0.0549, -0.2924, -0.2062, 0.4580, 0.1837, 0.1017, -2.3632, 0.1235])" CHEMBL1200832 TERBINAFINE HYDROCHLORIDE CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12.Cl "tensor([-0.2666, 0.0361, -0.1275, 0.5608, 0.1922, -0.0812, -0.3838, 0.5427, 0.2306, 0.2725, -0.6659, 0.1587, 0.4376, 0.2216, -0.2603, -0.2205, -0.3443, 0.4568, -0.1127, -0.3928, -0.4489, 0.5924, -0.5084, 0.0311, 0.1510, -0.3157, -0.0699, 0.5739, 0.3044, 0.0488, -3.2291, 0.1350])" CHEMBL1200833 DIPIVEFRIN HYDROCHLORIDE CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.Cl "tensor([-0.3404, 0.1785, -0.1214, 0.3558, 0.0637, -0.0722, -0.3157, 0.4338, 0.3140, 0.0480, -0.6558, -0.0105, 0.4773, 0.2741, -0.2649, -0.0423, -0.3979, 0.3444, -0.2684, -0.3332, -0.1730, 0.4574, -0.4863, 0.1550, 0.2238, -0.0853, -0.2265, 0.6852, 0.2079, -0.1898, -2.8217, 0.1386])" CHEMBL1200835 TECHNETIUM TC 99M ETIDRONATE CC(O)(P(=O)(O)O)P(=O)(O)O.[Tc] "tensor([-6.3461e-01, 2.2088e-01, 4.5382e-02, 8.6898e-01, -3.6307e-02, -9.5567e-02, -5.9808e-01, 8.0389e-01, 3.2411e-01, 3.7242e-01, -6.5718e-01, -3.1474e-01, 1.3429e+00, 5.4942e-01, -6.8035e-01, -2.2850e-01, -6.2265e-01, 3.7546e-01, -2.1654e-01, -7.2318e-01, -4.4838e-01, 1.1745e+00, -3.5052e-01, 2.0317e-03, 1.7034e-01, -5.5016e-01, -5.7566e-01, 1.3854e+00, 6.0002e-01, -5.2453e-01, -6.2649e+00, 1.8224e-01])" CHEMBL1200836 OXICONAZOLE NITRATE Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O "tensor([ 0.0718, 0.0248, -0.0984, -0.0490, 0.0187, -0.1231, -0.2549, 0.0391, -0.1684, 0.1679, -0.3094, 0.1100, 0.1604, -0.0972, 0.0695, 0.0253, -0.0827, 0.1049, 0.0649, 0.0913, 0.0142, -0.0224, 0.0420, -0.1298, 0.2011, 0.2093, 0.0851, -0.1269, -0.1501, 0.0840, 0.0850, 0.0749])" CHEMBL1200837 LEVOBETAXOLOL HYDROCHLORIDE CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1.Cl "tensor([-1.0485e-01, 2.7681e-01, -1.1795e-01, 5.6109e-01, -1.5684e-03, -2.1981e-01, -3.4615e-01, 4.8333e-01, 1.2102e-01, 2.8325e-01, -2.6793e-01, 1.8280e-01, 5.6418e-01, 1.0263e-01, -2.9546e-01, -7.3679e-02, -4.6371e-01, 3.5922e-01, -1.8469e-01, -5.3697e-01, -4.4577e-01, 7.4226e-01, -1.3690e-01, 8.2992e-02, 2.8924e-01, -4.2351e-01, -3.1889e-01, 5.9420e-01, 1.2292e-01, -1.4663e-02, -3.2275e+00, 9.1767e-02])" CHEMBL1200839 DIATRIZOATE MEGLUMINE CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO "tensor([-0.0755, 0.1464, -0.1277, 0.2048, 0.2217, -0.0998, -0.1215, 0.3275, 0.1563, 0.1460, -0.2763, -0.1682, 0.3818, 0.1585, -0.3914, -0.0592, -0.2956, 0.2724, -0.0609, -0.2494, -0.2179, 0.4845, 0.0295, 0.0752, -0.0583, -0.1987, -0.2415, 0.3906, 0.2671, -0.2530, -2.1631, -0.0283])" CHEMBL1200841 PROCAINE HYDROCHLORIDE CCN(CC)CCOC(=O)c1ccc(N)cc1.Cl "tensor([-0.0858, 0.1144, -0.0236, 0.7036, -0.0655, -0.1753, -0.5595, 0.5019, 0.0658, 0.4156, -0.4420, 0.1656, 0.7669, 0.2399, -0.4095, 0.1208, -0.4329, 0.3847, 0.0390, -0.4142, -0.2140, 0.8560, -0.2084, 0.3021, 0.2704, -0.3792, -0.2957, 0.8850, 0.0749, -0.0758, -4.3918, 0.2312])" CHEMBL1200843 METHYLERGONOVINE MALEATE CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O "tensor([ 3.1610e-02, 1.2343e-01, -1.7156e-02, 1.5260e-01, -1.4496e-01, -9.2377e-02, -3.0851e-01, 2.8149e-01, -2.5789e-02, 1.1219e-01, -4.4546e-01, 1.1950e-01, 3.2135e-01, 1.4539e-01, -3.5633e-01, 4.8907e-02, -2.5202e-01, 2.5607e-01, 1.8260e-03, -1.3809e-01, -2.0894e-01, 6.4635e-01, -4.7948e-03, 1.2331e-01, 1.9554e-01, -2.5423e-01, -1.0586e-01, 4.8197e-01, 1.1300e-01, 6.3796e-02, -2.2772e+00, 1.9628e-01])" CHEMBL1200845 HALCINONIDE CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 "tensor([-1.8020e-01, -6.3261e-02, 1.2628e-02, 4.4258e-01, 5.2657e-02, -1.1150e-01, -2.3228e-01, 2.7196e-01, 4.9343e-02, 1.2528e-01, -2.9398e-01, -2.9912e-02, 3.8681e-01, 2.6567e-01, -4.6626e-01, -1.3654e-01, -3.3497e-01, 3.5551e-02, -5.1403e-02, -3.2954e-01, -1.9891e-01, 3.1526e-01, -1.0553e-01, -8.7994e-04, 6.2761e-02, -3.5119e-01, -2.9572e-01, 3.9146e-01, 2.7570e-01, -1.9857e-01, -2.3118e+00, 1.9683e-02])" CHEMBL1200848 HYDROXYPROGESTERONE CAPROATE CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C "tensor([-0.2513, -0.0724, -0.0048, 0.3044, -0.1138, -0.0097, -0.0911, 0.3493, 0.0967, 0.1609, -0.4083, 0.0269, 0.4474, -0.0083, -0.2431, 0.0806, -0.0154, 0.1542, -0.1907, -0.3282, -0.1664, 0.3259, 0.0284, 0.1695, 0.0173, -0.3394, -0.2917, 0.4912, 0.0897, -0.0046, -2.4486, 0.2528])" CHEMBL1200850 GANCICLOVIR SODIUM Nc1nc([O-])c2ncn(COC(CO)CO)c2n1.[Na+] "tensor([-0.0058, 0.4414, -0.0748, 0.2866, 0.3845, -0.0771, -0.2727, 0.0328, 0.3874, -0.1228, -0.1365, -0.0048, 0.2305, 0.0897, -0.1241, -0.1551, -0.1114, 0.3028, 0.0455, -0.4772, -0.4000, 0.2005, -0.1979, 0.1461, -0.0395, -0.0789, -0.1247, 0.1258, 0.0302, -0.0031, -2.3164, 0.2408])" CHEMBL1200851 HOMATROPINE METHYLBROMIDE C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)C(O)c1ccccc1)C2.[Br-] "tensor([-8.6430e-02, 3.7506e-01, 4.6032e-01, 3.8288e-01, 3.7115e-02, -9.5666e-02, -3.9243e-01, 5.4199e-01, -8.0937e-03, 2.8091e-01, -5.7521e-01, -5.9611e-02, 6.0057e-01, 3.8185e-01, -1.7770e-01, -1.7282e-03, -2.3963e-01, 5.7112e-01, -1.2071e-01, -5.2674e-01, -2.3880e-01, 8.9860e-01, -1.0992e-01, -7.6267e-02, 1.3202e-01, -6.1980e-01, -2.7586e-01, 3.6710e-01, 2.9167e-01, -9.2883e-02, -3.3300e+00, 3.1255e-02])" CHEMBL1200852 PENICILLIN V POTASSIUM CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+] "tensor([ 0.0316, -0.0238, 0.1388, 0.2410, 0.1583, -0.1074, -0.0666, 0.3383, 0.1029, 0.3116, -0.5634, 0.0322, 0.6571, 0.1620, -0.2804, -0.0523, -0.3705, 0.1984, 0.0135, -0.2476, -0.5222, 0.4859, -0.1679, 0.0217, -0.0843, -0.4489, -0.1163, 0.7540, 0.3707, -0.5869, -2.9006, 0.1568])" CHEMBL1200853 DYDROGESTERONE CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C "tensor([-0.3758, 0.0481, 0.0088, 0.5545, 0.1143, -0.2046, -0.3063, 0.3728, 0.1792, 0.0131, -0.5570, 0.0960, 0.5751, 0.2395, -0.4651, -0.1253, -0.2862, 0.2403, -0.1440, -0.4829, -0.2393, 0.6613, -0.1230, -0.0720, 0.1156, -0.4012, -0.2193, 0.4727, 0.2274, -0.0943, -3.1453, 0.1264])" CHEMBL1200854 FLUPHENAZINE DECANOATE CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 "tensor([-0.0174, -0.1290, 0.1130, 0.2850, -0.0456, 0.0248, 0.0751, 0.2281, -0.0615, 0.2526, -0.1320, -0.0207, 0.3343, 0.0534, -0.2334, 0.0735, -0.1511, 0.1110, 0.1204, -0.3196, -0.2773, 0.2110, -0.0195, 0.1794, -0.0141, -0.3020, -0.1578, 0.4901, 0.0067, -0.5068, -1.8451, 0.1219])" CHEMBL1200855 TICARCILLIN DISODIUM CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+] "tensor([-0.1537, -0.0744, 0.1343, 0.3086, 0.1039, -0.0862, -0.0809, 0.3296, 0.1752, 0.2970, -0.6102, 0.0252, 0.6406, 0.0874, -0.2771, -0.0784, -0.3843, 0.1296, -0.0984, -0.2402, -0.2534, 0.3909, -0.2269, 0.0335, -0.0427, -0.4507, -0.1801, 0.5498, 0.4604, -0.0813, -2.6719, 0.1970])" CHEMBL1200857 TECHNETIUM TC 99M TETROFOSMIN CCOCC[PH+](CCOCC)CC[PH+](CCOCC)CCOCC.CCOCC[PH+](CCOCC)CC[PH+](CCOCC)CCOCC.O=[Tc]=O "tensor([ 7.2747e-04, 6.9124e-02, -2.4636e-01, 3.3111e-01, -3.1623e-02, 1.6641e-01, -6.9779e-02, -1.5236e-01, -2.9459e-01, 3.6228e-01, 6.2331e-01, 1.5288e-02, 2.2337e-02, -6.8044e-02, -2.5960e-01, 2.6252e-01, 1.2184e-01, 3.8670e-02, 2.1986e-01, -5.4050e-01, 1.2522e-01, 1.8794e-02, 2.0607e-01, 4.2868e-01, -9.5707e-02, 2.3408e-01, -1.3762e-01, 7.9101e-02, -3.0227e-01, -4.4434e-02, -2.0618e+00, 4.0353e-02])" CHEMBL1200859 ISOSULFAN BLUE CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])cc1.[Na+] "tensor([-0.0679, -0.0524, 0.0176, 0.1916, 0.0376, -0.1555, -0.3362, 0.2028, 0.0261, 0.1844, -0.3418, 0.0600, 0.4749, 0.2284, -0.3121, -0.1208, -0.1185, 0.1763, -0.0906, -0.2617, -0.0571, 0.2117, -0.1459, 0.0517, 0.1502, -0.1965, 0.0742, 0.5145, 0.0793, 0.0899, -1.9791, 0.1626])" CHEMBL1200861 TARTARIC ACID O=C(O)[C@@H](O)[C@H](O)C(=O)O "tensor([-0.0482, -0.0781, -0.2359, -0.1200, 0.1227, -0.1748, 0.1261, -0.2368, -0.1513, 0.3166, -0.1139, -0.1963, -0.2046, 0.3285, 0.0339, 0.0203, -0.1078, -0.0114, -0.1729, 0.2528, -0.2233, 0.1678, -0.0588, 0.1377, -0.0342, 0.7783, 0.0654, -0.1623, 0.0619, 0.0977, -0.1314, 0.0044])" CHEMBL1200862 METYROSINE C[C@](N)(Cc1ccc(O)cc1)C(=O)O "tensor([-0.4498, 0.0190, 0.9952, 0.6575, 0.1834, -0.1211, -0.2008, 0.5574, 0.3537, 0.4531, -0.8040, -0.2233, 1.1961, 0.3357, -0.5673, -0.0923, -0.8430, 0.5538, -0.3380, -0.6349, -0.1255, 1.2204, -0.4311, -0.2899, 0.0114, -0.6453, -0.3070, 0.6854, 0.5412, 0.1891, -5.3625, 0.3397])" CHEMBL1200863 MELPHALAN HYDROCHLORIDE Cl.N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O "tensor([-0.3527, 0.0296, 0.4568, 0.3026, 0.0633, 0.0238, 0.1793, -0.0144, 0.2455, -0.0019, 0.1752, 0.0053, 0.2269, 0.0907, -0.0935, -0.1142, -0.0482, 0.1660, 0.0175, -0.1446, 0.2056, 0.1314, -0.1409, -0.1626, 0.1206, -0.1948, -0.0897, -0.0503, 0.2889, 0.3618, -0.7717, 0.0668])" CHEMBL1200865 LOTEPREDNOL ETABONATE CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C "tensor([-0.2005, 0.0277, 0.0231, 0.2517, -0.0647, -0.0634, -0.1444, 0.3264, 0.0053, 0.1265, -0.3280, -0.0064, 0.4250, 0.1187, -0.2669, 0.0407, -0.0379, 0.1864, -0.1231, -0.2056, -0.1163, 0.4812, -0.0423, 0.2008, 0.0460, -0.2600, -0.2247, 0.5288, 0.1072, -0.0252, -2.3340, 0.2510])" CHEMBL1200866 PERFLUBRON FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br "tensor([-0.2046, -0.0016, -0.0540, 0.0437, 0.2604, 0.0831, -0.2400, 0.1640, -0.1853, 0.2812, -0.6885, 0.0691, 0.0616, -0.0041, 0.2195, 0.2042, 0.1727, 0.1853, 0.1600, 0.0599, 0.2702, -0.2995, -0.4143, 0.1874, 0.2190, 0.3437, 0.0324, 0.0467, -0.0607, -0.1307, 0.0696, 0.2321])" CHEMBL1200868 PHENYL AMINOSALICYLATE Nc1ccc(C(=O)Oc2ccccc2)c(O)c1 "tensor([-0.2484, 0.0123, 0.2276, 0.0094, 0.3736, 0.1025, 0.0409, 0.2375, 0.2810, -0.3009, -0.3966, 0.0826, 0.4076, 0.0855, -0.3298, -0.1775, -0.1379, 0.2284, 0.1732, -0.0200, -0.3877, 0.5287, -0.1653, -0.0104, -0.2523, -0.2787, 0.2439, 0.3137, 0.1457, -0.6658, -2.5330, 0.3009])" CHEMBL1200869 METRONIDAZOLE HYDROCHLORIDE Cc1ncc([N+](=O)[O-])n1CCO.Cl "tensor([-0.5042, 0.2108, 0.0505, 0.7662, 0.0291, -0.1846, -0.5335, 0.6617, 0.4251, 0.2618, -0.6650, -0.1904, 1.1283, 0.4570, -0.6529, -0.1800, -0.3913, 0.4497, -0.2409, -1.0747, -0.5037, 0.8948, -0.4053, 0.1408, 0.1186, -0.6147, -0.5626, 1.1945, 0.4803, -0.3106, -5.8049, 0.1872])" CHEMBL1200870 TIMOLOL MALEATE CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.O=C(O)/C=C\C(=O)O "tensor([ 0.0436, 0.2114, 0.0200, 0.4313, 0.0764, -0.1430, -0.1525, 0.3702, 0.0594, 0.3143, -0.3045, -0.0029, 0.4076, 0.1754, -0.3318, -0.0764, -0.4093, 0.2299, 0.1605, -0.4404, -0.5825, 0.4959, -0.1456, 0.0918, 0.1003, -0.1745, -0.1854, 0.5475, 0.1479, -0.2444, -2.5228, 0.0036])" CHEMBL1200873 PHENTOLAMINE MESYLATE CS(=O)(=O)O.Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1 "tensor([-0.3916, -0.0320, 0.7223, 0.3162, 0.2496, 0.0178, 0.1935, 0.2205, 0.1755, 0.3069, -0.2616, -0.1097, 0.6485, 0.2926, -0.3160, -0.2074, -0.3492, 0.3993, -0.0980, -0.4462, -0.0326, 0.6797, -0.4480, -0.2026, -0.0515, -0.3439, -0.0496, 0.2389, 0.3452, -0.1101, -2.8214, 0.0517])" CHEMBL1200874 TOLBUTAMIDE SODIUM, STERILE CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1.[Na+] "tensor([-6.2331e-02, 6.1232e-02, -3.6605e-03, 4.2330e-01, -2.5041e-01, -2.1859e-01, -5.1680e-01, 4.5517e-01, 1.8794e-01, 2.0201e-01, -5.3340e-01, 6.2229e-02, 7.3674e-01, 2.2354e-01, -4.6155e-01, 1.3684e-01, -4.7385e-01, 2.9448e-01, -2.2044e-01, -3.3588e-01, -1.9840e-01, 7.8698e-01, -2.5227e-02, 2.2643e-01, 2.0761e-01, -3.3896e-01, -3.9931e-01, 8.0261e-01, 1.5557e-01, -1.1799e-01, -4.1305e+00, 2.0867e-01])" CHEMBL1200875 FLAVOXATE HYDROCHLORIDE Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O.Cl "tensor([-0.1448, -0.0247, 0.0063, 0.3173, 0.0847, 0.0156, -0.1154, 0.3642, 0.0849, 0.1213, -0.3864, -0.1166, 0.6003, 0.1924, -0.2471, -0.0220, -0.2029, 0.1952, 0.0428, -0.2814, -0.2390, 0.4114, -0.2214, 0.1526, -0.0264, -0.3566, -0.2360, 0.5098, 0.2010, -0.4434, -2.4114, 0.1316])" CHEMBL1200877 FLUMETHASONE PIVALATE C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C "tensor([-0.1183, 0.1389, -0.0353, 0.3113, 0.0639, -0.2110, -0.3047, 0.3052, -0.0253, 0.0205, -0.2578, -0.0187, 0.3181, 0.2566, -0.5569, 0.0097, -0.3443, 0.1820, -0.1158, -0.3314, -0.1322, 0.4852, -0.2225, 0.0415, 0.0646, -0.1121, -0.1583, 0.2505, 0.3218, -0.0834, -1.9895, -0.0036])" CHEMBL1200878 TRIAMCINOLONE HEXACETONIDE CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C "tensor([-0.2355, 0.0636, -0.0106, 0.4060, 0.0580, -0.1028, -0.1866, 0.1234, 0.1429, 0.0452, -0.1743, -0.1547, 0.3121, 0.3138, -0.3352, -0.0819, -0.2594, -0.0190, -0.1184, -0.2286, -0.1583, 0.3102, 0.0199, -0.0241, 0.1302, -0.1632, -0.2439, 0.3485, 0.2043, -0.1096, -1.8426, -0.0115])" CHEMBL1200879 WARFARIN SODIUM CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O.[Na+] "tensor([-0.1045, 0.0676, 0.1253, 0.2429, -0.0785, -0.0354, -0.2353, 0.3749, 0.3242, 0.0469, -0.6704, 0.0567, 0.7641, 0.3057, -0.2762, -0.1707, -0.2574, 0.1633, -0.1398, -0.1799, -0.2029, 0.6140, -0.3829, 0.0121, 0.0086, -0.5428, -0.2137, 0.4539, 0.3852, 0.0515, -3.0640, 0.2189])" CHEMBL1200880 DIPHEMANIL METHYLSULFATE COS(=O)(=O)[O-].C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1 "tensor([-0.0960, -0.0956, -0.0478, 0.1504, 0.0807, 0.1374, -0.4106, 0.4126, 0.2060, -0.0493, -0.2898, -0.1966, 0.6584, 0.2923, -0.2228, -0.2149, -0.0931, 0.4390, -0.0232, -0.1911, -0.3179, 0.5983, -0.4002, -0.0617, -0.0601, -0.3812, -0.0059, 0.1964, 0.1747, -0.0499, -2.7356, -0.0228])" CHEMBL1200881 MINOCYCLINE HYDROCHLORIDE CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cl "tensor([-0.2951, 0.1001, 0.0633, 0.2313, 0.2020, -0.0569, -0.1496, 0.4427, -0.0612, 0.1352, -0.5008, 0.0776, 0.3820, 0.0213, -0.3081, -0.1205, -0.1979, 0.2282, -0.0222, -0.3518, -0.3712, 0.4852, -0.1888, 0.1788, 0.1215, -0.1892, 0.0311, 0.3627, 0.2283, -0.2989, -2.0905, 0.0338])" CHEMBL1200883 THONZONIUM BROMIDE CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1.[Br-] "tensor([ 0.0263, -0.1294, 0.3035, 0.2650, -0.1234, 0.0485, 0.0782, 0.1343, -0.0058, 0.3537, -0.2001, -0.0351, 0.3532, -0.0253, -0.2120, 0.2145, -0.2730, 0.1323, 0.0126, -0.4217, -0.1218, 0.2820, -0.0875, 0.1329, 0.0163, -0.4813, -0.3718, 0.2397, 0.0669, -0.1120, -2.0281, 0.1596])" CHEMBL1200885 ALOSETRON HYDROCHLORIDE Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O.Cl "tensor([-1.4317e-01, 2.5142e-01, 6.1377e-01, 5.3168e-01, -5.0141e-02, -1.3047e-01, 3.4423e-02, 3.6331e-01, 2.8805e-01, 2.5694e-01, -5.6718e-01, 2.2799e-02, 7.1577e-01, 1.8127e-01, -3.3692e-01, -7.9599e-02, -4.4424e-01, 3.1394e-01, -2.6754e-02, -3.7076e-01, -4.8306e-05, 6.9061e-01, -3.9078e-01, 3.5298e-02, 7.3724e-02, -5.4680e-01, -5.4617e-01, 2.2417e-01, 3.9359e-01, 3.1305e-01, -3.2095e+00, 1.9148e-01])" CHEMBL1200887 TRIMETHOBENZAMIDE HYDROCHLORIDE COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC.Cl "tensor([-0.2525, -0.0055, 0.5328, 0.2743, 0.1799, 0.0185, 0.0284, 0.2416, 0.0740, 0.2510, -0.3379, 0.0110, 0.5176, 0.1692, -0.3818, -0.1251, -0.3954, 0.3868, -0.0063, -0.4303, -0.2303, 0.6308, -0.1768, -0.0679, 0.1413, -0.3365, 0.0297, 0.4172, 0.2365, -0.1177, -2.4633, 0.0707])" CHEMBL1200890 OXYCODONE HYDROCHLORIDE COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.Cl "tensor([-4.6593e-01, 5.8427e-02, -1.9558e-02, 6.1291e-01, 1.9851e-01, -1.3548e-01, -5.4097e-01, 3.9785e-01, 2.8969e-01, 3.2834e-01, -4.9415e-01, -3.7829e-03, 5.3404e-01, 2.5824e-01, -5.9816e-01, -6.8275e-02, -5.8997e-01, 2.7175e-01, 9.3800e-04, -5.6367e-01, -1.4991e-01, 3.6912e-01, -4.4357e-01, 6.1003e-02, 1.9050e-01, -2.4955e-01, 1.5289e-02, 4.7941e-01, 6.3882e-02, -1.6487e-01, -3.0267e+00, -3.7348e-02])" CHEMBL1200891 OXYPHENCYCLIMINE HYDROCHLORIDE CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl "tensor([-0.1473, 0.0242, -0.0412, 0.3436, 0.0990, -0.0052, -0.4164, 0.3547, 0.2005, 0.0960, -0.3708, -0.1536, 0.5253, 0.1048, -0.2117, 0.0185, -0.4113, 0.3269, -0.1360, -0.4095, -0.3102, 0.5878, -0.3549, 0.1424, 0.1852, -0.3536, -0.3190, 0.3862, -0.0202, -0.1803, -2.8605, 0.0388])" CHEMBL1200893 PROTOKYLOL HYDROCHLORIDE CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1.Cl "tensor([-0.1354, 0.0322, 0.3097, 0.5049, 0.0377, -0.2344, -0.0320, 0.4369, 0.2493, 0.2790, -0.4753, 0.2318, 0.6471, 0.2345, -0.3105, -0.1551, -0.4306, 0.3670, -0.1786, -0.3527, -0.0356, 0.6906, -0.2537, -0.0229, 0.1242, -0.4478, -0.1912, 0.4880, 0.3384, 0.2459, -2.9346, 0.1931])" CHEMBL1200895 PHENELZINE SULFATE NNCCc1ccccc1.O=S(=O)(O)O "tensor([-0.0670, 0.0537, 0.0441, 0.4693, 0.2569, -0.1445, -0.2962, 0.3795, 0.3810, -0.1226, -0.1974, 0.0868, 0.2973, 0.1239, -0.4205, -0.1989, -0.3290, 0.3117, -0.0873, -0.4197, -0.5252, 0.4141, 0.0947, -0.0313, -0.0062, -0.1178, -0.1040, 0.3044, 0.0745, 0.0349, -2.8943, 0.1624])" CHEMBL1200896 DINOPROST TROMETHAMINE CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O.NC(CO)(CO)CO "tensor([-2.4352e-01, 1.8794e-01, -1.1532e-01, 3.6052e-01, -1.0974e-01, -1.1746e-01, -2.0053e-01, 3.5501e-01, 4.5921e-02, 1.8761e-01, -1.8891e-01, 5.7238e-02, 2.7161e-01, -6.5754e-02, -3.5693e-01, 4.0970e-04, -2.5248e-01, 1.2517e-01, -1.3127e-01, -2.4122e-01, -2.5781e-01, 4.7470e-01, 1.8048e-01, 8.5678e-02, 1.1456e-01, -3.1699e-01, -3.3565e-01, 3.4417e-01, 6.5158e-02, 4.3225e-02, -2.3206e+00, 3.8169e-02])" CHEMBL1200899 TYROPANOATE SODIUM CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)[O-])c1I.[Na+] "tensor([-1.7830e-02, 1.0059e-03, -4.7064e-02, 2.9654e-01, -5.2257e-02, -5.7944e-02, -8.7703e-02, 4.5383e-01, 1.1225e-01, 2.4779e-01, -5.5319e-01, 1.8295e-01, 6.3368e-01, 2.5058e-01, -3.8924e-01, -9.7588e-02, -2.2425e-01, 2.7018e-01, -8.0230e-02, -2.8891e-01, -1.6592e-01, 6.3922e-01, 6.6733e-02, 5.0262e-02, 3.9909e-02, -5.0127e-01, -1.1193e-01, 7.7066e-01, 1.8473e-01, -2.5652e-01, -3.3724e+00, 2.2207e-01])" CHEMBL1200901 HALOFANTRINE HYDROCHLORIDE CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12.Cl "tensor([-1.3841e-01, -7.1695e-02, -1.6583e-03, 4.6295e-01, -7.8705e-03, -4.7220e-02, -1.3834e-01, 3.2853e-01, 1.0670e-02, 2.1085e-01, -4.2946e-01, 1.5574e-01, 4.3571e-01, 2.1191e-02, -2.0490e-01, 7.1447e-02, -2.3714e-01, 2.3504e-01, -7.6683e-02, -2.0919e-01, -1.3177e-02, 4.0498e-01, -1.4631e-01, 1.3747e-01, 1.2934e-01, -3.2329e-01, -1.4455e-01, 3.8550e-01, 9.5210e-02, 1.0534e-01, -2.2372e+00, 2.5651e-01])" CHEMBL1200903 SECOBARBITAL SODIUM C=CCC1(C(C)CCC)C(=O)[N-]C(=O)NC1=O.[Na+] "tensor([-0.1745, 0.0546, 0.1673, 0.3046, 0.0537, -0.0393, -0.3634, 0.3310, 0.2733, -0.0513, -0.3562, 0.1246, 0.5329, 0.1652, -0.2102, -0.1102, -0.2463, 0.3220, -0.1542, -0.3684, -0.4431, 0.3409, -0.2199, 0.0547, 0.2625, -0.5062, -0.4523, 0.4191, 0.2477, -0.1940, -2.4425, 0.0454])" CHEMBL1200904 SELEGILINE HYDROCHLORIDE C#CCN(C)[C@H](C)Cc1ccccc1.Cl "tensor([-0.0064, 0.1196, 0.0826, 0.2626, 0.2440, 0.0788, -0.3984, 0.3033, 0.0737, 0.2192, -0.2344, 0.3787, 0.0537, -0.0206, -0.0251, -0.0202, -0.1702, 0.2763, 0.1731, -0.0282, -0.2954, 0.1156, -0.1098, -0.1278, 0.4180, -0.2373, -0.0609, 0.1385, 0.1612, -0.0083, -1.1102, 0.0714])" CHEMBL1200906 OXYPHENONIUM BROMIDE CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.[Br-] "tensor([ 0.1222, 0.1876, 0.1870, 0.3319, -0.0909, -0.0907, -0.4690, 0.3316, -0.0916, 0.3092, -0.3304, 0.0543, 0.6610, 0.3069, -0.1604, 0.3317, -0.0659, 0.4475, 0.0374, -0.4672, -0.1002, 0.5192, 0.0210, 0.1647, 0.1438, -0.4917, -0.3356, 0.5775, -0.0248, -0.1110, -2.9644, 0.1355])" CHEMBL1200907 TRILOSTANE C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O "tensor([-0.3376, -0.0183, 0.0914, 0.4725, 0.0995, -0.0828, -0.4347, 0.3919, 0.0926, 0.1847, -0.4505, -0.3151, 0.4883, 0.2174, -0.6034, -0.0528, -0.4318, 0.3000, -0.1135, -0.5423, -0.2070, 0.5058, -0.2262, 0.0077, -0.0870, -0.2711, -0.2751, 0.4530, 0.2544, -0.2002, -3.0174, 0.2752])" CHEMBL1200908 HALOBETASOL PROPIONATE CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C "tensor([-0.2087, 0.0327, 0.0285, 0.3146, -0.0596, -0.2476, -0.1833, 0.2693, 0.0185, 0.0821, -0.2538, 0.1857, 0.4037, 0.2730, -0.5718, -0.0620, -0.1702, 0.0580, -0.1047, -0.2780, -0.0137, 0.3166, 0.0627, 0.1055, 0.1109, -0.3181, -0.1113, 0.3466, 0.0703, -0.0168, -2.2180, 0.0395])" CHEMBL1200909 PREDNISOLONE TEBUTATE CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C "tensor([-1.4710e-01, 2.1155e-02, -1.6911e-03, 4.6246e-01, 3.9834e-02, -6.0308e-02, -1.6269e-01, 2.1271e-01, 1.1672e-01, 2.1985e-02, -3.5890e-01, -1.7742e-01, 3.7466e-01, 1.7447e-01, -1.9170e-01, -1.1136e-01, -1.4288e-01, 1.3207e-01, -9.7408e-02, -1.6649e-01, -3.2157e-01, 4.5832e-01, 1.3402e-02, -5.3619e-03, -2.9521e-02, -2.4523e-01, -3.1151e-01, 4.3226e-01, 2.1403e-01, -2.8751e-02, -2.1563e+00, 1.9275e-01])" CHEMBL1200910 SULFISOXAZOLE ACETYL CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1 "tensor([ 0.0520, 0.1000, 0.3662, 0.1023, 0.1676, -0.0597, 0.0683, 0.5670, 0.0408, 0.2324, -0.7905, -0.1171, 0.8997, 0.3090, -0.2975, -0.0548, -0.5259, 0.3013, 0.0736, -0.2984, -0.6581, 0.6749, -0.1204, -0.0472, -0.1077, -0.3551, -0.0552, 0.8294, 0.3332, -0.8882, -3.4814, 0.2421])" CHEMBL1200912 PHENTERMINE HYDROCHLORIDE CC(C)(N)Cc1ccccc1.Cl "tensor([-0.2350, 0.2120, 0.1543, 0.8628, 0.1487, -0.2030, -0.8640, 0.7972, 0.4373, 0.5453, -0.9918, 0.0113, 1.1123, 0.3606, -0.5065, -0.2500, -0.7258, 0.4513, -0.2135, -0.6296, -0.8427, 1.1106, -0.2470, -0.1581, 0.2338, -0.7773, -0.5715, 1.0873, 0.4277, -0.0479, -6.3704, 0.2422])" CHEMBL1200914 TAMSULOSIN HYDROCHLORIDE CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1.Cl "tensor([ 0.0043, 0.1280, 0.1087, 0.2973, -0.0208, -0.0462, -0.1676, 0.4179, 0.0934, 0.2598, -0.3918, 0.1398, 0.5376, 0.2067, -0.2510, -0.0292, -0.0629, 0.1432, -0.0036, -0.2820, -0.1974, 0.3197, -0.0768, 0.1068, 0.0333, -0.2966, -0.1023, 0.6918, 0.1571, -0.3953, -2.6424, 0.1556])" CHEMBL1200916 THIORIDAZINE HYDROCHLORIDE CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Cl "tensor([ 0.0171, -0.0197, 0.2352, 0.1025, 0.1865, -0.0250, 0.0540, 0.3972, 0.1486, 0.2443, -0.4423, -0.0640, 0.5499, 0.2524, -0.3242, -0.2133, -0.3497, 0.3117, -0.0142, -0.4335, -0.5643, 0.5263, -0.2076, 0.0143, -0.1296, -0.4528, 0.0462, 0.6019, 0.1892, -0.7827, -2.8200, 0.0711])" CHEMBL1200920 ISOETHARINE HYDROCHLORIDE CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.Cl "tensor([-0.0307, 0.0871, -0.0520, 0.5464, -0.1040, -0.2911, -0.4333, 0.6173, 0.1399, 0.3353, -0.6821, 0.3954, 0.7278, 0.2813, -0.4736, -0.0081, -0.2875, 0.4167, -0.1483, -0.4558, -0.3112, 0.7841, -0.1204, 0.1827, 0.1437, -0.4367, -0.2048, 0.8464, 0.2753, 0.0830, -4.3912, 0.2582])" CHEMBL1200922 MEBUTAMATE CCC(C)C(C)(COC(N)=O)COC(N)=O "tensor([-0.0546, 0.2772, -0.1310, 0.6401, -0.2907, -0.1664, -0.4735, 0.4655, 0.2188, 0.2685, -0.6110, 0.1743, 0.8734, 0.3876, -0.4769, 0.1202, -0.6043, 0.3721, -0.0754, -0.3790, -0.2862, 1.1163, -0.1849, 0.3035, 0.2729, -0.3916, -0.3158, 1.0386, -0.0429, -0.0981, -4.9476, 0.1937])" CHEMBL1200923 TECHNETIUM TC 99M DISOFENIN CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)CN(CC(=O)O)CC(=O)O.[Tc] "tensor([-0.0942, 0.1451, 0.0679, 0.6085, -0.1020, -0.0666, -0.1758, 0.4000, 0.2891, 0.1435, -0.2846, -0.0910, 0.6508, 0.2630, -0.1906, -0.0595, -0.3761, 0.2389, -0.0386, -0.2881, -0.1116, 0.5618, -0.0618, 0.0095, 0.0668, -0.4222, -0.3397, 0.5671, 0.1482, -0.0208, -2.8259, 0.0829])" CHEMBL1200925 POTASSIUM PHOSPHATE, MONOBASIC O=P([O-])(O)O.[K+] "tensor([-0.2023, -0.0451, -0.1259, -0.1015, -0.0480, 0.0383, -0.0358, 0.0084, -0.0470, 0.2454, 0.0306, -0.2162, 0.0637, -0.1084, 0.0087, 0.1532, 0.3232, -0.1330, 0.0360, 0.0218, 0.0634, 0.1752, -0.0503, -0.2871, -0.0210, 1.1435, 0.2651, -0.6132, -0.0848, -0.2003, -0.3151, -0.0926])" CHEMBL1200927 DEXCHLORPHENIRAMINE MALEATE CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O "tensor([-0.1630, 0.1176, 0.3115, 0.2440, -0.0469, -0.0526, -0.0399, 0.3025, 0.2627, 0.0626, -0.4828, -0.0400, 0.5913, 0.2621, -0.2292, -0.0927, -0.4252, 0.2384, -0.1834, -0.2456, -0.1483, 0.6938, -0.4711, 0.0403, -0.0378, -0.4401, -0.0949, 0.2819, 0.3402, 0.1409, -2.7067, 0.2167])" CHEMBL1200928 ZINC ACETATE CC(=O)[O-].CC(=O)[O-].[Zn+2] "tensor([-2.8834e-01, 3.8159e-02, 2.7962e-01, 9.3756e-01, -9.2587e-02, 1.3019e-01, -1.3203e+00, 9.0926e-01, 6.0401e-01, 5.4308e-01, -6.3248e-01, -3.5680e-01, 1.7529e+00, 6.3102e-01, -8.7880e-01, -3.4648e-01, -7.5347e-01, 8.9419e-01, 6.5492e-03, -8.4851e-01, -7.0202e-01, 1.4298e+00, -6.8945e-01, -2.7044e-01, 8.5726e-02, -9.5844e-01, -5.2949e-01, 1.3257e+00, 8.7331e-01, -4.2741e-01, -8.4021e+00, 4.4582e-01])" CHEMBL1200929 ZINC SULFATE O=S(=O)([O-])[O-].[Zn+2] "tensor([-1.4659e-01, -8.1181e-02, -7.6811e-02, -8.3672e-02, -1.9214e-01, -6.0893e-02, -1.2484e-01, -1.3921e-01, -2.3617e-03, 1.2427e-01, -1.0909e-01, -2.5597e-01, 1.0686e-01, -1.4090e-01, -7.1181e-04, 3.3331e-02, 4.0090e-01, -1.5255e-01, 1.5515e-01, -1.0910e-01, 1.8145e-01, 6.2519e-02, -2.1288e-01, -2.2216e-01, -1.3070e-01, 1.0561e+00, 3.3974e-01, -6.6901e-01, -7.8721e-02, -2.7237e-01, -2.7062e-01, 8.2124e-03])" CHEMBL1200930 RABEPRAZOLE SODIUM COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[n-]2)c1C.[Na+] "tensor([ 0.0465, 0.2163, 0.1805, 0.1238, 0.3179, 0.0856, -0.2638, 0.4531, 0.0177, 0.2576, -0.4197, -0.1343, 0.5619, 0.1432, -0.1849, -0.1044, -0.5046, 0.2431, 0.0683, -0.3872, -0.5498, 0.8147, -0.2163, 0.0934, -0.0945, -0.3716, 0.0381, 0.2785, 0.1889, -0.8527, -2.7636, -0.0930])" CHEMBL1200931 TECHNETIUM TC 99M MEDRONATE C(P(=O)([O-])[O-])P(=O)([O-])[O-].O.O.[Tc+4] "tensor([ 0.2698, -0.1519, 0.4737, 0.7222, 0.2565, -0.0558, -0.8021, 0.1518, 0.3259, -0.1737, -0.0902, 0.0908, 0.6999, 0.0305, -0.7202, -0.2639, -0.4641, 0.5500, 0.5378, -0.8652, -0.4631, 1.1280, 0.0183, 0.2411, 0.8125, -1.3478, -0.5451, 0.5128, -0.1633, -0.4300, -5.1470, -0.3086])" CHEMBL1200932 IOPAMIDOL C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I "tensor([-3.5266e-02, 1.3053e-01, -7.4914e-02, 3.1322e-01, 2.5544e-01, -2.2947e-01, -2.0791e-01, 4.4099e-01, 1.4543e-01, 1.4231e-01, -3.9054e-01, -5.0240e-02, 4.6856e-01, 1.7090e-01, -3.2859e-01, 5.8735e-02, -2.0591e-01, 3.6431e-01, 1.6771e-03, -4.9170e-01, -1.2014e-01, 4.0431e-01, 2.5974e-02, 6.4724e-02, -2.0877e-02, -1.9985e-01, -2.1370e-01, 4.6049e-01, 2.5350e-01, -2.9874e-01, -2.3277e+00, 2.8848e-02])" CHEMBL1200933 HEXAFLUORENIUM BROMIDE C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21.[Br-].[Br-] "tensor([ 0.2471, 0.2050, 0.2686, 0.0512, -0.1666, -0.1593, -0.1906, 0.1343, 0.1346, 0.0242, -0.4306, -0.0784, 0.3887, 0.4164, -0.0690, 0.0047, 0.0787, 0.5533, 0.0701, -0.2988, -0.1231, 0.4389, -0.3806, 0.1478, -0.1014, -0.4316, -0.0495, 0.1267, 0.0958, 0.1574, -1.8795, 0.2209])" CHEMBL1200934 NORGESTIMATE C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC "tensor([-0.1211, 0.0737, -0.0362, 0.1680, 0.0338, 0.0117, -0.0639, 0.1331, -0.0490, -0.0831, -0.2220, -0.0071, 0.0551, -0.0158, -0.1191, -0.0354, -0.1173, 0.1265, -0.1100, 0.0210, -0.1190, 0.1105, -0.0603, 0.0980, 0.0066, -0.0690, -0.1656, 0.0811, 0.0167, -0.0816, -0.5058, 0.0854])" CHEMBL1200935 DARIFENACIN HYDROBROMIDE Br.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1 "tensor([-0.0725, -0.0352, 0.2001, -0.0166, 0.0443, 0.1143, 0.0643, 0.0113, 0.0910, -0.1618, -0.0498, 0.0017, 0.2147, 0.0883, -0.0294, 0.0192, -0.1027, 0.1510, 0.0748, 0.1475, 0.1971, 0.2532, -0.0816, -0.0062, 0.1391, -0.2454, -0.1997, -0.1956, 0.0601, 0.1219, -0.4288, 0.0360])" CHEMBL1200936 PENICILLIN G PROCAINE CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CCN(CC)CCOC(=O)c1ccc(N)cc1.O "tensor([-0.0345, 0.0204, 0.1693, 0.3493, 0.0998, -0.0575, -0.0097, 0.1686, 0.0756, 0.3553, -0.2084, 0.0914, 0.3989, 0.1263, -0.2162, 0.0649, -0.2235, 0.1491, 0.0115, -0.1509, -0.0556, 0.3085, -0.1315, 0.0824, 0.0216, -0.1659, -0.1212, 0.3230, 0.2192, 0.0233, -1.8097, 0.0584])" CHEMBL1200937 DALFOPRISTIN CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)c3coc(n3)CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)[C@@H]12 "tensor([ 0.0663, 0.1513, -0.0982, 0.3011, -0.0191, -0.0284, -0.1188, 0.1869, -0.0821, 0.0924, -0.1280, 0.1172, 0.2575, 0.1323, -0.1319, 0.0028, -0.2295, 0.0755, 0.0290, -0.2330, -0.2092, 0.2707, 0.0390, 0.0848, 0.2216, -0.1893, -0.2405, 0.2661, -0.0811, -0.1166, -1.5213, 0.0216])" CHEMBL1200939 AMMONIUM CHLORIDE Cl.N "tensor([-0.8814, 0.9375, 0.7104, 0.5369, 0.3498, 0.2438, -1.2892, 0.5612, 0.6644, -0.7175, -0.6430, 0.3454, 1.9161, 0.8147, -0.6519, 0.5132, -0.9312, 1.7123, -0.1311, -0.4292, -0.7838, 1.3396, -0.4588, 0.1490, 0.7333, -1.4650, -0.8094, 1.1182, 1.4470, -1.2650, -9.1837, 0.5078])" CHEMBL1200940 METOCLOPRAMIDE HYDROCHLORIDE CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC.Cl.O "tensor([-0.1606, 0.0679, -0.0976, 0.3132, -0.1876, 0.0796, -0.3742, 0.3484, 0.1016, 0.1948, -0.1993, 0.0339, 0.7009, 0.1837, -0.4433, 0.1348, -0.3779, 0.3532, -0.1346, -0.3578, -0.0667, 0.6501, 0.0609, 0.0973, 0.2413, -0.3545, -0.2272, 0.7182, 0.2252, -0.0581, -3.5603, 0.2703])" CHEMBL1200941 THIAMINE HYDROCHLORIDE Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cl.[Cl-] "tensor([-0.1371, 0.2745, 0.7690, 0.7013, 0.0277, -0.2410, -0.1565, 0.3401, 0.2981, 0.3507, -0.5219, 0.0429, 0.8090, -0.0747, -0.3874, 0.0389, -0.7469, 0.4359, -0.2468, -0.3675, 0.1535, 0.9339, -0.4062, -0.1593, 0.3444, -0.5811, -0.5820, 0.2737, 0.2939, 0.2130, -3.6904, 0.2259])" CHEMBL1200943 MERSALYL COC(CNC(=O)C1=CC=CC=C1OCC(=O)[O-])C[Hg].O.[Na+] "tensor([-0.1691, 0.1514, 0.0553, 0.2879, 0.0237, -0.0275, -0.4849, 0.3965, 0.3440, -0.0250, -0.3863, -0.1611, 0.5945, 0.2750, -0.3931, -0.1508, -0.2887, 0.3191, -0.1159, -0.5162, -0.4133, 0.6352, -0.2388, 0.0819, 0.1108, -0.4081, -0.2604, 0.5515, 0.2538, -0.1458, -3.3835, -0.0107])" CHEMBL1200944 SULBACTAM SODIUM CC1(C)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+] "tensor([-0.3069, 0.1579, 0.0192, 0.7311, 0.0663, -0.2328, -0.6919, 0.5306, 0.3226, 0.3637, -0.7962, -0.1338, 1.0567, 0.1969, -0.4226, -0.1583, -0.7088, 0.3141, -0.0999, -0.3991, -0.4630, 0.8959, -0.3203, 0.0380, 0.2020, -0.4064, -0.2995, 0.9086, 0.2028, -0.1488, -4.6703, 0.1868])" CHEMBL1200945 PENTETATE CALCIUM TRISODIUM O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+].[Na+] "tensor([-0.1026, -0.0356, -0.2057, 0.3321, -0.0975, 0.1468, 0.0681, -0.1737, -0.0113, 0.0941, 0.3689, -0.0504, -0.0017, 0.0437, 0.1428, -0.1131, 0.0556, -0.1071, 0.1217, -0.0980, -0.0430, -0.1088, -0.0849, -0.0081, 0.0617, 0.1167, -0.0117, 0.0689, -0.0951, -0.0780, 0.0965, 0.0132])" CHEMBL1200946 NANDROLONE DECANOATE CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C "tensor([-0.2129, -0.1364, -0.0849, 0.4456, -0.1817, 0.0661, -0.1070, 0.3497, 0.0348, 0.2062, -0.3515, -0.1109, 0.2962, 0.0405, -0.2752, 0.0679, -0.0797, 0.1266, -0.1189, -0.3549, -0.1633, 0.2925, 0.0034, 0.1505, 0.0110, -0.4656, -0.4529, 0.4547, 0.0801, -0.0820, -2.4982, 0.2067])" CHEMBL1200947 METIPRANOLOL HYDROCHLORIDE CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C.Cl "tensor([-0.1878, 0.2245, 0.0179, 0.1930, 0.2740, 0.0402, -0.2408, 0.5203, 0.1753, 0.3092, -0.3614, -0.1369, 0.7384, 0.2803, -0.2528, -0.0147, -0.4392, 0.3351, -0.1588, -0.5449, -0.2315, 0.6679, -0.0071, -0.0865, 0.0961, -0.3412, -0.1285, 0.6132, 0.3912, -0.5243, -3.1699, 0.0669])" CHEMBL1200948 TRIMIPRAMINE MALEATE CC(CN(C)C)CN1c2ccccc2CCc2ccccc21.O=C(O)/C=C\C(=O)O "tensor([ 0.0597, 0.1955, 0.1104, 0.2903, 0.0391, -0.0931, -0.2711, 0.4128, 0.1276, 0.2408, -0.4645, 0.1474, 0.4030, 0.1834, -0.2318, -0.0488, -0.3045, 0.1803, 0.0308, -0.2658, -0.4332, 0.5185, -0.1013, 0.0496, 0.2056, -0.3196, -0.1690, 0.5026, 0.1653, -0.3042, -2.4279, 0.0865])" CHEMBL1200949 BETAZOLE HYDROCHLORIDE Cl.NCCc1cc[nH]n1 "tensor([-0.5388, 0.4080, 1.0134, 0.4106, 0.1600, 0.0845, 0.2688, -0.0455, 0.5476, -0.1479, 0.0225, 0.1685, 0.4981, 0.0223, -0.0026, 0.1489, -0.4071, 0.2309, 0.2574, 0.0203, 0.3925, 0.5730, -0.3219, -0.0796, 0.1335, -0.5567, -0.5622, -0.5785, 0.5623, 0.6532, -1.9748, 0.0466])" CHEMBL1200950 CLIDINIUM BROMIDE C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-] "tensor([-5.2002e-03, 1.3594e-01, 1.1471e-01, 8.1896e-02, 1.9845e-02, -1.0363e-01, -3.5173e-01, 4.2163e-01, -4.6179e-04, 7.3464e-02, -4.4488e-01, -3.7555e-02, 5.9905e-01, 5.0646e-01, -2.0786e-01, 3.2246e-03, -9.0079e-02, 5.1639e-01, -9.8578e-02, -4.1570e-01, -3.1775e-01, 6.7822e-01, -1.7009e-01, 1.7995e-02, 2.4973e-02, -5.0312e-01, -1.6092e-01, 4.0511e-01, 2.7845e-01, -2.9545e-02, -2.6930e+00, 1.1165e-02])" CHEMBL1200951 FLUPHENAZINE ENANTHATE CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 "tensor([-0.0101, -0.0908, 0.1364, 0.2889, -0.0323, 0.0109, 0.0669, 0.2549, -0.0747, 0.2571, -0.1558, 0.0171, 0.3805, 0.0907, -0.2431, 0.0443, -0.1534, 0.1163, 0.1396, -0.2965, -0.2980, 0.2622, -0.0283, 0.1758, -0.0135, -0.3084, -0.1217, 0.5442, 0.0295, -0.5342, -1.9943, 0.1295])" CHEMBL1200952 METHAMPHETAMINE HYDROCHLORIDE CN[C@@H](C)Cc1ccccc1.Cl "tensor([-0.2043, 0.1211, 0.1445, 0.8758, 0.0565, -0.3368, -0.7614, 0.8686, 0.4167, 0.0754, -0.8663, -0.1053, 1.0180, 0.3245, -0.5283, -0.2244, -0.6178, 0.5597, -0.3230, -0.8794, -0.7615, 1.1146, -0.1703, -0.1465, 0.1443, -0.8002, -0.6534, 1.0946, 0.6560, -0.2502, -6.2756, 0.3360])" CHEMBL1200953 HYDROCORTISONE PROBUTATE CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C "tensor([-0.1457, 0.0070, 0.0081, 0.2978, -0.0561, -0.0534, -0.1375, 0.2665, 0.0386, 0.1173, -0.3715, -0.0110, 0.4327, 0.0210, -0.2042, 0.0586, -0.0787, 0.1704, -0.1422, -0.1353, -0.1415, 0.4066, -0.0098, 0.1724, -0.0272, -0.2630, -0.2208, 0.4694, -0.0193, 0.0052, -2.1250, 0.2169])" CHEMBL1200955 MYCOPHENOLATE MOFETIL HYDROCHLORIDE COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2.Cl "tensor([-0.0988, 0.0868, -0.2535, 0.5362, 0.1676, 0.0663, 0.0182, 0.3926, 0.1596, 0.1977, -0.2570, -0.0579, 0.4407, 0.1209, -0.1643, -0.1408, -0.3559, 0.3603, 0.0555, -0.2807, -0.1871, 0.5262, -0.1891, 0.0750, 0.0373, -0.3377, -0.1432, 0.4664, 0.0414, -0.4049, -2.2315, 0.0403])" CHEMBL1200959 METHDILAZINE CN1CCC(CN2c3ccccc3Sc3ccccc32)C1 "tensor([ 0.1041, 0.1197, 0.3425, 0.0887, 0.1751, -0.0568, 0.0323, 0.5341, 0.1705, 0.2443, -0.5502, 0.0228, 0.6851, 0.3256, -0.3350, -0.2619, -0.3488, 0.2903, 0.0530, -0.4128, -0.7797, 0.7156, -0.3244, 0.0784, -0.2121, -0.5663, 0.0231, 0.6664, 0.2914, -0.9686, -3.5573, 0.0518])" CHEMBL1200961 BROMPHENIRAMINE MALEATE CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O "tensor([-2.4126e-01, -2.5260e-03, 2.5761e-01, 2.5691e-01, -1.2407e-02, -4.7049e-02, -7.4477e-02, 3.4807e-01, 2.1248e-01, 3.4474e-02, -4.9781e-01, 3.5707e-02, 5.7081e-01, 2.4047e-01, -2.6879e-01, -1.7709e-01, -4.1899e-01, 2.7282e-01, -1.8130e-01, -2.1869e-01, -1.6866e-01, 7.4454e-01, -4.0328e-01, 2.3232e-02, 5.4478e-02, -4.0176e-01, -1.5179e-01, 2.6937e-01, 3.1079e-01, 1.5399e-01, -2.7135e+00, 1.1711e-01])" CHEMBL1200962 CEFEPIME HYDROCHLORIDE CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1.Cl.O.[Cl-] "tensor([-0.0747, 0.1315, -0.0309, 0.2803, 0.1493, -0.0799, -0.4442, 0.2765, 0.0799, 0.0505, -0.3968, -0.0368, 0.4608, 0.0695, -0.1450, 0.1227, -0.2641, 0.3158, 0.0471, -0.3773, -0.2588, 0.4201, -0.2665, 0.1256, 0.1106, -0.1438, -0.1516, 0.3687, 0.0163, -0.0129, -2.0230, 0.0149])" CHEMBL1200963 BIMATOPROST CCNC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1 "tensor([ 0.0253, 0.2396, 0.3050, 0.2674, -0.2647, -0.1186, 0.0219, 0.3106, 0.0624, 0.0655, -0.2631, 0.0304, 0.3040, 0.2413, -0.3405, 0.0644, -0.2025, 0.2200, -0.1157, -0.2366, -0.0045, 0.7107, -0.0688, 0.1398, -0.0129, -0.5023, -0.3787, 0.2335, 0.1747, 0.0891, -2.5509, 0.1746])" CHEMBL1200964 AMITRIPTYLINE HYDROCHLORIDE CN(C)CCC=C1c2ccccc2CCc2ccccc21.Cl "tensor([-2.0969e-01, 4.8467e-02, -1.1419e-01, 4.1970e-01, -1.8873e-03, -9.5488e-03, -3.6189e-01, 5.4026e-01, 2.3593e-01, 8.6944e-02, -5.8253e-01, 5.1236e-02, 5.7326e-01, 1.7974e-01, -3.2751e-01, -2.7101e-01, -3.0389e-01, 3.5019e-01, -2.0592e-01, -3.4704e-01, -4.6678e-01, 7.0654e-01, -3.3109e-01, -2.6402e-03, 8.3076e-02, -5.2528e-01, -1.7709e-01, 4.4903e-01, 3.1274e-01, -1.9715e-02, -3.3847e+00, 1.1584e-01])" CHEMBL1200965 BACAMPICILLIN HYDROCHLORIDE CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C.Cl "tensor([-0.1186, 0.2575, 0.1277, 0.1948, -0.1346, -0.0455, -0.2152, 0.1222, 0.1756, 0.2974, -0.3251, -0.1614, 0.4856, 0.3331, -0.1376, 0.0980, -0.4091, 0.2146, -0.1198, -0.0867, -0.2151, 0.4809, -0.0549, 0.2665, 0.1946, -0.1461, -0.1965, 0.3736, -0.1060, 0.0648, -2.3023, -0.0691])" CHEMBL1200967 BROMODIPHENHYDRAMINE HYDROCHLORIDE CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1.Cl "tensor([-0.1633, 0.0762, 0.1469, 0.5367, 0.1292, -0.1134, -0.2971, 0.4541, 0.2716, 0.1651, -0.5822, 0.0469, 0.6625, 0.2706, -0.2480, -0.1637, -0.3571, 0.4635, -0.0525, -0.4621, -0.3360, 0.8150, -0.5412, 0.1163, 0.0629, -0.4554, -0.1559, 0.4217, 0.2554, 0.1023, -3.5666, 0.1057])" CHEMBL1200968 HYDROCORTISONE SODIUM PHOSPHATE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+] "tensor([-0.2572, -0.0631, 0.0739, 0.4203, 0.1117, -0.1780, -0.3112, 0.2628, 0.0822, 0.0421, -0.3646, -0.1316, 0.4715, 0.0582, -0.4096, -0.0731, -0.2317, 0.2183, -0.0153, -0.3392, -0.1941, 0.5110, -0.0279, -0.0479, -0.0326, -0.2234, -0.1307, 0.3066, 0.1174, -0.1000, -2.1722, 0.1110])" CHEMBL1200969 DUTASTERIDE C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F "tensor([-2.2625e-01, -6.1332e-04, 1.1544e-01, 2.5359e-01, 8.2551e-02, -1.3603e-01, -2.0469e-01, 3.7133e-01, -1.0254e-01, 8.0573e-03, -3.9709e-01, -7.2082e-02, 2.8745e-01, 7.6867e-02, -4.6259e-01, -6.7208e-02, -2.5374e-01, 2.0458e-01, -8.1023e-02, -2.5166e-01, -2.7506e-01, 4.7800e-01, -7.0183e-02, 1.6261e-02, 5.6607e-04, -2.1392e-01, -1.2146e-01, 3.0097e-01, 1.6234e-01, -2.2061e-01, -1.8826e+00, 8.3272e-02])" CHEMBL1200970 ETHOPROPAZINE HYDROCHLORIDE CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21.Cl "tensor([ 0.1623, 0.2720, 0.1883, 0.2771, 0.0102, -0.1931, -0.3102, 0.3454, 0.0590, 0.3829, -0.4359, 0.1366, 0.6102, 0.3173, -0.2915, 0.0162, -0.2199, 0.2446, -0.0046, -0.3879, -0.3884, 0.5986, -0.0409, 0.2298, 0.0968, -0.3661, -0.1644, 0.7020, 0.0604, -0.3291, -3.4222, 0.1375])" CHEMBL1200971 CEPHALOGLYCIN CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1 "tensor([-0.3020, 0.1355, 0.1846, 0.3870, 0.0378, -0.0422, -0.2430, 0.3349, 0.2397, 0.2395, -0.4718, -0.1490, 0.6271, 0.2786, -0.1509, -0.0837, -0.3740, 0.1616, -0.1513, -0.1415, -0.1683, 0.4135, -0.2861, 0.0927, 0.1092, -0.2954, -0.2235, 0.5578, 0.1578, -0.0555, -2.5911, 0.1136])" CHEMBL1200972 CHLOPHEDIANOL HYDROCHLORIDE CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl.Cl "tensor([-0.2079, -0.0430, -0.0422, 0.2431, -0.0572, 0.0589, -0.4053, 0.4838, 0.2422, -0.1042, -0.5580, -0.1668, 0.7956, 0.3080, -0.3326, -0.2104, -0.1722, 0.2470, -0.1061, -0.2564, -0.4350, 0.7435, -0.2821, 0.0124, -0.0290, -0.6227, -0.2439, 0.4416, 0.3850, -0.0709, -3.5742, 0.0811])" CHEMBL1200973 ESTRADIOL CYPIONATE C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1 "tensor([-0.1743, 0.2062, 0.1915, 0.3474, -0.0068, -0.0171, -0.1869, 0.2795, 0.1338, 0.1841, -0.3865, -0.2217, 0.4347, 0.1164, -0.3151, -0.0094, -0.4196, 0.2523, -0.2685, -0.4069, -0.1954, 0.5463, -0.1682, -0.0862, 0.0393, -0.4458, -0.2142, 0.2976, 0.0555, -0.0344, -2.4850, 0.2205])" CHEMBL1200974 CARBINOXAMINE MALEATE CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O "tensor([-0.1934, 0.0499, 0.2890, 0.2877, 0.0414, -0.0704, -0.1151, 0.2718, 0.1909, 0.0540, -0.4267, -0.0370, 0.5804, 0.2603, -0.2234, -0.1518, -0.3707, 0.2814, -0.0960, -0.2963, -0.1671, 0.7116, -0.3761, 0.0620, 0.0572, -0.3477, -0.1607, 0.2626, 0.2028, 0.1484, -2.6210, 0.0876])" CHEMBL1200975 CLOCORTOLONE PIVALATE C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C "tensor([-0.1812, 0.1114, -0.0807, 0.3611, 0.0831, -0.2117, -0.2886, 0.2974, 0.0035, 0.0308, -0.4242, 0.0349, 0.3282, 0.2762, -0.5582, -0.0373, -0.3333, 0.2353, -0.0288, -0.3466, -0.1043, 0.4842, -0.2410, 0.0197, 0.0268, -0.1239, -0.1210, 0.2962, 0.2484, -0.0469, -2.0493, 0.0031])" CHEMBL1200976 IDARUBICIN HYDROCHLORIDE CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O.Cl "tensor([-0.1066, 0.0833, 0.0287, 0.3808, 0.1325, 0.0262, -0.0105, 0.3456, 0.2515, 0.2702, -0.3930, -0.0309, 0.4700, 0.0778, -0.1234, -0.1154, -0.2587, 0.1769, 0.0324, -0.1008, 0.1568, 0.5632, -0.0456, -0.0417, 0.0187, -0.4636, -0.2089, 0.2035, 0.1001, 0.0228, -1.9173, 0.0154])" CHEMBL1200977 MILRINONE LACTATE CC(O)C(=O)O.Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1 "tensor([-0.1544, -0.0490, -0.0534, 0.4107, 0.0772, -0.0510, -0.4404, 0.5543, 0.1929, 0.1798, -0.5728, -0.0157, 0.7603, 0.3051, -0.4416, 0.0551, -0.3630, 0.3405, -0.0358, -0.3330, -0.3323, 0.6056, -0.2856, 0.0541, 0.0751, -0.2250, -0.2333, 0.6260, 0.5122, 0.0116, -3.3427, 0.1711])" CHEMBL1200979 DEXPANTHENOL CC(C)(CO)[C@@H](O)C(=O)NCCCO "tensor([-2.3140e-01, 7.0403e-02, 1.1914e-01, 6.7243e-01, -1.6465e-03, -2.5543e-01, -6.4806e-01, 5.5756e-01, 3.4762e-01, 4.3888e-01, -5.0929e-01, -1.9369e-01, 1.0185e+00, 3.9221e-01, -4.4379e-01, -1.9943e-01, -6.8161e-01, 5.6352e-01, -3.4655e-01, -7.6690e-01, -7.0096e-01, 8.1212e-01, -2.3371e-01, 1.4461e-01, 1.2827e-01, -6.0621e-01, -5.5062e-01, 9.7676e-01, 2.8707e-01, -1.2861e-01, -5.4530e+00, 1.9560e-01])" CHEMBL1200980 ESTROPIPATE C1CNCCN1.C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O "tensor([-0.1746, 0.1014, 0.1780, 0.3164, 0.0406, 0.0099, -0.0423, 0.1136, 0.1704, -0.0701, -0.1264, -0.1251, 0.3414, 0.1176, -0.3566, -0.0705, -0.2436, 0.3386, -0.1473, -0.3721, -0.1140, 0.2333, -0.1039, -0.1100, 0.0466, -0.2421, -0.2616, 0.1327, 0.1618, -0.0694, -1.6335, 0.0808])" CHEMBL1200981 EPIRUBICIN HYDROCHLORIDE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1.Cl "tensor([ 2.5335e-02, 1.1624e-01, -1.3664e-01, 1.5405e-01, 2.1251e-01, 8.7774e-02, -7.1645e-02, 2.5932e-01, 1.1861e-01, 1.3731e-01, -2.7146e-01, -1.5082e-01, 3.7667e-01, 1.0252e-01, -1.5271e-01, -6.4862e-02, -2.6601e-01, 2.2884e-01, 4.9617e-03, -1.3411e-01, -7.2925e-02, 5.9306e-01, -6.0213e-02, -5.4257e-04, -7.8413e-02, -3.4329e-01, -1.0391e-01, 2.8479e-01, 7.4351e-02, -3.6445e-01, -1.7345e+00, 1.1923e-01])" CHEMBL1200982 BUTABARBITAL SODIUM CCC(C)C1(CC)C(=O)[N-]C(=O)NC1=O.[Na+] "tensor([-1.0673e-01, 1.2457e-01, -4.7850e-03, 4.7233e-01, -2.7019e-01, -2.7555e-01, -4.7929e-01, 5.6996e-01, 1.2586e-01, 2.1421e-01, -6.1269e-01, 2.6419e-01, 9.9775e-01, 3.0726e-01, -5.1304e-01, 4.4654e-02, -3.5577e-01, 3.7276e-01, -2.1155e-01, -4.7266e-01, -2.7926e-01, 9.3247e-01, -2.2901e-01, 3.0704e-01, 2.3612e-02, -4.8862e-01, -2.4109e-01, 9.6841e-01, 3.6296e-01, -4.2947e-02, -4.9132e+00, 3.1074e-01])" CHEMBL1200983 GALLIUM NITRATE [N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Ga+3] "tensor([ 0.0855, 0.0275, -0.0341, -0.4078, -0.6267, -0.4094, -0.5598, -0.4112, -0.3338, 0.3146, -0.3716, 0.0856, 0.4291, 0.1116, 0.0904, 0.2610, 0.0195, 0.3557, 0.3704, -0.1299, 0.3538, 0.0855, 0.1679, -0.1416, 0.2022, 0.7967, 0.0983, -0.8048, 0.3168, -0.4481, -0.0406, -0.1324])" CHEMBL1200984 AMLODIPINE MALEATE CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=C(O)/C=C\C(=O)O "tensor([-0.0968, 0.1485, 0.0936, 0.3530, -0.0335, -0.0816, -0.2779, 0.2829, 0.1143, 0.1503, -0.4337, 0.0684, 0.4351, 0.1829, -0.2057, 0.1125, -0.2682, 0.1255, -0.0274, -0.0845, 0.0474, 0.3960, -0.2215, 0.2200, 0.1765, -0.0878, -0.1636, 0.4704, 0.0653, -0.0647, -2.0835, 0.1303])" CHEMBL1200986 HALOPERIDOL DECANOATE CCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1 "tensor([-1.9356e-01, -2.2890e-01, -5.5545e-02, 1.9714e-01, -1.4130e-01, 9.8098e-02, -1.0738e-01, 2.0077e-01, -1.7334e-02, 5.3219e-02, -2.2181e-01, -1.1021e-01, 4.3756e-01, 1.0513e-01, -2.0807e-01, 1.0615e-01, -1.5959e-01, 1.1967e-01, -1.1146e-01, -2.8663e-01, -1.2710e-01, 3.1327e-01, 3.7783e-02, 5.3759e-02, 1.4124e-01, -3.7418e-01, -2.7763e-01, 4.3966e-01, -1.6418e-02, 1.3642e-03, -2.0684e+00, 1.7990e-01])" CHEMBL1200987 EPROSARTAN MESYLATE CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1.CS(=O)(=O)O "tensor([-0.1442, -0.0201, 0.1937, 0.4814, 0.0978, -0.0087, -0.0529, 0.2801, 0.1631, 0.2273, -0.4739, 0.0562, 0.4344, 0.1985, -0.1851, -0.0543, -0.1494, 0.2415, 0.0213, -0.2182, -0.0394, 0.3636, -0.2469, 0.1172, -0.1009, -0.1316, -0.0676, 0.2113, 0.0915, 0.1700, -2.1784, 0.0155])" CHEMBL1200988 METHANTHELINE BROMIDE CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21.[Br-] "tensor([ 0.0479, 0.2363, 0.1713, 0.4176, -0.0769, -0.1923, -0.3718, 0.2635, 0.1279, 0.2883, -0.3900, 0.1242, 0.5660, 0.2523, -0.2300, 0.0322, -0.3197, 0.1181, -0.0163, -0.2481, -0.1120, 0.6372, -0.1542, 0.1628, 0.1984, -0.3458, -0.1876, 0.4750, 0.0911, 0.0830, -2.9933, 0.1593])" CHEMBL1200989 ALCLOMETASONE DIPROPIONATE CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl "tensor([-0.2753, 0.1137, 0.0698, 0.2234, 0.0601, -0.2172, -0.0858, 0.2042, -0.0050, 0.1136, -0.1701, 0.0179, 0.4329, 0.1029, -0.2030, 0.0131, -0.1299, 0.0184, -0.3099, -0.1503, -0.3028, 0.4883, 0.1961, 0.2019, 0.0507, -0.1321, -0.1509, 0.4253, 0.2601, 0.0716, -2.0313, 0.1798])" CHEMBL1200991 CARBENICILLIN INDANYL SODIUM CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] "tensor([-0.0645, -0.0475, 0.1641, 0.1361, 0.1227, -0.0429, 0.0778, 0.3049, 0.0625, 0.1962, -0.4916, 0.0759, 0.4917, 0.1172, -0.2189, -0.1004, -0.2838, 0.1385, -0.0649, -0.1288, -0.2277, 0.3740, -0.1338, -0.0216, -0.0413, -0.3643, -0.0800, 0.4566, 0.3126, -0.3448, -1.9467, 0.1560])" CHEMBL1200993 GALLAMINE TRIETHIODIDE CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC.[I-].[I-].[I-] "tensor([ 0.0021, 0.0761, 0.0346, 0.4409, 0.1577, -0.0098, -0.2262, 0.0031, -0.1515, 0.3876, 0.1822, -0.1078, 0.4250, -0.0350, -0.1523, -0.0461, -0.0897, 0.1567, 0.1738, -0.3650, -0.1111, 0.2055, -0.1178, 0.1464, -0.1194, -0.1291, 0.0241, 0.2994, -0.1843, -0.2731, -2.1083, 0.0667])" CHEMBL1200994 GALLIUM CITRATE GA 67 C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ga+3] "tensor([-0.1871, -0.3045, 0.2759, 0.7328, -0.0442, -0.0347, -0.3149, 0.2118, 0.5213, -0.2514, -0.6698, 0.0997, 0.6368, 0.4204, -0.4112, -0.6228, -0.3486, 0.3531, -0.0480, -0.2956, -0.4801, 0.4049, 0.0660, 0.0075, 0.2438, -1.0750, -0.4386, 0.8652, 0.2890, -0.1874, -4.3715, -0.0140])" CHEMBL1201 THIOTHIXENE CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1 "tensor([-0.0765, -0.0272, 0.0659, 0.2034, 0.0588, -0.0229, -0.0838, 0.3305, 0.1409, 0.1439, -0.3083, -0.0458, 0.4981, 0.2529, -0.3569, -0.2255, -0.2230, 0.2980, -0.0106, -0.3733, -0.3995, 0.4477, -0.2725, 0.0041, 0.0044, -0.3302, 0.0645, 0.5544, 0.2182, -0.3538, -2.4173, 0.0713])" CHEMBL1201000 NITROFURANTOIN SODIUM O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)[N-]1.[Na+] "tensor([-0.0072, 0.0782, 0.2283, -0.0443, 0.0051, -0.1112, 0.0395, -0.1335, 0.0143, 0.0821, -0.1056, -0.0777, 0.0509, 0.1137, -0.0496, -0.0435, -0.0968, -0.1035, 0.0049, -0.0089, 0.1253, 0.0667, -0.1590, -0.0481, 0.1584, 0.4494, 0.1385, -0.2145, -0.1268, 0.1270, 0.0165, -0.0080])" CHEMBL1201001 MECHLORETHAMINE HYDROCHLORIDE CN(CCCl)CCCl.Cl "tensor([-7.5043e-01, 9.3117e-02, 5.9462e-04, 1.3091e+00, -3.4410e-02, -4.0872e-02, -7.8658e-01, 9.7567e-01, 5.9595e-01, 3.5688e-01, -6.9835e-01, -4.5903e-01, 1.4705e+00, 4.3373e-01, -6.1164e-01, -4.6696e-01, -9.2602e-01, 9.1055e-01, -4.8536e-01, -1.1153e+00, -9.2713e-01, 1.6075e+00, -6.9854e-01, 4.1465e-02, 2.2004e-02, -1.0743e+00, -6.2379e-01, 1.4170e+00, 5.1795e-01, -3.6745e-01, -8.5340e+00, 2.5248e-01])" CHEMBL1201002 CARTEOLOL HYDROCHLORIDE CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2.Cl "tensor([-0.0821, 0.1193, 0.1341, 0.3220, 0.0849, -0.0221, -0.1425, 0.4633, 0.1906, 0.2654, -0.4880, 0.0149, 0.6408, 0.2256, -0.4224, -0.1908, -0.3313, 0.2352, 0.0160, -0.4541, -0.5633, 0.6243, -0.0564, -0.0600, 0.0678, -0.4673, -0.2619, 0.6958, 0.1473, -0.4686, -3.3821, 0.0324])" CHEMBL1201003 ELETRIPTAN HYDROBROMIDE Br.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 "tensor([ 0.0358, 0.0493, 0.4713, 0.0179, 0.2290, 0.2429, 0.3235, -0.0370, -0.0548, -0.0186, -0.0921, -0.0065, 0.1110, -0.0024, -0.0028, 0.0520, -0.1300, 0.2119, 0.2009, -0.0985, -0.1061, 0.3021, -0.1166, 0.0021, -0.1167, -0.1300, -0.0287, -0.2773, 0.0199, -0.2795, -0.6265, -0.0407])" CHEMBL1201005 CEFONICID SODIUM O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12.[Na+].[Na+] "tensor([ 0.1263, 0.0621, 0.0323, 0.0725, 0.1474, -0.0501, 0.0586, -0.0788, -0.0501, 0.1087, -0.0299, 0.0282, 0.1326, -0.0370, 0.0964, 0.1057, -0.0574, -0.0793, 0.0642, 0.0339, 0.0027, 0.0449, -0.0440, 0.0228, 0.0934, 0.1853, 0.0210, -0.0600, -0.1407, -0.0934, 0.1222, -0.0487])" CHEMBL1201006 PYRILAMINE MALEATE COc1ccc(CN(CCN(C)C)c2ccccn2)cc1.O=C(O)/C=C\C(=O)O "tensor([ 0.0552, 0.0688, 0.0641, 0.3132, 0.1722, -0.1461, -0.3094, 0.3594, 0.1308, 0.1998, -0.4468, 0.0889, 0.4410, 0.1999, -0.2479, -0.1433, -0.4990, 0.2949, 0.1101, -0.2178, -0.4803, 0.6788, -0.2920, 0.0944, 0.1278, -0.1964, -0.0623, 0.4491, 0.0567, -0.2968, -2.5030, 0.0149])" CHEMBL1201010 FLUDROCORTISONE ACETATE CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C "tensor([-1.9191e-01, 2.9097e-02, 1.7002e-03, 5.4783e-01, 2.3847e-02, -1.9881e-01, -2.0310e-01, 1.7396e-01, 1.5349e-01, -2.2411e-02, -1.8114e-01, -1.0877e-01, 4.4158e-01, 2.7651e-01, -4.8247e-01, -1.0490e-01, -3.1112e-01, 7.5706e-02, -1.4257e-01, -3.2444e-01, -1.8902e-01, 4.7153e-01, 7.0593e-02, -1.2501e-02, 6.3166e-02, -2.9419e-01, -2.8218e-01, 3.6173e-01, 2.1714e-01, -1.1908e-01, -2.3599e+00, 6.7466e-03])" CHEMBL1201011 QUINAPRIL HYDROCHLORIDE CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.Cl "tensor([-0.1079, 0.1825, 0.6040, 0.3893, -0.1330, -0.1394, 0.1303, 0.3054, 0.1978, 0.2560, -0.2908, 0.1134, 0.5373, 0.1573, -0.2062, 0.0327, -0.2138, 0.0547, -0.0724, -0.2215, 0.1448, 0.4793, -0.1855, 0.1286, 0.0444, -0.3894, -0.2327, 0.1947, 0.2635, 0.2380, -2.2859, 0.1034])" CHEMBL1201012 FLURANDRENOLIDE CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 "tensor([-0.2097, -0.0384, -0.0443, 0.3550, 0.0542, -0.0661, -0.1305, 0.3591, -0.0564, 0.1387, -0.4675, -0.0465, 0.3658, 0.1129, -0.3256, -0.1363, -0.2259, 0.1845, -0.0526, -0.2582, -0.3237, 0.4817, -0.2093, 0.1224, -0.0423, -0.3208, -0.2818, 0.4727, 0.3428, -0.1156, -2.3096, 0.2188])" CHEMBL1201013 OLSALAZINE SODIUM O=C([O-])c1cc(/N=N/c2ccc(O)c(C(=O)[O-])c2)ccc1O.[Na+].[Na+] "tensor([-0.0337, -0.1832, 0.1188, -0.3263, 0.1252, 0.0269, 0.0746, 0.0103, -0.1431, -0.0269, -0.2772, -0.0322, 0.0607, 0.0497, -0.1436, -0.0219, 0.0169, -0.0532, 0.0293, 0.0482, -0.0224, 0.0638, 0.0393, -0.1325, 0.0170, 0.2475, 0.3272, -0.0091, 0.0073, -0.2786, 0.0809, 0.0628])" CHEMBL1201014 PREDNISOLONE SODIUM PHOSPHATE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+] "tensor([-2.4086e-01, -5.1483e-02, 8.2759e-02, 3.8902e-01, 1.2528e-01, -1.9447e-01, -3.3243e-01, 2.6222e-01, 6.9479e-02, 4.2376e-02, -3.7855e-01, -9.7085e-02, 4.5248e-01, 8.4834e-02, -3.9192e-01, -8.1701e-02, -2.2609e-01, 2.0902e-01, -7.4832e-03, -3.4491e-01, -2.1886e-01, 5.1937e-01, -4.1183e-02, -5.2605e-02, 1.4620e-03, -2.1607e-01, -1.3617e-01, 2.8848e-01, 1.5050e-01, -9.0743e-02, -2.1766e+00, 1.1685e-01])" CHEMBL1201015 ALUMINUM ACETATE CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Al+3] "tensor([ 0.0690, 0.0238, 0.1110, 0.5455, 0.0956, 0.5223, -0.8850, 0.0805, 0.6378, 0.6108, 0.0541, -0.0489, 1.5663, 0.9431, -0.6182, -0.2012, -0.7201, 0.9040, 0.0123, -0.2197, -0.5975, 1.0849, -0.4929, 0.0797, 0.1386, -0.4336, 0.0635, 0.8163, 0.8227, -0.5485, -5.6638, 0.3240])" CHEMBL1201016 CEFPODOXIME PROXETIL COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1 "tensor([-0.2640, 0.1802, -0.0684, 0.2426, 0.0917, -0.0108, -0.2159, 0.2163, 0.1177, 0.0686, -0.3626, -0.2351, 0.3941, 0.2943, -0.1359, -0.0618, -0.3110, 0.2949, -0.0834, -0.3048, -0.2087, 0.3265, -0.2722, 0.2403, 0.0940, -0.0129, -0.1839, 0.4661, 0.0175, -0.0989, -1.9237, 0.0300])" CHEMBL1201018 CEFACLOR N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1.O "tensor([-0.2079, 0.0718, -0.0217, 0.2103, 0.3679, -0.1285, -0.3214, 0.3157, 0.2575, -0.0289, -0.1065, 0.2045, 0.2185, 0.0501, -0.2031, -0.1384, -0.0927, 0.1633, -0.0764, -0.3415, -0.2705, 0.1332, -0.2373, 0.0871, 0.1627, 0.0548, 0.1516, 0.1782, 0.1303, 0.1547, -1.6910, 0.1415])" CHEMBL1201019 CEFTIZOXIME SODIUM CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=CCS[C@H]12)c1csc(N)n1.[Na+] "tensor([-0.1514, 0.0794, -0.0063, 0.2092, 0.1567, -0.0797, -0.4401, 0.4255, 0.1479, 0.0508, -0.5825, -0.0599, 0.5554, 0.2064, -0.2589, -0.0320, -0.3906, 0.3023, -0.0573, -0.4508, -0.3620, 0.5407, -0.3754, 0.1947, 0.1488, -0.1898, -0.1933, 0.4711, 0.2070, -0.0685, -2.8139, 0.0768])" CHEMBL1201020 DISOPYRAMIDE PHOSPHATE CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C.O=P(O)(O)O "tensor([-0.1456, -0.0646, -0.0686, 0.1959, -0.0041, 0.0815, -0.2892, 0.2745, 0.2000, -0.0415, -0.3380, -0.2298, 0.6819, 0.2460, -0.2673, -0.0839, -0.1290, 0.2877, -0.0181, -0.2762, -0.2659, 0.4624, -0.2052, 0.0859, -0.1103, -0.2758, -0.2553, 0.2585, 0.1738, -0.0848, -2.4432, -0.0046])" CHEMBL1201022 PHENAZOPYRIDINE HYDROCHLORIDE Cl.Nc1ccc(/N=N/c2ccccc2)c(N)n1 "tensor([-0.0559, 0.0724, 0.2639, -0.2828, 0.2033, 0.0813, 0.0108, -0.0248, 0.1533, -0.1375, -0.2275, 0.0936, 0.2826, 0.1117, -0.1031, -0.0113, 0.0080, 0.1853, 0.3150, 0.2016, -0.2852, 0.2502, -0.0853, -0.1355, -0.0723, -0.2145, 0.1900, 0.1782, 0.2220, -0.5757, -0.9501, 0.0695])" CHEMBL1201023 ORPHENADRINE HYDROCHLORIDE Cc1ccccc1C(OCCN(C)C)c1ccccc1.Cl "tensor([-0.1909, 0.2568, 0.7061, 0.6548, 0.0327, -0.2626, -0.0875, 0.3772, 0.3098, 0.4323, -0.4707, 0.2045, 0.6552, 0.1529, -0.3894, -0.1241, -0.5961, 0.3705, -0.0446, -0.3897, 0.0118, 0.9454, -0.4199, -0.0479, 0.2565, -0.6031, -0.4699, 0.2099, 0.4658, 0.2742, -3.5203, 0.1939])" CHEMBL1201027 GLYCOPYRROLATE C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.[Br-] "tensor([-0.0519, 0.1916, 0.1641, 0.2754, 0.0633, -0.1150, -0.4383, 0.4423, 0.0177, 0.2148, -0.4760, -0.0866, 0.6131, 0.4222, -0.1896, 0.0558, -0.1977, 0.6138, -0.1720, -0.5290, -0.3161, 0.6758, -0.1803, 0.0211, 0.0557, -0.5041, -0.2191, 0.4870, 0.1876, -0.1113, -3.0548, 0.0314])" CHEMBL1201032 RIZATRIPTAN BENZOATE CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.O=C(O)c1ccccc1 "tensor([-0.1066, 0.0537, -0.0568, 0.3101, 0.0780, -0.1349, -0.3822, 0.3755, 0.2214, 0.0045, -0.3742, -0.0233, 0.5156, 0.1976, -0.2314, -0.1467, -0.3719, 0.3113, -0.1633, -0.2373, -0.2936, 0.5146, -0.2538, 0.0473, 0.1182, -0.1796, -0.1844, 0.4223, 0.1091, -0.0633, -2.5278, 0.0418])" CHEMBL1201033 IPODATE SODIUM CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)[O-])c1I.[Na+] "tensor([-0.1451, 0.0693, 0.0603, 0.3913, 0.2339, -0.0081, -0.1865, 0.4628, 0.2029, 0.1594, -0.6355, -0.1492, 0.7081, 0.2795, -0.3294, -0.3140, -0.4572, 0.4570, -0.0778, -0.4481, -0.3798, 0.8288, -0.1512, -0.0300, 0.0371, -0.4945, -0.0941, 0.6907, 0.1613, -0.5524, -3.7157, 0.1273])" CHEMBL1201035 BIPERIDEN HYDROCHLORIDE Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 "tensor([ 0.0587, 0.0553, -0.0727, -0.0212, 0.1048, -0.0322, -0.1536, 0.1266, 0.0620, -0.0017, 0.0119, 0.1436, 0.0918, 0.0139, -0.0680, 0.0805, -0.1896, 0.1448, -0.0851, -0.0765, -0.2187, 0.1345, -0.0316, 0.0026, 0.2214, -0.1798, -0.1659, 0.0014, 0.0352, 0.0083, -0.6378, -0.0231])" CHEMBL1201037 EFLORNITHINE HYDROCHLORIDE Cl.NCCCC(N)(C(=O)O)C(F)F.O "tensor([-3.4864e-01, 1.2466e-01, -2.0213e-02, 3.6852e-01, 1.1465e-01, 8.6307e-02, -4.3065e-01, 5.0779e-02, 3.3385e-01, -1.6507e-01, -1.6655e-01, 7.0950e-02, 1.7027e-01, -4.6824e-02, -5.4343e-02, 9.0931e-02, -5.2104e-02, 2.2618e-01, 2.3461e-01, -9.1251e-04, -1.4037e-01, -4.5609e-04, -7.0488e-02, -8.4060e-02, 2.0694e-01, -1.1471e-01, -1.9899e-01, 9.8954e-02, 1.2432e-01, 2.6204e-02, -1.2153e+00, 4.0261e-02])" CHEMBL1201038 ACRISORCIN CCCCCCc1ccc(O)cc1O.Nc1c2ccccc2nc2ccccc12 "tensor([-0.1081, 0.0727, 0.3894, 0.1798, -0.1443, 0.0317, -0.1063, 0.1056, 0.2870, 0.1488, -0.4479, 0.0086, 0.5344, 0.1228, -0.1434, 0.1187, -0.0359, 0.0797, -0.0414, -0.0693, 0.0216, 0.6650, -0.1412, 0.0030, -0.1024, -0.5801, -0.2021, 0.3320, 0.2967, 0.1339, -2.6880, 0.2280])" CHEMBL1201039 BENZTHIAZIDE NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O "tensor([ 0.0985, 0.0357, 0.5106, 0.2285, 0.1674, -0.0655, 0.2766, 0.1784, 0.2543, -0.0903, -0.1369, 0.0328, 0.3532, 0.1125, -0.2339, -0.1110, -0.4082, 0.2053, 0.0646, -0.0701, -0.0801, 0.3992, -0.0495, -0.0444, -0.1248, -0.1323, 0.0992, 0.1581, 0.0247, -0.2448, -1.5657, 0.1704])" CHEMBL1201041 AZLOCILLIN SODIUM CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] "tensor([-0.1774, 0.0233, 0.1068, 0.2252, 0.0347, -0.0735, -0.0757, 0.2652, 0.1826, 0.2071, -0.3682, -0.0582, 0.5052, 0.1293, -0.2385, -0.0173, -0.3603, 0.1057, -0.1751, -0.1756, -0.1639, 0.3321, -0.1945, 0.0386, 0.0546, -0.2893, -0.2208, 0.5165, 0.3555, -0.1809, -2.1546, 0.1212])" CHEMBL1201042 ETIDRONATE DISODIUM CC(O)(P(=O)([O-])O)P(=O)([O-])O.[Na+].[Na+] "tensor([-0.5564, 0.1573, 0.1037, 0.7290, -0.0299, -0.1090, -0.6511, 0.6855, 0.3091, 0.2964, -0.6541, -0.2861, 1.1942, 0.4034, -0.6481, -0.2381, -0.5125, 0.2948, -0.1726, -0.7746, -0.3714, 1.0401, -0.3515, 0.0091, 0.1422, -0.6252, -0.4976, 1.1461, 0.5871, -0.5143, -5.7744, 0.2059])" CHEMBL1201043 CEPHAPIRIN SODIUM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1.[Na+] "tensor([-0.0837, 0.1025, 0.1241, 0.3848, 0.1610, -0.0270, -0.1863, 0.3664, 0.0592, 0.3101, -0.3672, -0.0733, 0.5431, 0.2194, -0.1037, -0.0513, -0.4476, 0.1904, 0.0613, -0.1888, -0.4273, 0.4233, -0.2607, 0.0903, 0.1015, -0.2697, -0.1109, 0.6853, 0.1030, -0.4888, -2.4805, 0.1240])" CHEMBL1201044 DAPIPRAZOLE HYDROCHLORIDE Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1.Cl "tensor([-0.2758, 0.1474, 0.5669, 0.6123, -0.0453, -0.1820, 0.0532, 0.2266, 0.3616, 0.3582, -0.1909, -0.0982, 0.5779, 0.2897, -0.3229, -0.0932, -0.3954, 0.2837, -0.0900, -0.5482, 0.0640, 0.5905, -0.3714, -0.0063, 0.0876, -0.4548, -0.4701, 0.3255, 0.3330, 0.1828, -2.9569, 0.0948])" CHEMBL1201045 ACETRIZOATE SODIUM CC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I.O.[Na+] "tensor([-9.5267e-02, -5.7138e-02, 1.4631e-01, 4.2910e-01, 2.0802e-01, -1.4893e-01, -3.6486e-01, 5.2714e-01, 2.2718e-01, 2.3875e-01, -7.2379e-01, -1.2057e-01, 8.7527e-01, 2.3158e-01, -6.0277e-01, -1.0972e-01, -4.9814e-01, 4.2643e-01, 4.2584e-02, -4.4981e-01, -3.4224e-01, 9.0494e-01, -4.0247e-03, -7.1764e-03, 3.3202e-03, -5.2462e-01, -1.8826e-01, 8.8818e-01, 3.0889e-01, -4.3606e-01, -4.1014e+00, 1.3996e-01])" CHEMBL1201046 CEFORANIDE NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 "tensor([-0.1703, 0.2076, 0.2244, 0.3858, 0.1450, -0.0195, -0.0192, 0.1132, 0.2900, -0.0770, -0.1090, 0.0575, 0.2304, 0.1099, -0.0626, -0.1211, -0.0765, 0.0229, -0.0120, -0.1210, -0.0205, 0.1662, -0.1428, -0.0041, 0.0556, -0.0370, -0.0352, 0.0821, 0.0144, 0.1466, -1.1333, 0.0372])" CHEMBL1201047 ANILERIDINE HYDROCHLORIDE CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1.Cl "tensor([-0.0795, 0.0211, 0.3704, 0.3324, -0.0887, -0.0282, -0.0757, 0.2715, 0.0799, 0.1913, -0.3095, 0.0904, 0.6457, 0.1933, -0.2331, 0.1291, -0.2750, 0.2184, -0.0246, -0.2536, 0.0618, 0.6905, -0.1852, 0.1249, 0.1611, -0.4842, -0.2692, 0.4023, 0.0710, 0.1517, -2.8709, 0.1697])" CHEMBL1201048 DROMOSTANOLONE PROPIONATE CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H](C)C[C@]4(C)[C@H]3CC[C@]12C "tensor([-0.3504, 0.0806, -0.0290, 0.4502, -0.1923, 0.1038, -0.1841, 0.5888, -0.0122, 0.1988, -0.4397, 0.0273, 0.4119, 0.0449, -0.3114, -0.0938, -0.0221, 0.0338, -0.1051, -0.3329, -0.1871, 0.4262, 0.0426, 0.0600, 0.1106, -0.5052, -0.4002, 0.5391, 0.2071, -0.1173, -2.9851, 0.2126])" CHEMBL1201049 ECONAZOLE NITRATE Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O "tensor([ 0.0722, 0.1055, 0.0924, -0.0090, 0.0268, -0.1489, -0.1364, 0.0074, -0.1533, 0.2489, -0.2382, 0.1362, 0.1180, -0.0687, 0.1101, 0.0170, -0.0175, 0.0930, 0.0825, -0.0495, 0.0286, -0.0227, 0.0490, -0.1482, 0.1811, 0.1427, 0.0502, -0.2395, -0.0751, 0.1911, 0.0604, 0.0549])" CHEMBL1201050 PEMIROLAST POTASSIUM Cc1cccn2c(=O)c(-c3nnn[n-]3)cnc12.[K+] "tensor([-0.2637, 0.1738, 0.0953, 0.5849, 0.1314, -0.2264, -0.6924, 0.5436, 0.2844, 0.2687, -0.8058, -0.0278, 0.8532, 0.2632, -0.3776, -0.1310, -0.6584, 0.3499, -0.1817, -0.3318, -0.3248, 0.7782, -0.3701, 0.0891, 0.3072, -0.2765, -0.3582, 0.8138, 0.2524, -0.2266, -4.1098, 0.2570])" CHEMBL1201051 CIMETIDINE HYDROCHLORIDE CN/C(=N\CCSCc1nc[nH]c1C)NC#N.Cl "tensor([-0.3012, 0.2629, 0.5482, 0.6619, -0.0996, -0.1568, -0.1032, 0.6268, 0.3264, 0.2011, -0.3207, -0.1659, 0.7375, 0.1985, -0.3895, -0.0145, -0.7646, 0.3951, -0.2364, -0.5257, -0.1455, 0.9098, -0.4917, 0.1401, 0.2173, -0.4807, -0.6074, 0.5440, 0.5781, 0.0553, -4.1522, 0.1534])" CHEMBL1201052 MESORIDAZINE BESYLATE CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21.O=S(=O)(O)c1ccccc1 "tensor([ 8.5188e-03, 5.8099e-02, 1.8769e-01, 6.9059e-02, 1.1509e-01, -3.5581e-02, -1.5370e-02, 3.2716e-01, 1.2321e-01, 1.8146e-01, -3.9873e-01, -5.0545e-02, 3.6661e-01, 2.0317e-01, -2.2923e-01, -9.3495e-02, -1.8049e-01, 1.8256e-01, 1.9819e-04, -3.2232e-01, -4.0515e-01, 3.1415e-01, -2.2992e-01, 8.1913e-02, -5.8319e-02, -2.5741e-01, -5.0932e-03, 4.3279e-01, 1.5699e-01, -6.3115e-01, -1.9958e+00, 9.7514e-03])" CHEMBL1201054 SELENOMETHIONINE SE 75 C[75Se]CC[C@H](N)C(=O)O "tensor([-9.1194e-01, 1.3545e-01, -1.4227e-01, 1.2378e+00, -5.5551e-02, -1.0433e-01, -6.3657e-01, 1.1086e+00, 4.7873e-01, 2.1872e-01, -8.5941e-01, -2.7766e-01, 1.5407e+00, 3.3000e-01, -9.2631e-01, -3.6987e-01, -8.5940e-01, 9.4921e-01, -3.3572e-01, -1.1964e+00, -9.8399e-01, 1.8721e+00, -8.0450e-01, 1.9912e-01, 7.1419e-03, -1.0431e+00, -3.6263e-01, 1.3533e+00, 7.1383e-01, -3.4222e-01, -8.4375e+00, 1.2848e-01])" CHEMBL1201056 SULFACYTINE CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O "tensor([-1.4610e-04, -1.3544e-02, 2.7379e-01, 1.6110e-01, -1.2436e-01, -1.7690e-01, -9.9397e-02, 5.4772e-01, 4.7123e-02, 1.6049e-01, -5.5035e-01, 1.7697e-01, 7.5594e-01, 3.2453e-01, -5.5874e-01, 7.6713e-02, -3.5043e-01, 3.4396e-01, 1.3772e-02, -3.7106e-01, -3.6357e-01, 7.5215e-01, 4.1824e-02, 1.1672e-01, 4.6299e-02, -3.1808e-01, -5.7021e-02, 9.7527e-01, 2.2108e-01, -5.5151e-01, -3.9014e+00, 2.1119e-01])" CHEMBL1201057 CILASTATIN SODIUM CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)[O-].[Na+] "tensor([-0.2445, 0.0293, -0.0053, 0.4739, -0.0183, -0.1039, -0.3751, 0.4211, 0.1560, 0.2052, -0.3756, -0.0660, 0.5109, 0.1014, -0.3514, -0.0188, -0.3589, 0.2845, -0.0378, -0.4813, -0.3957, 0.5171, -0.2452, 0.1389, 0.1642, -0.3264, -0.2559, 0.5539, 0.1554, -0.0936, -2.9467, 0.0765])" CHEMBL1201058 POTASSIUM ACETATE CC(=O)[O-].[K+] "tensor([ -0.8659, 0.3088, 0.4333, 1.8379, -0.2013, -0.3611, -1.8406, 1.5974, 0.9318, 0.5691, -2.0026, -0.4761, 3.0647, 0.8124, -1.4133, -0.3469, -1.5889, 1.1041, -0.3621, -1.6914, -1.3993, 3.0345, -0.8624, 0.0278, 0.2328, -1.9984, -1.3642, 2.6796, 1.2925, -0.7053, -15.3276, 0.7523])" CHEMBL1201059 CHLOROGUANIDE HYDROCHLORIDE CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1.Cl "tensor([-0.0488, 0.1270, 0.1481, 0.4623, -0.0546, -0.4003, -0.6973, 0.7027, 0.3193, 0.1955, -0.6554, 0.0404, 0.7056, 0.2894, -0.5687, 0.0725, -0.7080, 0.3714, -0.2142, -0.3828, -0.4250, 0.9483, -0.1092, 0.0483, 0.3152, -0.2686, -0.3368, 0.8259, 0.3531, -0.0809, -4.1654, 0.0802])" CHEMBL1201060 LOXAPINE HYDROCHLORIDE CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.Cl "tensor([-0.0384, 0.1029, 0.1718, 0.1620, 0.1007, 0.0195, -0.2521, 0.2934, 0.0613, 0.1382, -0.5292, -0.0632, 0.5707, 0.1335, -0.1426, -0.0677, -0.2309, 0.3331, -0.0850, -0.3189, -0.6314, 0.8079, -0.3545, 0.0469, -0.1032, -0.5355, -0.0962, 0.5509, 0.2728, -0.3026, -3.0790, 0.1722])" CHEMBL1201061 LEVALBUTEROL HYDROCHLORIDE CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.Cl "tensor([-0.2429, 0.1402, -0.0497, 0.7036, 0.1127, -0.2638, -0.4877, 0.6002, 0.2691, 0.3463, -0.7660, 0.1119, 0.8071, 0.1590, -0.4720, -0.1598, -0.5032, 0.4032, -0.1266, -0.4737, -0.5272, 0.7375, -0.2711, 0.0169, 0.0821, -0.3868, -0.2400, 0.8127, 0.2791, 0.0410, -4.1537, 0.1408])" CHEMBL1201063 PROPAFENONE HYDROCHLORIDE CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1.Cl "tensor([ 0.0699, 0.1719, 0.1063, 0.3207, -0.0362, -0.1526, -0.1824, 0.4294, 0.0482, 0.2718, -0.4300, 0.2528, 0.5177, 0.1409, -0.2712, 0.0118, -0.2082, 0.1503, -0.0718, -0.2807, -0.4342, 0.4837, 0.0567, 0.1395, 0.0478, -0.4224, -0.2066, 0.5932, 0.1303, -0.3149, -2.9890, 0.1310])" CHEMBL1201064 FLUOROMETHOLONE ACETATE CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C "tensor([-0.2928, 0.0381, 0.0415, 0.3062, 0.0876, -0.1744, -0.2355, 0.3403, 0.1170, 0.0890, -0.3346, 0.0475, 0.4574, 0.1249, -0.5739, -0.0544, -0.2303, 0.1562, -0.1497, -0.3858, -0.1302, 0.4504, -0.1050, 0.0502, 0.1385, -0.3195, -0.1635, 0.3223, 0.2068, -0.0757, -2.3594, 0.0221])" CHEMBL1201065 THIAMYLAL SODIUM C=CCC1(C(C)CCC)C(=O)N=C([S-])NC1=O.[Na+] "tensor([-0.3063, 0.0907, 0.1171, 0.3680, 0.0626, 0.0468, -0.3309, 0.3267, 0.3036, -0.0026, -0.4988, 0.0410, 0.4430, 0.2113, -0.2283, -0.1087, -0.3083, 0.3238, -0.1309, -0.3036, -0.3452, 0.3425, -0.2241, 0.0718, 0.3310, -0.4627, -0.4603, 0.4821, 0.1897, -0.2796, -2.4482, 0.0344])" CHEMBL1201066 VENLAFAXINE HYDROCHLORIDE COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.Cl "tensor([-9.3243e-02, 6.9963e-02, -4.4834e-04, 5.7284e-01, 2.3419e-01, -1.3192e-01, -6.0029e-01, 4.9493e-01, 2.4631e-01, 2.9053e-01, -6.4597e-01, 6.1017e-02, 5.1959e-01, 1.0768e-01, -2.8668e-01, -7.4940e-02, -5.5165e-01, 4.5608e-01, -9.2131e-02, -4.7129e-01, -5.1682e-01, 7.7449e-01, -3.8649e-01, 6.1577e-02, 2.6643e-01, -3.8294e-01, -2.1263e-01, 5.0472e-01, 9.6566e-02, -4.5610e-02, -3.5491e+00, 6.4812e-02])" CHEMBL1201067 BIPERIDEN LACTATE CC(O)C(=O)O.OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 "tensor([-0.0189, 0.0204, -0.0851, 0.2740, -0.0662, -0.1377, -0.2818, 0.3995, 0.1850, 0.1418, -0.3049, 0.0766, 0.4803, 0.1131, -0.3072, 0.0363, -0.3504, 0.2630, -0.1422, -0.3344, -0.3320, 0.5566, -0.1238, 0.0522, 0.1531, -0.3808, -0.2817, 0.4574, 0.1612, 0.0123, -2.5362, 0.0665])" CHEMBL1201068 PROPIOMAZINE HYDROCHLORIDE CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2.Cl "tensor([ 0.0058, 0.0046, 0.0366, 0.1025, -0.1291, -0.0625, -0.0825, 0.3533, 0.1039, 0.1965, -0.4507, 0.1267, 0.6714, 0.4060, -0.3787, -0.1824, -0.1629, 0.1763, -0.0402, -0.2091, -0.2476, 0.5305, 0.0439, 0.0665, -0.0325, -0.4578, -0.0739, 0.7611, 0.2582, -0.2540, -3.0969, 0.2265])" CHEMBL1201071 TETRACYCLINE PHOSPHATE COMPLEX CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.O=P(O)(O)O "tensor([-0.1930, 0.0711, -0.0027, 0.3503, 0.1938, -0.0875, -0.2498, 0.2711, 0.1196, -0.0090, -0.4138, -0.0431, 0.4793, 0.1016, -0.0544, 0.0446, -0.1699, 0.1944, -0.1437, -0.2476, -0.2314, 0.3788, -0.1582, 0.1320, 0.1262, -0.0929, 0.0019, 0.2924, 0.1900, -0.1887, -1.9063, 0.0327])" CHEMBL1201073 SUCCIMER O=C(O)[C@H](S)[C@H](S)C(=O)O "tensor([-0.3005, 0.0633, -0.1797, 0.0327, 0.0770, -0.1542, 0.0121, 0.1384, -0.0640, 0.3344, -0.2629, -0.0944, 0.0152, -0.1055, -0.0798, 0.0630, -0.0698, -0.1176, -0.0829, 0.1616, -0.0753, 0.0267, -0.0574, -0.0082, 0.0366, 0.8625, 0.2888, -0.1705, -0.1081, 0.0114, -0.1082, -0.0751])" CHEMBL1201075 IOXILAN CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I "tensor([-0.0835, 0.1312, -0.1835, 0.3615, 0.1807, -0.0965, -0.0135, 0.3986, 0.1526, 0.2029, -0.2543, -0.0280, 0.4582, 0.2289, -0.2912, -0.1082, -0.2652, 0.2685, -0.0482, -0.3715, -0.1791, 0.4225, -0.0242, 0.0726, 0.0338, -0.2759, -0.2439, 0.4974, 0.2082, -0.3701, -2.2431, 0.0114])" CHEMBL1201078 INDIUM IN 111 CHLORIDE Cl[In](Cl)Cl "tensor([-1.1206e-01, 3.8266e-01, -5.1135e-01, -7.1065e-01, -9.6760e-01, -1.5547e-01, -3.7466e-01, 5.8634e-04, -8.8519e-01, 1.7176e+00, -7.4576e-01, -2.7490e-01, 5.8648e-01, 3.0595e-01, 6.2332e-01, 1.7660e-01, 1.1009e-01, 3.6764e-01, 4.3904e-01, 2.1794e-01, 2.3655e-01, -6.8857e-02, 4.8113e-01, -7.0216e-01, 3.9682e-01, 9.7644e-01, -2.9099e-02, -7.6233e-01, 2.6188e-02, -1.5883e-01, -5.9496e-01, 1.5997e-01])" CHEMBL1201080 TRIMETHOPRIM HYDROCHLORIDE COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.Cl "tensor([-0.1805, 0.1596, 0.6453, 0.1972, 0.1581, 0.0548, 0.0711, 0.3957, 0.1630, 0.3693, -0.7197, 0.0866, 0.6522, 0.2034, -0.3889, -0.2478, -0.6305, 0.4698, -0.1296, -0.4220, -0.3554, 0.7636, -0.2866, -0.0174, 0.0609, -0.4589, -0.1099, 0.3935, 0.3455, -0.1047, -3.3273, 0.1990])" CHEMBL1201081 METHYLPREDNISOLONE SODIUM SUCCINATE C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)CCC(=O)[O-])[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12.[Na+] "tensor([-0.0511, 0.0787, -0.0059, 0.3317, 0.0301, -0.1706, -0.1118, 0.2387, 0.1165, -0.0875, -0.1218, -0.0291, 0.4048, 0.0678, -0.2136, 0.0548, -0.2269, 0.1291, -0.2791, -0.1695, -0.2941, 0.6359, -0.0378, -0.0217, -0.0049, -0.1648, -0.2598, 0.3883, 0.3854, -0.0423, -1.9421, 0.2512])" CHEMBL1201082 FLUOXETINE HYDROCHLORIDE CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.Cl "tensor([-0.1694, 0.0248, 0.1569, 0.2529, 0.1290, -0.2289, -0.1584, 0.5694, 0.0415, 0.0921, -0.6029, 0.1932, 0.5257, 0.1477, -0.3762, -0.1625, -0.4153, 0.4058, -0.2138, -0.4381, -0.6069, 0.6938, -0.1992, 0.0313, 0.1020, -0.4266, -0.0975, 0.6177, 0.3173, -0.3534, -3.2045, 0.1530])" CHEMBL1201083 SODIUM IODIDE I 123 [123I-].[Na+] "tensor([-0.6819, 0.7246, -0.5392, 0.1406, -0.3254, -0.3504, -1.8314, -0.1555, -1.5617, 1.0057, -0.9023, 0.4435, 1.0689, 0.7001, 0.6618, -0.6502, -0.4638, -0.2512, 0.1517, 0.8463, -0.0031, -0.0388, 0.3432, -1.3037, 0.9778, 0.1231, -0.1417, -1.4543, 1.2143, -0.6657, 0.8496, 0.3976])" CHEMBL1201084 SODIUM IODIDE I 131 [131I-].[Na+] "tensor([-0.6819, 0.7246, -0.5392, 0.1406, -0.3254, -0.3504, -1.8314, -0.1555, -1.5617, 1.0057, -0.9023, 0.4435, 1.0689, 0.7001, 0.6618, -0.6502, -0.4638, -0.2512, 0.1517, 0.8463, -0.0031, -0.0388, 0.3432, -1.3037, 0.9778, 0.1231, -0.1417, -1.4543, 1.2143, -0.6657, 0.8496, 0.3976])" CHEMBL1201087 CABERGOLINE C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 "tensor([-0.1732, 0.1972, 0.0903, 0.2038, -0.0425, 0.0498, 0.0456, 0.1446, 0.0751, 0.0223, -0.1237, 0.0976, 0.2147, 0.0032, -0.2631, -0.0126, -0.1778, 0.2576, -0.0100, -0.2768, -0.2287, 0.4121, -0.1520, 0.0620, 0.2093, -0.3598, -0.1897, 0.2331, 0.1366, 0.0478, -1.2230, 0.0427])" CHEMBL1201089 DIPHENHYDRAMINE CITRATE CN(C)CCOC(c1ccccc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O "tensor([-0.1049, 0.0740, 0.1037, 0.4572, 0.0629, -0.0957, -0.2284, 0.2980, 0.2271, 0.1178, -0.4110, 0.0042, 0.4320, 0.2390, -0.1258, -0.1781, -0.3044, 0.2308, -0.0105, -0.2175, -0.3038, 0.4813, -0.2610, 0.0146, 0.0456, -0.2304, -0.1313, 0.3599, 0.0957, 0.0736, -2.2772, 0.0194])" CHEMBL1201093 METHYL AMINOLEVULINATE HYDROCHLORIDE COC(=O)CCC(=O)CN.Cl "tensor([-0.5230, 0.3440, 0.0628, 0.9853, 0.0822, -0.0515, -0.8622, 0.7732, 0.6709, 0.0642, -0.8281, -0.3043, 1.3500, 0.2898, -0.4118, -0.2168, -0.8881, 0.6777, -0.5423, -0.7684, -0.7107, 1.2905, -0.5648, 0.0436, 0.1723, -0.7345, -0.6204, 1.1824, 0.1242, -0.4048, -6.9134, 0.1212])" CHEMBL1201094 COBALTOUS CHLORIDE CO 60 Cl[Co]Cl "tensor([-0.0365, 0.4595, -0.6188, -0.8996, -1.2877, -0.2303, -0.5231, -0.0261, -1.0868, 2.2931, -0.9958, -0.3147, 0.7633, 0.3054, 0.8324, 0.2624, 0.1053, 0.5189, 0.5457, 0.3174, 0.2982, -0.1282, 0.6217, -0.9692, 0.4769, 1.2252, 0.0061, -1.0400, -0.0684, -0.1368, -0.8856, 0.2129])" CHEMBL1201095 CHLORMERODRIN HG 197 COC(CNC(=O)N)C[Hg+].[Cl-] "tensor([-0.3899, 0.3893, 0.1425, 0.6760, 0.1937, -0.1441, -0.9307, 0.7900, 0.5345, 0.1063, -0.7587, -0.1983, 1.0759, 0.3679, -0.5778, -0.1368, -0.7579, 0.6885, -0.3629, -1.1470, -0.8007, 1.4921, -0.6762, 0.1281, 0.4112, -0.7870, -0.5290, 0.9421, 0.3059, -0.4208, -6.9510, 0.0338])" CHEMBL1201096 KRYPTON KR 81M [81Kr] "tensor([-0.0828, 0.2465, -0.0210, -0.1769, 0.0739, 0.0479, -0.0576, -0.0237, -0.1084, 0.2079, 0.0730, -0.0896, -0.1729, 0.1077, -0.0782, 0.0198, -0.0120, -0.0314, 0.0057, -0.1489, -0.0162, 0.0719, 0.0498, 0.0905, 0.2391, 0.1253, 0.0241, 0.0196, 0.3325, -0.0932, -0.2671, 0.0484])" CHEMBL1201098 CEFOTETAN DISODIUM CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)[O-])S2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21.[Na+].[Na+] "tensor([-0.0850, 0.1116, 0.0427, 0.2461, 0.1895, -0.0732, -0.3090, 0.1830, 0.0655, 0.2205, -0.3844, -0.0348, 0.4268, 0.1044, -0.0750, 0.0072, -0.3375, 0.2610, -0.1417, -0.3055, -0.2529, 0.3201, -0.2289, 0.1972, 0.2072, -0.0965, -0.0841, 0.4826, -0.0352, -0.2513, -1.8377, 0.0314])" CHEMBL1201099 CODEINE PHOSPHATE COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314.O.O=P(O)(O)O "tensor([-0.2827, 0.0609, 0.0393, 0.3299, 0.0742, -0.0184, -0.3804, 0.4926, 0.0862, 0.1817, -0.4363, -0.1684, 0.3676, 0.0932, -0.3867, -0.0315, -0.2188, 0.3920, 0.0588, -0.3011, -0.3504, 0.5944, -0.3537, 0.1543, 0.0940, -0.2957, -0.1123, 0.4468, 0.1176, -0.0692, -2.5804, -0.0200])" CHEMBL1201101 TESTOSTERONE CYPIONATE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1 "tensor([-0.2469, -0.0105, 0.0176, 0.4296, 0.0977, -0.0894, -0.2250, 0.2435, 0.1386, 0.1065, -0.3123, -0.2308, 0.3876, 0.1570, -0.3607, -0.0372, -0.3038, 0.2854, -0.1761, -0.3686, -0.2393, 0.5541, -0.0145, -0.0796, 0.0148, -0.3253, -0.2310, 0.3486, 0.0111, -0.1075, -2.3661, 0.1143])" CHEMBL1201102 TRIFLUPROMAZINE HYDROCHLORIDE CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.Cl "tensor([-0.0535, 0.0827, 0.1194, 0.3153, 0.1729, -0.0769, -0.2860, 0.4079, 0.1791, 0.2223, -0.6004, -0.0255, 0.4901, 0.2273, -0.2495, -0.1299, -0.3201, 0.3541, -0.0728, -0.3667, -0.4409, 0.5530, -0.3863, 0.1315, 0.0461, -0.3128, -0.0626, 0.5642, 0.1768, -0.3978, -2.9665, 0.1088])" CHEMBL1201103 METHOXAMINE HYDROCHLORIDE COc1ccc(OC)c(C(O)C(C)N)c1.Cl "tensor([-2.6395e-01, 2.0745e-01, 5.7506e-02, 6.1848e-01, 2.6187e-01, -1.5976e-01, -7.4579e-01, 6.5415e-01, 3.1655e-01, 2.6304e-01, -8.6572e-01, 4.1125e-03, 8.1797e-01, 2.3825e-01, -3.4042e-01, -1.8606e-01, -6.8155e-01, 5.6457e-01, -3.0170e-01, -4.6811e-01, -5.0915e-01, 9.9050e-01, -5.4700e-01, 6.4301e-02, 2.5236e-01, -4.4461e-01, -2.3601e-01, 7.4214e-01, 2.5632e-01, -2.0452e-01, -4.6804e+00, 1.4749e-01])" CHEMBL1201104 METHENAMINE HIPPURATE C1N2CN3CN1CN(C2)C3.O=C(O)CNC(=O)c1ccccc1 "tensor([-1.1895e-02, 1.0393e-01, -5.3127e-02, 4.7143e-01, -7.2591e-04, -4.1201e-02, -2.6910e-01, 1.6949e-01, 1.2428e-01, -1.3679e-01, 1.5366e-01, 7.6173e-02, 4.9007e-01, 1.6917e-01, -2.2221e-01, -7.7362e-02, -4.0380e-01, 3.8739e-01, 2.4395e-01, -2.2596e-01, -2.8771e-01, 5.9431e-01, -2.6736e-01, 1.5691e-01, 4.5078e-01, -3.7367e-01, -4.1309e-01, 4.8739e-01, -9.6242e-02, -1.8646e-01, -2.2445e+00, -7.4692e-02])" CHEMBL1201108 CONIVAPTAN HYDROCHLORIDE Cc1nc2c([nH]1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1-2.Cl "tensor([-0.0062, 0.0667, 0.3345, 0.0709, 0.0349, -0.0760, -0.0628, 0.2059, 0.1861, 0.0611, -0.4333, 0.0150, 0.4387, 0.2002, -0.1790, 0.0149, -0.3263, 0.1756, -0.0778, -0.0738, 0.0594, 0.6130, -0.2464, -0.0575, 0.1768, -0.3575, -0.2643, 0.0784, 0.2146, 0.1951, -1.8280, 0.1143])" CHEMBL1201109 DESONIDE CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 "tensor([-0.1566, -0.0776, 0.0377, 0.3579, 0.0891, -0.0258, -0.2271, 0.3521, -0.0224, 0.1495, -0.4669, -0.1060, 0.3789, 0.1701, -0.2642, -0.1228, -0.1976, 0.1509, -0.0348, -0.2533, -0.3136, 0.4272, -0.1977, 0.0689, -0.0105, -0.3364, -0.3557, 0.4836, 0.3438, -0.1667, -2.4103, 0.2337])" CHEMBL1201110 VALACYCLOVIR HYDROCHLORIDE CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21.Cl "tensor([-0.2974, 0.1631, -0.0425, 0.4986, -0.0704, -0.1617, -0.3624, 0.4289, 0.1690, 0.1652, -0.2806, -0.1166, 0.5953, 0.2121, -0.3941, 0.0458, -0.4231, 0.3540, -0.0959, -0.5053, -0.1864, 0.5688, -0.2367, 0.2468, 0.2371, -0.1783, -0.3539, 0.7263, 0.2027, -0.2210, -3.0768, 0.1098])" CHEMBL1201112 NELARABINE COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O "tensor([ 0.0245, 0.2048, 0.1572, 0.3414, 0.2187, -0.1306, -0.2956, 0.5147, 0.0972, 0.2423, -0.5628, -0.0534, 0.6976, 0.2530, -0.3347, -0.0849, -0.3730, 0.3402, -0.0753, -0.4497, -0.6418, 0.5956, -0.3473, -0.0279, -0.0994, -0.5510, -0.0899, 0.5887, 0.3054, -0.4369, -3.5061, -0.0230])" CHEMBL1201115 ESMOLOL HYDROCHLORIDE COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1.Cl "tensor([-0.2482, 0.1881, -0.0532, 0.4957, 0.1176, -0.0884, -0.3870, 0.4665, 0.2873, 0.1576, -0.4013, -0.0147, 0.5319, 0.2131, -0.2453, -0.1855, -0.4239, 0.4175, -0.2984, -0.5413, -0.4634, 0.6129, -0.3474, 0.0393, 0.1766, -0.3447, -0.2788, 0.5746, 0.1504, -0.1186, -3.3891, 0.0442])" CHEMBL1201116 HETACILLIN CC1(C)S[C@@H]2[C@H](N3C(=O)[C@@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)O "tensor([-0.1225, 0.0229, 0.1602, 0.2554, 0.0746, -0.0686, -0.0452, 0.2140, 0.2125, 0.3503, -0.5219, -0.1263, 0.5647, 0.3589, -0.2133, -0.0630, -0.4150, 0.1732, -0.1536, -0.1651, -0.3276, 0.4435, -0.1996, 0.0714, 0.0619, -0.4002, -0.2254, 0.5731, 0.4080, -0.1215, -2.7068, 0.1370])" CHEMBL1201117 METHOCARBAMOL COc1ccccc1OCC(O)COC(N)=O "tensor([-0.1038, 0.2668, 0.1923, 0.3472, 0.0705, -0.0606, -0.2780, 0.5608, 0.3173, 0.1829, -0.5695, -0.0826, 0.7780, 0.4107, -0.4102, -0.2464, -0.5380, 0.3991, -0.1222, -0.5155, -0.7258, 0.9719, -0.4590, 0.0763, 0.0281, -0.5358, -0.0931, 0.8235, 0.3221, -0.7347, -4.4062, 0.0513])" CHEMBL1201118 CEFMETAZOLE SODIUM CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21.[Na+] "tensor([-0.1007, 0.1582, 0.0166, 0.3505, 0.1578, -0.0512, -0.2692, 0.1984, 0.0979, 0.2750, -0.2480, -0.0568, 0.5100, 0.1616, -0.0717, -0.0529, -0.3866, 0.3015, -0.1337, -0.4167, -0.4056, 0.4209, -0.2125, 0.1651, 0.2011, -0.2012, -0.1326, 0.5931, -0.0377, -0.2455, -2.3034, 0.0106])" CHEMBL1201119 LIOTHYRONINE SODIUM N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-].[Na+] "tensor([-0.1011, -0.0828, 0.4712, 0.0820, 0.3938, 0.0251, 0.2682, 0.1268, 0.2936, -0.0781, -0.2523, 0.0183, 0.3311, 0.1734, -0.2718, -0.2586, -0.2054, 0.2264, 0.0978, -0.2172, 0.1402, 0.4646, -0.0408, -0.1588, -0.0672, -0.2544, 0.1783, 0.0797, 0.1616, -0.0036, -1.7331, 0.2542])" CHEMBL1201120 REMIFENTANIL HYDROCHLORIDE CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1.Cl "tensor([-1.3481e-01, 1.1405e-01, 4.8878e-02, 3.1246e-01, -1.0866e-01, 4.6241e-02, -6.9947e-02, 3.4511e-01, 8.0635e-02, 2.5141e-01, -3.2162e-01, 4.1544e-02, 5.3057e-01, 3.0412e-01, -1.8928e-01, 3.1454e-03, -1.6718e-01, 1.1152e-01, -2.6877e-03, -2.1684e-01, -2.3347e-01, 3.9537e-01, -8.6779e-02, 1.6004e-01, 3.2644e-02, -3.1924e-01, -2.1711e-01, 7.6148e-01, 1.2622e-01, -4.1674e-01, -2.7391e+00, 1.5207e-01])" CHEMBL1201121 HETACILLIN POTASSIUM CC1(C)S[C@@H]2[C@H](N3C(=O)[C@@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)[O-].[K+] "tensor([-0.1094, 0.0227, 0.1585, 0.2320, 0.0467, -0.0696, -0.0697, 0.1818, 0.1894, 0.3058, -0.5194, -0.1276, 0.5468, 0.3170, -0.1950, -0.0496, -0.3970, 0.1679, -0.1210, -0.1698, -0.3144, 0.4408, -0.2007, 0.0740, 0.0401, -0.4227, -0.2177, 0.5321, 0.4090, -0.1240, -2.5902, 0.1437])" CHEMBL1201124 KETOROLAC TROMETHAMINE NC(CO)(CO)CO.O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O "tensor([-0.0513, 0.0660, -0.1116, 0.1903, 0.1866, -0.1121, -0.2687, 0.1940, 0.3493, -0.2268, -0.1876, 0.0936, 0.2456, 0.0660, -0.2509, -0.0937, -0.2921, 0.2289, -0.1073, -0.0329, -0.1631, 0.2499, -0.1200, 0.0325, 0.0190, 0.0470, 0.0072, 0.1432, -0.0564, 0.0953, -1.5459, 0.1074])" CHEMBL1201125 IOTHALAMATE MEGLUMINE CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO "tensor([-0.1727, 0.1356, -0.2316, 0.1206, 0.1555, -0.0825, -0.1977, 0.3598, 0.1984, -0.0357, -0.2606, -0.2028, 0.3490, 0.1588, -0.4076, -0.0643, -0.3322, 0.3147, -0.2134, -0.2477, -0.0986, 0.5080, -0.0157, 0.1150, 0.0548, -0.1986, -0.3112, 0.3123, 0.2849, -0.1274, -2.1783, -0.0268])" CHEMBL1201127 DARUNAVIR ETHANOLATE CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1.CCO "tensor([-3.3776e-02, 1.5885e-01, 1.8553e-01, 2.7269e-01, -7.9958e-02, -6.9005e-03, -1.3039e-01, 2.6900e-01, 8.2940e-02, 2.7742e-01, -8.4627e-02, 4.7256e-02, 3.2158e-01, 5.7067e-02, -2.2647e-01, 1.6397e-01, -1.9003e-01, 1.6899e-01, 8.0145e-04, -2.1806e-01, 3.1052e-02, 3.9639e-01, -1.7359e-01, 1.1863e-01, 1.0899e-01, -2.4343e-01, -2.3485e-01, 2.0018e-01, 1.3254e-01, 3.7920e-02, -1.8217e+00, 1.0742e-01])" CHEMBL1201129 DECITABINE Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 "tensor([-0.2932, 0.3495, -0.0783, 0.3274, 0.2479, -0.0220, -0.2652, 0.3360, 0.3496, -0.4005, 0.0761, -0.1178, 0.2164, 0.1000, -0.4894, -0.1754, -0.2437, 0.2509, -0.1751, -0.2954, -0.1899, 0.6243, -0.0602, 0.0315, 0.1349, -0.0706, -0.1556, 0.2557, 0.0703, -0.1141, -2.6961, 0.1777])" CHEMBL1201130 BETAINE HYDROCHLORIDE C[N+](C)(C)CC(=O)O.[Cl-] "tensor([-0.5799, 0.2087, 0.1387, 1.1985, 0.1264, -0.1964, -0.9980, 0.9977, 0.5065, 0.2828, -1.0056, -0.3828, 1.4712, 0.5246, -0.7408, -0.4345, -0.7670, 0.7387, -0.2149, -1.0107, -0.9246, 1.8493, -0.5553, -0.0657, 0.0296, -1.0301, -0.3148, 1.3438, 0.5871, -0.2765, -8.5152, 0.0287])" CHEMBL1201131 PIPERONYL BUTOXIDE CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2 "tensor([-0.1600, 0.0551, 0.3144, 0.7579, -0.1387, -0.0095, -0.0183, 0.2878, 0.0754, 0.3905, -0.0176, -0.0105, 0.6558, 0.0583, -0.2678, 0.0758, -0.3981, 0.2996, -0.0181, -0.4636, 0.1607, 0.6987, -0.1106, 0.1297, 0.1642, -0.5450, -0.3467, 0.5101, 0.0680, 0.0761, -3.2470, 0.2342])" CHEMBL1201132 NALBUPHINE HYDROCHLORIDE Cl.Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314 "tensor([-0.2249, 0.0337, -0.0463, 0.2318, 0.1433, -0.0336, -0.2166, 0.0992, 0.0599, 0.1258, 0.0509, 0.0800, -0.0123, 0.1569, -0.3920, 0.0488, -0.2372, 0.0960, 0.0861, -0.2117, 0.1175, -0.1197, -0.1643, -0.0181, 0.1945, -0.0641, -0.0051, 0.0411, 0.0176, -0.1526, -0.4839, -0.0566])" CHEMBL1201134 LUBIPROSTONE CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1 "tensor([-0.0144, -0.0311, -0.0590, 0.5847, -0.3166, 0.0131, -0.1148, 0.2040, 0.0416, 0.0831, -0.3890, -0.2406, 0.3243, 0.2505, -0.2439, 0.0040, -0.1181, 0.1335, -0.0534, -0.3329, -0.3020, 0.4915, 0.2258, 0.1524, -0.0296, -0.4559, -0.5483, 0.5240, 0.0868, -0.0900, -2.8946, 0.1993])" CHEMBL1201136 TITANIUM DIOXIDE O=[Ti]=O "tensor([-0.3645, -0.0389, -0.4224, -0.1080, -0.1674, 0.1585, 0.3635, 0.0317, -0.0957, 0.4845, 0.2053, -0.3416, 0.1522, 0.0235, 0.0839, 0.1898, 0.4649, -0.1829, -0.1446, 0.3538, 0.1112, 0.3380, -0.1646, -0.4630, -0.1091, 2.3368, 0.4902, -0.7770, -0.1484, -0.3066, -0.8276, 0.0512])" CHEMBL1201138 LEUCOVORIN CALCIUM Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Ca+2] "tensor([ 0.0576, 0.0092, -0.0078, 0.1414, 0.2402, -0.0703, -0.0233, 0.0307, 0.1726, -0.1620, -0.1346, 0.0591, 0.1401, 0.0555, -0.1469, -0.1331, -0.0492, 0.1685, 0.0332, -0.2372, -0.2431, 0.1655, 0.0307, 0.0090, -0.1098, -0.0804, 0.0970, 0.1642, 0.1417, -0.1302, -1.1405, 0.1514])" CHEMBL1201139 MEGESTROL ACETATE CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C "tensor([-3.4325e-01, 2.5512e-02, 1.3314e-02, 2.6862e-01, 1.2294e-01, -5.2092e-02, -2.0463e-01, 4.3615e-01, 1.7357e-01, 1.6475e-01, -5.3969e-01, 5.0362e-02, 5.3203e-01, 7.7647e-04, -2.7790e-01, -2.7874e-02, -1.2291e-01, 2.7167e-01, -2.3215e-01, -3.9762e-01, -2.7815e-01, 4.2235e-01, -2.6213e-01, 1.2460e-01, 1.1035e-01, -2.8710e-01, -2.0397e-01, 4.8048e-01, 1.9984e-01, -2.1923e-02, -2.5701e+00, 2.4608e-01])" CHEMBL1201141 IBUPROFEN LYSINE CC(C)Cc1ccc(C(C)C(=O)O)cc1.NCCCC[C@H](N)C(=O)O "tensor([-0.3093, 0.0388, -0.1456, 0.5623, -0.0467, -0.0917, -0.3807, 0.4255, 0.3054, 0.1705, -0.5122, 0.0980, 0.5089, 0.0313, -0.2924, -0.0127, -0.2527, 0.2923, -0.0608, -0.3874, -0.3379, 0.4905, -0.2036, 0.0110, 0.1320, -0.4263, -0.2569, 0.5023, 0.2438, 0.1060, -2.9825, 0.1371])" CHEMBL1201142 RASAGILINE MESYLATE C#CCN[C@@H]1CCc2ccccc21.CS(=O)(=O)O "tensor([-0.0970, -0.0750, -0.1190, 0.3434, 0.3261, 0.2276, -0.1948, 0.0603, 0.1265, -0.0127, -0.1433, -0.0023, 0.0574, 0.0211, -0.0529, -0.0206, -0.0892, 0.4548, 0.0871, -0.1152, -0.3162, 0.1220, -0.1744, -0.1317, -0.0045, 0.1231, 0.0159, -0.1481, 0.1262, -0.0515, -0.9040, -0.2562])" CHEMBL1201146 NORETHINDRONE ACETATE C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C "tensor([-0.2237, 0.0093, 0.0084, 0.1328, 0.1182, -0.0542, -0.0047, 0.1001, 0.0292, -0.1102, -0.1787, 0.0007, 0.1031, 0.0138, -0.0861, 0.0369, -0.0570, 0.1531, -0.1309, 0.0063, -0.1269, 0.1502, 0.0101, 0.0956, 0.0602, -0.0331, -0.0864, 0.1002, 0.0679, -0.0338, -0.5317, 0.1356])" CHEMBL1201147 OCTOCRYLENE CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1 "tensor([-0.0557, -0.0306, -0.0692, 0.0734, -0.0932, 0.0282, -0.3018, 0.3871, 0.0833, 0.0412, -0.4946, 0.0783, 0.6335, 0.2462, -0.2744, 0.1440, -0.0963, 0.1648, -0.0635, -0.1905, -0.1078, 0.5270, -0.1848, 0.2307, 0.1340, -0.4308, -0.2908, 0.4630, 0.1399, -0.0623, -2.8945, 0.1670])" CHEMBL1201148 MEPREDNISONE C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO "tensor([-0.2434, 0.0722, 0.0076, 0.3731, 0.0125, -0.2024, -0.3193, 0.4941, 0.0031, 0.1033, -0.4714, 0.0225, 0.5094, 0.0803, -0.2983, -0.0820, -0.2757, 0.1818, -0.2398, -0.4155, -0.3980, 0.4910, -0.2295, 0.0608, -0.0114, -0.3023, -0.2477, 0.4653, 0.4094, -0.0064, -2.6806, 0.2503])" CHEMBL1201149 NALTREXONE HYDROCHLORIDE Cl.O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 "tensor([ 0.0275, 0.1750, 0.2597, 0.2313, 0.1173, -0.0723, 0.1390, -0.0494, 0.1296, 0.0939, 0.0390, 0.0613, 0.1618, -0.0772, -0.1501, 0.0237, -0.4738, 0.0491, -0.1711, -0.0263, 0.1480, 0.2428, -0.0596, -0.0406, 0.0790, -0.0795, -0.2561, -0.1273, 0.1381, 0.0946, -0.5113, 0.1498])" CHEMBL1201150 SUMATRIPTAN SUCCINATE CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1.O=C(O)CCC(=O)O "tensor([-0.1307, 0.1350, 0.1371, 0.5294, -0.1092, -0.0731, -0.2337, 0.3673, 0.2387, 0.0373, -0.3663, -0.0419, 0.5043, -0.0032, -0.2829, -0.1256, -0.5055, 0.2961, -0.1356, -0.2064, -0.2769, 0.5346, -0.0697, -0.0334, 0.1678, -0.2903, -0.3529, 0.4510, 0.0892, 0.0034, -2.5925, 0.0992])" CHEMBL1201151 MESTRANOL C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C "tensor([-0.2804, -0.0165, 0.5781, 0.1170, 0.1354, -0.0484, 0.2079, 0.1125, 0.0173, -0.0644, -0.1625, 0.0808, 0.1900, -0.0969, -0.1539, 0.0463, -0.0834, 0.1542, -0.0797, -0.0536, 0.1345, 0.3333, 0.0402, -0.0389, 0.0981, -0.2198, -0.0370, -0.1525, 0.2384, 0.1982, -0.5824, 0.1773])" CHEMBL1201152 NALMEFENE HYDROCHLORIDE C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl "tensor([-0.0562, 0.1172, 0.3003, 0.4623, 0.0616, -0.0365, 0.1104, 0.0821, 0.2759, 0.0956, -0.1628, 0.0770, 0.4162, -0.0245, -0.2453, -0.1149, -0.4844, 0.1700, -0.1971, -0.1829, -0.0430, 0.4306, -0.0979, -0.0556, 0.0934, -0.4219, -0.4706, 0.1109, 0.1818, 0.0795, -1.6024, 0.1660])" CHEMBL1201153 ISOETHARINE MESYLATE CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.CS(=O)(=O)O "tensor([-0.1364, 0.0684, -0.1020, 0.4742, 0.1200, -0.0132, -0.3971, 0.4378, 0.1264, 0.2488, -0.4852, 0.0795, 0.5530, 0.2171, -0.3814, -0.0111, -0.1821, 0.4732, -0.0911, -0.4732, -0.3109, 0.6812, -0.2613, 0.1529, -0.0059, -0.1715, -0.0312, 0.4186, 0.1515, -0.0191, -3.5879, 0.0100])" CHEMBL1201154 PROCHLORPERAZINE EDISYLATE CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=S(=O)(O)CCS(=O)(=O)O "tensor([ 3.6270e-02, -1.7745e-02, 1.7247e-01, 2.9059e-01, 1.4781e-01, 2.6888e-02, -2.4231e-02, 2.6247e-01, -1.3622e-02, 1.7859e-01, -8.9761e-02, -7.4228e-02, 4.5424e-01, 1.0374e-01, -2.1452e-01, -6.0512e-02, -2.4588e-01, 2.3134e-01, 2.6236e-01, -3.9485e-01, -4.4872e-01, 4.8006e-01, -1.9565e-01, 6.4577e-02, 4.0183e-02, -2.8112e-01, -1.7756e-02, 4.5408e-01, -2.9909e-02, -6.2469e-01, -2.0579e+00, 2.0135e-03])" CHEMBL1201155 LOXAPINE SUCCINATE CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)CCC(=O)O "tensor([-0.0106, 0.0718, 0.1274, 0.2206, 0.0748, 0.0149, -0.2345, 0.2086, 0.0743, 0.1103, -0.4160, -0.0907, 0.4382, 0.1313, -0.0860, -0.0461, -0.2410, 0.2187, -0.0086, -0.2196, -0.5207, 0.6095, -0.2519, 0.0365, -0.0356, -0.3533, -0.1060, 0.4675, 0.1090, -0.2485, -2.3490, 0.0955])" CHEMBL1201156 NORTRIPTYLINE HYDROCHLORIDE CNCCC=C1c2ccccc2CCc2ccccc21.Cl "tensor([-0.1759, 0.0734, -0.0729, 0.3606, -0.0767, -0.1317, -0.3519, 0.5931, 0.3041, -0.0134, -0.6351, 0.1085, 0.6522, 0.1986, -0.3616, -0.2675, -0.2913, 0.3305, -0.3452, -0.4113, -0.4557, 0.6318, -0.2319, 0.0038, 0.0832, -0.5681, -0.3062, 0.5447, 0.3438, -0.0221, -3.5535, 0.1679])" CHEMBL1201159 FENTANYL HYDROCHLORIDE CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.Cl "tensor([-3.8413e-02, 1.3066e-01, 4.8015e-01, 3.0397e-01, -1.3389e-01, -3.2164e-02, 1.8177e-01, 3.3026e-01, 1.4860e-01, 2.9423e-01, -2.7834e-01, 1.0275e-01, 6.2889e-01, 3.0519e-01, -1.8736e-01, 2.1974e-02, -1.4515e-01, 1.3786e-01, 2.7947e-03, -2.9735e-01, -1.0934e-01, 5.5270e-01, -1.5215e-01, 1.6111e-01, -6.1630e-02, -5.5643e-01, -3.0646e-01, 4.6143e-01, 1.9153e-01, -1.8946e-01, -3.0025e+00, 1.2686e-01])" CHEMBL1201161 MAFENIDE ACETATE CC(=O)O.NCc1ccc(S(N)(=O)=O)cc1 "tensor([-0.5782, 0.1741, 0.7228, 0.7718, 0.0945, -0.1397, -0.2944, 0.3981, 0.5532, 0.2812, -0.5511, -0.1132, 0.9776, 0.3479, -0.5195, -0.1732, -0.4499, 0.3214, -0.0668, -0.5276, -0.1043, 1.0283, -0.4264, -0.2239, 0.2197, -0.6567, -0.3512, 0.6018, 0.4899, 0.3556, -4.7015, 0.1099])" CHEMBL1201162 DORZOLAMIDE HYDROCHLORIDE CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl "tensor([-0.1352, 0.2826, -0.0465, 0.4489, -0.2288, -0.2226, -0.3567, 0.5541, 0.0830, 0.1895, -0.3467, 0.1041, 0.8216, 0.1901, -0.4951, 0.0700, -0.2685, 0.2131, -0.2149, -0.4303, -0.1813, 0.7948, 0.1219, 0.1798, 0.2204, -0.3106, -0.3056, 0.8757, 0.0835, -0.1276, -3.8802, 0.0482])" CHEMBL1201163 SUFENTANIL CITRATE CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O "tensor([ 0.0257, 0.0815, 0.2932, 0.3835, -0.0566, -0.0321, 0.0238, 0.2135, 0.1248, 0.2196, -0.2643, 0.0843, 0.4449, 0.1940, -0.0697, -0.0181, -0.2704, 0.0373, 0.1118, -0.0443, -0.1104, 0.3554, -0.0594, 0.0780, 0.0078, -0.2459, -0.2027, 0.3936, -0.0566, -0.1152, -1.8756, 0.0499])" CHEMBL1201165 QUINESTROL C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C "tensor([-2.5621e-01, 3.7066e-04, 4.7972e-01, 1.1454e-01, 1.4606e-01, -5.0662e-02, 1.9364e-01, 7.9132e-02, 2.1553e-02, -2.5218e-02, -1.2061e-01, 3.0021e-02, 1.4050e-01, -9.1530e-02, -1.1053e-01, 6.4961e-02, -4.7404e-02, 1.5332e-01, -1.1855e-01, -1.6436e-01, 9.8685e-02, 2.0716e-01, 2.3794e-02, 8.6781e-03, 8.7457e-02, -1.9014e-01, -9.5060e-02, -1.6052e-01, 1.2993e-01, 1.6973e-01, -4.9361e-01, 1.3445e-01])" CHEMBL1201167 CARVEDILOL PHOSPHATE COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12.O=P(O)(O)O "tensor([ 0.0645, 0.1132, 0.1313, 0.1330, 0.1009, -0.1192, -0.1023, 0.3371, 0.1608, 0.1046, -0.3447, 0.0428, 0.4240, 0.2045, -0.2202, -0.1301, -0.2158, 0.2004, -0.0171, -0.2534, -0.4521, 0.4293, -0.2113, 0.0313, -0.0606, -0.2207, 0.0151, 0.4358, 0.1709, -0.4671, -2.0445, -0.0050])" CHEMBL1201168 ISOCARBOXAZID Cc1cc(C(=O)NNCc2ccccc2)no1 "tensor([-0.4397, 0.1627, 1.6181, 0.8006, 0.0195, -0.3611, 0.4345, 0.4027, 0.3934, 0.3718, -0.6543, 0.0588, 1.0932, 0.2551, -0.5205, -0.0656, -0.7566, 0.4106, -0.1496, -0.4556, 0.4264, 1.2623, -0.5670, -0.1013, 0.0949, -0.7936, -0.6545, 0.0530, 0.6599, 0.6116, -4.3764, 0.1978])" CHEMBL1201170 LITHIUM CITRATE O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Li+].[Li+].[Li+] "tensor([-0.1049, -0.0684, -0.0512, 0.1277, -0.0463, 0.0733, -0.0981, -0.0227, 0.0653, 0.0293, -0.2184, -0.0797, 0.0140, -0.0265, 0.1493, -0.0481, 0.0653, -0.2058, 0.0083, 0.2040, -0.0103, -0.1279, -0.0346, -0.1762, -0.0577, 0.3753, 0.1225, -0.0766, -0.0952, -0.0901, 0.0166, 0.0229])" CHEMBL1201171 PRAMOXINE HYDROCHLORIDE CCCCOc1ccc(OCCCN2CCOCC2)cc1.Cl "tensor([-0.0964, 0.0339, -0.1032, 0.6744, -0.1143, -0.1141, -0.3679, 0.3723, 0.0292, 0.4155, -0.1566, 0.0653, 0.5530, 0.1578, -0.3456, 0.1271, -0.3851, 0.3198, 0.0435, -0.5224, -0.2110, 0.6716, -0.1280, 0.2861, 0.2627, -0.3766, -0.3642, 0.7419, 0.0123, -0.0770, -3.5770, 0.1818])" CHEMBL1201172 IODAMIDE MEGLUMINE CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO "tensor([-1.6061e-01, 1.9507e-01, 9.4315e-02, 3.3178e-01, 1.9848e-01, -1.1035e-01, 7.4433e-04, 2.7352e-01, 2.2201e-01, 1.8025e-01, -2.2649e-01, -1.7682e-01, 3.8013e-01, 1.8714e-01, -3.6765e-01, -6.0669e-02, -3.1608e-01, 2.5179e-01, -9.2386e-02, -2.8183e-01, 2.1076e-03, 5.3067e-01, -2.8223e-02, 6.9481e-02, -8.9419e-03, -2.4168e-01, -3.3327e-01, 1.9609e-01, 3.1266e-01, 7.3205e-02, -2.0998e+00, -5.6115e-02])" CHEMBL1201173 MEDRYSONE CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C "tensor([-0.2588, 0.0237, -0.0836, 0.5034, 0.0187, -0.0702, -0.2296, 0.4975, 0.0083, 0.1162, -0.6318, -0.0918, 0.4750, 0.0575, -0.4299, -0.1660, -0.2352, 0.2585, -0.0592, -0.2897, -0.3225, 0.6809, -0.2480, 0.0894, -0.0497, -0.4515, -0.3329, 0.4785, 0.2344, -0.0284, -2.9142, 0.2173])" CHEMBL1201174 SITAGLIPTIN PHOSPHATE N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O.O=P(O)(O)O "tensor([-0.2571, 0.0990, 0.2097, 0.3356, 0.1328, 0.0704, 0.0447, 0.1167, 0.2557, -0.1726, -0.0977, -0.1340, 0.1402, 0.0492, -0.2314, -0.0504, -0.1564, 0.1356, 0.0278, -0.1275, 0.1774, 0.3022, -0.0092, -0.0675, 0.0697, 0.0056, -0.1276, 0.0647, 0.1019, 0.0950, -1.1656, 0.1161])" CHEMBL1201177 LEVOBUNOLOL HYDROCHLORIDE CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O.Cl "tensor([-1.9887e-01, 1.5695e-01, 8.2939e-02, 3.6894e-01, 7.4983e-02, -5.8570e-02, -8.7752e-02, 5.0540e-01, 6.2254e-02, 2.2086e-01, -4.6613e-01, -3.4546e-03, 6.7424e-01, 1.3413e-01, -4.8385e-01, -1.7717e-01, -3.5037e-01, 2.5758e-01, -9.0967e-04, -4.8098e-01, -5.1412e-01, 7.3685e-01, -4.7963e-02, 3.1661e-02, 5.6337e-02, -4.4310e-01, -2.5712e-01, 6.2846e-01, 1.7282e-01, -5.1501e-01, -3.3613e+00, 4.4284e-02])" CHEMBL1201178 LISDEXAMFETAMINE DIMESYLATE CS(=O)(=O)O.CS(=O)(=O)O.C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN "tensor([-0.2523, 0.1323, 0.2533, 0.3646, 0.2542, 0.1498, -0.1253, 0.1847, 0.1598, 0.1074, -0.1216, -0.4251, 0.4230, 0.2778, -0.2765, -0.0066, -0.2739, 0.6269, -0.1411, -0.4961, -0.1057, 0.7531, -0.3583, -0.1101, -0.2581, 0.0055, -0.0523, -0.1377, 0.3166, -0.0467, -2.5322, -0.1707])" CHEMBL1201179 LAPATINIB DITOSYLATE CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.O "tensor([-0.1437, -0.0555, 0.2975, 0.0882, 0.2138, 0.1042, 0.0606, 0.1048, 0.0700, 0.2331, -0.2168, 0.0238, 0.2651, 0.0706, -0.1298, -0.0857, -0.1620, 0.1752, -0.0388, -0.1189, -0.0098, 0.2884, -0.2065, -0.1073, 0.0184, -0.1552, -0.0477, 0.0571, 0.1870, 0.0848, -1.0505, 0.0512])" CHEMBL1201180 DICLOFENAC EPOLAMINE O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.OCCN1CCCC1 "tensor([ 0.1328, 0.1461, 0.3470, 0.0849, 0.0524, -0.0912, 0.3163, -0.0209, 0.0836, 0.1473, -0.0114, -0.0569, 0.0615, 0.0458, 0.0140, 0.0645, 0.0287, -0.0710, 0.0438, 0.0048, 0.0761, 0.1038, -0.0184, -0.0122, -0.1585, 0.1595, 0.0536, -0.2332, 0.0141, -0.0006, 0.0566, -0.0845])" CHEMBL1201182 TEMSIROLIMUS CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C "tensor([-0.0298, 0.1537, -0.1124, 0.2349, -0.0068, 0.0098, -0.1582, 0.2352, 0.0305, 0.1314, -0.1537, 0.0725, 0.0429, -0.0177, -0.1052, 0.0239, -0.1778, 0.0744, -0.0388, -0.2488, -0.1621, 0.1266, -0.2992, 0.0716, 0.0792, -0.1171, -0.0777, 0.1622, 0.1050, -0.0434, -0.8619, 0.1394])" CHEMBL1201184 LANREOTIDE ACETATE CC(=O)O.CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O "tensor([-0.0284, 0.0894, 0.4058, 0.0675, -0.0082, -0.0468, 0.0488, 0.1063, 0.1258, 0.1255, -0.1483, -0.0603, 0.1755, 0.0697, -0.0936, 0.0466, -0.2066, 0.1164, -0.0556, -0.0791, 0.0242, 0.2693, -0.0925, 0.0213, 0.0311, -0.1591, -0.1175, 0.0102, 0.0589, 0.1948, -0.7743, 0.0293])" CHEMBL1201185 LANREOTIDE CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O "tensor([-0.0175, 0.0902, 0.4346, 0.0587, -0.0448, -0.0712, 0.0603, 0.1254, 0.1282, 0.1023, -0.1889, -0.0414, 0.1794, 0.0581, -0.0727, 0.0502, -0.2265, 0.1201, -0.0758, -0.0619, 0.0482, 0.3002, -0.1081, 0.0434, 0.0515, -0.2132, -0.1335, 0.0321, 0.0350, 0.1940, -0.8276, 0.0572])" CHEMBL1201186 BISMUTH SUBCITRATE POTASSIUM C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[K+].[K+].[K+].[K+].[K+].[Bi+3] "tensor([-0.1702, -0.2204, 0.0951, 0.4911, 0.0486, 0.0240, -0.1352, 0.0713, 0.2658, -0.1609, -0.4344, -0.0166, 0.2524, 0.2419, -0.1622, -0.3386, -0.0937, 0.0131, 0.0025, -0.1632, -0.1825, -0.0208, 0.1158, 0.0533, 0.0760, -0.4871, -0.1798, 0.4878, 0.1478, -0.1088, -1.7907, -0.0445])" CHEMBL1201187 MARAVIROC Cc1nnc(C(C)C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 "tensor([-0.1197, 0.2052, 0.0928, 0.3143, -0.0451, -0.0536, -0.1725, 0.3381, 0.1875, 0.1412, -0.2788, -0.0318, 0.3735, 0.0698, -0.1649, -0.0353, -0.2512, 0.0889, -0.1256, -0.2877, -0.2092, 0.3662, -0.1298, -0.0247, 0.0970, -0.3043, -0.2677, 0.2689, 0.1005, -0.0056, -1.9352, 0.0882])" CHEMBL1201189 AMMONIA N 13 [13NH3] "tensor([ -5.0848, 1.6615, 2.1940, 8.7764, -1.2301, 2.8344, -6.9228, 6.9485, 6.9660, 0.6011, -4.5282, -0.3369, 13.2528, 6.9379, -6.5431, -0.4383, -8.2315, 7.8515, -3.6079, -7.3098, -7.4143, 9.4329, -1.6772, 2.0842, -0.2976, -10.2815, -4.9562, 9.4014, 3.7786, -4.3275, -45.4244, 4.2757])" CHEMBL1201190 LEVOCETIRIZINE DIHYDROCHLORIDE Cl.Cl.O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 "tensor([-0.0740, 0.0304, 0.3212, 0.1633, 0.0606, 0.0544, 0.0472, 0.0317, 0.0237, 0.0566, 0.0866, 0.0586, 0.2055, 0.0196, 0.0119, 0.0840, -0.1898, 0.1171, 0.1310, -0.0345, 0.0526, 0.1974, -0.1781, -0.0008, 0.1976, -0.2171, -0.0537, -0.0458, 0.0376, 0.1612, -0.4777, 0.0393])" CHEMBL1201191 LEVOCETIRIZINE O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 "tensor([-0.0643, -0.0334, 0.2522, 0.0875, 0.0179, 0.1262, 0.2060, -0.0231, -0.0231, 0.1578, 0.1542, -0.0143, 0.0941, -0.0557, 0.1084, 0.1140, -0.0290, -0.0250, 0.1015, 0.0118, 0.1421, 0.1262, -0.2169, -0.0669, 0.1222, 0.0597, 0.0466, -0.2405, -0.1065, 0.2115, 0.0445, 0.0154])" CHEMBL1201192 ARMODAFINIL NC(=O)C[S@@+]([O-])C(c1ccccc1)c1ccccc1 "tensor([-0.2324, 0.1959, 0.3809, 0.1297, 0.3220, 0.1776, 0.1168, 0.1762, 0.5852, -0.0601, -0.3067, -0.0893, 0.5127, 0.1400, -0.2240, -0.1796, -0.1735, 0.1914, -0.2044, -0.0170, -0.1036, 0.4944, -0.2285, -0.0144, -0.2258, -0.3196, 0.1168, -0.2352, 0.0730, 0.4327, -2.2831, 0.0109])" CHEMBL1201193 LEVOBUPIVACAINE CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C "tensor([ 0.0271, 0.0116, 0.0484, 0.3997, -0.1120, -0.1143, -0.1819, 0.4606, 0.1345, 0.2767, -0.4868, -0.0221, 0.7245, 0.1895, -0.3289, 0.2115, -0.2261, 0.2675, 0.0657, -0.4805, -0.2484, 0.6476, 0.0270, 0.2389, -0.0492, -0.4864, -0.2310, 0.7819, 0.1889, -0.2715, -3.7428, 0.2292])" CHEMBL1201195 CEFMETAZOLE CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 "tensor([-0.1056, 0.1713, 0.0227, 0.3501, 0.1431, -0.0698, -0.2542, 0.2372, 0.1171, 0.2479, -0.2693, -0.0561, 0.5249, 0.2044, -0.1119, -0.0667, -0.3911, 0.3307, -0.1734, -0.4153, -0.4046, 0.4275, -0.2028, 0.1714, 0.1904, -0.1544, -0.1607, 0.6267, -0.0283, -0.2443, -2.3888, 0.0064])" CHEMBL1201196 SERTACONAZOLE Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1 "tensor([ 0.0057, 0.0528, 0.1512, -0.1861, -0.0388, -0.0289, 0.1988, 0.0179, -0.1408, 0.2118, -0.1323, 0.0863, 0.1679, -0.0273, 0.0960, -0.0021, -0.0670, 0.1111, 0.0786, 0.0411, 0.2212, 0.1672, 0.1233, -0.0927, 0.0456, -0.0301, -0.1776, -0.3803, -0.0005, 0.2774, 0.0542, 0.0448])" CHEMBL1201197 ALATROFLOXACIN C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]21 "tensor([ 0.0561, 0.0589, 0.1337, 0.2342, 0.1466, -0.1590, -0.1093, 0.3387, -0.0832, 0.0302, -0.4671, -0.0305, 0.4225, 0.0727, -0.1996, 0.0718, -0.1273, 0.2238, 0.0473, -0.2588, -0.3246, 0.3442, -0.1027, -0.0118, -0.1576, -0.1917, 0.0440, 0.4595, 0.2436, -0.3219, -1.7117, 0.2196])" CHEMBL1201198 PEMIROLAST Cc1cccn2c(=O)c(-c3nnn[nH]3)cnc12 "tensor([-0.0392, 0.1136, 0.7273, 0.3993, 0.0733, -0.1826, 0.0937, 0.3204, 0.4343, 0.4362, -0.8173, 0.0426, 1.0270, 0.3271, -0.1475, -0.0779, -0.7207, 0.4321, -0.1277, -0.2716, 0.1178, 1.2272, -0.6099, 0.0211, -0.1135, -0.8444, -0.8368, 0.2719, 0.6010, 0.4403, -4.4220, 0.4243])" CHEMBL1201199 LEUPROLIDE CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1 "tensor([ 2.5830e-02, 1.3774e-01, 3.4289e-01, 8.2741e-02, 1.8733e-03, -5.7946e-02, 2.4335e-02, 1.4687e-01, 1.0793e-01, 1.3283e-01, -1.7216e-01, 3.3562e-02, 9.3703e-02, 1.3361e-02, -3.1350e-02, 2.0873e-02, -3.5400e-01, 5.5087e-02, -1.7447e-01, -1.6406e-03, 8.6364e-02, 2.4657e-01, 4.3703e-03, 2.7094e-02, 2.0199e-01, -9.6373e-02, -2.6110e-01, 5.4979e-04, -4.4278e-02, 1.1041e-01, -7.8096e-01, 1.8781e-02])" CHEMBL1201201 METHAMPHETAMINE CN[C@@H](C)Cc1ccccc1 "tensor([-0.2703, 0.1536, 1.0737, 0.9730, -0.1484, -0.3135, -0.1316, 0.7754, 0.6697, -0.0334, -0.8349, -0.2538, 1.4403, 0.3906, -0.5513, -0.1095, -0.7108, 0.5623, -0.3337, -0.8192, -0.1177, 1.5279, -0.5231, -0.0702, -0.1135, -1.1418, -0.8666, 0.7170, 0.8562, -0.0339, -6.8572, 0.3438])" CHEMBL1201202 FONDAPARINUX CO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[C@H]5O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]5NS(=O)(=O)O)[C@H](O)[C@H]4O)[C@H](OS(=O)(=O)O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@H](O)[C@H]1NS(=O)(=O)O "tensor([-0.0876, -0.1119, -0.0518, 0.1826, 0.1399, 0.0212, -0.1263, 0.1211, -0.1088, 0.2597, 0.0064, -0.0702, 0.1580, -0.1137, -0.1531, 0.0619, -0.1050, 0.0124, 0.2141, -0.0092, -0.2126, 0.1893, -0.1007, 0.0036, 0.1134, -0.1726, -0.0746, 0.1663, 0.0495, -0.1221, -0.6389, -0.0738])" CHEMBL1201203 BENZTROPINE CN1[C@H]2CC[C@@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2 "tensor([-0.2233, 0.1778, 0.3814, 0.3492, -0.0147, -0.0098, -0.0876, 0.4346, 0.2314, 0.0479, -0.4867, -0.0892, 0.6300, 0.2275, -0.2302, -0.1579, -0.2403, 0.2678, -0.0759, -0.4287, -0.2038, 0.8686, -0.3510, 0.0418, 0.0053, -0.6272, -0.3254, 0.1541, 0.3730, 0.0723, -3.2391, 0.0604])" CHEMBL1201204 CEFPIRAMIDE Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)cn1 "tensor([-0.1759, -0.0018, 0.4940, 0.2731, 0.1707, -0.1716, 0.0603, 0.1887, 0.0958, 0.1885, -0.2894, 0.0622, 0.4990, 0.1652, -0.1598, 0.0074, -0.3013, 0.1825, -0.0764, -0.3205, 0.1251, 0.4336, -0.2411, -0.0392, 0.1707, -0.1984, -0.1178, 0.2331, 0.2136, 0.2099, -1.6477, 0.0895])" CHEMBL1201206 PIPECURONIUM CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1 "tensor([-0.1023, 0.2175, -0.0202, 0.3523, 0.1355, -0.0479, -0.2574, 0.0611, 0.0736, 0.1499, 0.1208, -0.0858, 0.2232, 0.0089, -0.2488, 0.1849, -0.1657, 0.0399, 0.1436, -0.4558, -0.1770, 0.5062, -0.1046, 0.0138, 0.1781, -0.2300, -0.1725, 0.2170, 0.1296, -0.1155, -1.5657, 0.1931])" CHEMBL1201207 BETAMETHASONE PHOSPHORIC ACID C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O "tensor([-1.5498e-01, 7.7346e-02, 4.4905e-02, 3.6915e-01, -1.2236e-03, -2.5105e-01, -3.6585e-01, 3.5864e-01, -1.2130e-02, 2.9041e-02, -1.6368e-01, -5.5211e-03, 4.1740e-01, 1.9802e-01, -5.0313e-01, -4.3020e-02, -3.2605e-01, 5.7779e-02, -9.9806e-02, -4.1088e-01, -2.0794e-01, 4.3545e-01, -8.9665e-02, -1.8371e-02, 1.1276e-01, -2.6699e-01, -2.2967e-01, 2.5064e-01, 2.7500e-01, -1.1226e-01, -2.2202e+00, -1.5573e-02])" CHEMBL1201208 PHENMETRAZINE CC1NCCOC1c1ccccc1 "tensor([-0.1360, 0.2521, 0.4302, 0.6750, -0.1858, -0.2727, -0.3975, 0.6628, 0.4163, 0.1969, -0.6157, -0.0546, 1.3463, 0.4497, -0.4580, 0.0346, -0.5004, 0.4536, -0.2096, -0.7566, -0.3994, 1.3063, -0.2859, 0.1488, 0.0811, -0.9620, -0.6465, 0.8652, 0.5274, 0.0318, -5.8465, 0.2337])" CHEMBL1201210 PROPIOMAZINE CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2 "tensor([ 0.0098, -0.0166, 0.0471, 0.0901, -0.1421, -0.0413, -0.0923, 0.3845, 0.0968, 0.1857, -0.4768, 0.1422, 0.7075, 0.3843, -0.3768, -0.1580, -0.1896, 0.1734, -0.0330, -0.1792, -0.2504, 0.5875, 0.0547, 0.0489, -0.0275, -0.4948, -0.0894, 0.7730, 0.2759, -0.2814, -3.2301, 0.2491])" CHEMBL1201212 MIDODRINE COc1ccc(OC)c(C(O)CNC(=O)CN)c1 "tensor([-1.8801e-01, 1.9448e-01, 2.7199e-01, 2.6509e-01, 2.7998e-01, -7.3267e-02, -3.5427e-01, 5.8738e-01, 2.0440e-01, 1.5399e-01, -6.0862e-01, -4.4831e-02, 8.1896e-01, 1.5378e-01, -4.1296e-01, -1.9149e-01, -6.2670e-01, 4.6455e-01, -2.9545e-01, -4.5792e-01, -5.3792e-01, 8.7379e-01, -2.4940e-01, -3.6410e-03, 1.5592e-01, -4.9345e-01, -1.9137e-01, 7.5617e-01, 1.2080e-01, -7.6119e-01, -4.1298e+00, 7.5661e-02])" CHEMBL1201213 ISOETHARINE CCC(NC(C)C)C(O)c1ccc(O)c(O)c1 "tensor([-0.1136, 0.1109, 0.2698, 0.3194, -0.1560, -0.1445, -0.2014, 0.4822, 0.1696, 0.2531, -0.5397, 0.1997, 0.9129, 0.3802, -0.4861, 0.0065, -0.2989, 0.3486, -0.2253, -0.5303, -0.0689, 0.9860, 0.0238, 0.0870, 0.1394, -0.6779, -0.3271, 0.7661, 0.3116, 0.1511, -4.6674, 0.2783])" CHEMBL1201216 DAPIPRAZOLE Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1 "tensor([-0.2847, 0.1367, 0.6074, 0.6546, -0.0518, -0.1876, 0.0343, 0.2324, 0.3727, 0.3607, -0.2040, -0.1244, 0.6260, 0.2919, -0.3305, -0.0859, -0.4175, 0.2882, -0.0781, -0.5430, 0.0915, 0.6121, -0.3855, -0.0051, 0.0846, -0.4637, -0.4900, 0.3443, 0.3416, 0.1700, -3.0874, 0.1065])" CHEMBL1201217 DYCLONINE CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1 "tensor([-0.0588, -0.0922, 0.1859, 0.4977, -0.0744, -0.0729, -0.1630, 0.4053, -0.1021, 0.3178, -0.4010, 0.0476, 0.7229, 0.0309, -0.3753, 0.2223, -0.3628, 0.3099, 0.0384, -0.4658, -0.3634, 0.6911, 0.0149, 0.2408, 0.0608, -0.5270, -0.2596, 0.7922, -0.0431, -0.4872, -3.7330, 0.2299])" CHEMBL1201218 CEFAMANDOLE NAFATE Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@H]2SC1 "tensor([-0.2814, 0.1466, 0.1355, 0.3026, -0.0136, -0.1245, -0.2018, 0.3093, 0.2365, 0.0948, -0.3510, -0.1473, 0.5008, 0.2382, -0.1534, -0.1132, -0.3844, 0.2260, -0.1916, -0.1598, -0.1248, 0.3664, -0.2527, 0.1455, 0.1158, -0.1424, -0.1816, 0.4896, 0.0931, -0.0776, -2.1800, 0.0639])" CHEMBL1201219 VECURONIUM CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1 "tensor([-0.2015, 0.1357, -0.0208, 0.3081, 0.0802, -0.0501, -0.1912, 0.1173, 0.1353, 0.1575, 0.0595, -0.1791, 0.2439, 0.0263, -0.2848, 0.2007, -0.2001, 0.0589, -0.0411, -0.4758, -0.1539, 0.4322, -0.1040, 0.0273, 0.1052, -0.2303, -0.2467, 0.2414, 0.1877, -0.1465, -1.7093, 0.2442])" CHEMBL1201220 DIATRIZOIC ACID CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I "tensor([ 0.0285, 0.0810, -0.0986, 0.4636, 0.2515, -0.1380, -0.2549, 0.5543, 0.3910, 0.2592, -0.6441, -0.2124, 0.7634, 0.4168, -0.4603, -0.0608, -0.4792, 0.3632, 0.0586, -0.3291, -0.1629, 0.7939, -0.0429, 0.0431, 0.0428, -0.3666, -0.2883, 0.8094, 0.2846, -0.4689, -3.7075, 0.0706])" CHEMBL1201222 LISDEXAMFETAMINE C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN "tensor([-0.0972, 0.1328, 0.5860, 0.4744, -0.1266, -0.1500, -0.1402, 0.3570, 0.2974, 0.1670, -0.5764, -0.2722, 0.7224, 0.3759, -0.4165, 0.0601, -0.6056, 0.6931, -0.2457, -0.4790, 0.0040, 1.0004, -0.2810, -0.0626, -0.1882, -0.4644, -0.4904, 0.3564, 0.4745, 0.0062, -3.8968, 0.2157])" CHEMBL1201224 CEFMENOXIME CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 "tensor([-1.0963e-01, 1.0507e-01, -4.0301e-02, 2.5173e-01, 1.4550e-01, -9.4930e-02, -3.3683e-01, 3.3315e-01, 1.0142e-01, 5.2421e-02, -4.2826e-01, -7.0856e-02, 4.9528e-01, 1.9158e-01, -1.9670e-01, 1.2820e-03, -3.3834e-01, 2.7181e-01, -3.1056e-02, -3.5122e-01, -2.7680e-01, 4.6528e-01, -2.7821e-01, 1.7383e-01, 1.4100e-01, -4.6091e-02, -1.5038e-01, 4.5005e-01, 4.0027e-02, -6.2949e-02, -2.1670e+00, 7.5900e-03])" CHEMBL1201225 IODINE II "tensor([-0.1472, 0.6030, -0.5493, -0.9776, -1.2893, -0.2555, -0.3850, -0.0705, -1.0908, 2.2077, -0.5676, -0.5071, 0.6333, 0.4617, 0.6552, 0.1804, 0.1316, 0.3247, 0.4882, 0.1211, 0.2471, -0.0387, 0.7700, -0.9197, 0.4887, 1.3358, -0.0362, -0.9372, 0.1463, -0.2985, -0.8409, 0.0905])" CHEMBL1201227 CYCRIMINE OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1 "tensor([ 1.2601e-01, -1.3698e-01, -8.0093e-02, 4.7067e-02, 1.3545e-01, 2.2938e-02, -1.1919e-01, 1.0903e-01, 1.4595e-01, -5.2959e-02, 4.4462e-02, -7.7058e-02, -6.0595e-03, -1.5692e-01, -9.0568e-02, 1.4298e-01, -9.0649e-02, 1.6896e-02, -1.0732e-01, -1.5559e-01, -1.2363e-01, 4.5290e-02, -5.6703e-02, -5.9067e-03, 1.4743e-02, 9.6596e-02, -1.2207e-01, -1.9010e-01, -2.2294e-01, -2.2250e-04, -6.9825e-01, 1.8368e-02])" CHEMBL1201229 DEMECARIUM CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1 "tensor([-9.4867e-02, -5.2611e-02, 1.9866e-01, 1.9400e-02, 1.1139e-01, -5.8514e-03, -5.7827e-02, 1.4506e-01, 1.2163e-01, 1.9988e-01, -3.2152e-01, -1.5027e-01, 2.5324e-01, 1.2418e-01, -3.3882e-01, -7.7369e-02, -2.4256e-01, 1.6865e-01, -1.5541e-02, -4.4897e-01, -3.1862e-01, 2.2328e-01, -1.6406e-01, 8.7738e-02, 3.9950e-02, -2.2635e-01, -2.9684e-02, 4.2876e-01, 3.9428e-02, -5.6342e-01, -1.7950e+00, -8.7971e-04])" CHEMBL1201231 PREDNISOLONE PHOSPHORIC ACID C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COP(=O)(O)O "tensor([-0.2708, -0.0285, 0.0613, 0.4373, 0.1465, -0.1938, -0.3022, 0.3039, 0.0643, 0.0703, -0.3816, -0.0872, 0.4835, 0.1215, -0.4080, -0.0702, -0.2714, 0.2411, -0.0276, -0.3312, -0.2570, 0.5774, -0.0239, -0.0559, 0.0141, -0.1922, -0.1670, 0.3573, 0.1495, -0.0801, -2.3394, 0.1129])" CHEMBL1201232 ISOPROPAMIDE CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C "tensor([-0.0500, -0.0202, -0.0388, 0.2352, -0.1430, -0.0681, -0.3314, 0.3278, 0.1819, -0.0513, -0.4385, -0.0916, 0.7935, 0.2395, -0.2261, -0.0418, -0.1188, 0.2115, -0.0389, -0.3104, -0.2179, 0.4841, -0.1428, 0.0640, -0.0212, -0.5157, -0.3373, 0.4642, 0.1977, -0.0667, -2.8661, 0.1591])" CHEMBL1201233 METHYLDOPATE CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1 "tensor([-0.0410, 0.3007, 0.6909, 0.5783, -0.0832, -0.2892, -0.0426, 0.1556, 0.3100, 0.1891, -0.5949, 0.0381, 0.9803, 0.3776, -0.3047, 0.1968, -0.5396, 0.3774, -0.1892, -0.3431, 0.1259, 1.3469, 0.1963, 0.1325, 0.2395, -0.4583, -0.3412, 0.6248, 0.2314, 0.1994, -4.5819, 0.3054])" CHEMBL1201234 MEPHENTERMINE CNC(C)(C)Cc1ccccc1 "tensor([-0.3672, 0.3252, 1.0224, 0.6372, -0.1340, -0.2548, -0.2393, 0.7652, 0.7899, 0.0645, -0.8702, -0.1380, 1.2861, 0.3515, -0.5079, -0.0843, -0.9236, 0.5236, -0.5432, -0.5060, -0.1265, 1.4649, -0.6217, 0.0297, 0.1002, -0.9223, -0.7548, 0.6599, 0.5735, 0.0227, -6.3610, 0.1622])" CHEMBL1201235 METHYLHOMATROPINE C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)C(O)c1ccccc1)C2 "tensor([-0.2584, 0.2050, 0.2277, 0.4464, 0.0863, -0.0731, -0.3528, 0.5133, 0.1536, 0.1600, -0.5742, -0.1086, 0.5811, 0.1319, -0.2967, -0.1749, -0.4345, 0.2540, -0.1213, -0.4081, -0.2868, 0.9635, -0.2802, -0.0071, 0.1610, -0.5562, -0.2785, 0.2791, 0.2844, -0.0914, -3.5588, 0.0357])" CHEMBL1201236 CARBIDOPA C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O "tensor([-0.3696, 0.0728, 0.8367, 0.4632, 0.2614, -0.0832, -0.1655, 0.4820, 0.3073, 0.4759, -0.6063, -0.2535, 1.0488, 0.3561, -0.7250, -0.0619, -0.8529, 0.6178, -0.2939, -0.7164, -0.0163, 1.1531, -0.2503, -0.2707, -0.0997, -0.2982, -0.2452, 0.5836, 0.6084, 0.1555, -4.6309, 0.2253])" CHEMBL1201237 LEVOBUNOLOL CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O "tensor([-0.1863, 0.1315, 0.1004, 0.3839, 0.0697, -0.0597, -0.1124, 0.5418, 0.0742, 0.2236, -0.4934, 0.0094, 0.7036, 0.1108, -0.5104, -0.1693, -0.3846, 0.2638, 0.0099, -0.4756, -0.5419, 0.7818, -0.0461, 0.0131, 0.0655, -0.4779, -0.2696, 0.6408, 0.1853, -0.5371, -3.5315, 0.0513])" CHEMBL1201239 IODAMIDE CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I "tensor([-1.1416e-01, 1.6297e-01, 2.5944e-01, 6.5684e-01, 2.1244e-01, -1.5322e-01, -5.0614e-02, 4.5614e-01, 4.8613e-01, 3.0929e-01, -5.4602e-01, -2.2434e-01, 7.4256e-01, 4.5081e-01, -4.1854e-01, -6.3112e-02, -5.0365e-01, 3.2545e-01, 1.9416e-03, -3.7780e-01, 1.9070e-01, 8.5395e-01, -1.3281e-01, 3.5300e-02, 1.1792e-01, -4.2827e-01, -4.3463e-01, 4.7457e-01, 3.5761e-01, 6.9538e-02, -3.5314e+00, 2.0919e-02])" CHEMBL1201242 INDECAINIDE CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21 "tensor([-6.7688e-02, -3.2149e-02, -1.7746e-02, 2.5713e-01, -1.2575e-01, -9.8269e-03, -3.6160e-01, 3.5990e-01, 3.0729e-01, -4.5408e-03, -5.0657e-01, -1.1024e-01, 8.0789e-01, 2.7852e-01, -2.1581e-01, -4.5235e-04, -7.3328e-02, 1.9062e-01, -1.3493e-01, -2.8006e-01, -2.2452e-01, 6.4833e-01, -1.2627e-01, 4.3248e-02, -8.0250e-02, -6.2367e-01, -3.7370e-01, 6.0720e-01, 3.1596e-01, -1.1272e-01, -3.2518e+00, 1.8414e-01])" CHEMBL1201243 IPODATE CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)O)c1I "tensor([-1.4836e-01, 6.2193e-02, 6.3359e-02, 4.1773e-01, 2.4868e-01, 6.6303e-04, -1.6467e-01, 5.1908e-01, 2.1324e-01, 1.7756e-01, -6.5728e-01, -1.5924e-01, 7.5291e-01, 3.0763e-01, -3.4858e-01, -3.1880e-01, -4.9273e-01, 4.9683e-01, -7.8874e-02, -4.4139e-01, -4.1119e-01, 8.9259e-01, -1.2754e-01, -4.2936e-02, 3.3530e-02, -4.8670e-01, -1.1291e-01, 7.4538e-01, 1.4072e-01, -5.6283e-01, -3.9282e+00, 1.2487e-01])" CHEMBL1201244 ROCURONIUM C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1 "tensor([-0.2429, 0.1366, -0.0834, 0.3197, 0.0173, 0.0589, -0.0390, 0.2406, -0.0980, 0.0836, -0.0105, -0.0309, 0.0539, -0.0611, -0.2014, -0.0778, -0.0595, 0.1042, 0.0973, -0.3350, -0.2988, 0.3371, -0.0585, 0.0848, 0.2427, -0.3847, -0.3060, 0.1290, 0.0166, -0.0691, -1.0675, -0.0391])" CHEMBL1201245 BROMODIPHENHYDRAMINE CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1 "tensor([-2.9869e-01, 8.0130e-02, 4.8687e-01, 4.3174e-01, 5.1297e-02, 1.3221e-03, -1.2058e-01, 3.7232e-01, 2.2751e-01, -2.1377e-03, -4.8654e-01, -1.3451e-01, 8.5818e-01, 2.6457e-01, -2.2350e-01, -8.0617e-02, -3.7854e-01, 4.0268e-01, -1.2360e-01, -4.6896e-01, -1.7678e-01, 9.9226e-01, -4.8364e-01, 4.5264e-02, 4.4617e-02, -6.2969e-01, -2.4022e-01, 3.2327e-01, 2.6895e-01, 1.3086e-01, -3.7448e+00, 1.3307e-01])" CHEMBL1201247 GOSERELIN CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O "tensor([-0.0395, 0.0717, 0.3147, 0.1038, 0.0163, -0.0644, 0.0464, 0.1668, 0.1240, 0.1154, -0.1655, -0.0076, 0.0910, 0.0395, -0.0895, 0.0353, -0.3011, 0.0532, -0.0883, -0.0801, 0.0495, 0.2300, -0.0533, 0.0197, 0.1690, -0.0625, -0.2142, 0.0390, 0.0897, 0.1229, -0.6890, -0.0137])" CHEMBL1201248 CISATRACURIUM COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC "tensor([-0.1498, 0.0974, 0.3632, 0.2288, 0.1592, 0.1241, 0.1691, 0.1387, 0.1538, 0.3016, -0.2751, -0.0718, 0.2358, 0.0045, -0.1263, -0.0642, -0.2871, 0.1103, -0.0874, -0.1735, 0.0433, 0.2393, -0.1143, -0.0983, 0.1078, -0.2547, 0.0623, 0.1052, -0.0030, 0.0675, -0.9647, 0.0134])" CHEMBL1201250 BENZQUINAMIDE CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O "tensor([-0.0741, 0.1960, 0.3150, 0.4178, 0.0124, -0.0726, -0.1543, 0.2189, 0.1422, 0.3574, -0.2352, 0.0535, 0.4845, 0.2305, -0.2169, 0.0617, -0.4163, 0.2005, -0.0760, -0.2708, 0.0823, 0.6152, -0.1166, 0.0728, 0.3105, -0.2999, -0.2211, 0.4547, 0.0795, 0.1180, -2.6541, 0.1485])" CHEMBL1201251 ARBUTAMINE Oc1ccc(CCCCNC[C@H](O)c2ccc(O)c(O)c2)cc1 "tensor([-0.0028, -0.0952, 0.2650, -0.0768, 0.1513, 0.0123, 0.3674, 0.1163, 0.0086, -0.1164, -0.0664, 0.0784, 0.1255, -0.1496, -0.1570, -0.0506, -0.0480, 0.0595, -0.1535, -0.1844, -0.0601, 0.1694, 0.0866, -0.1627, -0.1104, -0.0012, 0.1584, -0.0804, -0.1181, -0.0947, -0.5581, 0.1075])" CHEMBL1201255 HISTRELIN CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 "tensor([ 0.0300, 0.1222, 0.4258, 0.1072, 0.0135, -0.0743, 0.0672, 0.1423, 0.1202, 0.1314, -0.1462, 0.0407, 0.1186, 0.0276, -0.0121, 0.0095, -0.3193, 0.0258, -0.1482, 0.0259, 0.1288, 0.2311, -0.0068, 0.0038, 0.1745, -0.1075, -0.2565, -0.0479, -0.0089, 0.1547, -0.6904, 0.0093])" CHEMBL1201256 TRIMETHOBENZAMIDE COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC "tensor([-0.2315, -0.0299, 0.5841, 0.2999, 0.2437, -0.0450, 0.0283, 0.2689, 0.0527, 0.2172, -0.3998, -0.0273, 0.5409, 0.1837, -0.3762, -0.1453, -0.3537, 0.3583, 0.0053, -0.4547, -0.2104, 0.6831, -0.2190, -0.0614, 0.1396, -0.3898, 0.0190, 0.4612, 0.1999, -0.1486, -2.5640, 0.0626])" CHEMBL1201260 BETHANIDINE C/N=C(\NC)NCc1ccccc1 "tensor([-0.3371, 0.3071, 0.9620, 0.7527, 0.0523, -0.3312, -0.2193, 0.6741, 0.5509, 0.1727, -0.6815, -0.2412, 1.1824, 0.5526, -0.5526, -0.1679, -0.6560, 0.5217, -0.1944, -0.7454, -0.3307, 1.5596, -0.5416, 0.0540, -0.0685, -0.7797, -0.4395, 0.5141, 0.5981, 0.1846, -5.8140, -0.1026])" CHEMBL1201261 TYROPANOIC ACID CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I "tensor([-0.0148, -0.0082, -0.0493, 0.3151, -0.0525, -0.0527, -0.0644, 0.5021, 0.1171, 0.2675, -0.5683, 0.1894, 0.6690, 0.2736, -0.4085, -0.0919, -0.2443, 0.2961, -0.0813, -0.2759, -0.1833, 0.6857, 0.0971, 0.0427, 0.0370, -0.4948, -0.1290, 0.8215, 0.1681, -0.2521, -3.5403, 0.2243])" CHEMBL1201262 DIPIVEFRIN CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1 "tensor([-0.3365, 0.1558, 0.1250, 0.2309, 0.0369, -0.0489, -0.2140, 0.3370, 0.3746, 0.0087, -0.5701, -0.1427, 0.5783, 0.3545, -0.3058, -0.0737, -0.4217, 0.3035, -0.3070, -0.3851, -0.0467, 0.5395, -0.3815, 0.0711, 0.2187, -0.2133, -0.2781, 0.6084, 0.2167, -0.0970, -2.9579, 0.1284])" CHEMBL1201263 HYDROCORTAMATE CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C "tensor([-0.1175, 0.0038, -0.0553, 0.5058, -0.1051, -0.0726, -0.0782, 0.1885, -0.0038, 0.0400, -0.1760, -0.0810, 0.3868, 0.1565, -0.2144, -0.0247, -0.0571, 0.1434, -0.0439, -0.1553, -0.1919, 0.4887, 0.0971, 0.1401, -0.0672, -0.2627, -0.2672, 0.4939, 0.1473, -0.0083, -2.1916, 0.2164])" CHEMBL1201264 METHANTHELINE CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21 "tensor([ 0.1384, 0.2133, 0.3423, 0.2682, -0.1015, -0.1334, -0.1734, 0.2763, 0.1084, 0.2464, -0.4098, 0.0996, 0.7206, 0.2546, -0.2234, 0.0207, -0.2649, 0.0532, 0.0902, -0.2046, -0.1853, 0.6394, -0.1093, 0.1734, -0.0290, -0.4665, -0.1218, 0.5469, 0.0986, -0.3092, -3.1158, 0.1771])" CHEMBL1201265 METHYLPREDNISOLONE HEMISUCCINATE C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)CCC(=O)O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 "tensor([-3.4676e-02, 7.5876e-02, -1.8365e-03, 3.5417e-01, 2.8175e-02, -1.8839e-01, -1.1393e-01, 2.6043e-01, 1.2105e-01, -8.4754e-02, -1.1118e-01, -3.0775e-02, 4.2145e-01, 7.8780e-02, -2.2566e-01, 5.4912e-02, -2.4587e-01, 1.3968e-01, -2.8790e-01, -1.5576e-01, -3.1489e-01, 6.6314e-01, -1.0269e-02, -3.9979e-02, -6.3286e-03, -1.4981e-01, -2.7721e-01, 4.0196e-01, 3.7789e-01, -3.3679e-02, -2.0074e+00, 2.5074e-01])" CHEMBL1201266 LODOXAMIDE N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1 "tensor([-0.1013, -0.0932, -0.1479, -0.2175, 0.1708, 0.0378, -0.0259, 0.1038, 0.0059, 0.0102, -0.2631, -0.1185, -0.0056, 0.1873, -0.1422, 0.1114, -0.0584, 0.0313, -0.0080, 0.0722, 0.2392, 0.0649, -0.0353, -0.0316, 0.2304, 0.4767, 0.1322, 0.0432, -0.0666, -0.0344, 0.0525, -0.0166])" CHEMBL1201269 CHLORPHENTERMINE CC(C)(N)Cc1ccc(Cl)cc1 "tensor([-0.4586, 0.1234, 1.0707, 0.8718, 0.0734, -0.1078, -0.2025, 0.6210, 0.4295, 0.4088, -0.9504, -0.1055, 1.4130, 0.2918, -0.5129, -0.1004, -0.8390, 0.4890, -0.2839, -0.5871, -0.1830, 1.4675, -0.4721, -0.2009, 0.1571, -1.0143, -0.5856, 0.7346, 0.4851, 0.2499, -6.3377, 0.3291])" CHEMBL1201270 METHENAMINE C1N2CN3CN1CN(C2)C3 "tensor([-2.5278e-01, 2.0855e-01, 2.1149e-02, 1.3837e+00, 3.0764e-02, -6.5012e-02, -4.3610e-01, 3.7334e-01, 1.8117e-01, 3.5460e-03, 2.5212e-01, 2.1568e-01, 9.8774e-01, 2.3669e-01, -4.7014e-01, -3.0143e-01, -6.9315e-01, 9.4552e-01, 5.4497e-01, -7.2230e-01, -6.7291e-01, 1.2117e+00, -5.2415e-01, 2.7977e-01, 7.5347e-01, -1.0195e+00, -7.8930e-01, 1.1688e+00, 3.1752e-02, -3.5871e-01, -5.3653e+00, -2.6602e-02])" CHEMBL1201271 BUCLIZINE CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 "tensor([-0.1505, 0.0356, 0.3011, 0.2342, 0.0245, 0.0537, -0.0797, 0.2286, 0.0666, 0.0209, -0.2891, -0.0295, 0.6356, 0.1593, -0.1736, -0.0379, -0.2337, 0.2033, -0.0292, -0.2974, -0.1269, 0.6221, -0.2183, -0.0663, 0.1643, -0.4771, -0.2303, 0.2504, 0.1067, 0.1586, -2.3602, 0.1494])" CHEMBL1201273 PROTOKYLOL CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1 "tensor([-0.1985, 0.0467, 0.5527, 0.3423, 0.0068, -0.1282, 0.1489, 0.3337, 0.2748, 0.2185, -0.3658, 0.0863, 0.7748, 0.3026, -0.3126, -0.1509, -0.4447, 0.3166, -0.2345, -0.4012, 0.1475, 0.8298, -0.1570, -0.0994, 0.1203, -0.6191, -0.2773, 0.4161, 0.3668, 0.3009, -3.0695, 0.2046])" CHEMBL1201274 LEVOBETAXOLOL CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1 "tensor([-0.1102, 0.2342, 0.1094, 0.3826, -0.0153, -0.0896, -0.0678, 0.5350, -0.0316, 0.2013, -0.2412, 0.1635, 0.6848, 0.0537, -0.3319, -0.0811, -0.3855, 0.3620, -0.1348, -0.5901, -0.5583, 0.8112, -0.0471, 0.0062, 0.1851, -0.5888, -0.2212, 0.6823, 0.1218, -0.4779, -3.3618, 0.1306])" CHEMBL1201275 ISOSULFAN BLUE CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)O)cc1 "tensor([-0.0886, -0.1036, 0.1421, 0.1000, 0.0377, -0.1102, -0.1819, 0.2186, -0.0715, 0.1435, -0.3257, 0.0295, 0.5457, 0.2154, -0.3479, -0.0972, -0.0808, 0.1736, -0.0709, -0.2595, -0.1433, 0.2464, -0.0693, 0.0196, 0.0682, -0.2615, 0.1287, 0.5743, 0.0877, -0.1234, -2.0271, 0.1638])" CHEMBL1201281 CHLORAMPHENICOL SUCCINIC ACID O=C(O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1 "tensor([-0.0519, 0.0711, 0.0674, -0.0395, -0.0440, -0.0674, 0.1261, -0.0373, 0.0681, 0.1001, -0.0783, -0.0049, -0.0323, 0.0557, -0.0035, 0.0363, -0.1025, -0.1113, -0.1456, 0.0397, 0.0337, -0.0321, -0.1722, -0.0789, -0.0088, 0.2463, 0.1220, -0.0202, 0.0333, 0.1638, 0.0863, 0.1242])" CHEMBL1201284 CINACALCET C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 "tensor([-3.0436e-01, 2.7191e-02, 6.6816e-01, 1.9851e-01, -6.4492e-04, -1.2727e-01, 3.7743e-02, 2.4447e-01, 1.7730e-01, 9.7716e-02, -5.3862e-01, -1.2916e-02, 7.6769e-01, 1.8253e-01, -3.7941e-01, 5.5413e-03, -2.8221e-01, 3.5751e-01, -2.5429e-01, -2.7471e-01, 3.1097e-02, 7.9469e-01, -2.9524e-01, -6.6285e-02, -2.0162e-01, -4.9188e-01, -1.9448e-01, 2.0859e-01, 4.2791e-01, 2.3946e-01, -2.7813e+00, 1.5003e-01])" CHEMBL1201286 OXYPHENONIUM CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 "tensor([-0.0139, 0.0447, -0.0184, 0.3853, -0.0560, -0.0720, -0.4396, 0.3043, 0.0354, 0.2139, -0.3219, 0.0185, 0.6498, 0.1008, -0.2544, 0.1825, -0.2165, 0.1753, 0.0438, -0.3628, -0.1321, 0.5671, -0.1162, 0.2251, 0.1721, -0.4323, -0.3278, 0.5109, -0.0369, -0.1098, -3.1391, 0.1437])" CHEMBL1201287 DEXBROMPHENIRAMINE CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1 "tensor([-0.2743, 0.1468, 0.5162, 0.3485, -0.0595, 0.0246, -0.0088, 0.4192, 0.3227, 0.0339, -0.5708, -0.1196, 0.9054, 0.2600, -0.2688, -0.0563, -0.4950, 0.3176, -0.2350, -0.3884, -0.1377, 0.9752, -0.6084, 0.0452, -0.1051, -0.7584, -0.1988, 0.3445, 0.4633, 0.1193, -3.9282, 0.3214])" CHEMBL1201288 DANTROLENE O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1 "tensor([-0.0213, -0.0657, 0.1918, -0.1493, 0.0968, -0.0134, 0.0491, -0.1443, -0.0116, 0.0515, -0.0917, -0.0447, 0.0662, 0.1106, 0.0396, 0.0130, -0.0148, -0.0398, -0.0543, 0.0563, 0.1245, 0.1928, -0.1137, -0.1577, 0.1462, 0.2704, 0.1793, -0.1007, -0.1445, 0.1423, 0.0416, 0.0274])" CHEMBL1201289 CLINDAMYCIN PALMITATE CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC "tensor([ 5.6492e-03, -6.0471e-02, -1.1665e-01, 3.9904e-01, -1.5002e-01, -4.1759e-02, -6.8019e-02, 1.1412e-03, -4.7905e-02, 6.4272e-02, -1.1398e-01, 2.1856e-02, 2.3173e-01, 9.4572e-02, -2.5240e-01, 1.7947e-01, -2.3670e-01, -4.9225e-02, -3.9827e-02, -3.5884e-01, -8.6952e-02, 2.4216e-01, 5.7900e-02, 2.3331e-02, -5.2171e-02, -3.5144e-01, -3.6283e-01, 2.8193e-01, 6.6912e-02, -1.5291e-01, -1.6647e+00, -4.6956e-02])" CHEMBL1201291 IOXAGLIC ACID CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I "tensor([ 0.0119, 0.0309, -0.2500, 0.2726, 0.2001, -0.1230, -0.0772, 0.3386, 0.2350, 0.0192, -0.3368, -0.1794, 0.3668, 0.2898, -0.2703, -0.0664, -0.2227, 0.2431, 0.0248, -0.1801, 0.0671, 0.3482, 0.0668, 0.1009, 0.0341, -0.1185, -0.1852, 0.3774, 0.1399, -0.2408, -1.6276, -0.0380])" CHEMBL1201293 ACAMPROSATE CC(=O)NCCCS(=O)(=O)O "tensor([-0.2583, 0.1440, 0.1106, 1.1175, 0.0388, -0.1191, -0.8082, 0.7064, 0.4223, 0.3593, -0.5901, -0.2842, 1.3967, 0.3976, -0.6713, 0.0210, -0.6413, 0.4861, 0.1277, -1.1127, -0.7578, 1.3765, -0.2997, 0.0903, 0.3390, -0.7965, -0.7672, 1.2320, 0.2055, -0.3160, -6.9315, 0.1072])" CHEMBL1201294 DIPHENOXYLATE CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1 "tensor([ 1.1603e-02, -8.4964e-02, -8.9504e-02, 1.0318e-01, -1.2826e-01, 4.1095e-02, -2.3393e-01, 2.8092e-01, 6.3334e-02, -2.7332e-02, -3.2177e-01, 2.9211e-02, 6.0447e-01, 2.5680e-01, -1.8241e-01, 5.7869e-02, -3.9117e-02, 9.3747e-02, 5.7129e-02, -7.1304e-02, -1.0549e-01, 4.2503e-01, -1.2066e-01, 1.5453e-01, 5.7613e-02, -3.9566e-01, -2.4019e-01, 3.9901e-01, 6.3931e-02, -1.9291e-03, -2.2632e+00, 1.2577e-01])" CHEMBL1201295 BITOLTEROL Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1 "tensor([-0.2659, 0.0682, 0.6396, 0.0611, 0.1050, -0.0613, 0.0747, 0.2452, 0.0760, 0.0490, -0.4696, -0.0026, 0.5284, 0.1520, -0.2712, 0.0360, -0.4326, 0.2000, -0.2022, -0.2003, 0.0252, 0.5784, -0.2314, -0.1345, 0.2602, -0.3040, -0.1641, 0.2734, 0.2265, -0.1206, -2.0903, 0.1712])" CHEMBL1201300 IOTHALAMIC ACID CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I "tensor([-0.1318, 0.0632, -0.2701, 0.3246, 0.1423, -0.1095, -0.3806, 0.6076, 0.4603, -0.0406, -0.6183, -0.2696, 0.7093, 0.4172, -0.4869, -0.0693, -0.5396, 0.4329, -0.1930, -0.3263, 0.0339, 0.8327, -0.1173, 0.1088, 0.2294, -0.3665, -0.4033, 0.6803, 0.3141, -0.2616, -3.7325, 0.0731])" CHEMBL1201301 MANGAFODIPIR CC1=NC=C(C(=C1[O-])CN(CCN(CC2=C(C(=NC=C2COP(=O)(O)O)C)[O-])CC(=O)O)CC(=O)O)COP(=O)(O)O.[Mn+2] "tensor([-6.7543e-02, 1.4508e-01, 4.4790e-01, 6.6099e-01, -1.8124e-04, 7.5431e-04, 1.1773e-01, 2.1433e-01, 1.7272e-01, 2.5869e-01, -6.3857e-02, -2.5263e-02, 3.9551e-01, -2.0636e-02, -1.5799e-01, -9.0343e-02, -3.6865e-01, 1.8843e-01, 1.0788e-01, -1.5831e-01, 2.5841e-01, 5.1487e-01, -1.6852e-01, -1.2986e-01, 2.3176e-01, -3.6068e-01, -2.9836e-01, 1.1436e-02, 1.6712e-01, 1.5128e-01, -1.6031e+00, 7.7908e-02])" CHEMBL1201302 DEXAMETHASONE PHOSPHORIC ACID C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O "tensor([-0.0496, 0.0626, 0.0247, 0.3799, 0.0344, -0.2269, -0.3627, 0.3195, -0.0154, 0.0164, -0.1787, -0.0546, 0.4079, 0.2733, -0.5656, -0.0210, -0.3288, 0.1772, -0.1018, -0.3516, -0.1596, 0.5026, -0.1418, -0.0520, 0.0119, -0.1846, -0.2146, 0.2438, 0.3255, -0.1051, -2.1946, -0.0149])" CHEMBL1201303 PYRVINIUM Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1 "tensor([-0.0093, 0.0118, 0.3039, 0.1975, 0.1386, -0.1164, -0.2314, 0.3455, 0.2220, 0.2155, -0.6779, 0.1546, 0.5605, 0.2087, -0.2515, -0.1359, -0.2571, 0.1941, -0.0502, -0.2333, -0.2894, 0.4488, -0.2687, -0.0806, 0.0348, -0.3936, -0.0051, 0.4997, 0.2892, -0.0517, -2.4894, 0.1922])" CHEMBL1201304 INDOCYANINE GREEN CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21 "tensor([ 0.0058, -0.0652, 0.0887, 0.0667, 0.1276, 0.0587, -0.0731, 0.1473, 0.0256, 0.1635, -0.2853, 0.0243, 0.2802, 0.0772, -0.1171, 0.0100, -0.0709, 0.0818, 0.1325, -0.2049, -0.2459, 0.2895, -0.1515, 0.0091, 0.0669, -0.2643, -0.0707, 0.3247, 0.0291, -0.3545, -1.3044, 0.0723])" CHEMBL1201308 IOFETAMINE CC(C)NC(C)Cc1ccc(I)cc1 "tensor([-0.2915, 0.1860, 0.9645, 0.6504, -0.0251, -0.2083, -0.1470, 0.5775, 0.3594, 0.2930, -0.6285, -0.0418, 1.2131, 0.3331, -0.4120, 0.0646, -0.5532, 0.5191, -0.3681, -0.7969, -0.0848, 1.2383, -0.2997, -0.0481, 0.2086, -0.9332, -0.5673, 0.6908, 0.5093, 0.2171, -5.4343, 0.2815])" CHEMBL1201309 NAFARELIN CC(C)C[C@H](NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O "tensor([-0.0467, 0.0304, 0.4180, 0.0954, 0.0131, -0.0595, 0.1304, 0.1389, 0.1272, 0.1185, -0.1756, 0.0302, 0.1306, 0.0418, -0.0683, -0.0166, -0.2215, 0.0348, -0.0937, -0.0522, 0.0919, 0.2319, -0.0610, -0.0100, 0.0930, -0.1530, -0.1979, -0.0085, 0.1303, 0.1944, -0.6416, 0.0022])" CHEMBL1201313 CHLOPHEDIANOL CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl "tensor([-2.1332e-01, -6.1486e-02, -4.5604e-02, 2.2973e-01, -6.7223e-02, 8.5892e-02, -4.0094e-01, 4.9510e-01, 2.6910e-01, -1.2684e-01, -5.6863e-01, -1.9248e-01, 8.3850e-01, 3.3906e-01, -3.4234e-01, -2.1984e-01, -1.6767e-01, 2.5710e-01, -1.0132e-01, -2.8340e-01, -4.4294e-01, 7.8761e-01, -2.9763e-01, 3.6289e-03, -4.6998e-02, -6.6299e-01, -2.5497e-01, 4.7456e-01, 4.0605e-01, -7.9478e-02, -3.7655e+00, 9.2757e-02])" CHEMBL1201314 VALGANCICLOVIR CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21 "tensor([-0.2777, 0.1739, -0.0758, 0.4065, -0.0986, -0.1796, -0.3064, 0.4679, 0.1894, 0.1261, -0.2413, -0.0050, 0.5379, 0.1890, -0.4259, -0.0040, -0.4133, 0.3422, -0.1729, -0.4715, -0.2199, 0.5456, -0.1971, 0.1839, 0.2267, -0.1964, -0.3307, 0.6991, 0.2864, -0.1796, -2.9408, 0.0945])" CHEMBL1201317 TRICLOFOS O=P(O)(O)OCC(Cl)(Cl)Cl "tensor([-2.8339e-01, -7.7934e-02, -2.1394e-01, 1.5976e-01, -9.7829e-02, 1.6719e-01, 1.6209e-01, 7.9045e-02, 4.0042e-02, 1.9921e-01, 7.0600e-02, -1.3721e-01, 4.0823e-02, 1.2034e-01, 1.1978e-01, -6.4320e-02, 2.5963e-01, -9.9468e-02, 2.6310e-02, 1.6284e-01, -3.8975e-02, -1.2196e-01, -7.2278e-02, -2.3682e-01, 2.4780e-03, 7.6079e-01, 9.6186e-02, -1.1731e-01, -6.5830e-02, -3.6603e-02, -1.4858e-01, 4.2729e-04])" CHEMBL1201319 METARAMINOL C[C@H](N)[C@H](O)c1cccc(O)c1 "tensor([-0.6245, 0.1839, 0.5460, 0.4806, -0.0847, -0.2977, -0.4260, 0.6749, 0.2674, 0.2068, -1.0044, -0.1430, 1.4559, 0.2950, -0.6951, -0.0757, -0.7407, 0.5532, -0.3902, -0.8317, -0.3304, 1.3976, -0.2474, -0.1231, -0.0987, -0.9249, -0.4336, 0.9306, 0.7363, 0.0399, -6.2725, 0.4456])" CHEMBL1201320 ESOMEPRAZOLE COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1 "tensor([-0.2040, 0.1417, 0.5267, 0.2565, 0.1179, -0.0340, 0.2227, 0.4752, 0.2228, 0.2670, -0.9130, 0.0878, 0.6769, 0.0047, -0.2979, -0.1116, -0.5359, 0.3009, -0.1099, -0.4195, -0.3828, 0.6267, -0.3099, -0.0323, -0.0896, -0.3965, -0.0996, 0.4507, 0.3096, 0.0153, -3.0421, 0.0086])" CHEMBL1201321 DIFENOXIN N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1 "tensor([ 0.0771, -0.1573, -0.1516, -0.1852, -0.0067, 0.1033, -0.0128, 0.0442, -0.0103, -0.0923, -0.1596, -0.0161, 0.1847, 0.1001, 0.0639, 0.0332, 0.1712, -0.0502, 0.0882, 0.1739, -0.0093, -0.0332, -0.1125, -0.0033, -0.0302, 0.0474, -0.0171, -0.1391, -0.0656, 0.0654, 0.0574, 0.0032])" CHEMBL1201322 THONZONIUM CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1 "tensor([ 0.0259, -0.1701, 0.3231, 0.3565, -0.1286, 0.0292, 0.0758, 0.1513, 0.0300, 0.3285, -0.1408, -0.0816, 0.3286, -0.0755, -0.2292, 0.2322, -0.2425, 0.1209, 0.0852, -0.4230, -0.1085, 0.3280, -0.0509, 0.1359, 0.0608, -0.4763, -0.3573, 0.2420, 0.0546, -0.1330, -2.0865, 0.1397])" CHEMBL1201323 BETAZOLE NCCc1cc[nH]n1 "tensor([-0.6415, 0.3095, 1.1293, 0.9431, 0.4453, 0.0796, 0.2364, 0.3284, 1.0983, -0.3675, -0.2549, 0.0895, 0.7825, 0.0752, -0.5007, -0.2661, -0.7449, 0.3801, -0.0206, -0.4690, 0.1007, 1.1855, -0.5039, -0.0263, -0.2166, -0.7866, -0.4672, -0.3835, 0.4950, 0.8177, -5.6662, 0.5224])" CHEMBL1201324 IODOXAMATE O=C(CCOCCOCCOCCOCCC(O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I "tensor([ 0.0860, -0.1184, -0.1658, 0.1266, 0.1884, 0.0102, 0.1931, 0.0128, -0.0994, 0.1538, 0.1216, -0.0151, 0.0203, -0.0414, -0.0518, 0.0140, -0.0965, 0.1212, 0.1633, -0.0574, 0.0294, 0.0900, 0.0407, 0.0034, 0.0622, 0.1600, 0.0820, 0.0895, -0.1843, -0.2687, 0.1181, -0.0037])" CHEMBL1201325 HEXOCYCLIUM C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1 "tensor([-0.1824, -0.0560, -0.0425, 0.4852, 0.0906, 0.0163, -0.3963, 0.3937, 0.1679, 0.1592, -0.2746, -0.1606, 0.5922, 0.1380, -0.2343, -0.1348, -0.2465, 0.2911, -0.0375, -0.4946, -0.4215, 0.6181, -0.2767, 0.0165, 0.0637, -0.5817, -0.2803, 0.4166, 0.1343, -0.0924, -3.2803, 0.0168])" CHEMBL1201327 ACETRIZOIC ACID CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I "tensor([-0.1515, -0.0454, 0.1194, 0.5222, 0.2695, -0.1516, -0.3347, 0.6222, 0.2319, 0.2796, -0.8133, -0.1216, 1.0342, 0.3421, -0.5712, -0.1621, -0.5382, 0.4521, -0.0204, -0.4473, -0.3657, 1.0011, -0.0885, -0.0304, 0.0575, -0.5500, -0.2492, 1.0243, 0.3359, -0.5061, -4.6574, 0.2274])" CHEMBL1201328 CARPHENAZINE CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2 "tensor([-1.1869e-02, -8.6445e-02, 1.2978e-02, 2.5906e-01, -8.1700e-02, 7.7480e-04, -8.1569e-02, 2.6709e-01, 3.7908e-02, 2.2539e-01, -1.7200e-01, 1.0480e-02, 5.5920e-01, 2.4399e-01, -2.7667e-01, -4.4444e-02, -1.4604e-01, 1.7149e-01, 7.3431e-02, -3.1003e-01, -1.7088e-01, 3.9525e-01, -1.3810e-02, 1.2374e-01, 1.2059e-02, -4.0726e-01, -1.6480e-01, 6.4146e-01, 7.8076e-02, -2.7764e-01, -2.5746e+00, 1.7751e-01])" CHEMBL1201329 TRIMETHAPHAN O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1 "tensor([-0.0811, 0.1278, 0.6413, 0.1781, -0.0036, -0.0348, 0.5287, -0.0881, 0.0898, 0.2457, 0.2086, -0.0115, 0.0662, 0.1065, 0.1155, 0.0197, -0.0282, -0.0751, 0.0541, -0.0457, 0.3780, 0.1995, -0.2994, -0.0065, -0.0087, 0.0464, -0.1224, -0.4879, 0.0859, 0.3247, 0.0335, -0.0749])" CHEMBL1201334 TRIPTORELIN CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O "tensor([-0.0228, 0.0643, 0.4045, 0.1025, 0.0191, -0.0686, 0.1449, 0.1458, 0.1339, 0.1224, -0.1952, 0.0357, 0.1183, 0.0440, -0.0469, -0.0033, -0.2470, 0.0451, -0.0850, -0.0782, 0.0704, 0.2211, -0.0552, 0.0182, 0.0738, -0.1399, -0.2245, -0.0173, 0.1179, 0.2212, -0.6533, 0.0038])" CHEMBL1201335 GLYCOPYRRONIUM C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1 "tensor([-0.2006, 0.0271, -0.0561, 0.3252, 0.1062, -0.0739, -0.4142, 0.4250, 0.1755, 0.0982, -0.4698, -0.1192, 0.5911, 0.1768, -0.2900, -0.1066, -0.3701, 0.3239, -0.1827, -0.4118, -0.3578, 0.7203, -0.3445, 0.0777, 0.0984, -0.4511, -0.2180, 0.4052, 0.1731, -0.1252, -3.2537, 0.0403])" CHEMBL1201336 FOSPHENYTOIN O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O "tensor([ 0.0137, -0.0772, -0.1371, -0.2714, -0.0418, 0.0468, -0.0220, 0.0791, -0.0017, -0.1305, -0.0256, -0.0991, 0.1374, 0.1724, -0.0649, 0.0919, 0.0847, -0.0777, 0.0760, 0.1772, 0.0319, 0.1306, -0.1085, -0.0056, 0.0706, 0.3200, 0.0326, -0.1410, -0.0090, -0.0301, 0.0476, -0.0843])" CHEMBL1201338 CYCLOPENTOLATE CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 "tensor([-0.1807, 0.0617, 0.1762, 0.5219, 0.0499, -0.0684, -0.3307, 0.4202, 0.3043, 0.1466, -0.4922, -0.1062, 0.6828, 0.2037, -0.2459, -0.0859, -0.5012, 0.3822, -0.1353, -0.3917, -0.2952, 0.8400, -0.4762, 0.0893, 0.0630, -0.4682, -0.2545, 0.4209, 0.1762, -0.0319, -3.5672, 0.0717])" CHEMBL1201340 DIPHEMANIL C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1 "tensor([-0.1549, -0.0886, -0.0358, 0.2457, 0.0659, 0.0093, -0.4230, 0.4623, 0.2018, -0.0570, -0.5959, -0.1406, 0.8282, 0.2821, -0.2676, -0.1775, -0.1708, 0.2859, -0.0759, -0.2936, -0.3971, 0.7662, -0.3387, 0.0168, -0.0613, -0.6634, -0.1939, 0.4231, 0.2647, -0.0387, -3.5814, 0.0594])" CHEMBL1201341 ECHOTHIOPHATE CCOP(=O)(OCC)SCC[N+](C)(C)C "tensor([-1.0135e-01, 1.5011e-01, -2.4943e-03, 8.2567e-01, -2.7929e-01, -1.2085e-01, -6.6034e-01, 4.4151e-01, 6.7602e-02, 3.6827e-01, -2.2503e-01, 2.3953e-02, 1.0765e+00, 1.3334e-01, -5.4834e-01, 2.0614e-01, -3.5250e-01, 3.6354e-01, 2.7980e-01, -5.9832e-01, -2.3893e-01, 1.1350e+00, -1.7595e-02, 2.4038e-01, 2.1581e-01, -5.8788e-01, -3.9105e-01, 9.5535e-01, 1.1420e-01, -1.8486e-01, -5.2745e+00, 1.8528e-01])" CHEMBL1201342 METHIXENE CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1 "tensor([-0.0654, 0.1375, 0.3237, 0.1689, -0.0128, -0.0322, 0.0722, 0.4817, 0.3048, 0.1415, -0.5037, 0.0195, 0.6606, 0.3078, -0.3027, -0.2613, -0.3478, 0.2552, -0.1761, -0.4028, -0.5103, 0.7059, -0.3640, 0.0244, -0.1713, -0.6309, -0.0751, 0.4757, 0.3953, -0.4434, -3.3885, 0.1053])" CHEMBL1201345 TETRADECYL SULFURIC ACID CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)O "tensor([-0.1585, 0.1126, -0.1640, 0.3826, -0.3053, -0.0464, -0.2362, 0.5065, 0.1728, 0.3124, -0.3416, 0.1957, 0.6389, 0.1446, -0.4499, 0.0659, -0.3268, 0.3172, -0.2921, -0.5508, -0.3512, 0.7451, -0.0080, 0.1496, 0.1928, -0.5870, -0.4601, 0.6679, 0.1826, -0.0775, -4.1849, 0.1762])" CHEMBL1201346 BALSALAZIDE O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1 "tensor([-0.0195, -0.1647, 0.0723, -0.2819, 0.1376, 0.0080, 0.1121, 0.0557, -0.1221, -0.0256, -0.1841, -0.0299, 0.0746, 0.0548, -0.1109, 0.0471, -0.0859, 0.0129, -0.0439, 0.1019, -0.0345, 0.0768, 0.0286, -0.0950, 0.0936, 0.3336, 0.1881, 0.0199, -0.1186, -0.2853, 0.0713, 0.0173])" CHEMBL1201347 ANILERIDINE CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1 "tensor([-0.0836, 0.0092, 0.3973, 0.3638, -0.0966, -0.0347, -0.0864, 0.2716, 0.0763, 0.1873, -0.3268, 0.0670, 0.6928, 0.2027, -0.2413, 0.1391, -0.2865, 0.2222, -0.0070, -0.2410, 0.0827, 0.7237, -0.1900, 0.1353, 0.1500, -0.4889, -0.2739, 0.4263, 0.0699, 0.1489, -2.9871, 0.1797])" CHEMBL1201348 MENADIOL DIPHOSPHORIC ACID Cc1cc(OP(=O)(O)O)c2ccccc2c1OP(=O)(O)O "tensor([-0.2844, 0.0176, 0.7495, 0.4373, 0.0137, -0.2129, -0.0306, 0.2731, 0.4480, 0.2966, -0.5602, -0.0830, 0.8957, 0.3400, -0.4099, -0.1247, -0.4846, 0.3667, -0.1091, -0.3052, 0.2992, 0.9549, -0.3576, -0.1929, 0.1072, -0.5212, -0.3729, 0.3662, 0.3934, 0.1800, -3.5063, 0.1850])" CHEMBL1201349 HEXAFLUORENIUM C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21 "tensor([ 0.0084, 0.0569, 0.2012, 0.1295, -0.0040, 0.0147, -0.1641, 0.0713, 0.2504, 0.0117, -0.3152, -0.1017, 0.4541, 0.1224, -0.0128, -0.0349, -0.0450, 0.0655, 0.0063, -0.2004, -0.0595, 0.5959, -0.2292, 0.0132, -0.1399, -0.5366, -0.1488, 0.0786, 0.1396, 0.0527, -1.9241, 0.0647])" CHEMBL1201352 RAPACURONIUM C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1 "tensor([-0.2271, 0.1119, -0.0788, 0.2751, 0.0171, 0.0455, -0.0486, 0.1941, -0.0626, 0.0924, -0.0583, -0.0879, 0.0482, -0.0711, -0.1720, -0.0337, -0.1151, 0.0828, 0.0245, -0.2846, -0.2658, 0.2767, -0.0494, 0.0955, 0.2106, -0.3131, -0.2991, 0.0985, -0.0318, -0.0707, -0.9292, -0.0458])" CHEMBL1201353 DEXCHLORPHENIRAMINE CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 "tensor([-0.2580, 0.1690, 0.5207, 0.3139, -0.0680, 0.0253, 0.0080, 0.4048, 0.3283, 0.0519, -0.5415, -0.1228, 0.8933, 0.2747, -0.2629, -0.0792, -0.4827, 0.3156, -0.2437, -0.4158, -0.1675, 0.9807, -0.5889, 0.0277, -0.1134, -0.7854, -0.1964, 0.3389, 0.4689, 0.1382, -3.9342, 0.3210])" CHEMBL1201354 TRIDIHEXETHYL CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1 "tensor([-0.0542, -0.0205, -0.0293, 0.4658, -0.1282, -0.0635, -0.3811, 0.3415, 0.0647, 0.2570, -0.2735, 0.0131, 0.7425, 0.1109, -0.2440, 0.0675, -0.1417, 0.1521, -0.0147, -0.3753, -0.2145, 0.4907, -0.0423, 0.1332, 0.0336, -0.5795, -0.3612, 0.5578, 0.0310, -0.0417, -3.4465, 0.1618])" CHEMBL1201355 CERULETIDE CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O "tensor([-4.9142e-02, 3.1415e-02, 3.0533e-01, 1.6183e-01, -4.9999e-04, -7.4257e-02, 6.6203e-02, 1.4148e-01, 1.4877e-01, 2.9136e-02, -1.5004e-01, 2.4825e-02, 1.4487e-01, 8.0455e-02, -7.0765e-02, -6.6547e-02, -2.2680e-01, 9.8720e-03, -8.8375e-02, -3.9847e-02, 1.3003e-03, 1.7576e-01, -6.2867e-02, -6.3280e-02, 6.9800e-02, -8.2797e-02, -1.3287e-01, 3.4705e-02, 8.8908e-02, 1.2826e-01, -6.3371e-01, -6.4148e-02])" CHEMBL1201356 METHYLERGONOVINE CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 "tensor([ 0.0052, 0.1533, 0.0169, 0.1591, -0.2379, -0.0758, -0.3567, 0.3470, -0.0439, 0.0963, -0.5185, 0.1014, 0.4806, 0.1323, -0.4482, 0.0688, -0.2552, 0.3309, -0.0633, -0.1878, -0.2255, 0.8073, 0.0481, 0.1404, 0.1528, -0.4289, -0.1957, 0.6098, 0.1948, 0.0440, -3.0637, 0.3017])" CHEMBL1201409 TECHNETIUM TC 99M ALBUMIN COLLOID 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201410 TECHNETIUM TC 99M ALBUMIN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201411 TECHNETIUM TC 99M FERPENTETATE C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O.C(C(C1C(=C(C(=O)O1)O)O)O)O.[Fe].[Tc] "tensor([-0.1629, -0.0814, -0.1207, 0.5938, -0.0920, -0.0032, 0.0345, 0.1657, 0.1570, -0.0532, 0.0427, 0.1136, 0.1926, 0.2035, -0.1387, -0.2319, -0.0770, 0.2017, 0.2386, -0.2315, -0.2754, 0.0424, -0.1391, 0.0205, 0.1962, -0.1930, -0.2547, 0.5154, 0.0428, -0.0366, -1.3853, -0.0606])" CHEMBL1201412 TECHNETIUM TC-99M ALBUMIN MICROSPHERES KIT 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201413 TECHNETIUM TC 99M DEPREOTIDE CC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)C)CCSCC(=O)NCC(C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)N)N.[Tc] "tensor([-0.0390, -0.0360, 0.2253, 0.1512, 0.0240, -0.0705, 0.1882, 0.1402, 0.1536, 0.1017, -0.1420, 0.0991, 0.0805, 0.1258, -0.1586, 0.0550, 0.0289, 0.1342, 0.0642, -0.3785, -0.0119, 0.0993, -0.1641, 0.0631, 0.0121, -0.1356, -0.1268, 0.0458, 0.1543, 0.2477, -0.6613, -0.0609])" CHEMBL1201414 TINZAPARIN SODIUM 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201419 LUTROPIN ALFA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201420 UROKINASE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201421 PEGAPTANIB SODIUM COCCOC(=O)NCCCCC(C(=O)NCCCCCCCOP(=O)(C)O)NC(=O)OCCOC "tensor([-0.1818, -0.0316, -0.1454, 0.4337, -0.0398, -0.0217, -0.1573, 0.2166, 0.1652, 0.1159, 0.0024, -0.2129, 0.2740, 0.0797, -0.3011, 0.0645, -0.3174, 0.2725, 0.0048, -0.5750, -0.2816, 0.4347, -0.1777, 0.1451, 0.1575, -0.1509, -0.2954, 0.3734, 0.0099, -0.1470, -2.0056, -0.0695])" CHEMBL1201431 DORNASE ALFA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201438 ALDESLEUKIN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201439 BASILIXIMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201441 COLISTIMETHATE SODIUM CCC(C)CCCCC(=O)NC(CCNCS(=O)(=O)[O-])C(=O)NC(C(C)O)C(=O)NC(CCNCS(=O)(=O)[O-])C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCNCS(=O)(=O)[O-])CC(C)C)CC(C)C)CCNCS(=O)(=O)[O-])CCNCS(=O)(=O)[O-])C(C)O.[Na+].[Na+].[Na+].[Na+].[Na+] "tensor([ 0.1125, 0.0976, -0.0376, 0.1300, 0.1016, -0.0616, -0.2086, 0.1210, 0.0723, 0.0396, 0.0898, 0.0896, 0.0423, -0.0266, -0.0923, 0.1307, -0.0476, 0.0406, 0.0434, -0.3524, -0.1075, 0.0381, 0.0205, 0.0539, 0.3079, 0.0075, -0.2097, 0.0751, -0.1660, -0.0776, -0.5972, -0.1070])" CHEMBL1201444 CRYPTENAMINE ACETATES 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201446 BENTOQUATAM O.O=[Al]O[Al]=O.O=[Si]=O "tensor([-0.1830, 0.4931, -0.1591, 0.2446, 0.3409, 0.0204, 0.1295, 0.2909, 0.6007, -0.3409, -0.1208, -0.0223, 0.5469, -0.1156, -0.5238, -0.4442, -0.2923, 0.4638, -1.1385, -0.5894, -0.5707, 0.5016, 0.0834, 0.2120, -0.1645, 0.3475, -0.2538, 0.4406, 0.0620, -0.3270, -5.0827, 0.6151])" CHEMBL1201447 CALFACTANT 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201448 ARDEPARIN SODIUM 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201450 ALBUMIN, CHROMATED CR 51 SERUM 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201451 ALBUMIN HUMAN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201452 ALBUMIN, IODINATED I 125 SERUM 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201453 ALBUMIN, IODINATED I 131 SERUM 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201454 ALSEROXYLON C1C(O1)CCl.C(CNCCNCCNCCN)N "tensor([-0.1282, 0.1837, -0.0146, 0.4817, 0.0091, -0.1181, -0.1201, 0.2033, 0.3669, -0.1784, 0.0650, 0.0927, 0.5430, 0.0438, -0.2155, -0.0943, -0.2604, 0.5129, -0.3240, -0.7449, -0.4479, 0.2230, -0.0534, 0.0903, 0.3087, -0.6139, -0.8008, 0.5375, -0.0552, -0.2405, -2.9671, -0.0698])" CHEMBL1201457 CELLULOSE SODIUM PHOSPHATE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201458 ETHIODIZED OIL 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201459 DESOXYRIBONUCLEASE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201460 DALTEPARIN SODIUM 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201461 DEXTROMETHORPHAN POLISTIREX CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC.Br "tensor([-0.3693, 0.0546, 0.4730, 0.5805, 0.0709, 0.0663, -0.1376, 0.3403, 0.2752, 0.3749, -0.3976, -0.1153, 0.6710, 0.2094, -0.2470, 0.0193, -0.5031, 0.5273, -0.1668, -0.5771, -0.1856, 0.7320, -0.2556, -0.1182, 0.1460, -0.5661, -0.3153, 0.3407, 0.3235, 0.2502, -3.5348, 0.1531])" CHEMBL1201463 CODEINE POLISTIREX CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O "tensor([-0.1108, 0.1720, 0.3298, 0.5964, 0.2563, -0.0952, -0.0811, 0.4657, 0.3878, 0.3449, -0.4768, -0.1016, 0.5718, 0.3622, -0.1409, -0.1828, -0.4618, 0.4216, -0.1314, -0.4937, -0.1105, 0.7366, -0.3008, -0.0570, 0.1357, -0.5483, -0.2918, 0.3112, 0.3093, 0.1792, -3.4032, 0.0663])" CHEMBL1201464 CHORIOGONADOTROPIN ALFA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201465 CHYMOTRYPSIN C1=CC=C(C=C1)CC(C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)CNC(=O)CNC(=O)CCC(=O)O "tensor([-0.1124, 0.0287, 0.2845, -0.0108, 0.0383, -0.0318, 0.0754, 0.1339, 0.1032, -0.0860, -0.1748, 0.2470, 0.2256, 0.0739, -0.1779, 0.0335, -0.2061, 0.1438, -0.1817, 0.0123, -0.1487, 0.2123, -0.1241, -0.0234, 0.2045, -0.1699, -0.0974, 0.3651, 0.0351, -0.1440, -1.1492, -0.0689])" CHEMBL1201466 ESTROGENS, CONJUGATED SYNTHETIC A CC12CCC3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)[O-])C1CCC2=O.[Na+] "tensor([-0.1980, 0.0301, 0.4074, 0.4682, 0.0520, -0.1135, -0.1210, 0.3556, 0.2933, 0.2880, -0.5889, 0.0924, 0.6332, 0.1479, -0.2511, -0.1467, -0.4382, 0.2480, -0.2041, -0.3515, -0.1214, 0.5778, -0.3258, -0.0943, 0.1433, -0.4562, -0.2406, 0.3822, 0.2346, 0.1693, -2.9312, 0.2017])" CHEMBL1201467 SYNTHETIC CONJUGATED ESTROGENS, B 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201468 ESTROGENS, ESTERIFIED CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O "tensor([-0.2183, 0.0965, 0.6037, 0.4629, 0.1155, -0.0984, -0.1435, 0.4327, 0.2955, 0.4022, -0.5753, 0.0598, 0.6509, 0.1686, -0.3012, -0.0754, -0.5327, 0.2820, -0.2738, -0.5632, -0.2672, 0.7920, -0.2500, -0.1245, 0.2238, -0.6851, -0.4392, 0.3853, 0.3570, 0.2264, -3.7533, 0.1987])" CHEMBL1201469 GRAMICIDIN CC(C)CC(C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(C)C)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)NC(CC(C)C)C(=O)NC(CC7=CNC8=CC=CC=C87)C(=O)NCCO)NC(=O)C(C)NC(=O)CNC(=O)C(C(C)C)NC=O "tensor([ 0.0678, 0.0608, 0.2198, 0.0164, 0.0749, -0.1190, 0.1415, 0.1259, 0.1455, 0.0674, -0.1766, 0.1657, 0.0195, 0.1255, -0.1075, 0.0237, 0.0205, 0.1108, 0.0338, -0.2836, -0.0439, 0.1286, -0.1338, 0.0664, -0.0201, -0.0764, -0.1054, -0.0520, 0.1412, 0.2998, -0.4325, -0.0787])" CHEMBL1201470 HYDROCODONE POLISTIREX CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4 "tensor([-0.1377, 0.1410, 0.2875, 0.6599, 0.2448, -0.0654, -0.0478, 0.4550, 0.4147, 0.3154, -0.5387, -0.1002, 0.6260, 0.3516, -0.1259, -0.1803, -0.4444, 0.4455, -0.1350, -0.4625, -0.0492, 0.6968, -0.3820, -0.0253, 0.0842, -0.5331, -0.2596, 0.3588, 0.2586, 0.1687, -3.3958, 0.0928])" CHEMBL1201471 HYDROXYPROPYL CELLULOSE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201472 ICODEXTRIN C1=CC(=C(C(=C1)Cl)C=NN=C(N)N)Cl "tensor([-0.4070, 0.1869, 0.4339, 0.3314, 0.0944, 0.0536, 0.0958, 0.1789, 0.0591, -0.1329, -0.3537, 0.1034, 0.6369, 0.2923, -0.3162, 0.3280, -0.3220, 0.5111, -0.1285, 0.0534, -0.0426, 0.9125, -0.1608, 0.1609, 0.4496, -0.5795, -0.4762, 0.4384, 0.3125, -0.0366, -3.2427, -0.1670])" CHEMBL1201473 COLESEVELAM HYDROCHLORIDE [H+].CCCCCCCCCCNCC=C.C[N+](C)(C)CCCCCCNCC=C.C=CCN.C1C(O1)CCl.[Cl-].[Cl-] "tensor([ 0.0169, 0.0742, -0.2949, -0.1752, -0.2155, 0.1350, 0.0337, -0.1701, -0.1008, 0.2274, 0.2761, -0.0200, -0.1753, 0.0206, -0.0176, 0.2289, 0.1051, 0.4030, 0.0445, -0.3585, 0.0237, -0.2406, 0.1177, 0.1268, 0.0235, 0.1056, -0.1575, -0.2846, -0.2140, 0.0747, -0.2808, 0.0134])" CHEMBL1201474 COLESTIPOL HYDROCHLORIDE C(CNCCNCCNCCN)N.Cl "tensor([-0.2424, 0.1459, 0.0965, 0.5987, -0.0146, -0.1951, -0.2248, 0.2967, 0.4568, -0.4904, 0.1231, 0.0079, 0.7551, 0.0400, -0.3803, 0.0070, -0.2237, 0.7174, -0.3217, -1.0390, -0.4118, 0.2778, -0.1395, 0.1846, 0.4730, -0.8024, -1.1661, 0.7188, 0.0300, -0.4215, -4.4900, -0.1515])" CHEMBL1201476 ENOXAPARIN SODIUM CC1C(C(OC(C1OC2CC(C(C(C2O)O)OC3C(C(C(C(O3)COS(=O)(=O)O)OC4C(C(C=C(O4)C(=O)[O-])O)O)O)NC(=O)C)C(=O)[O-])CO)OC5C(C(C(OC5C(=O)[O-])OC6C7COC(O7)C(C6O)NS(=O)(=O)[O-])O)O)NC(=O)C.[Na+].[Na+].[Na+].[Na+] "tensor([ 0.0358, 0.1151, -0.0922, 0.1334, 0.1225, -0.1960, -0.1911, 0.1325, 0.0327, 0.1258, -0.0707, 0.1340, 0.0281, 0.1186, -0.1888, -0.0914, -0.2085, 0.1859, 0.0518, -0.2688, -0.2741, 0.2431, -0.0244, 0.0359, 0.2067, 0.0792, -0.0501, 0.0794, 0.1104, 0.0791, -0.7245, -0.0976])" CHEMBL1201477 POLYESTRADIOL PHOSPHATE CC12CCC3C(C1CCC2OP(=O)(O)O)CCC4=C3C=CC(=C4)O "tensor([-0.1817, 0.0639, 0.4877, 0.4194, 0.0734, -0.1169, -0.1471, 0.3748, 0.2475, 0.3265, -0.4728, 0.0289, 0.5800, 0.1429, -0.2849, -0.0642, -0.4742, 0.2412, -0.1743, -0.4398, -0.2237, 0.6901, -0.1771, -0.1173, 0.2011, -0.4953, -0.3635, 0.3184, 0.2799, 0.1816, -3.0868, 0.1365])" CHEMBL1201479 POLYETHYLENE GLYCOL 3350 C(CO)O "tensor([-9.6450e-01, 1.7235e-02, 6.8550e-01, 1.9001e+00, -5.1545e-01, -5.5264e-01, -8.5572e-01, 1.2588e+00, 1.0830e+00, -1.0448e+00, -1.5126e+00, 3.0064e-01, 2.5384e+00, 7.6725e-01, -1.4029e+00, -7.0880e-01, -1.7145e+00, 2.1005e+00, -3.5241e-01, -1.2885e+00, -1.5047e+00, 2.2619e+00, -9.1083e-01, 3.5134e-01, 1.3982e+00, -2.9742e+00, -2.5925e+00, 2.7105e+00, 9.7034e-01, -1.1167e+00, -1.5831e+01, -6.6646e-03])" CHEMBL1201480 POLYTETRAFLUOROETHYLENE C(=C(F)F)(F)F "tensor([-0.1122, 0.3418, -1.0392, -1.0921, -1.9716, -0.2665, -0.7117, 0.0269, -1.6129, 3.4539, -1.6216, -0.3706, 1.2993, 0.3980, 1.3746, 0.4743, 0.2738, 0.7636, 0.8629, 0.5964, 0.6224, -0.3336, 0.6483, -1.4969, 0.5117, 1.9341, 0.0823, -1.4172, -0.2762, -0.2482, -1.2968, 0.3447])" CHEMBL1201481 PORFIMER SODIUM CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4C)C(C)OC(C)C6=C(C7=CC8=C(C(=C(N8)C=C9C(=C(C(=N9)C=C1C(=C(C(=N1)C=C6N7)C)CCC(=O)O)CCC(=O)O)C)C)C(C)O)C)C(=C3CCC(=O)O)C)CCC(=O)O "tensor([-0.0260, -0.0414, 0.1083, 0.1713, 0.1937, 0.0429, 0.1749, 0.1697, 0.0162, 0.0236, -0.3415, -0.0469, 0.3267, 0.0289, -0.0049, -0.0421, -0.2355, 0.1325, 0.0196, 0.0120, 0.1662, 0.2674, 0.0947, -0.1275, 0.0637, -0.2132, -0.1019, 0.0499, -0.0212, -0.0596, -0.6962, 0.1181])" CHEMBL1201482 PROTEASE (PANCRELIPASE) 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201483 PSEUDOEPHEDRINE POLISTIREX CC(C(C1=CC=CC=C1)O)NC "tensor([-0.1728, 0.2326, 0.4794, 0.6571, -0.2340, -0.3199, -0.4613, 0.8118, 0.4450, 0.2175, -0.7211, 0.0264, 1.4465, 0.4998, -0.5313, -0.0394, -0.5986, 0.4487, -0.3213, -0.6385, -0.4018, 1.4338, -0.2856, 0.0515, 0.0529, -1.0384, -0.6308, 0.9452, 0.7952, 0.0354, -6.3397, 0.3044])" CHEMBL1201484 SODIUM POLYSTYRENE SULFONATE C=CC1=CC=C(C=C1)S(=O)(=O)O "tensor([-0.3617, -0.0040, 0.5624, 0.4254, -0.0800, -0.0784, -0.0399, 0.3735, 0.4637, -0.0979, -0.6170, 0.1876, 0.8931, 0.5044, -0.5204, -0.3477, -0.4518, 0.5747, -0.2663, -0.4281, -0.3463, 0.7886, -0.3404, -0.0832, 0.3846, -0.8955, -0.3743, 0.7079, 0.4418, 0.0872, -3.7124, 0.1604])" CHEMBL1201485 SOYBEAN OIL 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201486 QUINIDINE POLYGALACTURONATE COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.C(=O)C(C(C(C(C(=O)O)O)O)O)O "tensor([-4.7689e-03, 7.9771e-02, 1.6010e-02, 8.9349e-02, 2.3097e-01, -1.3442e-01, -1.2198e-01, 3.7399e-01, -1.7949e-03, 1.8367e-01, -2.9602e-01, 2.0377e-01, 2.5575e-01, 1.3661e-01, -1.7049e-01, -1.4799e-01, -2.9368e-01, 2.6897e-01, -7.7643e-02, -3.4870e-01, -4.9287e-01, 5.3744e-01, -1.1837e-01, -3.7559e-02, 1.1547e-01, -3.0691e-01, -4.8605e-02, 2.9857e-01, 2.2309e-01, -1.5245e-01, -1.9272e+00, 3.3955e-02])" CHEMBL1201487 SACROSIDASE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201488 SECRETIN SYNTHETIC HUMAN CC(C)CC(C(=O)NC(C(C)C)C(=O)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC2=NC=CN2)N "tensor([ 0.0768, 0.1140, 0.0988, 0.0099, 0.1117, -0.0736, -0.2045, 0.1767, 0.1602, 0.0517, -0.0353, 0.0875, -0.0350, -0.0620, -0.0244, 0.0948, -0.2921, -0.0253, -0.2332, 0.0056, -0.0208, -0.0229, -0.0268, -0.0607, 0.3218, 0.0920, -0.2247, -0.0023, -0.0807, -0.0803, -0.2227, -0.0701])" CHEMBL1201489 SERACTIDE ACETATE CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C4CCCN4C(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C6CCCN6C(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(C(C)C)NC(=O)C7CCCN7C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC8=CNC9=CC=CC=C98)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CNC=N1)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CO)N.CC(=O)O.O "tensor([ 0.0470, 0.0771, 0.2302, 0.0341, 0.1380, -0.0533, -0.1158, 0.1063, 0.1592, 0.0806, -0.0421, 0.0427, -0.0189, -0.0597, 0.0085, 0.1141, -0.2719, -0.0428, -0.1661, 0.0105, 0.0609, -0.0186, -0.0485, -0.0495, 0.2689, 0.0683, -0.2257, -0.0900, -0.0887, 0.0121, -0.0953, -0.0682])" CHEMBL1201490 SERMORELIN ACETATE CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)N.CC(=O)O "tensor([-0.0006, -0.0187, 0.0602, 0.0728, 0.0883, -0.0731, 0.0441, 0.1230, 0.1251, 0.0485, -0.0848, 0.1053, -0.0827, 0.1111, -0.1649, 0.0582, 0.1087, 0.0787, 0.0769, -0.3252, -0.0901, -0.0597, -0.0582, 0.0119, 0.0826, 0.0588, -0.0321, 0.0211, 0.0719, 0.1855, -0.2000, -0.1407])" CHEMBL1201492 SEVELAMER HYDROCHLORIDE C=CCN.C1C(O1)CCl.Cl "tensor([-0.7102, 0.5099, -0.1481, 0.6291, 0.0350, 0.1887, -0.4646, 0.4201, 0.8102, -0.2318, -0.2236, 0.4117, 0.7047, 0.1739, -0.3232, -0.3153, -0.3286, 0.6429, -0.2026, -0.5974, -0.7462, 0.8779, -0.3216, -0.1758, 0.7404, -1.0900, -0.8443, 0.6007, 0.3437, -0.0461, -4.6209, 0.0554])" CHEMBL1201493 SIMETHICONE-CELLULOSE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201494 SODIUM FERRIC GLUCONATE COMPLEX C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Na+].[Fe+3] "tensor([-0.0196, -0.1736, 0.1443, 0.3991, 0.1603, -0.3249, -0.3916, 0.1664, 0.3596, -0.1756, -0.3992, 0.3482, 0.4184, 0.2743, -0.6619, -0.5247, -0.5644, 0.5593, -0.2452, -0.5985, -0.3516, 0.6162, 0.0188, 0.2128, 0.5067, -0.9237, -0.3582, 0.5587, 0.4688, -0.2083, -4.0875, -0.0167])" CHEMBL1201495 SUTILAINS 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201496 INSULIN ASPART CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)NC(CC(=O)N)C(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)O)C(C)C)CC(C)C)CC8=CC=C(C=C8)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC9=CNC=N9)CO)NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC=N2)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N)C(=O)NC(C(=O)NC(C(=O)N1)CO)C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)CN "tensor([ 0.0303, 0.0209, 0.1730, 0.0681, 0.0915, -0.0773, 0.0855, 0.1238, 0.1147, 0.0703, -0.0735, 0.1403, -0.0639, 0.0864, -0.0743, 0.0225, -0.0145, 0.0189, 0.0047, -0.1705, -0.0210, -0.0339, -0.0634, -0.0327, 0.1304, 0.0351, -0.0594, -0.0307, 0.0469, 0.1911, -0.0510, -0.1078])" CHEMBL1201497 INSULIN GLARGINE CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)NCC(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NC(C(C)O)C(=O)N8CCCC8C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)O)C(C)C)CC(C)C)CC9=CC=C(C=C9)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC2=CNC=N2)CO)NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC=N2)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N)C(=O)NC(C(=O)NC(C(=O)N1)CO)C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)CN "tensor([ 0.0283, 0.0156, 0.1621, 0.0651, 0.0876, -0.0781, 0.0808, 0.1213, 0.1134, 0.0666, -0.0602, 0.1288, -0.0695, 0.0782, -0.0819, 0.0332, -0.0196, 0.0236, 0.0008, -0.1806, -0.0182, -0.0374, -0.0618, -0.0239, 0.1318, 0.0427, -0.0673, -0.0299, 0.0418, 0.1780, -0.0439, -0.1091])" CHEMBL1201498 AMINO ACIDS 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201501 DIMYRISTOYL LECITHIN CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC "tensor([-0.1054, -0.1938, -0.1369, 0.3929, -0.2025, 0.0689, -0.1007, 0.0939, 0.0978, 0.2238, -0.0128, -0.1970, 0.1983, -0.1151, -0.2088, 0.2362, -0.2216, 0.1186, -0.0133, -0.4647, -0.1224, 0.1460, 0.0281, 0.1802, 0.1072, -0.2765, -0.4378, 0.2593, -0.1212, -0.1325, -1.6602, 0.0678])" CHEMBL1201502 FERUMOXIDES [O-2].[O-2].[O-2].[O-2].[Fe+2].[Fe+3].[Fe+3] "tensor([ 0.0478, -1.2445, 0.6814, 0.3487, 1.9710, 1.0508, -1.8231, -0.6783, 0.1459, 0.8854, 0.1687, -0.2383, 0.6958, 0.4778, -1.6140, -0.0374, 0.7552, -0.1697, -1.2528, 0.1143, 1.5156, -0.0814, 0.8453, 1.3932, 0.5875, -0.1972, 1.2379, -1.3253, 0.3920, -0.2312, 1.0578, -0.2055])" CHEMBL1201503 FERUMOXSIL 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201504 FIBRINOGEN I 125 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201505 FIBRINOLYSIN, HUMAN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201506 GEMTUZUMAB OZOGAMICIN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201507 GLATIRAMER ACETATE CC(C(=O)O)N.CC(=O)O.C1=CC(=CC=C1CC(C(=O)O)N)O.C(CCN)CC(C(=O)O)N.C(CC(=O)O)C(C(=O)O)N "tensor([-2.7876e-01, 4.9427e-02, -3.3865e-01, 4.0165e-01, -4.2974e-02, -8.6705e-03, -8.7914e-02, 1.7690e-01, 3.3524e-01, 2.5979e-02, -1.8779e-01, 1.2917e-01, 2.5584e-01, 1.0983e-01, -2.8819e-01, -7.8928e-02, -5.2377e-02, 2.4361e-01, 5.1058e-02, -3.3340e-01, -2.8095e-01, 2.8981e-01, -2.1756e-01, -5.4621e-02, 3.0969e-04, -1.1131e-01, -5.0297e-02, 2.8518e-01, 2.1649e-01, 2.3401e-01, -1.6533e+00, -1.5803e-02])" CHEMBL1201508 GLUCAGON HYDROCHLORIDE RECOMBINANT 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201509 GONADOTROPIN, CHORIONIC 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201512 FOMIVIRSEN SODIUM CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)([O-])OC3CC(OC3COP(=S)([O-])OC4CC(OC4COP(=S)([O-])OC5CC(OC5COP(=S)([O-])OC6CC(OC6COP(=S)([O-])OC7CC(OC7COP(=S)([O-])OC8CC(OC8COP(=S)([O-])OC9CC(OC9COP(=S)([O-])OC1CC(OC1CO)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O)[S-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] "tensor([-0.0155, 0.0672, -0.1376, 0.0182, -0.0407, -0.1121, -0.0449, 0.0525, 0.0161, 0.0715, -0.0279, 0.0929, -0.0645, 0.0529, -0.1555, -0.0852, -0.1227, 0.0932, 0.0383, -0.0843, -0.1258, 0.0624, -0.0627, 0.0242, 0.1913, 0.1696, -0.0024, 0.0576, 0.0281, 0.0559, 0.0125, -0.0427])" CHEMBL1201513 HEPARIN CALCIUM 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201514 PEGADEMASE BOVINE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201515 PEGVISOMANT 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201516 PENTOSAN POLYSULFATE SODIUM COC1COC(C(C1OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC2COC(C(C2OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC3COC(C(C3OS(=O)(=O)[O-])OC4C(C(C(C(O4)C(=O)[O-])OC)OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC5COC(C(C5OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] "tensor([ 0.0039, 0.0905, -0.0755, 0.1892, 0.0556, -0.2074, -0.2339, 0.0566, 0.0247, 0.0602, 0.0080, -0.0293, 0.1654, 0.0659, -0.1871, -0.1319, -0.1933, 0.1726, 0.1861, -0.2447, -0.1596, 0.2388, 0.0298, 0.0280, 0.1469, 0.1755, -0.0046, 0.0173, -0.0386, -0.0077, -0.5923, -0.0979])" CHEMBL1201517 PERFLUOROPOLYMETHYLISOPROPYL ETHER C(C(OC(OC(F)(F)F)(F)F)(F)F)(C(F)(F)F)(OC(F)(F)F)F "tensor([-0.2736, 0.3181, -0.4249, -0.5045, -0.6376, -0.0688, -0.2596, 0.0191, -0.5550, 1.1492, -0.6567, -0.3147, 0.3456, 0.4277, 0.4941, 0.2211, -0.0864, 0.1980, 0.1511, 0.2385, 0.3132, -0.0637, 0.0482, -0.3558, 0.4231, 1.0019, -0.0356, -0.3506, -0.1213, -0.2570, -0.3238, 0.0960])" CHEMBL1201519 VITAMIN K CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C "tensor([-0.0905, 0.0752, 0.1412, 0.3310, -0.0359, 0.0111, 0.2213, 0.2168, 0.3880, 0.2577, -0.3197, 0.0658, 0.3647, 0.1039, -0.1813, -0.0670, -0.3432, 0.3163, -0.2140, -0.3722, 0.1425, 0.5635, -0.2656, -0.0588, 0.0769, -0.5809, -0.4335, 0.0795, 0.1766, 0.1312, -2.2259, 0.1331])" CHEMBL1201520 UROFOLLITROPIN CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)C(C)O "tensor([-0.0713, -0.0256, 0.0153, 0.2151, -0.0310, -0.0843, 0.1212, 0.2167, 0.0949, 0.1127, -0.1679, 0.2000, 0.0963, 0.2240, -0.2438, -0.0276, 0.0703, 0.1602, 0.0793, -0.3788, -0.1264, 0.1679, -0.1178, 0.0422, 0.0537, -0.1028, 0.0013, 0.2622, 0.1829, 0.2258, -1.0571, -0.0387])" CHEMBL1201522 TECHNETIUM TC 99M ALBUMIN AGGREGATED 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201524 TECHNETIUM (99MTC) APCITIDE CC(=O)NCSCC(C(=O)NCC(=O)NC(CSCNC(=O)C)C(=NCC(=NCC(=NC(C[S-])C(=O)N)[O-])[O-])[O-])NC(=O)CNC(=O)CNC(=O)C1CSCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)CC(=O)[O-])CSCCCN)CC2=CC=C(C=C2)O.[O-2].[Na+].[Tc+5] "tensor([-0.0416, 0.0047, 0.0569, 0.2384, 0.0877, -0.0318, -0.0272, 0.0768, 0.1533, 0.0808, 0.0630, 0.0187, 0.0755, 0.1552, -0.1530, -0.0827, 0.0029, 0.0580, 0.0418, -0.3599, -0.0738, 0.0235, -0.0631, 0.0165, 0.1162, -0.0628, -0.0455, 0.2211, 0.0380, 0.0561, -0.6472, -0.0860])" CHEMBL1201525 TECHNETIUM TC-99M POLYPHOSPHATE KIT 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201526 TECHNETIUM TC 99M (PYRO- AND TRIMETA-) PHOSPHATES 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201527 TECHNETIUM TC 99M RED BLOOD CELLS 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201528 VASOPRESSIN TANNATE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201529 TECHNETIUM TC 99M SULFUR COLLOID S1SSSSSSS1.[Tc] "tensor([ 0.0802, -0.0893, -0.2534, 0.1464, -0.3523, 0.4111, -0.0181, 0.0796, 0.2713, -0.4006, -0.1930, -0.3350, 0.4925, -0.1119, -0.1603, 0.3142, -0.2257, 0.0158, -0.2355, 0.2310, -0.1910, 0.3131, -0.2817, 0.0851, -0.2523, 0.1144, -0.4413, 0.2505, 0.1054, 0.2548, -0.8339, 0.0897])" CHEMBL1201531 VERATRUM VIRIDE ROOT 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201532 THYROTROPIN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201533 THYROTROPIN ALFA C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N "tensor([-1.2192e-01, 3.0370e-02, 3.5671e-01, 3.6252e-01, 9.5365e-03, -7.7885e-02, 7.0014e-02, 3.2152e-01, 2.6083e-01, 3.6300e-02, -3.3272e-01, 2.1304e-01, 2.9653e-01, 1.4279e-01, -1.6503e-01, -1.1602e-01, -5.3529e-01, 2.2582e-01, -1.0518e-01, -1.0090e-01, -1.4338e-01, 3.8713e-01, -2.3442e-01, -1.1212e-03, 3.4469e-01, -4.0348e-01, -4.9246e-01, 1.7901e-01, 2.4073e-01, 1.0119e-01, -1.9722e+00, 2.9133e-02])" CHEMBL1201534 DANAPAROID SODIUM 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201535 PHENYLPROPANOLAMINE POLISTIREX 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201536 NICOTINE POLACRILEX CN1CCCC1C2=CN=CC=C2 "tensor([-4.1592e-01, 1.0432e-01, 4.1517e-01, 7.6389e-01, 3.6440e-02, 3.3315e-03, -4.3556e-01, 8.8273e-01, 3.8538e-01, 2.3478e-01, -7.3297e-01, -2.5186e-01, 1.0965e+00, 2.9738e-01, -3.9390e-01, -8.5487e-02, -7.5759e-01, 6.5383e-01, -2.7833e-01, -8.3769e-01, -5.6982e-01, 1.3652e+00, -7.2092e-01, 8.6257e-02, 4.6118e-02, -9.8745e-01, -5.6004e-01, 6.7921e-01, 7.1421e-01, 8.8309e-03, -6.3695e+00, 2.8398e-01])" CHEMBL1201537 TROLAMINE POLYPEPTIDE OLEATE CONDENSATE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201538 INSULIN LISPRO CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CS)C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(C(C)CC)C(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CS)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)CN.CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CS)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)N5CCCC5C(=O)NC(C(C)O)C(=O)O)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC6=CN=CN6)NC(=O)C(CO)NC(=O)CNC(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C(CC7=CN=CN7)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC8=CC=CC=C8)N "tensor([ 0.0119, 0.0109, 0.1716, 0.0610, 0.1019, -0.0791, 0.0926, 0.1221, 0.1204, 0.0659, -0.0842, 0.1336, -0.0719, 0.0975, -0.0973, 0.0344, 0.0336, 0.0381, 0.0228, -0.2149, -0.0150, -0.0537, -0.0733, -0.0183, 0.1038, 0.0422, -0.0476, -0.0398, 0.0817, 0.2134, -0.0545, -0.1145])" CHEMBL1201539 INSULIN PORK 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201540 INSULIN SUSP ISOPHANE RECOMBINANT HUMAN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201541 INSULIN SUSP PROTAMINE ZINC PURIFIED BEEF 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201542 INSULIN ZINC SUSP EXTENDED PURIFIED BEEF 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201543 INSULIN ZINC SUSP SEMISYNTHETIC PURIFIED HUMAN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201544 IRON DEXTRAN OS(=O)(=O)O.[Fe] "tensor([-0.0209, -0.1115, -0.0604, 0.3462, 0.1392, -0.0558, -0.0800, 0.3085, 0.5627, -0.3656, -0.1026, -0.1289, 0.0074, -0.1250, -0.5812, -0.0967, -0.1095, 0.2238, -0.0136, -0.2667, -0.2083, 0.4039, -0.0647, -0.1121, -0.2559, 1.0030, 0.1647, -0.1774, -0.2911, -0.0529, -2.6881, 0.1840])" CHEMBL1201545 INSULIN SUSP ISOPHANE BEEF 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201546 INSULIN ZINC SUSP PURIFIED BEEF 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201548 TYLOXAPOL CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O.C=O.C1CO1 "tensor([-2.0299e-01, 6.3913e-03, -1.0242e-03, 5.0433e-01, 5.1851e-02, 4.2708e-02, -3.9753e-01, 3.3556e-01, 2.2868e-01, 1.7285e-01, -3.9204e-01, -1.6632e-01, 8.3727e-01, 2.8007e-01, -3.1712e-01, -7.7698e-02, -3.0005e-01, 2.8932e-01, -8.3870e-03, -5.3285e-01, -4.6640e-01, 6.4826e-01, -1.8813e-01, -1.3183e-01, 1.6326e-01, -5.1823e-01, -3.1299e-01, 8.0282e-01, 1.2721e-01, 1.1501e-02, -3.7583e+00, 1.2096e-01])" CHEMBL1201549 TERIPARATIDE ACETATE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201550 DENILEUKIN DIFTITOX 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201554 ANTITHROMBIN ALFA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201556 BECAPLERMIN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201557 INTERFERON ALFACON-1 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201558 INTERFERON ALFA-2B CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)N2C=CN=C2.C(S(=O)(=O)[O-])(I)I.[Na+] "tensor([ 0.0082, 0.1410, 0.0458, 0.3128, 0.0143, -0.1581, -0.1472, 0.2513, -0.0973, 0.1858, -0.2825, 0.0511, 0.4844, 0.1991, -0.2750, 0.0086, -0.3351, 0.2027, 0.1114, -0.3074, -0.2257, 0.5997, 0.0877, 0.1730, 0.1655, -0.2020, -0.0942, 0.5624, 0.0397, -0.2999, -2.4430, 0.1706])" CHEMBL1201560 PEGINTERFERON ALFA-2A 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201561 PEGINTERFERON ALFA-2B 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201562 INTERFERON BETA-1A 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201563 INTERFERON BETA-1B 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201564 INTERFERON GAMMA-1B 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201565 EPOETIN ALFA CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CCO)C)OC4CC(C(C(O4)C)O)(C)O "tensor([ 0.0502, 0.1547, -0.0416, 0.1845, 0.1025, -0.1560, -0.2335, 0.2151, 0.0745, 0.2399, -0.1572, 0.1901, 0.0618, 0.1424, -0.1061, -0.1305, -0.1878, 0.1233, -0.0346, -0.2864, -0.3905, 0.1885, 0.0702, -0.0590, 0.2418, -0.1492, -0.1886, 0.1982, 0.1642, 0.1097, -1.1753, -0.0094])" CHEMBL1201566 DARBEPOETIN ALFA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201567 FILGRASTIM 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201568 PEGFILGRASTIM CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C)F)C(=O)O.CS(=O)(=O)O "tensor([-0.2103, -0.0576, -0.0928, 0.3595, 0.1483, 0.1066, -0.3030, 0.2288, -0.0459, 0.2289, -0.1291, -0.0856, 0.4319, 0.1061, -0.3215, 0.0528, -0.0938, 0.3798, 0.0054, -0.3387, -0.0958, 0.6722, -0.0904, 0.0584, 0.0914, -0.2338, -0.0418, 0.4772, 0.1571, -0.0468, -2.6578, 0.0655])" CHEMBL1201569 BOTULINUM TOXIN TYPE B 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201570 ANAKINRA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201571 ALEFACEPT 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201572 ETANERCEPT 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201573 OPRELVEKIN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201574 ONABOTULINUMTOXINA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201575 EFALIZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201576 RITUXIMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201577 CETUXIMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201579 CAPROMAB PENDETIDE C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O)N=C(NC2=O)N "tensor([-0.0468, 0.1806, 0.0148, 0.1173, 0.1012, -0.1933, -0.2754, 0.0926, 0.0240, -0.0184, -0.0739, 0.0555, 0.1169, 0.2020, -0.1553, 0.0286, -0.2937, 0.1924, 0.1397, -0.0203, -0.1382, 0.1832, -0.0056, 0.0563, 0.3040, 0.2413, -0.0724, 0.1281, 0.0794, -0.1039, -0.6170, -0.0812])" CHEMBL1201580 ADALIMUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201581 INFLIXIMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201582 TETANUS IMMUNE GLOBULIN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201583 BEVACIZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201584 ABCIXIMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201585 TRASTUZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201586 PALIVIZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201587 ALEMTUZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201589 OMALIZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201591 CORTICORELIN OVINE TRIFLUTATE CCC(C)C(C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCSC)C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(CC3=CN=CN3)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)N)NC(=O)C4CCCN4C(=O)C5CCCN5C(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)N "tensor([ 0.0255, -0.0354, 0.0003, 0.0798, 0.0692, -0.0801, 0.0742, 0.1468, 0.1064, 0.0601, -0.0991, 0.1283, -0.1227, 0.1256, -0.1530, 0.0344, 0.1266, 0.0706, 0.1002, -0.3411, -0.1284, -0.1058, -0.0554, 0.0363, 0.0654, 0.0602, -0.0313, 0.0350, 0.0780, 0.1863, -0.1110, -0.1382])" CHEMBL1201593 ALTEPLASE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201594 RASBURICASE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201595 LARONIDASE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201600 RABIES IMMUNE GLOBULIN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201603 CRYPTENAMINE TANNATES 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201604 TOSITUMOMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201605 DACLIZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201606 IBRITUMOMAB TIUXETAN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201607 NATALIZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201608 MUROMONAB-CD3 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201609 CORTICOTROPIN ZINC HYDROXIDE CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C4CCCN4C(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C6CCCN6C(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(C(C)C)NC(=O)C7CCCN7C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC8=CNC9=CC=CC=C98)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CN=CN1)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CO)N.[OH-].[Zn+2] "tensor([ 0.0654, 0.0654, 0.2417, 0.0283, 0.1258, -0.0639, -0.1146, 0.1164, 0.1495, 0.0776, -0.0473, 0.0538, -0.0205, -0.0675, 0.0113, 0.1165, -0.2792, -0.0454, -0.1710, 0.0062, 0.0662, -0.0179, -0.0484, -0.0440, 0.2754, 0.0506, -0.2297, -0.0832, -0.0906, -0.0018, -0.0970, -0.0599])" CHEMBL1201610 CORTICOTROPIN CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C4CCCN4C(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C6CCCN6C(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(C(C)C)NC(=O)C7CCCN7C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC8=CNC9=CC=CC=C98)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CN=CN1)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CO)N "tensor([ 0.0621, 0.0672, 0.2410, 0.0277, 0.1281, -0.0633, -0.1086, 0.1208, 0.1504, 0.0827, -0.0490, 0.0528, -0.0185, -0.0584, 0.0119, 0.1140, -0.2809, -0.0449, -0.1789, 0.0126, 0.0673, -0.0185, -0.0493, -0.0447, 0.2783, 0.0567, -0.2300, -0.0794, -0.0897, 0.0008, -0.0996, -0.0582])" CHEMBL1201611 INSULIN LISPRO PROTAMINE RECOMBINANT 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201613 INSULIN GLULISINE CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)NC(CC(=O)N)C(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NC(C(C)O)C(=O)N8CCCC8C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)O)C(C)C)CC(C)C)CC9=CC=C(C=C9)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC2=CNC=N2)CO)NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC=N2)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N)C(=O)NC(C(=O)NC(C(=O)N1)CO)C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)CN "tensor([ 2.5647e-02, 1.8296e-02, 1.6905e-01, 6.9687e-02, 8.9806e-02, -7.5309e-02, 8.8245e-02, 1.2194e-01, 1.1164e-01, 7.3927e-02, -6.8397e-02, 1.3639e-01, -6.4370e-02, 8.1997e-02, -7.4468e-02, 2.4549e-02, -2.0294e-02, 2.1803e-02, 2.4429e-05, -1.7196e-01, -1.5652e-02, -3.2854e-02, -6.8076e-02, -2.8120e-02, 1.3086e-01, 3.3769e-02, -6.2508e-02, -3.0890e-02, 4.7309e-02, 1.8672e-01, -5.0743e-02, -1.0336e-01])" CHEMBL1201614 CALCITONIN HUMAN CCC(C)C(C(=O)NCC(=O)NC(C(C)C)C(=O)NCC(=O)NC(C)C(=O)N1CCCC1C(=O)N)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)O)NC(=O)C(CC4=CNC=N4)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)O)NC(=O)C(CC7=CC=C(C=C7)O)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C8CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N8)C(C)O)CO)CC(C)C)CC(=O)N)N "tensor([ 0.0487, 0.0716, 0.1848, 0.0750, 0.0977, -0.0817, -0.0213, 0.1349, 0.1269, 0.0870, -0.0640, 0.1158, -0.0101, 0.0424, -0.0324, 0.0424, -0.1477, -0.0177, -0.0836, -0.0584, 0.0079, 0.0073, -0.0494, -0.0394, 0.1952, 0.0357, -0.1333, -0.0187, -0.0048, 0.0960, -0.1897, -0.0799])" CHEMBL1201616 SECRETIN SYNTHETIC PORCINE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201618 GLUCAGON HYDROCHLORIDE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201619 APROTININ CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)N5CCCC5C(=O)NC(C(=O)NC(C(=O)NCC(=O)N6CCCC6C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)CC(=O)O)CCC(=O)O)C)CO)CCCCN)CC7=CC=CC=C7)CC(=O)N)CC(=O)N)CCCNC(=N)N)CCCCN)C)CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCC(=O)N)C(C)O)CC8=CC=CC=C8)C(C)C)CC9=CC=C(C=C9)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=N)N)C)CCCCN)C(C)O)CC1=CC=C(C=C1)O)CCC(=O)O)CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)N)C(=O)NCC(=O)NCC(=O)NC(C)C(=O)O)C(C)O)CCCNC(=N)N)CCSC)CC(C)C)C)CCCCN)C)CC(=O)N)CC1=CC=C(C=C1)O)CC1=CC=CC=C1)CC1=CC=C(C=C1)O)CCCNC(=N)N)C(C)CC "tensor([ 0.0087, -0.0372, 0.1114, 0.0831, 0.0654, -0.0833, 0.1002, 0.1121, 0.1128, 0.0491, -0.0509, 0.0992, -0.0846, 0.0992, -0.1340, 0.0523, 0.0600, 0.0545, 0.0659, -0.2632, -0.0308, -0.0656, -0.0700, 0.0162, 0.0894, 0.0635, -0.0398, 0.0070, 0.0543, 0.1777, -0.0308, -0.1270])" CHEMBL1201620 SOMATREM 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201621 SOMATROPIN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201622 PORACTANT ALFA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201624 BERACTANT 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201625 CHOLESTYRAMINE CCC(C)C.CCC(CC(C)C1=CC=CC=C1)C2=CC=C(C=C2)C[N+](C)(C)C.N.[Cl-] "tensor([ 0.0624, 0.4398, 0.1126, -0.0160, -0.4420, 0.2329, -0.1568, 0.0801, -0.1749, 0.2511, -0.0989, 0.5107, 0.4405, 0.1379, -0.2014, 0.5316, 0.2350, 0.1936, 0.0625, -0.1172, 0.3216, 0.4598, 0.2810, 0.1468, 0.0219, -0.3358, -0.1126, 0.1628, -0.0740, 0.3639, -3.0674, 0.2864])" CHEMBL1201626 CHYMOPAPAIN C1=C(C=C(C(=C1O)O)S(=O)(=O)O)S(=O)(=O)O "tensor([-3.7614e-01, 3.7765e-02, 5.7248e-01, 3.2407e-01, 1.4742e-01, -2.3531e-02, 1.3241e-03, 1.3638e-02, 2.0266e-01, 1.5067e-01, -3.6154e-01, 1.1817e-01, 4.8949e-01, 5.1944e-01, -4.5047e-01, 1.2016e-02, -1.0430e-01, 4.0983e-01, -2.3422e-01, -2.5790e-01, -6.0717e-02, 3.3066e-01, -2.9666e-01, -1.7702e-02, 4.7081e-01, -4.1371e-01, -4.3241e-02, 8.6360e-01, 3.8482e-01, 1.2451e-01, -2.8032e+00, -8.2694e-02])" CHEMBL1201627 INSULIN SUSP ISOPHANE SEMISYNTHETIC PURIFIED HUMAN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201628 INSULIN SUSP PROTAMINE ZINC BEEF/PORK 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201629 INSULIN PURIFIED BEEF 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201630 INSULIN PURIFIED PORK 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201631 INSULIN CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)NC(CC(=O)N)C(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NC(C(C)O)C(=O)N8CCCC8C(=O)NC(CCCCN)C(=O)NC(C)C(=O)O)C(C)C)CC(C)C)CC9=CC=C(C=C9)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC2=CN=CN2)CO)NC(=O)C(CC(C)C)NC(=O)C(CC2=CN=CN2)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N)C(=O)NC(C(=O)NC(C(=O)N1)CO)C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)CN "tensor([ 0.0228, 0.0141, 0.1704, 0.0704, 0.0884, -0.0714, 0.0877, 0.1261, 0.1114, 0.0741, -0.0656, 0.1368, -0.0630, 0.0818, -0.0749, 0.0242, -0.0185, 0.0203, 0.0015, -0.1679, -0.0108, -0.0329, -0.0735, -0.0312, 0.1332, 0.0318, -0.0614, -0.0315, 0.0522, 0.1839, -0.0522, -0.1013])" CHEMBL1201632 IMIGLUCERASE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201633 ALGLUCERASE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201634 INSULIN ZINC SUSP PURIFIED BEEF/PORK 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201635 INSULIN SUSP ISOPHANE BEEF/PORK 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201636 HYALURONIDASE CC1(C(=C)N(C2=CC=CC=C21)CCCCCC(=O)O)C.Br "tensor([-0.2334, -0.0790, 0.1240, 0.4637, -0.0499, 0.1559, -0.2219, 0.3858, 0.2746, 0.3483, -0.5452, -0.1996, 0.8223, 0.2172, -0.3527, 0.0408, -0.3283, 0.3603, 0.0076, -0.3288, -0.4971, 0.5039, -0.2034, 0.0074, -0.1497, -0.4492, -0.4172, 0.6704, 0.2557, -0.4836, -3.4988, 0.0536])" CHEMBL1201637 LIPASE (PANCRELIPASE) 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201638 INSULIN SUSP PROTAMINE ZINC PURIFIED PORK 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201639 INSULIN ZINC SUSP BEEF 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201640 INSULIN ZINC SUSP EXTENDED BEEF 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201641 INSULIN ZINC SUSP EXTENDED RECOMBINANT HUMAN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201642 INSULIN ZINC SUSP PROMPT BEEF 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201643 INSULIN ZINC SUSP PROMPT PURIFIED PORK 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201644 INSULIN ZINC SUSP RECOMBINANT HUMAN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201645 INTRINSIC FACTOR CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5=NC4=C(C6=NC(=CC7=NC(=C(C8=NC5(C(C8CCC(=O)N)(C)CC(=O)N)C)C)C(C7CCC(=O)N)(C)CC(=O)N)C(C6CCC(=O)N)(C)C)C)CC(=O)N)C)O.[C-]#N.[C-]#N.Cl[Co]Cl.[Co+2].[Co+3] "tensor([-0.0752, -0.0004, 0.0855, 0.1976, 0.1703, 0.0209, -0.0452, 0.0558, 0.1696, 0.1297, -0.3151, 0.0494, 0.0597, 0.0863, 0.0187, -0.0310, -0.0599, 0.0520, -0.0377, -0.0781, 0.0846, -0.1590, -0.1303, -0.0215, 0.1275, 0.0411, -0.0788, 0.0714, -0.0512, 0.0778, -0.2436, 0.0295])" CHEMBL1201646 INULIN C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)O)O)COC4(C(C(C(O4)CO)O)O)COC5(C(C(C(O5)CO)O)O)COC6(C(C(C(O6)CO)O)O)COC7(C(C(C(O7)CO)O)O)COC8(C(C(C(O8)CO)O)O)COC9(C(C(C(O9)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)CO)O)O)O)O "tensor([ 0.2127, 0.2305, -0.0037, 0.0882, 0.2489, -0.2244, -0.3473, 0.0571, -0.0116, 0.1903, 0.0025, 0.1960, -0.0632, -0.0422, 0.0860, -0.0106, -0.4081, 0.0285, -0.0786, 0.0388, -0.1845, 0.0713, 0.0241, -0.0411, 0.3660, 0.1502, -0.0902, -0.0151, -0.2342, 0.0034, 0.0174, -0.0999])" CHEMBL1201647 SUGAR, INVERT C(C1C(C(C(C(O1)O)O)O)O)O.C(C1C(C(C(O1)(CO)O)O)O)O "tensor([-0.0157, 0.1270, -0.0747, 0.3116, 0.0067, -0.3438, -0.1028, 0.3234, 0.1605, -0.0881, -0.1729, 0.4404, 0.2745, 0.1947, -0.3218, -0.3018, -0.3847, 0.4315, -0.1255, -0.3447, -0.5304, 0.4458, -0.0918, -0.0300, 0.3667, -0.4372, -0.3450, 0.4576, 0.3132, 0.0376, -2.4802, -0.0837])" CHEMBL1201648 AMYLASE (PANCRELIPASE) 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201649 ESTROGENS, CONJUGATED CC12CCC3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)[O-])C1CCC2=O.[Na+] "tensor([-0.1980, 0.0301, 0.4074, 0.4682, 0.0520, -0.1135, -0.1210, 0.3556, 0.2933, 0.2880, -0.5889, 0.0924, 0.6332, 0.1479, -0.2511, -0.1467, -0.4382, 0.2480, -0.2041, -0.3515, -0.1214, 0.5778, -0.3258, -0.0943, 0.1433, -0.4562, -0.2406, 0.3822, 0.2346, 0.1693, -2.9312, 0.2017])" CHEMBL1201650 THYROGLOBULIN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201651 PROTAMINE SULFATE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201652 PROTEIN HYDROLYSATE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201653 INSULIN ZINC SUSP PURIFIED PORK 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201655 INSULIN SUSP ISOPHANE PURIFIED BEEF 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201656 INSULIN SUSP ISOPHANE PURIFIED PORK 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201657 HEPARIN SODIUM CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O.[Na+] "tensor([ 0.0370, 0.0681, -0.0620, 0.1943, 0.0797, -0.2647, -0.2337, 0.1870, 0.0350, 0.1332, -0.1006, 0.1173, 0.1303, 0.1422, -0.2451, -0.1217, -0.2294, 0.1496, 0.1293, -0.2270, -0.2741, 0.2769, 0.0460, -0.0057, 0.1967, 0.0938, -0.0803, 0.1688, 0.1442, 0.0680, -0.9064, -0.0644])" CHEMBL1201658 ALKAVERVIR 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201659 CHLORPHENIRAMINE POLISTIREX CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2 "tensor([-0.3529, 0.0206, 0.4486, 0.2975, -0.0276, 0.0337, -0.0242, 0.4551, 0.2625, 0.0300, -0.5336, -0.0183, 0.8522, 0.2587, -0.3132, -0.2221, -0.4617, 0.3626, -0.2494, -0.4049, -0.2261, 1.0584, -0.4731, -0.0140, 0.0093, -0.7579, -0.2748, 0.3154, 0.4327, 0.1758, -3.9497, 0.1790])" CHEMBL1201660 SAFFLOWER OIL 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201661 CALCITONIN SALMON RECOMBINANT 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201662 DESIRUDIN CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC2C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)C(C)C)CC(=O)N)CO)CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C3CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)CC(C)C)CC(=O)N)CCC(=O)N)CO)CCC(=O)O)C(C)O)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(C(C)C)N)C(=O)N1)CCCCN)CC(=O)N)CCC(=O)N)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(C(C)O)C(=O)N5CCCC5C(=O)NC(CCCCN)C(=O)N6CCCC6C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(=O)NC(CC7=CN=CN7)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC8=CC=CC=C8)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)N9CCCC9C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)O)CCC(=O)N)CC(=O)N)CCCCN)CCC(=O)O)CC(=O)O)CO)CC(C)C "tensor([-0.0136, -0.0566, -0.0064, 0.1265, 0.0573, -0.0649, 0.0962, 0.1319, 0.1035, 0.0524, -0.0776, 0.1120, -0.1083, 0.1609, -0.1250, -0.0180, 0.1574, 0.0292, 0.1181, -0.2903, -0.1360, -0.1446, -0.0268, -0.0053, 0.0431, 0.0684, -0.0023, 0.0891, 0.0856, 0.1894, -0.0180, -0.1389])" CHEMBL1201664 INSULIN ASPART PROTAMINE RECOMBINANT 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201666 LEPIRUDIN CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC2C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)C(C)C)CC(=O)N)CO)CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C3CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)CC(C)C)CC(=O)N)CCC(=O)N)CO)CCC(=O)O)C(C)O)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)N)C(=O)N1)CCCCN)CC(=O)N)CCC(=O)N)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(C(C)O)C(=O)N5CCCC5C(=O)NC(CCCCN)C(=O)N6CCCC6C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(=O)NC(CC7=CNC=N7)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC8=CC=CC=C8)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)N9CCCC9C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)O)CCC(=O)N)CC(=O)N)CCCCN)CCC(=O)O)CC(=O)O)CO)CC(C)C "tensor([-0.0134, -0.0531, -0.0094, 0.1251, 0.0558, -0.0649, 0.0999, 0.1310, 0.1050, 0.0512, -0.0776, 0.1153, -0.1086, 0.1601, -0.1246, -0.0190, 0.1559, 0.0298, 0.1147, -0.2907, -0.1382, -0.1440, -0.0261, -0.0050, 0.0432, 0.0677, -0.0028, 0.0900, 0.0826, 0.1906, -0.0174, -0.1395])" CHEMBL1201668 NESIRITIDE CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=N)N)CC(=O)O)CCSC)CCCCN)CCCNC(=N)N)CC2=CC=CC=C2)NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C3CCCN3C(=O)C(CO)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC4=CN=CN4)C(=O)O)CC(C)C)CO)CO)CO)CO "tensor([ 4.3853e-02, -2.4776e-04, 1.8459e-02, 7.4815e-02, 7.6735e-02, -9.2780e-02, -1.5281e-02, 1.4647e-01, 1.1580e-01, 5.2423e-02, -3.1430e-02, 9.9076e-02, -7.9054e-02, 6.1414e-02, -1.4256e-01, 8.7911e-02, 9.8454e-03, 5.8675e-02, 2.8448e-02, -2.9187e-01, -8.5492e-02, -7.1216e-02, -3.5163e-02, 4.0226e-02, 1.4037e-01, 8.1125e-02, -1.0501e-01, 5.0077e-02, 9.0330e-03, 9.2311e-02, -2.0131e-01, -1.2918e-01])" CHEMBL1201670 SARGRAMOSTIM 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201688 FOMIVIRSEN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201692 FOLLITROPIN ALFA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201697 LH (MENOTROPINS) 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201716 MECASERMIN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201717 MECASERMIN RINFABATE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201718 HYALURONIDASE (HUMAN RECOMBINANT) 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201719 PETROLATUM, WHITE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201721 IODINE POVACRYLEX 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201723 SINECATECHINS 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201724 POVIDONE-IODINE C=CN1CCCC1=O.II "tensor([-0.4994, 0.0714, 0.0473, 0.6943, -0.1819, -0.0901, -0.2604, 0.5236, 0.4630, -0.0617, -0.4395, 0.0833, 0.8592, 0.3577, -0.6644, -0.2833, -0.6548, 0.8201, -0.1630, -0.6129, -0.5952, 0.9204, -0.2775, 0.2072, 0.4383, -0.8107, -0.7765, 0.9178, 0.4561, -0.3379, -4.5129, 0.1573])" CHEMBL1201726 UNDECOYLIUM CHLORIDE IODINE COMPLEX CCC(=O)OCCNC(=O)C[N+]1=CC=CC=C1.[Cl-] "tensor([-0.1362, 0.2502, 0.0058, 0.5772, -0.1592, -0.2006, -0.4520, 0.4760, 0.1256, 0.3321, -0.3764, 0.1596, 0.7067, 0.2872, -0.3917, 0.0256, -0.3506, 0.2609, -0.1056, -0.5346, -0.2850, 0.7535, -0.0168, 0.2160, 0.2564, -0.4571, -0.3967, 0.9193, 0.1399, -0.0786, -4.3943, 0.2152])" CHEMBL1201728 DESVENLAFAXINE SUCCINATE CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.O=C(O)CCC(=O)O "tensor([-2.0828e-01, -3.8429e-02, 1.1079e-01, 4.3596e-01, 1.6482e-02, 2.0141e-03, -1.6662e-01, 3.1580e-01, 2.1788e-01, 1.1088e-01, -3.9668e-01, -3.7984e-02, 4.6975e-01, 1.5850e-01, -2.1554e-01, -1.0630e-01, -4.1185e-01, 3.1856e-01, -1.3424e-01, -3.8628e-01, -3.1335e-01, 6.3040e-01, -3.0546e-01, -3.4942e-02, 1.1128e-01, -3.8644e-01, -1.4845e-01, 4.1806e-01, 1.0135e-01, 5.8656e-02, -2.7318e+00, 7.1976e-02])" CHEMBL1201729 DRONEDARONE HYDROCHLORIDE CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.Cl "tensor([-1.2694e-01, -6.4040e-02, 1.8289e-01, 4.1815e-01, -5.2051e-02, -4.0549e-02, -5.0804e-02, 1.9544e-01, 6.0731e-02, 2.6947e-01, -2.4293e-01, -1.8501e-03, 3.5611e-01, -9.3298e-03, -2.2554e-01, 1.2072e-01, -2.0912e-01, 2.1011e-01, -3.3432e-02, -2.5056e-01, 3.7428e-02, 3.2692e-01, -1.2628e-01, 1.5732e-01, 5.3072e-02, -2.6536e-01, -2.5295e-01, 2.8693e-01, 1.0716e-01, 1.1342e-01, -1.8843e+00, 1.4752e-01])" CHEMBL1201731 NEBIVOLOL HYDROCHLORIDE Cl.OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1 "tensor([-0.1298, 0.1279, 0.7366, 0.0237, 0.1780, -0.0400, 0.3432, 0.0270, 0.0701, 0.0448, -0.0160, 0.1959, 0.1255, 0.0492, -0.0084, 0.0103, -0.1622, 0.0853, -0.1714, -0.2299, 0.1737, 0.2267, -0.0201, -0.1626, 0.2114, -0.2956, -0.1217, -0.2442, 0.2316, 0.3875, -0.4639, 0.0598])" CHEMBL1201733 PAZOPANIB HYDROCHLORIDE Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O.Cl "tensor([-0.0794, 0.0186, 0.8005, 0.1965, 0.1096, -0.2170, 0.1231, 0.2608, 0.1035, 0.3209, -0.5298, 0.0339, 0.5016, 0.1719, -0.4553, -0.1028, -0.3112, 0.2482, -0.0162, -0.2905, -0.1612, 0.4493, -0.2324, -0.1292, 0.0238, -0.3222, -0.0322, 0.4133, 0.3897, -0.1269, -2.2231, 0.1272])" CHEMBL1201734 BENDAMUSTINE HYDROCHLORIDE Cl.Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21 "tensor([-0.2043, -0.0571, 0.1279, -0.0476, 0.1666, 0.1502, 0.1001, 0.0671, 0.1211, 0.0121, -0.0202, -0.0925, 0.0832, 0.1158, -0.0853, -0.1205, -0.1882, 0.2171, -0.1606, -0.1855, -0.2672, -0.1838, -0.0447, -0.0452, -0.0552, 0.0042, -0.0275, 0.2052, 0.0570, -0.4016, -0.6084, 0.0184])" CHEMBL1201735 BUPROPION HYDROBROMIDE Br.CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 "tensor([-0.1871, -0.0088, -0.0699, -0.2186, 0.0412, 0.2362, -0.1289, 0.0206, 0.0749, -0.2036, -0.2002, -0.0024, 0.2998, 0.1853, -0.3234, 0.1918, -0.1288, 0.2476, -0.0369, 0.0608, -0.0376, 0.2158, -0.0086, 0.0175, 0.1170, 0.1036, -0.0369, 0.0258, 0.2490, -0.0438, -1.1523, 0.0372])" CHEMBL1201740 NILOTINIB HYDROCHLORIDE MONOHYDRATE Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cl.O "tensor([-0.0274, -0.1525, 0.1858, -0.0738, 0.1948, -0.0509, -0.1476, 0.2557, -0.0510, 0.0473, -0.3991, 0.0414, 0.4780, 0.0554, -0.2565, -0.0437, -0.1973, 0.1650, -0.0657, -0.0941, -0.2918, 0.4577, -0.0421, -0.1014, 0.0664, -0.2763, -0.0495, 0.4410, 0.1635, -0.2164, -1.6986, 0.1361])" CHEMBL1201743 SAXAGLIPTIN HYDROCHLORIDE Cl.N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2 "tensor([ 0.1114, 0.2541, -0.0830, 0.1284, -0.0320, -0.0706, -0.1151, 0.0487, 0.0176, 0.0390, -0.0872, 0.1301, -0.1070, 0.3153, 0.0747, -0.1262, -0.2650, 0.2746, -0.1095, 0.0204, -0.3189, 0.1593, -0.0775, 0.0573, 0.1823, -0.1155, -0.0630, 0.1039, -0.0120, 0.0272, -0.6060, 0.1345])" CHEMBL1201745 CHOLINE FENOFIBRATE CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)[O-].C[N+](C)(C)CCO "tensor([-0.1870, -0.1202, 0.1577, 0.1112, 0.2091, 0.1450, -0.2285, 0.3771, -0.0705, 0.0942, -0.3363, -0.1213, 0.5742, 0.1623, -0.2842, -0.0859, -0.2088, 0.4087, -0.0138, -0.2360, -0.3184, 0.5415, -0.2761, -0.1142, 0.0367, -0.3075, 0.1027, 0.4144, 0.1938, -0.3539, -2.5097, 0.1228])" CHEMBL1201746 PRALATREXATE C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 "tensor([ 0.0384, 0.0244, 0.3371, 0.0865, 0.0469, -0.0136, 0.2371, 0.0669, 0.0399, 0.0499, -0.3259, 0.1935, 0.1008, 0.0861, 0.0333, 0.0041, -0.1073, 0.1038, 0.0153, -0.0295, -0.0384, 0.1088, -0.1555, 0.0099, 0.0033, -0.1605, -0.1281, -0.1063, 0.3033, 0.3794, -0.3669, 0.1126])" CHEMBL1201747 ALCAFTADINE CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc32)CC1 "tensor([-1.6112e-01, 1.2131e-01, -2.6288e-03, 4.4700e-01, 2.9873e-02, -4.0620e-02, -5.0232e-01, 4.8338e-01, 2.7335e-01, -4.0845e-03, -4.8039e-01, -6.2746e-02, 6.6239e-01, 6.8072e-02, -2.5510e-01, -1.6965e-01, -4.3514e-01, 3.1524e-01, -2.7540e-01, -2.3794e-01, -3.3206e-01, 6.0575e-01, -2.6343e-01, 2.9686e-02, 1.4112e-01, -3.8542e-01, -3.0785e-01, 4.7916e-01, 9.5382e-02, -1.8301e-01, -3.2301e+00, 1.0385e-01])" CHEMBL1201748 CABAZITAXEL CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](OC)C(=O)[C@]12C)C3(C)C "tensor([-0.2297, 0.1424, 0.0159, 0.0287, 0.0136, -0.0063, -0.1086, 0.2047, 0.0889, 0.1096, -0.2629, -0.1212, 0.2430, 0.1211, -0.1386, 0.0191, -0.2611, 0.0040, -0.0788, -0.0755, -0.2161, 0.2685, -0.2401, 0.1850, 0.1280, -0.0852, -0.0620, 0.1974, 0.0865, 0.0325, -1.1141, -0.0119])" CHEMBL1201749 DIFLUPREDNATE CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C "tensor([-0.1978, 0.0668, -0.0112, 0.2737, -0.0445, -0.1759, -0.1583, 0.2656, 0.0452, 0.1086, -0.2564, 0.1303, 0.3710, 0.1458, -0.4600, 0.0375, -0.1782, 0.0817, -0.1162, -0.2531, -0.0444, 0.3649, 0.0294, 0.1514, 0.1472, -0.2333, -0.1228, 0.3649, 0.0493, -0.0135, -2.0489, 0.0337])" CHEMBL1201752 IXABEPILONE C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1 "tensor([-0.0153, 0.1199, 0.1072, 0.2854, -0.0827, -0.0241, -0.1688, 0.2815, 0.0843, 0.1577, -0.4588, -0.1366, 0.3113, 0.1383, -0.1240, -0.0341, -0.3494, 0.2360, 0.0278, -0.2412, -0.3265, 0.3603, -0.1744, 0.1541, 0.0123, -0.3181, -0.3319, 0.2504, 0.0860, 0.1074, -2.0388, 0.2637])" CHEMBL1201753 PITAVASTATIN O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 "tensor([-0.0378, 0.1378, -0.0486, -0.1573, 0.0519, 0.0228, 0.1439, 0.0442, -0.0561, 0.0688, -0.1254, 0.0878, -0.0205, -0.0495, 0.0908, 0.0003, 0.0223, -0.0493, -0.1490, 0.1480, -0.0194, 0.2835, 0.0409, -0.1022, 0.0294, 0.0088, 0.0235, -0.2406, 0.0368, 0.1604, 0.0847, 0.0088])" CHEMBL1201754 RUFINAMIDE NC(=O)c1cn(Cc2c(F)cccc2F)nn1 "tensor([-0.2134, 0.2921, 0.4950, 0.4973, 0.3132, -0.0571, 0.0122, 0.2293, 0.6004, -0.2210, -0.1616, -0.0042, 0.4099, 0.1363, -0.2632, -0.1413, -0.3928, 0.1921, -0.1365, -0.0898, 0.1954, 0.5792, -0.1483, -0.0228, 0.0188, -0.2023, -0.1231, -0.0812, 0.2155, 0.2682, -2.5519, 0.2448])" CHEMBL1201758 BEPOTASTINE O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1 "tensor([ 0.0081, -0.0819, 0.2378, -0.0521, 0.0322, 0.0830, 0.4172, -0.1119, -0.0053, 0.1805, 0.0143, 0.0185, 0.0636, 0.0373, 0.1032, 0.0350, -0.1398, -0.0709, -0.0886, 0.0660, 0.0399, 0.0728, -0.0503, -0.1008, 0.0245, 0.0094, -0.0007, -0.2443, 0.0836, 0.1129, 0.0479, 0.0558])" CHEMBL1201759 BEPOTASTINE BESYLATE O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1.O=S(=O)(O)c1ccccc1 "tensor([ 0.1285, -0.0754, 0.2746, -0.1238, 0.0620, 0.0531, 0.4233, -0.0336, -0.0352, 0.1449, -0.0068, 0.0353, 0.1079, 0.0573, 0.0682, 0.0312, -0.1044, -0.0706, 0.0658, 0.0878, -0.0886, 0.0663, -0.0194, -0.0861, -0.0517, 0.0056, 0.0796, -0.1527, 0.0350, -0.2051, 0.0890, -0.0010])" CHEMBL1201760 BESIFLOXACIN N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 "tensor([-1.3129e-01, 1.6306e-02, 1.0713e-02, 3.1653e-01, 4.6504e-01, 2.8918e-02, -9.8816e-02, 2.4381e-01, 1.1235e-01, -9.2190e-02, -2.5864e-01, -3.0378e-02, 1.9614e-01, -9.8644e-02, -2.5628e-01, -1.4236e-03, -8.9907e-02, 2.2754e-01, 1.2571e-01, -2.6358e-01, -1.0840e-01, 2.2575e-01, 9.0437e-03, 7.4394e-02, 4.1310e-02, -7.8006e-02, -5.3625e-02, 1.1174e-01, -6.5411e-02, -2.7675e-01, -1.5449e+00, 1.6775e-01])" CHEMBL1201761 BESIFLOXACIN HYDROCHLORIDE Cl.N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 "tensor([-0.1165, 0.0584, 0.0134, 0.1678, 0.3726, 0.0323, -0.0764, 0.1266, -0.0295, -0.0314, -0.1693, -0.0007, 0.1257, -0.1094, -0.1049, 0.1225, -0.0047, 0.1850, 0.2098, -0.1136, -0.0071, 0.0631, 0.0492, 0.0537, 0.1446, -0.0294, -0.0989, 0.0314, -0.0238, -0.2905, -0.5056, 0.0275])" CHEMBL1201764 FESOTERODINE CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1 "tensor([-0.1225, 0.2711, 0.2996, 0.3055, -0.0376, -0.0372, -0.0101, 0.3103, 0.0798, 0.1042, -0.4101, -0.0311, 0.6377, 0.1169, -0.1724, -0.0522, -0.1868, 0.2234, -0.1680, -0.4021, -0.2290, 0.4609, -0.1404, 0.0907, 0.0197, -0.4261, -0.1655, 0.4157, 0.0483, -0.3206, -2.4352, 0.1284])" CHEMBL1201765 FESOTERODINE FUMARATE CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1.O=C(O)/C=C/C(=O)O "tensor([-0.0733, 0.1948, 0.0758, 0.3057, 0.0581, -0.1391, -0.1477, 0.3090, 0.0199, 0.1754, -0.4105, 0.0770, 0.3745, 0.1085, -0.2058, -0.0873, -0.2501, 0.2394, -0.1093, -0.3373, -0.3059, 0.3639, -0.1039, 0.0793, 0.1332, -0.1779, -0.0511, 0.4238, 0.0267, -0.2430, -1.8771, 0.0893])" CHEMBL1201766 FOSPROPOFOL CC(C)c1cccc(C(C)C)c1OCOP(=O)(O)O "tensor([-0.2360, 0.1327, 0.2606, 0.5866, -0.1327, -0.1337, -0.3259, 0.4379, 0.2262, 0.2104, -0.4223, -0.0919, 0.9836, 0.2112, -0.4463, -0.1004, -0.4133, 0.3662, -0.1755, -0.4286, -0.1192, 0.8735, -0.1819, 0.0703, 0.1558, -0.5852, -0.4199, 0.6289, 0.2449, -0.0810, -3.9276, 0.1637])" CHEMBL1201770 METHYLNALTREXONE BROMIDE C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.[Br-] "tensor([-0.1744, 0.1625, 0.0709, 0.3680, 0.1093, -0.0742, -0.2751, 0.4689, 0.0244, 0.3046, -0.4510, -0.0804, 0.6097, 0.2910, -0.2329, -0.0606, -0.1626, 0.5041, -0.1808, -0.5352, -0.2245, 0.4690, -0.0152, -0.0581, 0.0262, -0.5094, -0.0508, 0.5239, 0.1462, -0.0465, -2.6762, 0.0963])" CHEMBL1201772 PRASUGREL CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2 "tensor([-0.0514, 0.1590, 0.2765, 0.3116, 0.1228, -0.0038, -0.0645, 0.3924, 0.1450, 0.2007, -0.5575, 0.0314, 0.6761, 0.1658, -0.2336, -0.1320, -0.3676, 0.2087, -0.0659, -0.2624, -0.2792, 0.5881, -0.1991, -0.0240, 0.0672, -0.4544, -0.1786, 0.4768, 0.1585, -0.3245, -2.8118, 0.1863])" CHEMBL1201773 PRASUGREL HYDROCHLORIDE CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2.Cl "tensor([-4.8446e-02, 1.5918e-01, 2.4511e-01, 2.9999e-01, 1.1475e-01, 2.1164e-03, -5.3655e-02, 3.8246e-01, 1.5042e-01, 2.1332e-01, -5.3472e-01, 6.1965e-02, 6.4253e-01, 1.4501e-01, -2.1643e-01, -1.3892e-01, -3.6533e-01, 2.0943e-01, -9.3507e-02, -2.4463e-01, -2.8322e-01, 5.6409e-01, -2.0728e-01, -3.8537e-02, 6.9468e-02, -4.5740e-01, -1.6541e-01, 4.6090e-01, 1.4774e-01, -3.0201e-01, -2.6976e+00, 1.8492e-01])" CHEMBL1201774 SAPROPTERIN C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)nc(O)c2N1 "tensor([-0.0765, 0.4212, 0.1187, 0.3278, 0.0724, -0.3426, -0.3586, 0.6590, 0.0673, 0.3170, -0.8434, -0.0683, 0.8519, 0.0907, -0.4513, 0.0140, -0.5483, 0.4789, -0.1871, -0.7053, -0.7054, 0.7729, -0.0813, 0.0858, -0.1482, -0.4529, -0.4000, 0.7657, 0.5666, -0.3493, -4.3902, 0.3087])" CHEMBL1201775 SAPROPTERIN DIHYDROCHLORIDE C[C@H](O)[C@H](O)[C@H]1CNc2[nH]c(N)nc(=O)c2N1.Cl.Cl "tensor([-0.4089, 0.3345, 0.1024, 0.3335, 0.0133, -0.3310, -0.5847, 0.6248, 0.1643, 0.1203, -0.5560, -0.1612, 0.6351, 0.1675, -0.5836, 0.1120, -0.6322, 0.3693, -0.2453, -0.6392, -0.3743, 0.8346, -0.0420, 0.0639, 0.2217, -0.1730, -0.4108, 0.7165, 0.4074, -0.2488, -3.9024, 0.0790])" CHEMBL1201776 TAPENTADOL CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C "tensor([ 0.0771, 0.2824, 0.3027, 0.5526, -0.4485, -0.1077, -0.2419, 0.3284, 0.1502, -0.0224, -0.5877, 0.3129, 1.0057, 0.4113, -0.5784, 0.1933, -0.4287, 0.1323, 0.0150, -0.4320, 0.0218, 1.0841, -0.2200, 0.0452, -0.0473, -0.7652, -0.3693, 0.7829, 0.2636, 0.0313, -4.8371, 0.3811])" CHEMBL1201777 TAPENTADOL HYDROCHLORIDE CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C.Cl "tensor([ 0.0248, 0.3050, 0.2332, 0.4955, -0.5115, 0.0049, -0.2256, 0.2769, 0.1835, 0.0475, -0.4780, 0.3505, 0.9413, 0.3705, -0.5777, 0.2084, -0.4934, 0.1950, -0.0056, -0.3889, -0.0301, 0.9752, -0.1515, 0.0301, -0.0431, -0.6543, -0.3268, 0.6875, 0.3183, 0.0741, -4.5289, 0.3698])" CHEMBL1201779 BENZYLPENICILLOYL POLYLYSINE CC1(C(NC(S1)C(C(=O)NCCCCC(C(=O)O)N)NC(=O)CC2=CC=CC=C2)C(=O)O)C.C(CCN)CC(C(=O)O)N "tensor([-0.0138, -0.0943, 0.0465, 0.3188, -0.1380, -0.0185, 0.0891, 0.1931, 0.1635, 0.2053, -0.2078, 0.1693, 0.2495, 0.1121, -0.3024, 0.0711, -0.1788, 0.1584, -0.0457, -0.1810, -0.0517, 0.2899, -0.0992, 0.0694, -0.0132, -0.1011, -0.1692, 0.1778, 0.1303, 0.1735, -1.8430, 0.0036])" CHEMBL1201780 CARGLUMIC ACID NC(=O)N[C@@H](CCC(=O)O)C(=O)O "tensor([-0.2752, -0.0784, -0.0104, 0.5467, 0.2046, -0.0084, -0.3376, 0.3467, 0.6116, -0.3967, -0.0613, -0.0710, 0.2811, 0.2485, -0.5275, -0.2441, -0.2287, 0.2219, 0.0115, -0.4317, -0.3610, 0.4908, 0.0058, -0.0956, 0.0074, -0.0514, -0.0376, 0.4315, 0.4003, 0.0080, -3.3942, 0.2530])" CHEMBL1201782 FOSAPREPITANT DIMEGLUMINE CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.C[C@@H](O[C@H]1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 "tensor([-3.2169e-01, 8.7457e-02, 8.8195e-02, 9.5950e-02, 1.6998e-01, -2.8861e-02, 5.3113e-03, 1.7280e-01, -1.1264e-01, 1.7674e-02, -1.1036e-02, -7.0849e-02, 2.2148e-01, -2.6341e-02, -2.4791e-01, 1.3431e-03, -9.4659e-02, 1.7973e-01, -1.6881e-01, -2.5651e-01, -1.5240e-01, 2.6777e-01, -6.1029e-02, -6.3395e-03, -3.6029e-04, -8.6794e-02, -1.0143e-01, 5.7622e-02, 2.1243e-01, 8.3494e-02, -9.5065e-01, -1.7899e-02])" CHEMBL1201784 HEXAMINOLEVULINATE CCCCCCOC(=O)CCC(=O)CN "tensor([-0.1760, 0.0620, -0.0170, 0.7902, -0.3329, -0.0790, -0.4808, 0.4708, 0.2543, 0.3722, -0.5397, -0.0797, 0.9878, 0.2095, -0.3972, 0.2043, -0.5543, 0.2915, -0.2542, -0.5168, -0.2550, 0.8114, 0.0073, 0.2953, 0.1432, -0.6177, -0.6463, 1.0818, -0.0798, -0.2165, -5.3245, 0.2895])" CHEMBL1201785 HEXAMINOLEVULINATE HYDROCHLORIDE CCCCCCOC(=O)CCC(=O)CN.Cl "tensor([-0.1667, 0.0954, -0.0275, 0.7422, -0.2943, -0.0604, -0.4945, 0.4601, 0.2909, 0.2845, -0.4273, -0.0436, 0.9348, 0.1291, -0.3661, 0.2359, -0.4744, 0.2920, -0.2549, -0.5395, -0.2167, 0.7150, 0.0176, 0.2586, 0.1808, -0.5719, -0.6628, 1.0005, -0.1090, -0.2068, -4.9909, 0.2562])" CHEMBL1201786 LAPYRIUM CCCCCCCCCCCC(=O)OCCNC(=O)C[n+]1ccccc1 "tensor([-0.1378, -0.0562, -0.0711, 0.4992, -0.1933, -0.0559, -0.2429, 0.2836, 0.1289, 0.2857, -0.1910, -0.0706, 0.4236, 0.0425, -0.3050, 0.1724, -0.2951, 0.1783, -0.1213, -0.5545, -0.1904, 0.3749, 0.0160, 0.2196, 0.1535, -0.4038, -0.4821, 0.5805, -0.0063, -0.1251, -3.0321, 0.1559])" CHEMBL1201787 LAPYRIUM CHLORIDE CCCCCCCCCCCC(=O)OCCNC(=O)C[n+]1ccccc1.[Cl-] "tensor([-1.2742e-01, -3.7503e-02, -5.7218e-02, 4.6350e-01, -1.7751e-01, -6.6984e-02, -2.4162e-01, 2.8012e-01, 1.1925e-01, 2.8654e-01, -1.9439e-01, -5.9770e-02, 3.8734e-01, 5.1994e-02, -2.9799e-01, 1.6491e-01, -2.7434e-01, 1.8866e-01, -1.1121e-01, -5.6045e-01, -1.9484e-01, 3.5656e-01, 1.9133e-02, 2.1887e-01, 1.6374e-01, -3.7832e-01, -4.6977e-01, 5.4769e-01, -7.2666e-04, -1.0566e-01, -2.9148e+00, 1.5186e-01])" CHEMBL1201794 RIBOFLAVIN 5'-PHOSPHATE Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C "tensor([-3.3474e-01, 2.7389e-01, 5.4049e-01, 3.5113e-01, 7.8243e-02, -2.5951e-01, -2.8241e-02, 3.3642e-01, 1.4615e-01, 2.3828e-01, -4.3479e-01, -3.4446e-02, 4.7436e-01, 1.3307e-01, -3.5274e-01, 2.1987e-03, -4.6892e-01, 2.1021e-01, -5.3506e-02, -4.1038e-01, 1.2692e-02, 6.2316e-01, -1.5993e-01, -4.9105e-03, 2.5245e-01, -1.8612e-01, -2.5560e-01, 2.4008e-01, 2.6965e-01, 2.0685e-01, -2.3029e+00, 5.0426e-02])" CHEMBL1201798 SEVELAMER C=CCN.ClCC1CO1 "tensor([-0.2614, 0.3883, 0.0376, 0.5829, -0.0125, -0.0382, -0.3590, 0.6598, 0.6830, -0.1532, -0.3697, 0.4977, 0.9584, 0.1704, -0.5542, -0.2423, -0.7161, 0.8925, -0.5350, -0.6931, -0.8026, 1.0067, -0.2479, 0.0316, 0.6756, -1.1103, -0.9214, 0.9363, 0.1970, -0.3432, -5.0669, 0.0510])" CHEMBL1201799 SEVELAMER CARBONATE C=CCN.ClCC1CO1.O=C(O)O "tensor([-0.1702, 0.2832, 0.0274, 0.4139, -0.0528, -0.1157, -0.3282, 0.4599, 0.5012, -0.1487, -0.2656, 0.2620, 0.6446, 0.2279, -0.4614, -0.1502, -0.6450, 0.5966, -0.3188, -0.4294, -0.5616, 0.7864, -0.1423, 0.0412, 0.5545, -0.5587, -0.6424, 0.6611, 0.0761, -0.2724, -3.4495, -0.0481])" CHEMBL1201821 PALIFERMIN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201822 GALSULFASE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201823 ABATACEPT 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201824 ALGLUCOSIDASE ALFA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201825 RANIBIZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201826 IDURSULFASE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201827 PANITUMUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201828 ECULIZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201830 RILONACEPT 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201831 CERTOLIZUMAB PEGOL 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201832 ROMIPLOSTIM 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201833 GOLIMUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201834 CANAKINUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201835 USTEKINUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201836 OFATUMUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201837 ECALLANTIDE CCC(C)C1C(=O)NC(C(=O)NCC(=O)NCC(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N5CCCC5C(=O)N3)CC(=O)O)CC(=O)O)C)CCCCN)CC6=CC=CC=C6)C)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CO)NC(=O)C(CC8=CN=CN8)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C(CCC(=O)O)N)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)O)CCSC)CCCCN)CCCCN)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC2=O)CCC(=O)O)CC(=O)N)CCC(=O)N)CC(=O)N)CCCNC(=N)N)CC9=CC=CC=C9)CCC(=O)O)CO)CC(C)C)CCC(=O)O)CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC1=CC=CC=C1)CCC(=O)O)CCC(=O)O)CCC(=O)N)CCCNC(=N)N)C(C)O)CC1=CC=CC=C1)C(C)CC)CC(=O)N)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CNC2=CC=CC=C21)CCCNC(=N)N)CC1=CN=CN1)C)C)CCCNC(=N)N)CC1=CC=C(C=C1)O "tensor([ 0.0266, -0.0170, 0.1659, 0.0848, 0.0700, -0.0717, 0.0979, 0.1250, 0.1340, 0.0629, -0.0585, 0.1096, -0.0712, 0.0862, -0.0893, 0.0457, 0.0136, 0.0056, 0.0514, -0.1803, -0.0070, -0.0643, -0.0710, 0.0007, 0.1026, 0.0446, -0.0872, -0.0353, 0.0559, 0.1768, -0.0181, -0.1190])" CHEMBL1201863 DEXLANSOPRAZOLE Cc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1nc2ccccc2[nH]1 "tensor([-0.0636, 0.1864, 0.6823, 0.3130, 0.2168, -0.0441, 0.4118, 0.3789, 0.2464, 0.4880, -0.6215, -0.0122, 0.7565, 0.2756, -0.2461, -0.2911, -0.4865, 0.2500, -0.0321, -0.2038, -0.2223, 0.6275, -0.3034, -0.0465, -0.2277, -0.5116, -0.1837, 0.2249, 0.3772, -0.2138, -2.9332, 0.0911])" CHEMBL1201864 DIENOGEST C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N "tensor([-0.2497, -0.0523, 0.1079, 0.7174, 0.0411, -0.0416, -0.4269, 0.4391, 0.2009, 0.1416, -0.6094, -0.2172, 0.6189, 0.1379, -0.3807, -0.1796, -0.4067, 0.2518, -0.1360, -0.3611, -0.3481, 0.4648, -0.0071, -0.1509, -0.0870, -0.3397, -0.3590, 0.5850, 0.0870, -0.1364, -3.1721, 0.1916])" CHEMBL1201865 VELAGLUCERASE ALFA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1201866 LIRAGLUTIDE CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC6=CN=CN6)N)C(=O)O "tensor([ 0.0450, 0.0141, 0.1702, 0.0611, 0.0802, -0.0769, -0.0141, 0.1288, 0.1389, 0.0694, -0.0689, 0.0730, -0.0358, 0.0207, -0.0571, 0.0757, -0.1183, -0.0107, -0.0778, -0.1127, -0.0022, -0.0429, -0.0251, -0.0164, 0.1556, 0.0415, -0.1625, -0.0254, -0.0101, 0.0925, -0.1663, -0.0850])" CHEMBL1201867 FERUMOXYTOL O[Fe]=O.O[Fe]=O.[Fe] "tensor([-0.1026, 0.0369, -0.0110, 0.1648, 0.2166, -0.0221, -0.0822, 0.3043, 0.4104, -0.1877, -0.2084, -0.1104, -0.1055, 0.0297, -0.4736, -0.0779, -0.0028, 0.1793, -0.0235, -0.3657, -0.1864, 0.2779, -0.1406, -0.0214, -0.0967, 0.8483, 0.1690, -0.1536, -0.1221, -0.0480, -2.2854, 0.1795])" CHEMBL1201891 DEFLAZACORT CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C "tensor([-0.2579, 0.0263, 0.0095, 0.3889, 0.0717, -0.0674, -0.1587, 0.2183, 0.0715, 0.0502, -0.3292, -0.2309, 0.3724, 0.2534, -0.2230, -0.0984, -0.1636, 0.1125, -0.1455, -0.2102, -0.2805, 0.5215, -0.0542, 0.0659, 0.0421, -0.2184, -0.3104, 0.4784, 0.3191, -0.0856, -2.2098, 0.2103])" CHEMBL1202 CIPROFLOXACIN HYDROCHLORIDE Cl.O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O "tensor([ 0.0126, 0.1085, 0.1117, 0.0574, 0.3012, -0.1322, -0.0989, 0.1065, -0.0060, -0.0208, -0.0577, 0.0747, 0.1819, 0.0881, -0.0530, 0.0330, -0.1336, 0.2257, -0.0814, -0.1643, -0.0919, 0.0098, 0.0222, 0.0007, 0.1376, 0.0478, 0.0180, 0.2457, 0.0442, -0.2777, -0.5706, 0.0646])" CHEMBL1204165 DILEVALOL HYDROCHLORIDE C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1.Cl "tensor([-0.2377, 0.1296, 0.3478, 0.5016, 0.0258, -0.2581, -0.0674, 0.4635, 0.2034, 0.2037, -0.6116, 0.1417, 0.6253, 0.1299, -0.3117, -0.0472, -0.3611, 0.3562, -0.1388, -0.4177, -0.1020, 0.6589, -0.3073, 0.0044, -0.0452, -0.3960, -0.2026, 0.3482, 0.4002, 0.1714, -2.9191, 0.1817])" CHEMBL1205 NELFINAVIR MESYLATE CS(=O)(=O)O.Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C "tensor([-0.0937, 0.1153, 0.3118, 0.2578, 0.2163, -0.0215, 0.1180, 0.2125, 0.0891, 0.1745, -0.1638, -0.0722, 0.2620, 0.0848, -0.2469, 0.0195, -0.1706, 0.1636, 0.1111, -0.3587, -0.0882, 0.4691, -0.1745, -0.0226, 0.0073, -0.1771, -0.1594, 0.0107, 0.2696, -0.1632, -1.5667, -0.0948])" CHEMBL1206 ETHOPROPAZINE CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21 "tensor([ 0.2847, 0.1759, 0.3901, 0.1151, 0.0280, -0.1218, -0.0264, 0.4207, 0.0220, 0.3605, -0.4587, 0.1355, 0.7907, 0.3474, -0.3220, -0.0155, -0.1742, 0.1664, 0.2119, -0.3120, -0.5067, 0.5978, -0.0442, 0.2402, -0.1803, -0.4831, -0.0482, 0.7889, 0.1074, -0.8727, -3.5784, 0.1471])" CHEMBL1206690 PARECOXIB CCC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1 "tensor([ 0.1518, -0.0873, 0.1046, 0.0707, -0.0683, -0.0340, -0.0583, 0.3442, 0.0752, 0.1188, -0.5087, 0.0400, 0.7122, 0.2763, -0.1433, 0.0891, -0.1605, 0.2089, 0.0615, -0.0109, -0.2527, 0.7385, 0.0797, -0.0094, -0.1656, -0.4839, -0.1022, 0.7136, 0.1996, -0.3712, -2.9578, 0.2254])" CHEMBL1208 CINOXACIN CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 "tensor([-0.2129, -0.0370, -0.0348, 0.3172, -0.0679, -0.0857, -0.4085, 0.5132, 0.0932, 0.1262, -0.5844, 0.0556, 0.8846, 0.3470, -0.4414, 0.0537, -0.3923, 0.3765, -0.1433, -0.3460, 0.0612, 0.7284, -0.0756, 0.2251, 0.2224, -0.3353, -0.2959, 0.9501, 0.1542, -0.1094, -4.1344, 0.3717])" CHEMBL1208155 ELAGOLIX COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F "tensor([-0.1548, 0.0960, 0.3648, 0.2313, 0.0821, -0.1023, 0.1276, 0.2748, 0.1260, 0.0339, -0.3747, -0.0499, 0.3738, 0.1469, -0.2505, -0.0523, -0.1536, 0.1028, 0.0070, -0.1869, -0.1293, 0.4237, -0.1009, 0.0842, -0.0671, -0.2533, -0.1065, 0.1231, 0.2190, -0.0388, -1.5412, -0.0707])" CHEMBL1208422 ROSE BENGAL O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12 "tensor([ 0.2074, -0.1217, -0.4169, -0.1606, 0.3709, 0.0823, 0.2816, 0.1266, 0.0150, 0.0469, -0.2596, -0.1949, 0.1169, 0.2713, -0.0244, -0.0325, -0.0448, 0.1054, 0.1720, 0.1504, 0.3527, 0.1806, 0.2408, -0.0463, 0.0292, 0.1249, 0.0997, -0.1064, -0.0394, -0.2154, 0.0827, 0.0373])" CHEMBL1208642 THIOSULFURIC ACID O=S(=O)(O)S "tensor([-0.2698, -0.0553, -0.2682, -0.0098, -0.1258, 0.0654, 0.1432, 0.0786, -0.0447, 0.2985, 0.1297, -0.2841, 0.1847, -0.0022, 0.0083, 0.1783, 0.2771, -0.1145, -0.0198, 0.2572, 0.0700, 0.2422, -0.0409, -0.3566, -0.0440, 1.5440, 0.2806, -0.5048, -0.1405, -0.2269, -0.4085, -0.0847])" CHEMBL1208646 THEOPHYLLINE GLYCINATE Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCC(=O)O "tensor([-0.3819, 0.2859, -0.0550, 0.3540, -0.0817, -0.0966, -0.5600, 0.5807, 0.4754, -0.1593, -0.5768, -0.1945, 0.6579, 0.2359, -0.5077, -0.0331, -0.4144, 0.3311, -0.1852, -0.4519, -0.5352, 0.7606, -0.2398, 0.0104, 0.1460, -0.3740, -0.4807, 0.7092, 0.5140, 0.0899, -4.1975, 0.0277])" CHEMBL121 ROSIGLITAZONE CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 "tensor([-0.0249, 0.0658, 0.2453, 0.0648, 0.1039, -0.0444, 0.0443, 0.4357, 0.0062, 0.1217, -0.4486, 0.0314, 0.5781, 0.1995, -0.3135, -0.2135, -0.4514, 0.3402, -0.0418, -0.3191, -0.6132, 0.7720, -0.2207, 0.0570, -0.0378, -0.3862, -0.0171, 0.5884, 0.0925, -0.7648, -2.9339, 0.0532])" CHEMBL1213135 ERGONOVINE MALEATE C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O "tensor([-0.0620, 0.0964, 0.0076, 0.1376, 0.0480, -0.1103, -0.3591, 0.2927, -0.0092, 0.0787, -0.5196, 0.0065, 0.3745, 0.1715, -0.3887, -0.0349, -0.3522, 0.4630, -0.0969, -0.2274, -0.2962, 0.6860, -0.0983, -0.0613, 0.1162, -0.1436, -0.0702, 0.4146, 0.2280, 0.0398, -2.2073, 0.1112])" CHEMBL1213136 PILOCARPINE NITRATE CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.O=[N+]([O-])O "tensor([-1.6120e-01, 2.2677e-01, -4.9895e-02, 5.9787e-01, -1.7045e-01, -6.1338e-02, -4.5347e-01, 4.9288e-01, 9.4570e-02, 1.1650e-01, -2.9741e-01, 1.5545e-04, 7.2442e-01, 2.8772e-01, -4.3051e-01, -6.4777e-02, -1.9148e-01, 3.8664e-01, -8.2597e-02, -4.7245e-01, -2.8748e-01, 8.1900e-01, -2.5660e-01, 1.1881e-01, -1.6998e-01, -2.9506e-01, -9.6156e-02, 6.2653e-01, 3.7532e-01, -1.1045e-01, -4.0801e+00, 2.4562e-01])" CHEMBL1213165 DOLUTEGRAVIR SODIUM C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N21.[Na+] "tensor([-0.2005, 0.0754, 0.3905, 0.4204, 0.1466, -0.0708, -0.2039, 0.3546, 0.1065, 0.1105, -0.5134, 0.0345, 0.4939, 0.1134, -0.2919, 0.0516, -0.2135, 0.4187, -0.0355, -0.4521, 0.0843, 0.4892, -0.3612, -0.0423, 0.0742, -0.1984, -0.1273, 0.3310, 0.3079, 0.0250, -2.2849, 0.2177])" CHEMBL1213250 CEFTOLOZANE SULFATE Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1.O=S(=O)(O)O "tensor([-0.1353, 0.0949, -0.0245, 0.1975, 0.0179, -0.0903, -0.2750, 0.2416, 0.1469, -0.0052, -0.3303, -0.1551, 0.2815, 0.1179, -0.1812, 0.0625, -0.3090, 0.1859, -0.0679, -0.1435, -0.1276, 0.1898, -0.1763, 0.1500, 0.1459, 0.0845, -0.1863, 0.3735, 0.0102, -0.1199, -1.3786, -0.0024])" CHEMBL1213252 CLORAZEPIC ACID O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O "tensor([-0.0180, -0.0726, -0.0658, -0.3817, 0.0195, 0.0274, -0.0715, 0.0306, -0.0647, -0.1283, -0.2290, -0.0706, 0.1028, 0.1656, -0.0628, 0.0142, -0.0200, -0.0772, -0.0905, 0.1901, 0.0138, 0.1347, -0.0168, -0.0981, 0.1466, 0.3338, 0.1470, -0.1428, -0.0075, 0.0877, 0.0328, 0.0590])" CHEMBL1213351 PROPOXYPHENE CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C "tensor([ 0.0291, 0.1739, 0.4273, 0.1742, -0.1852, 0.0228, -0.0357, 0.3929, 0.2183, 0.2815, -0.4876, 0.1678, 0.7728, 0.1373, -0.2045, 0.0040, -0.1011, 0.1547, -0.0827, -0.1844, -0.0076, 0.5797, -0.1030, 0.1036, 0.0749, -0.6569, -0.3413, 0.3391, 0.1249, 0.1506, -3.1238, 0.1488])" CHEMBL1214 CARBENICILLIN CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O "tensor([-1.1042e-01, -6.8091e-02, 1.3704e-01, 3.3586e-01, 9.4175e-02, -1.0944e-01, -7.0987e-02, 3.6014e-01, 2.2171e-01, 2.8793e-01, -5.8593e-01, 6.2131e-02, 6.3125e-01, 2.3260e-01, -2.9887e-01, -9.1943e-02, -3.4027e-01, 1.7571e-01, -1.2449e-01, -1.9913e-01, -2.7108e-01, 4.5728e-01, -2.6116e-01, -4.6442e-04, 1.8391e-03, -4.0701e-01, -1.8212e-01, 6.1168e-01, 4.8578e-01, -1.1080e-01, -2.8005e+00, 1.8373e-01])" CHEMBL1214124 PERAMPANEL N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O "tensor([ 0.1686, -0.0951, -0.0486, -0.3580, 0.0144, -0.0215, 0.0356, 0.1117, -0.0378, -0.0779, -0.2730, 0.1045, 0.1999, 0.0892, -0.0307, -0.0434, 0.1238, -0.1056, 0.0378, 0.2991, -0.0856, 0.0360, -0.0827, 0.0055, -0.1044, 0.1313, 0.0886, -0.1747, 0.0730, -0.1400, 0.0610, 0.0243])" CHEMBL1214185 ROXITHROMYCIN CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O "tensor([-9.2216e-02, 5.9871e-02, -2.0370e-02, 1.8940e-01, 3.9049e-02, -3.1870e-02, -1.7299e-01, 1.1022e-01, -7.3820e-02, 2.7168e-01, 3.6359e-02, -2.4116e-02, 1.9984e-01, -1.6469e-02, -2.9914e-01, 1.4256e-01, -2.0891e-01, -9.8631e-04, 1.4985e-01, -1.8503e-01, -1.1468e-01, 2.5434e-01, -6.1089e-02, 1.3724e-01, 8.1982e-02, -2.0998e-01, -9.2635e-02, 2.1342e-01, 1.4110e-02, -6.6585e-02, -1.1738e+00, 9.3058e-02])" CHEMBL1215 PHENYLEPHRINE CNC[C@H](O)c1cccc(O)c1 "tensor([-0.6431, 0.1842, 0.5114, 0.4769, -0.1281, -0.2575, -0.2536, 0.7858, 0.4406, -0.0309, -0.8186, -0.0287, 1.3587, 0.3153, -0.7036, -0.3605, -0.6651, 0.5430, -0.5830, -0.8035, -0.4382, 1.4063, -0.3470, 0.0219, 0.0419, -1.0004, -0.4820, 0.9385, 0.6094, 0.0300, -6.3121, 0.2464])" CHEMBL121626 TOLFENAMIC ACID Cc1c(Cl)cccc1Nc1ccccc1C(=O)O "tensor([-0.1542, 0.2539, 1.0069, 0.5590, 0.0267, -0.2878, 0.1198, 0.4563, 0.4582, 0.2846, -0.7976, 0.0248, 0.9787, 0.3002, -0.4509, -0.0763, -0.5034, 0.3204, -0.0761, -0.3124, 0.1170, 1.0107, -0.4371, -0.0299, -0.1174, -0.7275, -0.3961, 0.3747, 0.6211, -0.0937, -4.1256, 0.2385])" CHEMBL121663 DEQUALINIUM CHLORIDE Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[Cl-].[Cl-] "tensor([ 0.0920, -0.1052, -0.0025, 0.2056, -0.0915, -0.1344, -0.3578, 0.2773, 0.1511, 0.1508, -0.5026, -0.1205, 0.3454, 0.2828, -0.2553, 0.0751, -0.1436, 0.4213, 0.0370, -0.3773, -0.1958, 0.2237, -0.3298, 0.1498, 0.1177, -0.2807, -0.2194, 0.3471, 0.0460, -0.0166, -2.0676, 0.2111])" CHEMBL1218 RAMELTEON CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3 "tensor([-7.4405e-02, 2.0536e-01, 4.9835e-01, 7.1705e-01, -3.3983e-01, -1.2087e-01, 3.5417e-02, 4.5122e-01, 2.0750e-01, 2.2881e-01, -4.8645e-01, 3.4325e-02, 7.7716e-01, 2.3462e-01, -4.4430e-01, 6.9242e-02, -3.3158e-01, 2.7405e-01, -1.1017e-01, -4.1434e-01, 1.6814e-01, 9.3389e-01, -3.5495e-03, 7.1334e-02, 6.3198e-03, -6.5797e-01, -4.4627e-01, 5.7081e-01, 2.7792e-01, 1.4199e-01, -4.1164e+00, 3.5349e-01])" CHEMBL1219 RABEPRAZOLE COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C "tensor([ 0.2295, 0.1597, 0.2495, 0.1608, 0.1863, 0.0058, -0.0294, 0.4540, 0.0077, 0.1990, -0.5783, -0.0059, 0.6251, 0.0954, -0.1385, -0.0807, -0.3911, 0.2359, 0.2303, -0.3213, -0.7145, 0.7054, -0.2628, 0.1244, -0.1463, -0.5136, -0.1056, 0.4261, 0.1239, -0.8299, -2.9391, 0.0989])" CHEMBL122 ROFECOXIB CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 "tensor([-2.3143e-01, -9.3013e-02, 2.1857e-01, 2.0048e-01, 2.4852e-01, 4.7244e-02, -1.8194e-01, 5.6244e-01, -2.7891e-03, -2.9017e-02, -6.9098e-01, -9.0956e-02, 8.2372e-01, 1.9995e-01, -2.9533e-01, -8.2854e-02, -2.7432e-01, 3.8373e-01, -3.5161e-02, -2.6646e-01, -4.0803e-01, 7.4090e-01, -4.2314e-01, 5.7815e-02, -6.3988e-02, -4.1756e-01, 6.5234e-02, 5.8578e-01, 2.1142e-01, -6.5184e-01, -3.3691e+00, 1.1268e-01])" CHEMBL1220 TINIDAZOLE CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C "tensor([-0.1764, 0.2033, 0.0237, 0.5918, -0.2635, -0.0846, -0.5802, 0.5508, 0.1784, 0.2250, -0.2500, 0.0259, 0.8734, 0.2586, -0.5213, 0.2278, -0.4414, 0.2318, -0.0426, -0.5684, -0.1065, 0.8968, -0.1149, 0.2903, 0.4399, -0.4259, -0.5321, 1.0293, 0.0885, -0.3757, -4.9637, 0.2035])" CHEMBL1221 SULCONAZOLE Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 "tensor([-0.0413, 0.1112, 0.1303, -0.2110, -0.0752, 0.0238, 0.0155, -0.0315, -0.2771, 0.1107, -0.1234, 0.0550, 0.2033, -0.0182, 0.1127, 0.0293, 0.0844, 0.1022, 0.0030, -0.1039, 0.0555, 0.0797, 0.1165, -0.2100, 0.2479, 0.0410, 0.0236, -0.2537, -0.1019, 0.1915, 0.0408, 0.0838])" CHEMBL1222250 DEXTROSE OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O "tensor([-0.0935, 0.2297, -0.0945, 0.2316, 0.1907, -0.3197, 0.1006, 0.1551, -0.1085, -0.2376, 0.2161, -0.1052, 0.0174, 0.0118, -0.4040, -0.0996, 0.0902, 0.0441, -0.0956, -0.2863, -0.3727, 0.3518, 0.0601, 0.0423, -0.3560, 0.2609, 0.1227, -0.1957, -0.2018, 0.1659, -1.2133, -0.1007])" CHEMBL1223 PENICILLIN G POTASSIUM CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+] "tensor([-0.1353, 0.0070, 0.4264, 0.4177, 0.0774, -0.1316, 0.0474, 0.2986, 0.2517, 0.3378, -0.5597, 0.0178, 0.7067, 0.1694, -0.2796, -0.0616, -0.4235, 0.1904, -0.1346, -0.2359, -0.1687, 0.5804, -0.2751, -0.0064, -0.0443, -0.5493, -0.2899, 0.5213, 0.5144, -0.0585, -3.0332, 0.1691])" CHEMBL1224 ACRIVASTINE Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1 "tensor([-0.3206, -0.0652, 0.6084, 0.4131, 0.0849, -0.1433, -0.0031, 0.3041, 0.0884, 0.2107, -0.4793, 0.1222, 0.6603, 0.0679, -0.4058, -0.0657, -0.4387, 0.3372, -0.1024, -0.3192, 0.0668, 0.7668, -0.3606, -0.0614, 0.2493, -0.5387, -0.3498, 0.1854, 0.2888, 0.2566, -2.8063, 0.1937])" CHEMBL1228 OXYPHENBUTAZONE CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O "tensor([ 1.6971e-02, -4.8960e-02, 2.5436e-01, -1.9407e-02, -1.1492e-01, -5.8854e-02, 1.2940e-01, 4.4939e-01, -1.8978e-02, 2.3058e-01, -6.1457e-01, 1.6973e-01, 6.4809e-01, 3.3969e-01, -3.5926e-01, 2.5417e-02, -2.1140e-01, 2.3217e-01, -9.2826e-04, -2.5562e-01, -4.1617e-01, 6.3037e-01, -7.3410e-02, 1.2065e-01, -1.0796e-01, -4.5337e-01, 3.0030e-02, 8.1504e-01, 2.4360e-01, -6.4677e-01, -3.2229e+00, 2.4346e-01])" CHEMBL1229 OSELTAMIVIR CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1 "tensor([-0.0949, 0.3336, 0.0952, 0.2830, 0.0829, -0.1335, -0.4799, 0.2867, -0.0209, 0.2860, -0.4064, -0.1773, 0.5937, 0.3069, -0.2932, 0.2292, -0.2282, 0.2387, -0.1238, -0.3055, -0.2930, 0.7596, -0.0558, 0.3590, 0.1792, -0.3662, -0.3700, 0.6270, -0.0340, -0.0724, -3.5783, 0.0623])" CHEMBL1229211 DOLUTEGRAVIR C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N21 "tensor([-0.2096, 0.0791, 0.4050, 0.4369, 0.1553, -0.0690, -0.1889, 0.3876, 0.1188, 0.1260, -0.5267, 0.0347, 0.5002, 0.1433, -0.3150, 0.0570, -0.2174, 0.4453, -0.0460, -0.4640, 0.0842, 0.4978, -0.3683, -0.0444, 0.0786, -0.1787, -0.1401, 0.3638, 0.3072, 0.0334, -2.3728, 0.2190])" CHEMBL1229517 VEMURAFENIB CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F "tensor([-0.0034, -0.1388, 0.0449, 0.0453, 0.0445, 0.0669, -0.1520, 0.2558, -0.1543, 0.0506, -0.4232, 0.0818, 0.5408, 0.0340, -0.2069, 0.1654, -0.0984, 0.2047, 0.0355, -0.1116, -0.1748, 0.6828, 0.0473, 0.0239, 0.1103, -0.4569, -0.1150, 0.4965, 0.0763, -0.1013, -2.2895, 0.2338])" CHEMBL1229846 PHENOXYETHANOL OCCOc1ccccc1 "tensor([ 0.4771, -0.0395, 0.3164, -0.0820, 0.3609, -0.0769, 0.3673, 0.2099, 0.1271, -0.1041, -0.0644, 0.0297, 0.1271, 0.0760, -0.1517, -0.0055, 0.1076, 0.0078, 0.2360, -0.2687, -0.5856, 0.2646, -0.0520, -0.0414, -0.4937, 0.2771, 0.3620, -0.0583, -0.1812, -0.7876, -1.5665, 0.0414])" CHEMBL1229908 ETHAMIVAN CCN(CC)C(=O)c1ccc(O)c(OC)c1 "tensor([-0.1643, 0.0080, -0.0115, 0.3329, -0.1259, -0.0698, -0.5022, 0.4668, 0.0804, 0.2569, -0.5256, 0.0169, 1.0369, 0.4479, -0.5919, 0.0314, -0.3942, 0.3664, -0.0631, -0.4113, -0.0880, 1.0483, -0.0183, 0.1956, 0.2733, -0.5539, -0.2863, 1.0316, 0.1876, -0.0564, -4.9467, 0.2901])" CHEMBL1229937 DIHYDROXYACETONE O=C(CO)CO "tensor([-0.0408, 0.3653, -0.2098, 0.0028, 0.0789, -0.0973, -0.0706, -0.1118, 0.0495, 0.3208, 0.0416, -0.1301, 0.1333, -0.1209, 0.2886, 0.1309, -0.2909, -0.0053, -0.5387, 0.3599, 0.0753, 0.0946, -0.1397, -0.1805, 0.0147, 1.3347, 0.1392, -0.3039, -0.5678, -0.1959, -0.3255, 0.0085])" CHEMBL1231 OXYBUTYNIN CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 "tensor([-0.0562, 0.0109, -0.0302, 0.4254, -0.0494, -0.0283, -0.3982, 0.3476, 0.0757, 0.2116, -0.3454, 0.0366, 0.6499, 0.1428, -0.2114, 0.1255, -0.2219, 0.2074, -0.0067, -0.2343, -0.1239, 0.4825, -0.1460, 0.2123, 0.1376, -0.3659, -0.3146, 0.5771, -0.0304, -0.0891, -3.0006, 0.1647])" CHEMBL1231052 ARSENIC [AsH3] "tensor([ -5.4319, 1.0788, -1.9388, 4.4408, 9.6716, 5.3197, -16.2554, 11.5632, 6.1515, 5.9105, -9.6440, -4.6540, 7.1870, 1.3745, -4.6255, 2.5913, 4.1933, 1.7532, -5.8509, -11.9876, -15.4156, 12.0000, -4.5545, 0.2057, 5.9935, -12.3028, -7.4691, 4.2678, 1.2181, -2.7251, -44.2154, -0.3981])" CHEMBL1231574 LEVOMEFOLIC ACID CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 "tensor([-0.1089, -0.0365, 0.1527, 0.2856, 0.1157, -0.1357, -0.2234, 0.3372, 0.0532, -0.0566, -0.4004, -0.1001, 0.3646, 0.1809, -0.3146, -0.0433, -0.1910, 0.2540, 0.0116, -0.4053, -0.3231, 0.5044, -0.0815, 0.0270, 0.0398, -0.0904, -0.1118, 0.4856, 0.2338, -0.2945, -2.1687, -0.0051])" CHEMBL1231723 POLIDOCANOL CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO "tensor([-0.0812, -0.1952, -0.2220, 0.7236, -0.1627, 0.0980, -0.1061, 0.0774, -0.0295, 0.3581, 0.4546, -0.1746, 0.2658, -0.1421, -0.1896, 0.2317, -0.2372, 0.2607, 0.2392, -0.6515, -0.0971, 0.2616, -0.1272, 0.2916, 0.1973, -0.3321, -0.4555, 0.4199, -0.2318, -0.1773, -1.9317, 0.0867])" CHEMBL1232 ERTAPENEM SODIUM C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12.[Na+] "tensor([-1.1837e-01, -1.1753e-02, 9.8813e-02, 2.3435e-01, 2.1138e-01, -1.5544e-01, -1.3003e-01, 3.3710e-01, -4.8042e-02, 1.2668e-01, -5.5604e-01, 3.9866e-02, 5.1039e-01, 8.1208e-02, -3.4235e-01, 3.8677e-03, -1.8300e-01, 3.7040e-01, -7.2117e-02, -3.4558e-01, -1.7986e-01, 3.5318e-01, -1.7196e-01, -1.0561e-03, -1.5439e-01, -1.2079e-01, 1.8364e-04, 5.6488e-01, 3.2284e-01, -4.1676e-01, -2.0416e+00, 1.7980e-01])" CHEMBL1232131 DOBESILIC ACID O=S(=O)(O)c1cc(O)ccc1O "tensor([ 0.1075, -0.1195, 0.3574, -0.3974, 0.1651, 0.0890, 0.4309, 0.1175, -0.1926, 0.1967, -0.2458, -0.0146, 0.1642, 0.0676, -0.0244, 0.0072, 0.0412, -0.0771, 0.0880, 0.1298, -0.2492, 0.0380, 0.0922, -0.3678, -0.1800, 0.5716, 0.6281, 0.0802, -0.0106, -0.8427, -0.0325, 0.1105])" CHEMBL1232801 FOLINIC ACID Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O "tensor([-0.0517, 0.0269, 0.0509, 0.2358, 0.1280, -0.0973, -0.0985, 0.1752, 0.1469, -0.2359, -0.1182, 0.0062, 0.1335, 0.1024, -0.2421, -0.0352, -0.0991, 0.1645, 0.0672, -0.2258, -0.1488, 0.1966, -0.0564, 0.0198, -0.0398, 0.1173, 0.0708, 0.2872, 0.1036, -0.1793, -1.1530, 0.1719])" CHEMBL1233 CARISOPRODOL CCCC(C)(COC(N)=O)COC(=O)NC(C)C "tensor([-0.0465, 0.2583, 0.0519, 0.6410, -0.2048, -0.1450, -0.5182, 0.3759, 0.2178, 0.2430, -0.4487, -0.0652, 0.8138, 0.3509, -0.3522, 0.1698, -0.4250, 0.2418, -0.0245, -0.4426, -0.2889, 0.8161, 0.0297, 0.2359, 0.1994, -0.3272, -0.4317, 0.9294, -0.1383, -0.1253, -4.4120, 0.0823])" CHEMBL1233877 KRYPTON [Kr] "tensor([-0.0828, 0.2465, -0.0210, -0.1769, 0.0739, 0.0479, -0.0576, -0.0237, -0.1084, 0.2079, 0.0730, -0.0896, -0.1729, 0.1077, -0.0782, 0.0198, -0.0120, -0.0314, 0.0057, -0.1489, -0.0162, 0.0719, 0.0498, 0.0905, 0.2391, 0.1253, 0.0241, 0.0196, 0.3325, -0.0932, -0.2671, 0.0484])" CHEMBL1234 DEFEROXAMINE MESYLATE CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.CS(=O)(=O)O "tensor([-4.2120e-01, -2.0528e-02, -1.8784e-01, 4.3342e-01, 4.9348e-02, 2.0412e-01, -1.6009e-01, 1.1604e-01, 2.5277e-01, 8.9043e-02, 7.9119e-02, -3.4408e-01, 2.5550e-01, -1.0217e-02, -1.3514e-01, 2.9149e-02, -2.0627e-01, 1.5791e-01, -1.6453e-01, -3.8398e-01, -1.2016e-01, 1.1021e-01, -2.1724e-01, 3.0191e-02, 7.5335e-02, -8.1531e-02, -3.5996e-01, 2.4804e-01, 1.6394e-03, -2.2058e-01, -1.6456e+00, -3.3145e-02])" CHEMBL1234579 NITROUS OXIDE N#[N+][O-] "tensor([-0.2472, -0.0814, -0.1872, -0.3615, -0.2203, 0.0133, -0.1005, -0.0215, -0.2958, 0.6174, -0.0703, -0.2570, 0.0380, -0.2346, 0.1995, 0.2374, 0.6018, -0.3340, 0.0353, 0.0433, 0.1147, 0.1781, -0.1399, -0.6061, -0.0552, 1.6807, 0.4963, -1.1385, 0.1244, -0.3419, -0.7916, 0.1058])" CHEMBL1234886 OXYGEN O=O "tensor([-0.4680, 0.0332, -0.5043, -0.3203, -0.0375, 0.2965, 0.5480, 0.0338, -0.2324, 0.8603, 0.2032, -0.3652, -0.0552, 0.0588, 0.2551, 0.3360, 0.8326, -0.2898, -0.3016, 0.3460, 0.0282, 0.4651, -0.3392, -0.6334, -0.1023, 3.2133, 0.7559, -1.2469, -0.0998, -0.3169, -1.4019, 0.1630])" CHEMBL1236802 XENON [Xe] "tensor([ 0.0026, 0.1780, -0.3931, 0.3715, 0.9042, 0.5219, 0.2169, 0.1218, -0.2546, 0.5195, -0.2630, 0.5512, -0.4935, 0.3082, 0.0995, 0.2242, 0.2868, -0.1244, 0.2851, -0.2065, -0.0232, 0.1464, -0.9489, 0.5157, 0.5683, 0.4367, 0.4897, 0.3172, -0.0897, 0.0804, -0.9045, 0.1349])" CHEMBL1237 LISINOPRIL NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O "tensor([-3.0172e-01, -6.4048e-02, 1.7868e-01, 3.5184e-01, 7.9713e-02, 7.1693e-04, 1.9588e-01, 1.3947e-01, 3.1389e-01, -4.3592e-02, -5.7213e-02, 1.0032e-02, 1.1985e-01, 6.2445e-03, -2.5382e-01, -6.2447e-02, -4.3936e-02, 1.4019e-01, 1.2175e-02, -3.6677e-01, -2.1263e-02, 2.1974e-01, -1.9594e-01, 6.1181e-02, -7.3815e-02, -2.1210e-01, -7.6220e-02, -1.2892e-02, 2.9862e-01, 2.5497e-01, -1.4378e+00, 1.0898e-01])" CHEMBL1237021 LURASIDONE O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1 "tensor([ 0.1693, 0.1282, -0.1129, 0.0419, -0.0532, 0.0516, 0.1591, 0.0119, -0.1270, 0.0892, -0.0018, -0.0867, -0.1785, -0.0607, -0.0245, 0.1313, 0.0448, 0.0451, 0.1990, -0.0946, -0.1054, 0.1039, -0.1780, 0.1161, -0.1557, 0.1357, -0.0747, -0.0580, -0.0513, -0.2356, 0.0934, 0.1617])" CHEMBL1237022 TOCILIZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1237023 DENOSUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1237024 SIPULEUCEL-T 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1237025 PEGLOTICASE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1237026 TESAMORELIN CCC=CCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(C(C)CC)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)N "tensor([ 0.0119, -0.0640, 0.0179, 0.0777, 0.0629, -0.0865, 0.0787, 0.1348, 0.1158, 0.0293, -0.0923, 0.1019, -0.1240, 0.1457, -0.1828, 0.0454, 0.1875, 0.0741, 0.1296, -0.3791, -0.1338, -0.1278, -0.0286, 0.0295, 0.0422, 0.0760, -0.0090, 0.0615, 0.0792, 0.1924, -0.0873, -0.1640])" CHEMBL1237044 TRAMADOL COc1cccc(C2(O)CCCCC2CN(C)C)c1 "tensor([-0.1692, -0.0109, 0.2889, 0.4032, 0.2421, -0.0473, -0.3622, 0.5251, 0.0748, 0.2021, -0.6415, -0.0307, 0.7123, 0.0431, -0.4417, -0.0643, -0.4908, 0.4355, 0.0323, -0.5220, -0.6870, 0.9019, -0.2477, 0.1044, 0.0748, -0.5530, -0.1979, 0.6074, 0.1222, -0.6110, -3.9143, 0.0379])" CHEMBL1237054 PLICAMYCIN CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@@H]2C[C@@H](O)[C@@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@H](O)[C@@H](C)O1 "tensor([ 1.1634e-01, 4.3577e-02, 1.2652e-02, 3.0729e-01, 3.0465e-02, -2.1964e-03, -4.6994e-04, 3.6761e-02, -7.3095e-02, 4.8507e-02, -1.1325e-01, -7.0985e-02, 9.4256e-02, 7.8886e-02, -1.0306e-01, 1.3556e-01, -2.1718e-01, 6.2998e-04, 1.8091e-01, -9.3377e-02, -6.0963e-02, 2.1024e-01, -2.2173e-01, -6.4178e-02, -9.7587e-02, -3.4585e-01, -8.3291e-02, 1.0807e-01, 3.9242e-02, -9.7376e-02, -7.3188e-01, 2.0469e-01])" CHEMBL1237055 HYDROMORPHONE HYDROCHLORIDE CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5.Cl "tensor([-3.0989e-01, 1.5928e-02, -1.3374e-01, 4.1701e-01, 1.6903e-01, 3.2666e-03, -3.0721e-01, 5.1365e-01, 2.2867e-01, 2.0043e-01, -5.7410e-01, -1.4426e-01, 6.7432e-01, 1.4068e-01, -3.6432e-01, -1.9675e-01, -3.5827e-01, 3.4809e-01, -1.4283e-01, -4.9274e-01, -2.9893e-01, 6.1971e-01, -2.1180e-01, 6.4432e-03, 8.6961e-02, -5.1414e-01, -1.6550e-01, 5.4621e-01, 2.0620e-01, -9.2463e-02, -3.3721e+00, 1.3368e-01])" CHEMBL1237061 PITAVASTATIN CALCIUM O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Ca+2] "tensor([-0.0293, 0.1379, -0.0967, 0.0388, 0.0848, -0.0751, 0.0898, 0.1456, -0.0747, 0.1156, -0.2423, 0.2350, -0.0475, -0.1195, -0.0445, -0.0765, -0.0777, -0.0416, -0.1110, 0.1482, -0.0530, 0.1677, 0.0071, 0.0301, 0.0790, 0.0033, 0.0090, -0.2752, 0.0799, 0.2003, 0.1597, -0.0306])" CHEMBL1237065 TRAMADOL HYDROCHLORIDE COc1cccc(C2(O)CCCCC2CN(C)C)c1.Cl "tensor([-0.1379, 0.1167, 0.0289, 0.5768, 0.2445, -0.1088, -0.6214, 0.5021, 0.2451, 0.2823, -0.6453, 0.0123, 0.5464, 0.1026, -0.2987, -0.0413, -0.5655, 0.4784, -0.0992, -0.5184, -0.5136, 0.8140, -0.3878, 0.0992, 0.2841, -0.3900, -0.2654, 0.5435, 0.0951, -0.1031, -3.7310, 0.0691])" CHEMBL1237066 CALCIUM GLUCEPTATE O=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2] "tensor([-0.0286, 0.0870, -0.0100, -0.1925, 0.2426, -0.1499, -0.1333, -0.0083, -0.2073, 0.1083, 0.0864, -0.1532, -0.1443, -0.1411, -0.1714, 0.0301, -0.0659, -0.1273, -0.1840, 0.0392, -0.0674, 0.0947, 0.1454, 0.1394, 0.0546, 0.1820, -0.1621, -0.2426, 0.0044, -0.0552, 0.0895, -0.0763])" CHEMBL1237070 MICAFUNGIN SODIUM CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)[O-])c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1.[Na+] "tensor([ 1.8497e-02, 7.0678e-02, 1.5507e-02, 1.0675e-01, -4.6087e-02, -1.2020e-01, -1.2779e-01, 8.2008e-02, -4.5212e-02, -4.4924e-02, -1.8999e-01, 4.1360e-02, 1.7284e-01, 8.3415e-02, -1.6513e-01, 6.6784e-02, -2.2921e-01, -2.5657e-04, -4.1254e-02, 3.5800e-03, -2.3907e-02, 2.0439e-01, -1.0875e-02, -2.0495e-02, 6.0595e-02, -9.9408e-02, -3.7501e-02, 1.5091e-01, -8.2340e-02, 4.5643e-02, -6.7512e-01, 7.4725e-03])" CHEMBL1237080 GRANISETRON HYDROCHLORIDE CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2.Cl "tensor([-0.1465, 0.1912, 0.1091, 0.1588, 0.1991, -0.0729, -0.2402, 0.4862, 0.2146, 0.1192, -0.4033, -0.0230, 0.5093, 0.2063, -0.2707, -0.0610, -0.2386, 0.3117, -0.2226, -0.5401, -0.4926, 0.6407, -0.2800, 0.0696, 0.0714, -0.3719, -0.2288, 0.4749, 0.2106, -0.3827, -3.1046, -0.0196])" CHEMBL1237082 MECAMYLAMINE HYDROCHLORIDE CNC1(C)C2CCC(C2)C1(C)C.Cl "tensor([-0.4178, 0.0981, 0.0251, 0.5287, -0.1102, 0.0595, -0.6969, 0.7995, 0.6769, 0.1488, -0.8398, -0.1015, 0.9208, 0.1538, -0.6386, 0.0099, -0.8036, 0.7289, -0.5512, -0.6658, -0.7471, 1.0350, -0.4652, 0.0320, 0.2423, -0.5841, -0.7018, 0.7641, 0.4247, -0.2461, -5.8310, -0.0665])" CHEMBL1237099 DOXACURIUM CHLORIDE COc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.[Cl-].[Cl-] "tensor([ 0.1200, 0.1321, 0.3632, 0.1367, 0.1573, 0.0327, 0.0492, 0.0481, 0.0748, 0.2615, -0.1492, -0.0306, 0.1546, 0.3086, -0.0752, -0.0393, -0.1178, 0.3769, 0.0850, -0.3078, 0.1496, 0.1831, -0.0446, -0.1138, 0.1619, -0.2026, -0.0378, 0.1265, 0.0316, 0.0291, -0.8357, 0.0986])" CHEMBL1237102 LEVOCABASTINE HYDROCHLORIDE C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1.Cl "tensor([-0.1847, 0.0204, 0.0729, 0.2174, 0.1157, 0.0025, -0.3631, 0.4454, 0.0130, 0.1816, -0.3723, 0.0406, 0.4507, 0.0764, -0.2359, 0.0369, -0.2533, 0.2986, -0.1196, -0.4295, -0.2628, 0.3509, -0.2097, -0.0661, 0.1248, -0.2389, -0.1432, 0.3997, 0.2725, -0.0576, -2.2356, 0.2353])" CHEMBL1237104 PROPOXYPHENE HYDROCHLORIDE CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C.Cl "tensor([-0.0032, 0.1929, 0.3770, 0.1514, -0.2365, 0.0914, -0.0330, 0.3567, 0.2375, 0.3155, -0.4197, 0.1979, 0.7396, 0.1212, -0.2185, 0.0211, -0.1560, 0.1948, -0.0924, -0.1658, -0.0404, 0.5279, -0.0628, 0.0915, 0.0730, -0.5885, -0.3146, 0.2938, 0.1660, 0.1740, -2.9882, 0.1503])" CHEMBL1237105 CARBOPROST TROMETHAMINE CCCCC[C@](C)(O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O.NC(CO)(CO)CO "tensor([-0.1960, 0.1926, -0.0759, 0.4137, -0.1136, -0.0798, -0.2679, 0.3182, 0.1260, 0.1816, -0.2393, 0.0072, 0.2946, -0.0359, -0.2649, 0.0476, -0.2465, 0.0586, -0.0775, -0.2343, -0.2127, 0.3452, 0.1624, 0.0519, 0.0826, -0.2686, -0.3502, 0.3734, 0.0353, 0.0195, -2.2554, 0.1064])" CHEMBL1237119 TREPROSTINIL CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O "tensor([-2.5974e-01, 1.8505e-01, 2.5560e-01, 4.1073e-01, -2.1252e-01, -9.9567e-02, 9.8446e-02, 3.8294e-01, 5.2456e-02, 2.6982e-01, -2.5975e-01, 1.3131e-01, 4.3794e-01, 4.1958e-02, -4.1894e-01, -4.7369e-02, -2.2811e-01, 9.6203e-02, -1.7025e-01, -3.7453e-01, -3.1613e-03, 5.7581e-01, 1.9306e-03, 1.4304e-01, 6.7886e-02, -5.2839e-01, -4.0580e-01, 3.1455e-01, 2.5169e-01, 1.0639e-01, -2.7448e+00, 2.0029e-01])" CHEMBL1237122 CARBOPROST CCCCC[C@](C)(O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O "tensor([-0.2096, 0.1158, -0.0422, 0.4534, -0.2160, -0.0586, -0.2102, 0.4562, 0.0422, 0.2614, -0.4051, 0.0048, 0.3516, 0.0773, -0.3653, 0.0534, -0.1769, 0.0549, -0.0496, -0.4524, -0.3164, 0.4436, 0.1745, 0.1275, 0.0717, -0.4604, -0.4446, 0.5089, 0.2029, -0.0313, -2.9975, 0.1976])" CHEMBL1237123 DOXACURIUM COc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC "tensor([-0.0489, 0.0226, 0.2458, 0.2000, 0.1936, 0.0361, 0.1340, 0.0461, 0.1319, 0.2555, -0.1642, -0.0135, 0.1767, 0.1090, -0.1542, -0.1539, -0.2376, 0.1597, 0.0163, -0.2378, 0.1503, 0.2409, -0.0629, -0.0905, 0.1990, -0.2320, -0.0288, 0.1428, 0.0181, 0.0326, -0.8562, 0.0360])" CHEMBL1237132 CLEVIDIPINE CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl "tensor([-0.2564, 0.0569, 0.1233, 0.3512, -0.0390, 0.0156, -0.2069, 0.3203, 0.1033, 0.1436, -0.4955, 0.0115, 0.5459, 0.2194, -0.2853, 0.0906, -0.2139, 0.1367, -0.0337, -0.1193, 0.1074, 0.4485, -0.1694, 0.2126, 0.1891, -0.1916, -0.2506, 0.5858, 0.1132, -0.0819, -2.5386, 0.1777])" CHEMBL1237135 MAPROTILINE HYDROCHLORIDE CNCCCC12CCC(c3ccccc31)c1ccccc12.Cl "tensor([-0.1529, 0.0282, 0.1338, 0.4040, -0.0529, -0.1654, -0.1679, 0.5004, 0.3748, 0.0893, -0.5993, 0.1172, 0.6165, 0.2099, -0.2647, -0.2162, -0.3682, 0.3176, -0.3069, -0.4264, -0.3707, 0.6121, -0.2868, 0.0173, 0.0096, -0.5755, -0.3422, 0.4561, 0.3146, 0.1239, -3.4035, 0.1664])" CHEMBL1238 AZELAIC ACID O=C(O)CCCCCCCC(=O)O "tensor([-0.1380, -0.2508, -0.1782, 0.1761, -0.1428, 0.1112, 0.1307, -0.0487, 0.1070, 0.2143, 0.0192, -0.3264, -0.1368, -0.0702, 0.0359, 0.1878, -0.0602, -0.1048, -0.1342, -0.0947, -0.0713, -0.1838, 0.0347, -0.0454, -0.0076, 0.5239, -0.1795, -0.1710, -0.2641, -0.1064, -0.1250, -0.0223])" CHEMBL1239 BENZYL BENZOATE O=C(OCc1ccccc1)c1ccccc1 "tensor([-0.0735, 0.0102, 0.4618, -0.2147, -0.1065, 0.0672, 0.5060, -0.0112, 0.1131, 0.0294, 0.0259, -0.0751, 0.1887, 0.2579, 0.0676, 0.0231, 0.0873, -0.1417, -0.0561, 0.2443, 0.3595, 0.2585, -0.3068, -0.0584, -0.0878, 0.1792, -0.0408, -0.5187, 0.1924, 0.2652, -0.0361, -0.0373])" CHEMBL1240 PROPANTHELINE BROMIDE CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C.[Br-] "tensor([ 0.2460, 0.5051, 0.6541, 0.2774, -0.0761, -0.1598, -0.1970, 0.2025, 0.1823, 0.2752, -0.4321, -0.0405, 0.7327, 0.5703, -0.0093, 0.2020, -0.1778, 0.6223, -0.0301, -0.4722, -0.1638, 0.5118, -0.1581, -0.0268, -0.1589, -0.4314, -0.2119, 0.4044, 0.2548, -0.2385, -2.5417, 0.1503])" CHEMBL1241 TRIPELENNAMINE CN(C)CCN(Cc1ccccc1)c1ccccn1 "tensor([-0.1145, 0.0764, 0.7051, 0.4066, 0.0874, -0.0422, 0.0996, 0.4602, 0.2795, 0.2473, -0.4038, -0.0605, 0.8492, 0.2838, -0.2958, -0.1974, -0.4660, 0.3596, 0.0716, -0.3890, -0.3147, 1.0343, -0.5181, 0.1048, -0.1529, -0.7035, -0.2801, 0.3592, 0.3520, -0.3409, -3.9602, 0.0356])" CHEMBL1241951 LETERMOVIR COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 "tensor([-0.0850, 0.0740, 0.2512, 0.0991, 0.1774, -0.0192, 0.0265, 0.3168, -0.0329, 0.1331, -0.4120, -0.0139, 0.3683, 0.1611, -0.2062, -0.1793, -0.2280, 0.1263, 0.0225, -0.1765, -0.4235, 0.3520, -0.0846, 0.0098, -0.0268, -0.2352, 0.1171, 0.4592, 0.1200, -0.6486, -1.6959, 0.0610])" CHEMBL1242 PHENAZOPYRIDINE Nc1ccc(/N=N/c2ccccc2)c(N)n1 "tensor([-7.7057e-02, 2.1612e-03, 2.7503e-01, -5.9920e-02, 3.4862e-01, 7.8700e-02, -2.1506e-02, 1.6345e-01, 4.0400e-01, -2.4666e-01, -3.8182e-01, 4.9435e-02, 4.1135e-01, 1.4375e-01, -3.5840e-01, -2.2884e-01, -1.3496e-01, 2.5707e-01, 1.7956e-01, -3.1705e-02, -4.7346e-01, 5.3634e-01, -1.6147e-01, -1.1236e-01, -2.6018e-01, -3.0803e-01, 2.8448e-01, 3.2299e-01, 1.6714e-01, -5.7025e-01, -2.7318e+00, 3.0882e-01])" CHEMBL1243 SULFABENZAMIDE Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1 "tensor([-0.2416, -0.0123, 0.0709, -0.0498, 0.2019, 0.0547, -0.2373, 0.1572, 0.4113, -0.3842, -0.2332, -0.0123, 0.3529, 0.2095, -0.3488, -0.1589, -0.0705, 0.1796, -0.0249, -0.0940, -0.2654, 0.4088, -0.2183, -0.1042, 0.0043, -0.1952, 0.1614, 0.2426, 0.1356, -0.0570, -2.2782, 0.2271])" CHEMBL1245 TRIMETHAPHAN CAMSYLATE CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1 "tensor([-0.0613, 0.1342, 0.4442, 0.4685, 0.0930, -0.0489, 0.0219, 0.1551, 0.1760, 0.2643, -0.1340, 0.0224, 0.4102, 0.1404, -0.0610, 0.0025, -0.2551, 0.1159, 0.1122, -0.2903, 0.0354, 0.4526, -0.3385, 0.0503, 0.1628, -0.3319, -0.2942, 0.0764, 0.0595, 0.1481, -1.7477, 0.0061])" CHEMBL125 MILTEFOSINE CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C "tensor([-0.0718, -0.2142, -0.0714, 0.5388, -0.2616, 0.0341, -0.2760, 0.1864, 0.1032, 0.2887, -0.1319, -0.2079, 0.4358, -0.1229, -0.3469, 0.3512, -0.2535, 0.2075, 0.0893, -0.6497, -0.1613, 0.4178, 0.0576, 0.2515, 0.1419, -0.4611, -0.5439, 0.4164, -0.1054, -0.1708, -2.9192, 0.1305])" CHEMBL1251 GANIRELIX ACETATE CC/N=C(\NCC)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCN/C(=N/CC)NCC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O "tensor([-0.0431, 0.0377, 0.3619, 0.0777, 0.0026, -0.0787, 0.1122, 0.0641, 0.0692, 0.1228, -0.1175, -0.0404, 0.0788, 0.0654, -0.1063, 0.0352, -0.2173, 0.0887, -0.0891, -0.0524, 0.0982, 0.2411, -0.0034, 0.0437, 0.0918, -0.0802, -0.1335, 0.0127, 0.0382, 0.1802, -0.5589, -0.0380])" CHEMBL1252 ABARELIX CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O "tensor([-0.0631, -0.0964, 0.4169, 0.1113, 0.0934, -0.0352, 0.2056, 0.1476, 0.1088, 0.1253, -0.1523, 0.0668, 0.1471, 0.0802, -0.1126, -0.0302, 0.0913, 0.0621, 0.0303, -0.3377, 0.0788, 0.1051, -0.1210, -0.0694, 0.0189, -0.1659, -0.0374, 0.0346, 0.2827, 0.2359, -0.6045, -0.0163])" CHEMBL1254682 LEVALLORPHAN C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13 "tensor([-0.2642, 0.0840, 0.5814, 0.4660, 0.0110, 0.0783, 0.0997, 0.2581, 0.2730, 0.1375, -0.2966, 0.0949, 0.3833, 0.0034, -0.2025, -0.0364, -0.3236, 0.2632, -0.0454, -0.4674, -0.1298, 0.4231, -0.1296, -0.0484, 0.3166, -0.6643, -0.4808, 0.1429, 0.1423, 0.1137, -2.0889, 0.1054])" CHEMBL1255 FORMALDEHYDE C=O "tensor([ -1.6056, 0.5611, 1.2734, 3.4007, -0.1368, -0.2090, -2.1835, 2.3077, 2.1433, -0.5828, -2.6988, 0.4641, 4.9235, 1.6479, -2.4485, -0.9524, -2.7537, 3.4929, -0.2241, -2.3506, -2.9198, 5.2050, -1.2212, 0.5931, 1.9698, -4.6671, -3.3668, 4.3457, 1.7221, -1.7843, -23.2697, 0.5849])" CHEMBL1255654 TETRACAINE HYDROCHLORIDE CCCCNc1ccc(C(=O)OCCN(C)C)cc1.Cl "tensor([-0.1141, 0.0684, -0.0277, 0.5470, -0.0933, -0.1057, -0.4681, 0.4946, 0.1138, 0.3436, -0.4193, 0.1605, 0.6240, 0.1547, -0.4120, 0.1669, -0.3675, 0.3350, -0.0608, -0.4385, -0.1553, 0.6678, -0.1231, 0.2669, 0.2979, -0.3684, -0.3868, 0.8217, 0.1474, -0.1274, -3.9340, 0.2480])" CHEMBL1255739 METHAPYRILENE HYDROCHLORIDE CN(C)CCN(Cc1cccs1)c1ccccn1.Cl "tensor([-0.1125, 0.0669, 0.6598, 0.4073, 0.1135, -0.0439, 0.0890, 0.4659, 0.2451, 0.2743, -0.4245, -0.0232, 0.8576, 0.2441, -0.3144, -0.2361, -0.5633, 0.3561, 0.0875, -0.3851, -0.3195, 1.0284, -0.4824, 0.1296, -0.1589, -0.6768, -0.3339, 0.3441, 0.3412, -0.3101, -3.9545, 0.0596])" CHEMBL1255800 FIDAXOMICIN CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C "tensor([-7.0560e-02, 1.4991e-01, -2.1946e-02, 2.7528e-01, 1.0655e-01, -8.1004e-02, -4.1851e-02, 1.5684e-01, -4.0022e-02, 2.7986e-01, -2.0389e-01, 2.6500e-02, 1.5478e-01, 7.4727e-02, -9.8574e-02, 7.0246e-02, -2.0894e-01, -5.0169e-04, 6.6701e-02, -7.2419e-02, -7.8073e-02, 1.8112e-01, -3.2158e-02, 1.0448e-01, 1.2680e-01, -2.0376e-01, -9.0569e-02, 9.9630e-02, 8.6958e-03, 6.8598e-02, -9.2792e-01, -6.2720e-03])" CHEMBL1255943 GLUTAMIC ACID HYDROCHLORIDE Cl.N[C@@H](CCC(=O)O)C(=O)O "tensor([-0.4623, 0.1135, -0.0820, 0.3651, 0.0851, 0.0967, -0.2913, 0.1209, 0.3659, -0.2973, 0.1024, -0.0126, 0.3062, 0.1149, -0.2044, -0.0955, 0.1152, 0.1786, 0.2488, -0.1345, -0.1146, 0.1534, 0.0240, -0.1250, 0.1778, -0.0697, -0.1703, 0.1631, 0.3892, 0.0738, -1.5741, 0.0185])" CHEMBL1256 ISOFLURANE FC(F)OC(Cl)C(F)(F)F "tensor([ 0.0435, 0.2016, -0.3594, -0.1182, -0.2765, -0.2780, -0.0614, -0.0373, -0.2736, 0.6463, -0.3657, 0.0832, 0.1533, 0.2482, 0.1905, -0.1243, -0.0410, 0.3098, 0.1925, -0.0370, -0.0425, -0.0345, 0.0505, -0.1387, 0.1649, 0.5358, 0.1201, -0.1842, -0.0723, 0.1945, -0.1000, 0.0948])" CHEMBL1256137 CYSTEAMINE HYDROCHLORIDE Cl.NCCS "tensor([-1.0669, 0.6934, -0.0778, 0.5046, 0.2304, 0.2344, -0.9339, -0.0764, 0.7516, -0.6354, 0.2732, 0.0124, 0.6349, -0.0674, -0.1688, 0.3613, -0.1490, 0.6456, 0.2463, -0.2308, -0.1610, 0.5012, -0.2349, -0.1531, 0.4931, -0.4963, -0.5297, 0.1286, 0.5798, -0.0838, -3.6744, 0.0830])" CHEMBL1256391 PIRFENIDONE Cc1ccc(=O)n(-c2ccccc2)c1 "tensor([-0.0218, 0.0399, 0.2974, 0.4611, 0.0823, -0.2645, -0.4519, 0.7522, 0.3627, 0.3034, -0.9356, 0.0789, 1.1327, 0.4115, -0.5452, -0.1774, -0.4923, 0.4191, -0.0347, -0.4876, -0.8012, 1.0717, -0.3437, -0.0086, -0.1035, -0.7101, -0.2666, 1.0656, 0.4895, -0.4560, -5.3690, 0.2057])" CHEMBL1256400 XYLOMETAZOLINE HYDROCHLORIDE Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1.Cl "tensor([-0.6662, 0.0807, 0.8260, 0.7130, 0.0639, -0.0941, 0.0566, 0.4075, 0.2262, 0.2664, -0.6020, 0.0041, 0.8883, 0.0847, -0.4752, -0.1105, -0.6600, 0.4363, -0.2159, -0.4537, 0.2615, 0.9538, -0.3598, -0.1433, 0.3250, -0.5971, -0.5733, 0.3826, 0.3559, 0.1872, -3.8744, 0.2723])" CHEMBL1256696 CARBETAPENTANE CITRATE CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O "tensor([-2.4583e-02, -1.9550e-03, -6.7139e-02, 4.5254e-01, -5.9812e-02, -7.9443e-03, -2.8029e-01, 2.1301e-01, 7.3123e-02, 1.5906e-01, -1.7765e-01, 1.4147e-03, 4.5188e-01, 1.3481e-01, -1.2797e-01, 6.9434e-02, -2.1316e-01, 1.2416e-01, 1.0269e-01, -1.5882e-01, -1.3475e-01, 3.3400e-01, -9.5772e-02, 1.5371e-01, 1.2966e-01, -1.9903e-01, -2.3593e-01, 4.8997e-01, -1.3303e-01, -6.5460e-02, -2.0582e+00, 6.9606e-02])" CHEMBL1256786 FORMOTEROL COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1 "tensor([-0.1295, 0.1036, 0.2896, 0.1332, 0.1243, -0.0447, 0.0697, 0.4056, 0.1176, 0.0423, -0.4441, 0.1010, 0.6248, 0.2031, -0.3141, -0.2428, -0.3598, 0.3904, -0.2161, -0.4496, -0.4154, 0.7926, -0.1880, -0.1204, 0.0352, -0.5113, 0.0105, 0.4810, 0.1704, -0.2450, -2.9173, 0.0769])" CHEMBL1256818 DEXTROMETHORPHAN HYDROBROMIDE Br.COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3.O "tensor([-0.1591, 0.1123, 0.1070, 0.0460, 0.3847, 0.2567, 0.0560, 0.0569, -0.1456, 0.0131, -0.1100, -0.1805, 0.1217, -0.1358, -0.1293, 0.0798, -0.0826, 0.2867, 0.0439, -0.0769, -0.2689, 0.1775, 0.0041, 0.0379, -0.1373, -0.0896, 0.0764, -0.1373, -0.0295, -0.5431, -0.8150, -0.1050])" CHEMBL1256819 ANTAZOLINE HYDROCHLORIDE Cl.c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1 "tensor([ 0.0889, 0.0620, 0.0967, 0.0945, 0.1698, -0.0451, 0.0538, 0.1583, -0.0026, 0.1286, -0.1128, 0.2471, 0.1369, 0.1771, -0.0109, -0.0906, -0.1188, 0.1799, 0.1750, -0.0040, -0.3769, 0.0812, -0.1089, 0.0056, 0.0084, -0.1663, 0.0786, 0.2424, 0.1470, -0.3186, -0.7097, 0.0362])" CHEMBL1256841 NIALAMIDE O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1 "tensor([ 0.0673, 0.0401, 0.3450, -0.1394, -0.0045, -0.0203, 0.2927, 0.0563, 0.0915, 0.0161, 0.0257, -0.0383, 0.0704, 0.0844, 0.0433, 0.1437, -0.0770, -0.0828, -0.0810, 0.1070, 0.1670, 0.1552, -0.1386, -0.0531, 0.0158, 0.2286, -0.1344, -0.4021, 0.0766, 0.2551, 0.0065, -0.0666])" CHEMBL1256842 NOMIFENSINE MALEATE CN1Cc2c(N)cccc2C(c2ccccc2)C1.O=C(O)/C=C\C(=O)O "tensor([-0.1320, 0.2204, 0.4975, 0.4763, 0.0471, -0.1027, -0.0176, 0.3558, 0.3217, 0.1370, -0.4586, -0.0233, 0.5886, 0.2975, -0.2003, -0.1432, -0.4130, 0.2512, -0.0756, -0.2434, -0.0303, 0.8467, -0.4050, 0.0409, 0.0426, -0.4729, -0.1996, 0.1329, 0.3153, 0.1839, -2.8268, 0.0227])" CHEMBL1256901 BUTYLSCOPOLAMINE BROMIDE CCCC[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21.[Br-] "tensor([-0.2338, 0.3455, 0.1063, 0.0228, -0.0524, -0.0184, -0.1919, 0.4019, -0.1478, 0.3762, -0.5752, 0.3314, 0.6882, 0.2218, -0.2201, -0.0128, -0.1773, 0.1943, -0.2217, -0.6315, -0.3011, 0.4603, -0.1039, 0.2389, 0.1007, -0.5856, -0.3777, 0.4586, 0.1155, 0.0682, -2.9625, 0.2374])" CHEMBL1256958 EPINEPHRINE BITARTRATE CNC[C@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O "tensor([-0.2055, 0.0515, -0.0642, 0.5174, 0.0476, -0.3650, -0.4022, 0.5837, 0.2316, 0.1110, -0.6470, 0.1865, 0.5646, 0.1773, -0.4159, -0.2299, -0.5239, 0.3990, -0.2180, -0.3348, -0.3996, 0.6613, -0.2876, 0.0693, 0.1304, -0.2070, -0.1065, 0.6495, 0.2919, -0.0141, -3.1897, 0.1163])" CHEMBL1256987 FUSIDATE SODIUM CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)[O-].[Na+] "tensor([-0.2725, 0.0221, 0.0308, 0.3424, 0.0151, -0.2089, -0.2286, 0.0785, 0.2960, -0.1978, -0.1051, 0.1544, 0.3806, 0.1753, -0.5541, 0.2106, -0.3083, 0.0463, -0.0124, -0.4424, 0.1037, 0.3301, -0.1229, -0.1336, -0.0046, -0.1167, -0.0686, 0.2408, 0.2033, -0.1952, -1.7015, 0.1759])" CHEMBL1257 ENFLURANE FC(F)OC(F)(F)C(F)Cl "tensor([ 1.0418e-01, 3.4064e-01, -1.8421e-01, -2.3234e-01, -2.5054e-01, -3.1836e-01, -3.6262e-01, 5.7984e-04, -2.5811e-01, 6.8788e-01, -3.3040e-01, -2.8313e-02, 1.6141e-01, 1.3011e-01, 2.6036e-01, -3.4554e-02, -4.3605e-01, 1.6377e-01, -2.5805e-02, 2.7132e-01, 2.4800e-03, 6.3330e-02, 1.9325e-01, -2.3790e-01, 3.7352e-01, 6.2761e-01, -1.8220e-02, -2.5733e-01, -2.1949e-01, -2.8722e-03, -9.1180e-02, 6.4368e-02])" CHEMBL1257015 PICOTAMIDE COc1ccc(C(=O)NCc2cccnc2)cc1C(=O)NCc1cccnc1 "tensor([-0.1734, 0.0851, 0.9128, 0.3701, 0.1680, -0.1512, 0.2691, 0.3799, 0.1192, 0.1732, -0.5221, 0.0437, 0.6522, 0.1709, -0.2959, -0.1357, -0.3666, 0.1664, -0.0134, -0.2377, -0.1151, 0.7512, -0.3270, 0.0859, -0.1390, -0.4874, -0.2128, 0.0764, 0.4060, 0.0192, -2.5862, 0.0030])" CHEMBL1257040 TRIFLUOPERAZINE HYDROCHLORIDE CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl.Cl "tensor([-4.4266e-02, 5.2545e-03, 2.3163e-01, 2.3679e-01, 1.8761e-01, -2.8456e-02, -1.2278e-03, 3.6921e-01, -1.9927e-02, 1.9567e-01, -3.1648e-01, 3.5190e-04, 4.4265e-01, 1.2208e-01, -2.8544e-01, -1.2388e-01, -2.8708e-01, 2.7611e-01, 9.1353e-02, -3.8361e-01, -5.4858e-01, 5.0347e-01, -2.4075e-01, 1.0397e-01, -2.6506e-02, -3.5503e-01, 5.6097e-03, 5.1317e-01, 1.3347e-01, -6.7063e-01, -2.4287e+00, 5.8061e-02])" CHEMBL1257051 TEDIZOLID Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cn2)n1 "tensor([-0.3182, -0.0198, 0.0086, 0.0556, -0.0156, -0.0578, -0.3079, 0.3292, 0.1225, -0.0786, -0.3583, -0.0616, 0.5700, 0.1778, -0.3163, -0.1971, -0.3785, 0.2871, -0.3356, -0.2793, -0.2014, 0.6927, -0.1418, -0.0602, 0.2129, -0.3498, -0.1641, 0.5867, 0.2093, -0.1057, -2.7049, 0.1848])" CHEMBL1257073 TECOVIRIMAT O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1 "tensor([-0.2421, 0.0467, -0.0326, -0.1427, 0.1385, -0.0795, -0.0379, 0.1430, -0.2687, 0.0158, -0.2277, -0.1008, -0.0952, -0.0316, -0.1879, 0.0595, 0.0114, -0.0285, -0.0268, 0.0476, -0.0872, 0.1287, 0.0368, 0.0747, 0.1607, 0.3095, 0.0115, -0.1855, -0.0341, 0.0612, 0.0734, -0.0303])" CHEMBL1259 METOCURINE COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3 "tensor([-0.0281, 0.1031, 0.2756, 0.1899, 0.2512, 0.0406, 0.0604, 0.2385, 0.0254, 0.2240, -0.4221, 0.0939, 0.3168, 0.0702, -0.0725, -0.1350, -0.2859, 0.1712, 0.0518, -0.1933, -0.1275, 0.4262, -0.0948, -0.1159, 0.1326, -0.3350, 0.1421, 0.2386, -0.0028, -0.2606, -1.4071, 0.0194])" CHEMBL1259059 SOFOSBUVIR CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1 "tensor([-7.5471e-02, -5.1467e-04, 8.0234e-02, 1.2830e-01, -1.7359e-02, -2.0765e-01, -5.8502e-02, 2.9868e-01, 6.7074e-02, 2.0539e-01, -2.7646e-01, -5.3135e-02, 4.6926e-01, 1.7503e-01, -3.2871e-01, -2.2280e-02, -3.8232e-01, 1.7610e-01, -2.2680e-02, -1.8726e-01, -3.8921e-01, 4.0383e-01, -1.1337e-03, 1.1514e-01, -4.0606e-02, -1.9702e-01, -7.4284e-02, 5.1652e-01, 2.2465e-01, -2.8941e-01, -1.9705e+00, 2.9276e-02])" CHEMBL126 LINEZOLID CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 "tensor([-0.1456, 0.1140, 0.1048, 0.3746, 0.1521, -0.1167, -0.1641, 0.3939, 0.0575, 0.2727, -0.2612, -0.0448, 0.5981, 0.2655, -0.3991, -0.1746, -0.3915, 0.2741, 0.0568, -0.5319, -0.4608, 0.6919, -0.0921, 0.0236, 0.1605, -0.3398, -0.1705, 0.7051, 0.1300, -0.3917, -3.0622, 0.0578])" CHEMBL1261 CITRIC ACID O=C(O)CC(O)(CC(=O)O)C(=O)O "tensor([-0.1039, -0.0369, -0.1038, 0.2931, -0.0130, 0.0457, 0.0151, 0.0497, 0.1291, 0.1458, -0.2559, -0.0401, 0.0141, 0.1430, 0.1684, -0.0974, 0.0249, -0.1696, -0.0038, 0.3127, -0.1087, -0.1729, -0.0143, -0.2009, -0.0422, 0.6808, 0.1235, 0.0627, -0.2322, -0.0009, -0.0613, -0.0290])" CHEMBL12610 BENZYDAMINE CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12 "tensor([-0.1239, 0.1528, 0.5483, 0.3326, 0.0781, -0.0819, 0.0504, 0.3663, 0.2789, 0.1304, -0.3209, -0.1400, 0.7129, 0.2786, -0.2302, -0.0818, -0.3261, 0.2752, -0.0619, -0.4020, -0.2269, 0.8818, -0.3903, 0.0772, -0.0931, -0.5087, -0.2547, 0.3042, 0.2632, -0.2093, -3.2394, -0.0291])" CHEMBL1262 OXICONAZOLE Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 "tensor([-0.0252, 0.0281, -0.1321, -0.2791, -0.0496, 0.0092, -0.1209, 0.0147, -0.2814, 0.0495, -0.2135, 0.0209, 0.2256, -0.0391, 0.0069, -0.0173, -0.0266, 0.0992, 0.0026, 0.0678, 0.0491, 0.1227, 0.2142, -0.1789, 0.2581, 0.1137, 0.0235, -0.1776, -0.1698, 0.0809, 0.0675, 0.0697])" CHEMBL126224 IPRINDOLE CN(C)CCCn1c2c(c3ccccc31)CCCCCC2 "tensor([-2.5186e-01, -1.0085e-01, -3.3487e-02, 3.3243e-01, 5.5068e-02, 3.1831e-02, -4.3273e-01, 4.5364e-01, 2.7449e-01, 5.2922e-02, -4.2025e-01, -2.2819e-01, 6.5828e-01, 5.3434e-02, -3.4398e-01, -3.3719e-03, -4.1820e-01, 4.0167e-01, -2.2603e-01, -5.3234e-01, -3.1322e-01, 6.3676e-01, -3.5121e-01, 1.6830e-01, 7.5573e-02, -4.8065e-01, -4.7203e-01, 4.4944e-01, 1.1764e-01, -2.2658e-01, -3.6058e+00, 9.5503e-02])" CHEMBL1263 SALMETEROL OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O "tensor([-0.0538, -0.0259, 0.6314, 0.2789, 0.0685, -0.0028, 0.4289, -0.0220, 0.1721, 0.0752, 0.1305, -0.0442, 0.0439, -0.1266, -0.0377, 0.0787, -0.0741, -0.0042, -0.1230, -0.2955, 0.2574, 0.1003, -0.1082, -0.0430, -0.0348, -0.1088, -0.1988, -0.4110, -0.0313, 0.3059, -0.4339, 0.0244])" CHEMBL1265 ADAPALENE COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2 "tensor([-0.2369, -0.0401, 0.1441, 0.0574, 0.2002, 0.0403, -0.1606, 0.3162, -0.0251, 0.0368, -0.5338, 0.1574, 0.4384, 0.0235, -0.1639, -0.0991, -0.2278, 0.2741, -0.2330, -0.2255, -0.4436, 0.7289, -0.1786, -0.1378, 0.0562, -0.4993, 0.0827, 0.4650, 0.1380, -0.2657, -2.3040, 0.1426])" CHEMBL1266 TETRAHYDROZOLINE c1ccc2c(c1)CCCC2C1=NCCN1 "tensor([-0.4806, 0.0773, 0.3613, 0.4167, -0.0107, 0.1353, 0.2280, 0.2022, 0.0309, -0.0183, -0.1671, 0.2226, 0.5266, 0.1703, -0.2740, 0.2367, -0.1752, 0.4782, -0.2261, -0.1093, -0.1178, 0.6891, -0.3185, 0.1676, 0.3272, -0.7006, -0.4840, 0.4769, 0.4030, -0.0305, -3.0184, -0.1058])" CHEMBL1269025 EDOXABAN CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1 "tensor([-6.0516e-02, 1.1168e-01, 3.2027e-01, 3.0163e-01, 1.6463e-03, -7.3946e-02, 1.9695e-02, 3.3282e-01, 3.6632e-02, 4.2099e-02, -3.9229e-01, -4.5026e-02, 3.4565e-01, 3.1627e-02, -2.7147e-01, 2.4819e-02, -2.8338e-01, 2.6504e-01, 1.2954e-02, -2.6512e-01, -1.6697e-01, 5.2195e-01, -2.6939e-01, 8.8982e-02, -9.6359e-02, -2.1517e-01, -1.4276e-01, 2.8707e-01, 3.1369e-01, -6.4105e-02, -1.8843e+00, 1.3581e-01])" CHEMBL127 MEROPENEM C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 "tensor([-0.2135, 0.1141, -0.0256, 0.3776, 0.1999, -0.1051, -0.2077, 0.4100, 0.0432, 0.2064, -0.6009, -0.0267, 0.5895, 0.2004, -0.3716, 0.0132, -0.2532, 0.5051, -0.1945, -0.4911, -0.1128, 0.4182, -0.2547, -0.0145, -0.0983, -0.1197, -0.1276, 0.7314, 0.4815, -0.3822, -2.7374, 0.2596])" CHEMBL1271 PENTOLINIUM C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1 "tensor([-0.3253, -0.0494, -0.0555, 0.8981, 0.1041, -0.1022, -0.5004, 0.3839, 0.1547, 0.3432, -0.2247, -0.3624, 0.6790, -0.0367, -0.3770, -0.0226, -0.4792, 0.4552, -0.0633, -1.0139, -0.4875, 0.8680, -0.3577, 0.1482, 0.0659, -0.7171, -0.4154, 0.5550, 0.0637, -0.2311, -4.4961, 0.0335])" CHEMBL12713 SERTINDOLE O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1 "tensor([ 0.0798, -0.0927, 0.0649, -0.1399, 0.1473, -0.0550, 0.2471, 0.0375, -0.1842, 0.0714, 0.0571, 0.1116, 0.0233, -0.0486, -0.0152, 0.0132, -0.0033, 0.0661, -0.0100, -0.0824, -0.2396, 0.0964, 0.0233, -0.1132, -0.0163, 0.1890, 0.2097, 0.0544, -0.0927, -0.2453, 0.0834, 0.0309])" CHEMBL1272 REPAGLINIDE CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O "tensor([-2.2378e-03, 6.8710e-02, 2.4306e-01, 3.2608e-01, -1.0713e-01, -3.0627e-02, 2.1112e-02, 2.6839e-01, 3.1341e-02, 1.4870e-01, -3.6369e-01, 5.7872e-02, 4.8432e-01, 1.5241e-01, -2.4085e-01, -1.5341e-02, -1.0076e-01, 7.1958e-02, -5.0104e-02, -2.4452e-01, -1.6552e-01, 3.9544e-01, 5.3488e-02, 2.7403e-02, -4.9629e-02, -4.0422e-01, -1.0792e-01, 4.8877e-01, 2.2292e-01, -2.3001e-01, -2.2954e+00, 1.6133e-01])" CHEMBL1274 NILUTAMIDE CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O "tensor([-0.2494, 0.0177, 0.2328, 0.2759, 0.1580, -0.1384, -0.3083, 0.5032, 0.1413, 0.2283, -0.6766, -0.0811, 0.6450, 0.2756, -0.5123, -0.1214, -0.4023, 0.2075, -0.0504, -0.3707, -0.3699, 0.5810, -0.2037, 0.0395, 0.1417, -0.3064, -0.1530, 0.7576, 0.2957, -0.5255, -3.3518, 0.1197])" CHEMBL1275 PERGOLIDE MESYLATE CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O "tensor([-0.1325, 0.2380, 0.1388, 0.3146, -0.0542, 0.2006, -0.1711, 0.2740, -0.0300, 0.1702, -0.2558, -0.0245, 0.4362, -0.0403, -0.3558, 0.0937, -0.1416, 0.2969, 0.0186, -0.3844, -0.1778, 0.7915, -0.1348, 0.0865, 0.0539, -0.3554, -0.0835, 0.2186, 0.0804, 0.0192, -2.8982, 0.0942])" CHEMBL127516 BUTAMBEN CCCCOC(=O)c1ccc(N)cc1 "tensor([-0.1964, -0.0737, 0.0794, 0.3481, -0.2887, -0.0504, -0.5272, 0.5448, 0.0433, 0.1550, -0.6803, -0.0135, 1.1364, 0.4113, -0.6048, 0.2328, -0.4598, 0.3762, -0.1611, -0.5257, -0.2305, 1.2221, -0.0105, 0.2064, 0.3070, -0.7138, -0.3942, 1.1067, 0.1629, -0.0725, -5.6915, 0.3622])" CHEMBL1276308 MIFEPRISTONE CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C "tensor([-0.1585, -0.1451, 0.2477, 0.3667, 0.0897, -0.0907, -0.1604, 0.2718, 0.1641, 0.1197, -0.5050, -0.0176, 0.4880, 0.1350, -0.2103, -0.0985, -0.2293, 0.2664, -0.1411, -0.1779, -0.2122, 0.4601, -0.1312, -0.0104, 0.0577, -0.3415, -0.1304, 0.3895, 0.1935, 0.1107, -2.2013, 0.2618])" CHEMBL1278 NARATRIPTAN CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 "tensor([-0.3091, 0.0578, 0.4922, 0.4654, -0.0334, -0.0417, -0.0771, 0.3526, 0.1970, 0.1050, -0.2979, -0.0550, 0.6172, -0.0771, -0.3729, -0.0326, -0.4817, 0.4416, -0.2017, -0.4404, -0.1148, 0.8236, -0.2251, -0.0157, 0.1706, -0.5547, -0.4389, 0.4017, 0.2184, 0.0788, -3.2096, 0.1434])" CHEMBL1279 FROVATRIPTAN CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1 "tensor([-0.2548, 0.0762, 0.6590, 0.5902, -0.0323, -0.1094, -0.1151, 0.4908, 0.2614, -0.0392, -0.7285, -0.1053, 0.7905, 0.0482, -0.3961, -0.0045, -0.4530, 0.4667, -0.2457, -0.5112, -0.0773, 1.0804, -0.2322, -0.0280, -0.0076, -0.7161, -0.5221, 0.4563, 0.5508, 0.0731, -4.1360, 0.2400])" CHEMBL128 SUMATRIPTAN CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 "tensor([-0.3018, 0.0893, 0.5821, 0.5087, -0.0899, -0.0329, -0.0863, 0.4032, 0.2509, 0.0476, -0.4014, -0.0351, 0.7414, -0.0662, -0.4406, -0.0746, -0.5645, 0.5127, -0.1777, -0.4239, -0.1024, 1.0327, -0.2353, -0.0540, 0.1822, -0.6067, -0.4448, 0.4845, 0.2515, 0.0874, -3.6957, 0.1775])" CHEMBL1280 VERAPAMIL HYDROCHLORIDE COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.Cl "tensor([-0.1180, -0.0171, 0.0942, 0.1814, 0.1103, 0.1473, -0.1943, 0.2455, 0.1113, 0.1603, -0.3642, -0.0338, 0.4354, 0.1191, -0.2338, -0.1469, -0.2633, 0.2820, -0.0501, -0.2996, -0.3229, 0.3467, -0.1102, -0.0745, 0.1296, -0.3159, -0.0255, 0.4403, 0.0992, -0.2890, -2.1071, 0.1192])" CHEMBL1282 IMIQUIMOD CC(C)Cn1cnc2c(N)nc3ccccc3c21 "tensor([ 0.1804, 0.2193, 0.2008, 0.2262, -0.0131, -0.1519, -0.3064, 0.5271, 0.2650, 0.2169, -0.6628, -0.0254, 0.8845, 0.2739, -0.2909, 0.0429, -0.3464, 0.3883, -0.1150, -0.4480, -0.5459, 0.8324, -0.1421, 0.1268, -0.0777, -0.6428, -0.3976, 0.8058, 0.4073, -0.5118, -4.1979, 0.2522])" CHEMBL12856 INAMRINONE Nc1cc(-c2ccncc2)c[nH]c1=O "tensor([-0.1418, -0.0168, -0.1361, 0.2392, 0.3065, 0.0436, -0.4359, 0.4593, 0.4652, -0.3463, -0.3632, 0.1315, 0.3943, 0.1118, -0.3700, -0.1494, -0.4512, 0.3048, -0.1103, -0.0266, -0.3213, 0.5286, -0.2839, -0.0271, 0.1167, -0.2229, -0.0238, 0.1755, 0.2684, 0.1879, -3.1463, 0.4238])" CHEMBL1286 LEVETIRACETAM CC[C@@H](C(N)=O)N1CCCC1=O "tensor([-0.1961, 0.2984, -0.0142, 0.7164, -0.5736, -0.2099, -0.5842, 0.7991, 0.2417, 0.5174, -0.5471, 0.1922, 1.1338, 0.4014, -0.6509, 0.2290, -0.4639, 0.4857, -0.0862, -0.8791, -0.3696, 1.1270, -0.3756, 0.5305, 0.1433, -0.7539, -0.3093, 1.3407, 0.3441, -0.0862, -6.6630, 0.5942])" CHEMBL1289 HALOPROGIN Clc1cc(Cl)c(OCC#CI)cc1Cl "tensor([-0.1526, -0.0810, -0.2453, -0.1616, -0.1678, 0.0946, -0.0862, 0.0255, -0.3207, 0.3757, -0.3883, -0.1178, 0.2782, 0.1421, 0.2034, -0.0328, 0.1195, 0.1000, 0.0729, 0.1126, 0.1649, -0.1146, 0.1830, -0.3550, 0.1643, 0.1746, 0.1579, -0.0734, 0.0474, 0.1084, -0.0250, 0.2209])" CHEMBL1289494 TIVOZANIB COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC "tensor([ 0.0487, -0.0815, 0.4278, -0.1139, 0.2735, -0.0249, 0.0157, 0.3413, -0.0544, 0.1336, -0.5946, -0.0473, 0.4885, 0.1497, -0.3042, -0.0989, -0.3448, 0.2666, -0.0265, -0.1885, -0.5252, 0.5777, -0.0777, -0.1718, -0.0204, -0.3131, 0.2506, 0.6539, 0.2487, -0.6550, -2.2104, 0.1527])" CHEMBL1289601 LENVATINIB COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O "tensor([-0.0718, -0.0294, 0.3486, 0.0188, 0.2652, -0.0244, -0.1030, 0.3952, -0.0134, 0.1184, -0.5883, -0.0588, 0.4505, 0.1334, -0.3497, -0.0485, -0.2701, 0.2843, -0.0407, -0.2674, -0.4742, 0.5861, -0.1258, -0.0776, 0.0172, -0.3317, 0.1304, 0.5765, 0.2349, -0.5986, -2.3887, 0.0729])" CHEMBL1289926 AXITINIB CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1 "tensor([ 3.0885e-02, 2.7071e-02, 3.0341e-01, -9.4094e-02, 2.0125e-02, -7.3896e-02, -4.0312e-02, 4.2851e-01, 1.8120e-01, -3.1718e-02, -5.6523e-01, 1.4848e-02, 6.6612e-01, 2.2708e-01, -2.7394e-01, -1.7486e-01, -3.5217e-01, 1.4689e-01, -1.7449e-01, -8.1055e-02, -2.9203e-01, 6.0151e-01, -1.6830e-01, -2.1082e-03, -8.0513e-02, -4.8786e-01, -1.7495e-01, 3.9658e-01, 3.5384e-01, -3.4061e-01, -2.6096e+00, 1.6141e-01])" CHEMBL129 ZIDOVUDINE Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O "tensor([-0.1571, 0.2044, 0.1099, 0.4931, 0.0705, -0.1923, -0.5752, 0.5851, 0.1683, 0.1471, -0.4561, -0.1174, 0.7136, 0.1484, -0.4938, -0.1208, -0.3900, 0.2519, -0.0912, -0.4874, -0.4055, 0.8856, -0.1581, -0.0230, 0.2491, -0.4633, -0.4322, 0.6452, 0.2646, -0.2196, -3.8973, 0.1107])" CHEMBL1290 PENBUTOLOL CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1 "tensor([-0.0981, 0.2877, 0.1832, 0.3662, 0.0695, -0.0801, -0.2293, 0.5278, 0.1377, 0.2829, -0.4696, -0.0277, 0.6562, 0.1242, -0.3972, -0.0894, -0.3287, 0.1718, -0.0495, -0.5127, -0.6508, 0.6619, -0.0654, 0.0138, 0.0511, -0.5208, -0.3093, 0.5838, 0.2459, -0.5418, -3.5634, 0.0320])" CHEMBL1291 METIPRANOLOL CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C "tensor([-0.1133, 0.1356, 0.0459, 0.2463, 0.2547, -0.0314, -0.0819, 0.4579, 0.2058, 0.2002, -0.4176, -0.1207, 0.7441, 0.3135, -0.2787, -0.1005, -0.3849, 0.3861, -0.0948, -0.5606, -0.3001, 0.6344, -0.0808, -0.0475, 0.1313, -0.4029, -0.2382, 0.7305, 0.2386, -0.4888, -3.3632, 0.1666])" CHEMBL1292 CLOFAZIMINE CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 "tensor([ 0.1835, 0.0045, 0.4971, -0.1374, 0.1257, -0.1396, 0.0833, 0.3323, -0.0418, 0.1017, -0.5827, 0.0802, 0.5857, 0.1702, -0.2245, -0.0171, -0.1679, 0.2131, -0.0477, -0.2429, -0.5521, 0.4572, -0.0057, -0.1057, -0.1911, -0.3997, 0.2345, 0.7102, 0.2144, -0.6398, -2.1618, 0.2179])" CHEMBL1293 BETA CAROTENE CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1 "tensor([-0.0512, -0.0361, -0.1338, 0.3716, 0.1972, -0.0847, -0.3127, 0.3332, 0.2066, 0.2957, -0.7111, 0.2296, 0.2424, 0.0901, -0.1714, -0.0267, -0.2513, 0.2670, -0.0136, -0.1863, -0.2761, 0.2229, -0.3637, 0.0183, 0.1629, -0.1421, -0.0607, 0.3732, 0.1434, 0.1449, -1.7821, 0.1454])" CHEMBL1294 QUINIDINE C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 "tensor([-0.2198, 0.1387, 0.2159, 0.1532, 0.0517, -0.0291, 0.0302, 0.1322, 0.0611, -0.0770, -0.2844, 0.2890, 0.3953, 0.1775, -0.2353, -0.1642, -0.2260, 0.1515, -0.1384, -0.3252, -0.2790, 0.4717, -0.1003, -0.0311, 0.1824, -0.5968, -0.3438, 0.1746, 0.2545, 0.1051, -1.7635, -0.0492])" CHEMBL1295 BUTOCONAZOLE Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 "tensor([ 0.1628, 0.0675, -0.0328, -0.3196, -0.0547, -0.0029, 0.1724, 0.1348, -0.2588, 0.1792, -0.1703, 0.1220, 0.1511, -0.0187, 0.0606, -0.0230, -0.0078, 0.0797, 0.0713, 0.0272, -0.1612, 0.0280, 0.2232, -0.2078, 0.0640, 0.0224, 0.1092, -0.1386, -0.0298, -0.3607, 0.0562, 0.0519])" CHEMBL1296 CEFOTIAM CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1 "tensor([-0.2619, 0.1411, 0.2490, 0.3873, 0.0440, -0.0407, -0.0740, 0.2762, 0.2170, 0.1768, -0.2980, -0.1475, 0.3733, 0.1778, -0.1722, -0.0556, -0.4713, 0.3023, -0.0872, -0.2463, -0.1017, 0.4238, -0.3013, 0.1691, 0.0976, -0.1170, -0.2531, 0.3517, 0.0974, 0.0314, -2.1190, 0.0226])" CHEMBL1297 FENOPROFEN CC(C(=O)O)c1cccc(Oc2ccccc2)c1 "tensor([-0.0531, -0.0444, 0.5154, 0.1852, -0.1065, -0.1733, -0.0170, 0.5570, 0.2546, 0.1792, -0.8003, 0.1032, 1.0196, 0.4478, -0.4656, -0.1486, -0.4026, 0.3178, -0.0749, -0.3274, -0.3856, 0.9129, -0.2881, 0.0466, -0.1177, -0.6994, -0.1319, 0.8240, 0.4926, -0.3754, -4.1498, 0.2685])" CHEMBL13 METOPROLOL COCCc1ccc(OCC(O)CNC(C)C)cc1 "tensor([-0.3835, 0.1215, 0.5697, 0.5571, 0.0821, -0.0436, -0.0281, 0.4152, 0.3249, 0.1881, -0.2449, -0.0888, 0.7406, 0.2154, -0.3239, -0.1666, -0.4395, 0.5261, -0.3336, -0.7532, -0.1756, 0.8684, -0.4964, -0.0370, 0.1365, -0.6530, -0.3366, 0.4243, 0.3275, 0.0954, -3.9542, 0.0912])" CHEMBL130 CHLORAMPHENICOL O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl "tensor([-0.1059, 0.0586, 0.2819, -0.1541, 0.1358, -0.1199, 0.0614, 0.1000, 0.0113, 0.1881, -0.1532, 0.0292, 0.0276, -0.0103, -0.0348, -0.0116, 0.0894, -0.1092, -0.1684, -0.1216, 0.0489, -0.0849, -0.0587, -0.1809, 0.1342, 0.2872, 0.2320, -0.2107, 0.0095, 0.2273, 0.0176, -0.0367])" CHEMBL1301 HYDROXYSTILBAMIDINE N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2O)cc1 "tensor([-0.0870, -0.1235, 0.2943, -0.0852, 0.1150, 0.0315, -0.0244, 0.1381, -0.0296, -0.2601, -0.3159, 0.0638, 0.1055, -0.0473, -0.2231, 0.0298, -0.0607, 0.0049, -0.1307, 0.0316, 0.0009, 0.2668, -0.0174, -0.1740, 0.1069, 0.0418, 0.1825, -0.1832, 0.0533, 0.2161, -0.6191, 0.1339])" CHEMBL1303 ROTIGOTINE CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1 "tensor([-0.1043, 0.0853, 0.8779, 0.5777, -0.1861, -0.0090, 0.2351, 0.4451, 0.2908, 0.4282, -0.3255, 0.1136, 0.7472, 0.1648, -0.2750, 0.0812, -0.3886, 0.1564, 0.0176, -0.3012, 0.4105, 0.8570, -0.1906, 0.1081, 0.0744, -0.7741, -0.5196, 0.1452, 0.3262, 0.3033, -3.5854, 0.1998])" CHEMBL1305 ANTAZOLINE c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1 "tensor([-0.2394, 0.0485, 0.5269, 0.1039, 0.0376, 0.1490, 0.2992, 0.1613, -0.0174, -0.0044, -0.1039, 0.2597, 0.5092, 0.2346, -0.1259, 0.0439, -0.0811, 0.2416, 0.0569, 0.0033, -0.2891, 0.4832, -0.2432, 0.0919, 0.1031, -0.5722, -0.2609, 0.4774, 0.1981, -0.3999, -2.2234, -0.0979])" CHEMBL1306 TERCONAZOLE CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 "tensor([-3.5124e-02, 9.3546e-02, 6.3509e-02, 1.8301e-01, 2.3746e-02, -7.5081e-02, -8.5948e-02, 2.8381e-01, -3.4757e-02, 1.2250e-01, -2.0083e-01, 5.1594e-02, 5.1346e-01, 3.3145e-03, -2.5126e-01, -7.3729e-02, -2.1493e-01, 3.1504e-01, -6.4391e-02, -3.7861e-01, -3.0251e-01, 4.1100e-01, 1.4931e-04, 1.8112e-02, 1.4284e-01, -3.2846e-01, -7.9211e-02, 4.8653e-01, 2.8670e-02, -2.0253e-01, -1.9862e+00, 1.4728e-01])" CHEMBL1308 FOMEPIZOLE Cc1cn[nH]c1 "tensor([ -0.8246, 0.5036, 2.6403, 1.7392, 0.0664, -0.6667, 0.2865, 1.2330, 1.0752, 1.0965, -1.7856, 0.1019, 2.7271, 0.7454, -0.9984, -0.2111, -2.2572, 1.2105, -0.4200, -1.4457, 0.4082, 3.0699, -1.4316, -0.1292, 0.2271, -2.0185, -1.9298, 0.8206, 1.4997, 0.9165, -12.8169, 0.9175])" CHEMBL131 PREDNISOLONE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO "tensor([-0.3331, -0.0265, 0.0869, 0.4493, 0.1695, -0.2164, -0.3192, 0.3474, 0.0835, 0.0728, -0.4596, -0.0870, 0.5317, 0.1415, -0.4585, -0.1043, -0.3032, 0.2801, -0.1352, -0.3862, -0.2765, 0.6132, -0.0402, -0.0572, -0.0287, -0.2732, -0.2018, 0.4200, 0.2348, -0.0894, -2.7328, 0.1741])" CHEMBL1311 ISOSORBIDE MONONITRATE O=[N+]([O-])O[C@@H]1CO[C@@H]2[C@@H](O)CO[C@H]12 "tensor([ 0.2849, -0.2272, -0.0523, 0.2814, 0.0991, 0.0309, 0.1639, -0.2163, -0.3169, 0.0915, 0.0724, 0.1538, -0.1393, 0.0685, 0.0124, 0.0472, -0.0010, -0.1458, 0.3311, -0.0896, 0.0468, 0.0519, 0.2067, -0.4913, 0.0074, 0.3337, 0.0899, -0.2006, 0.2090, -0.6548, 0.0121, -0.0965])" CHEMBL1314 TIOPRONIN CC(S)C(=O)NCC(=O)O "tensor([-0.3943, 0.1170, 0.0317, 1.1559, -0.3393, -0.3780, -0.6263, 0.9908, 0.5380, 0.2641, -0.9712, -0.0358, 1.5875, 0.6750, -0.7973, -0.1873, -0.6439, 0.6321, -0.2197, -0.9198, -0.7232, 1.4382, -0.2406, 0.0985, 0.0232, -0.8842, -0.5572, 1.7036, 0.7525, -0.1229, -7.6044, 0.3120])" CHEMBL1314751 PROCHLORPERAZINE MALEATE CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O "tensor([ 0.0387, -0.0130, 0.1461, 0.1805, 0.1438, -0.0901, -0.0482, 0.2784, 0.0337, 0.1686, -0.2999, 0.0136, 0.2939, 0.1830, -0.2514, -0.1097, -0.3247, 0.2177, 0.1389, -0.2551, -0.4185, 0.4202, -0.2029, 0.0677, 0.0338, -0.1287, 0.0760, 0.4274, 0.0532, -0.4498, -1.7251, 0.0091])" CHEMBL1315867 TERBUTALINE SULFATE CC(C)(C)NCC(O)c1cc(O)cc(O)c1.CC(C)(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O "tensor([-3.7988e-02, -3.8435e-02, -1.8371e-01, 4.4335e-01, 9.4925e-02, -1.1565e-01, -2.3987e-01, 3.0349e-01, 2.3145e-01, 2.4277e-01, -4.5546e-01, 1.3107e-01, 3.8431e-01, 1.6115e-01, -3.2160e-01, -1.5409e-01, -2.7639e-01, 2.7630e-01, 2.5710e-02, -2.1835e-01, -3.5062e-01, 3.2323e-01, -2.3243e-01, -9.1651e-02, 6.6245e-04, -3.6795e-03, -3.7753e-03, 3.5674e-01, 1.5769e-01, 1.3307e-01, -1.9259e+00, 1.0134e-02])" CHEMBL1316 CARPROFEN CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 "tensor([-2.0311e-01, -9.8899e-02, 2.8392e-01, 2.3027e-01, -1.0859e-01, -4.6930e-02, -2.1939e-01, 4.0545e-01, 1.7861e-01, 4.8292e-02, -7.9437e-01, 5.3438e-02, 9.0566e-01, 2.1162e-01, -3.3743e-01, 3.6039e-02, -3.9680e-01, 4.1633e-01, -1.6256e-01, -3.1515e-01, -2.2146e-01, 1.1226e+00, -1.9723e-01, -3.0924e-02, 1.1037e-03, -7.3908e-01, -2.4755e-01, 7.3857e-01, 4.1761e-01, 2.0271e-01, -3.9075e+00, 3.7034e-01])" CHEMBL1318287 PENTOLINIUM TARTRATE C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1.O=C([O-])[C@H](O)[C@@H](O)C(=O)O.O=C([O-])[C@H](O)[C@@H](O)C(=O)O "tensor([-0.1206, -0.0170, 0.0042, 0.3223, 0.0365, -0.1280, -0.3138, 0.2453, 0.0290, 0.1646, -0.0813, -0.2056, 0.2913, 0.0125, -0.2238, -0.0271, -0.2996, 0.2319, -0.0465, -0.3869, -0.3052, 0.4255, -0.2591, 0.1675, 0.0774, -0.2460, -0.1595, 0.2673, -0.0734, -0.0699, -1.9611, -0.0089])" CHEMBL1319139 BROMHEXINE HYDROCHLORIDE CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1.Cl "tensor([-0.5700, -0.0387, 0.5712, 0.5725, 0.2284, 0.0126, -0.0604, 0.4229, 0.1798, 0.1919, -0.5589, -0.1438, 0.7449, 0.0742, -0.4179, -0.0962, -0.5287, 0.5330, -0.2952, -0.6659, -0.0307, 0.9605, -0.4059, 0.0280, 0.2059, -0.6072, -0.3383, 0.3608, 0.1885, 0.0885, -3.9451, 0.1325])" CHEMBL1319362 HOMATROPINE HYDROBROMIDE Br.CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(O)c1ccccc1)C2 "tensor([-1.9200e-01, 2.0114e-01, 1.7136e-01, 7.6707e-02, 1.9603e-01, 2.2901e-01, -5.8449e-02, 7.4650e-02, 4.4883e-02, -3.4302e-02, -1.1784e-01, -7.2627e-02, 4.3786e-02, 4.4987e-02, -6.5460e-02, -1.2354e-02, -1.5564e-01, 2.0737e-01, -4.8310e-03, -3.6950e-02, -6.4311e-02, 2.8451e-01, -1.7043e-01, -1.8023e-02, 5.2500e-02, 4.2125e-04, -4.2423e-02, -3.4647e-01, 1.8191e-01, -7.2280e-02, -8.9716e-01, -9.4549e-02])" CHEMBL13209 NITRAZEPAM O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1 "tensor([ 0.0353, -0.1101, -0.0553, -0.3689, 0.0421, 0.0192, -0.0928, -0.0137, -0.0355, -0.0858, -0.1783, -0.0627, 0.1122, 0.1739, -0.0519, -0.0201, 0.0521, -0.1253, -0.0494, 0.0886, 0.0165, 0.0659, -0.0727, -0.1265, 0.1423, 0.2705, 0.2009, -0.1400, -0.0737, 0.0898, 0.0153, 0.0282])" CHEMBL1321 PROCARBAZINE CNNCc1ccc(C(=O)NC(C)C)cc1 "tensor([-0.4618, 0.1513, 0.8578, 0.6491, 0.0628, -0.2733, -0.1308, 0.5860, 0.3190, 0.0053, -0.5782, -0.1081, 0.9914, 0.2027, -0.4903, -0.0540, -0.4559, 0.5361, -0.3595, -0.7711, -0.1331, 1.0602, -0.3380, 0.0387, 0.0724, -0.6683, -0.4777, 0.5271, 0.4202, 0.1136, -4.7054, 0.0827])" CHEMBL1322884 PHENOTHRIN CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C "tensor([-1.3289e-01, -1.1989e-02, 5.0807e-01, 2.3785e-01, 8.3041e-02, -7.1017e-02, 1.0669e-01, 3.6597e-01, 2.4925e-01, 3.0075e-01, -5.8742e-01, 9.5417e-02, 6.1342e-01, 3.4711e-01, -3.2958e-01, -1.8588e-01, -3.2886e-01, 2.0862e-01, -2.1158e-04, -2.4763e-01, -2.2498e-01, 5.9885e-01, -3.7629e-01, -3.7357e-02, -8.2108e-03, -4.5519e-01, -1.2375e-01, 4.7149e-01, 3.9840e-01, -1.4233e-01, -2.8186e+00, 1.4175e-01])" CHEMBL1323 DARUNAVIR CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1 "tensor([-0.0289, 0.0956, 0.3799, 0.2031, -0.0145, -0.0150, 0.0206, 0.3538, 0.0625, 0.2119, -0.1230, 0.0229, 0.4085, 0.0416, -0.2101, 0.0980, -0.2727, 0.1655, 0.0719, -0.2380, -0.1140, 0.4829, -0.2395, -0.0136, 0.0851, -0.3940, -0.1358, 0.3189, 0.1915, -0.2604, -1.8635, 0.1458])" CHEMBL1323699 PADIMATE O CCCCC(CC)COC(=O)c1ccc(N(C)C)cc1 "tensor([-1.4183e-01, 3.2288e-02, 6.6491e-04, 1.8585e-01, -1.3101e-01, -1.0966e-02, -3.8895e-01, 4.0482e-01, 6.5662e-02, 2.3375e-01, -4.3729e-01, 8.1690e-02, 6.8762e-01, 2.9350e-01, -4.4576e-01, 1.1729e-01, -2.9625e-01, 2.6873e-01, -1.9367e-01, -4.6048e-01, -2.5515e-01, 7.6169e-01, -3.9710e-02, 1.2381e-01, 3.2841e-01, -5.3660e-01, -2.9205e-01, 7.5311e-01, 1.7458e-01, -1.5269e-02, -3.9466e+00, 2.1240e-01])" CHEMBL1324 TOLCAPONE Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1 "tensor([-3.9401e-01, -1.3406e-01, 7.8977e-01, 3.9476e-01, 1.7254e-01, -1.8437e-01, 2.3574e-02, 3.6753e-01, 2.6921e-01, 2.3332e-01, -7.1333e-01, -3.6652e-03, 8.8540e-01, 2.9987e-01, -5.1214e-01, -1.2411e-01, -5.3505e-01, 4.2493e-01, -1.2866e-01, -4.9184e-01, 3.5556e-01, 9.2340e-01, -3.8918e-01, -1.8602e-01, 2.5053e-01, -6.8412e-01, -3.1245e-01, 3.5211e-01, 4.3428e-01, 2.9200e-01, -3.6946e+00, 2.9373e-01])" CHEMBL1324714 CYCLIZINE HYDROCHLORIDE CN1CCN(C(c2ccccc2)c2ccccc2)CC1.Cl "tensor([-0.1703, 0.1882, 0.4000, 0.4152, -0.0087, -0.0497, -0.0861, 0.3594, 0.3293, 0.0610, -0.3494, -0.0980, 0.7840, 0.3414, -0.1984, -0.1387, -0.3028, 0.3561, -0.0842, -0.4814, -0.2414, 0.9054, -0.5010, 0.1118, -0.0518, -0.6432, -0.3090, 0.2656, 0.2950, 0.1362, -3.5755, 0.0519])" CHEMBL132530 FORMESTANE C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@@H]1CCC2=O "tensor([-0.3670, -0.1178, 0.1138, 0.6137, 0.1671, -0.1214, -0.3504, 0.3583, 0.1841, 0.0262, -0.5353, -0.2566, 0.6232, 0.2260, -0.5294, -0.0464, -0.2917, 0.3906, -0.1103, -0.4522, -0.1541, 0.7079, -0.0782, -0.0967, -0.0733, -0.3230, -0.2673, 0.5585, 0.2153, -0.2195, -3.2669, 0.2351])" CHEMBL1328 PENTAGASTRIN CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O "tensor([-0.0975, 0.0614, 0.3242, 0.1692, 0.0016, -0.0626, 0.0799, 0.2074, 0.2198, 0.0420, -0.1877, -0.0208, 0.2447, 0.1221, -0.1408, -0.0350, -0.2265, 0.0769, -0.0712, -0.2003, -0.0171, 0.3743, -0.1888, 0.0200, 0.0371, -0.1379, -0.1969, 0.1002, 0.2533, 0.1192, -1.2679, -0.0427])" CHEMBL13280 FLUNITRAZEPAM CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21 "tensor([-0.1973, 0.0172, 0.0550, 0.0558, 0.0915, -0.0531, -0.4883, 0.3773, 0.1851, -0.0655, -0.6197, -0.1467, 0.7078, 0.3249, -0.3702, -0.2130, -0.3872, 0.2281, -0.1761, -0.3428, -0.3209, 0.7448, -0.3076, 0.0262, 0.1899, -0.4125, -0.1108, 0.4760, 0.1763, -0.0573, -3.2262, 0.1154])" CHEMBL1329455 MOLSIDOMINE CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1 "tensor([-2.6284e-02, 1.6632e-01, 3.8519e-02, 6.3326e-01, -2.6402e-01, -3.4126e-01, -6.3559e-01, 4.8258e-01, 1.1414e-02, 2.7539e-01, -1.4190e-01, 9.0498e-02, 9.6455e-01, 2.4249e-01, -4.4117e-01, 1.0758e-01, -5.2006e-01, 2.7390e-01, 2.7840e-03, -4.8132e-01, -2.5362e-01, 1.0151e+00, -6.1321e-02, 2.4560e-01, 2.5766e-01, -3.7336e-01, -3.8085e-01, 8.8913e-01, 1.3568e-01, -1.5548e-01, -4.6253e+00, 2.2653e-01])" CHEMBL1329567 XAMOTEROL FUMARATE O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1.O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1.O=C(O)/C=C/C(=O)O "tensor([ 0.0836, 0.0601, 0.0030, -0.0283, 0.1620, -0.0269, 0.1876, -0.0013, -0.1269, 0.1163, 0.2028, 0.0556, -0.0711, 0.0859, -0.0187, 0.0401, -0.0335, 0.0589, 0.1172, -0.2656, -0.2328, 0.0605, -0.0184, -0.0041, 0.1275, 0.1931, 0.1098, 0.1037, -0.1626, -0.2584, 0.1126, -0.1067])" CHEMBL1330729 CLENBUTEROL HYDROCHLORIDE CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1.Cl "tensor([-0.2143, 0.0626, -0.0774, 0.6590, 0.1202, -0.1482, -0.4758, 0.5956, 0.3251, 0.2931, -0.8503, 0.1403, 0.7780, 0.2529, -0.4244, -0.1266, -0.4160, 0.4482, -0.1026, -0.4740, -0.4328, 0.6889, -0.4530, 0.0339, 0.1329, -0.3750, -0.2449, 0.8366, 0.2936, -0.0093, -4.1710, 0.2164])" CHEMBL1330792 ACETARSONE CC(=O)Nc1cc([As](=O)(O)O)ccc1O "tensor([-1.0068e-01, -3.0538e-01, 3.1379e-01, 9.6433e-01, -3.1105e-01, -6.1936e-02, -5.3805e-01, 2.9637e-01, 3.2526e-01, -1.9280e-01, -9.6080e-01, 2.8244e-03, 1.2087e+00, -1.0576e-02, -2.2253e-01, 2.4195e-02, -5.2466e-01, 1.5949e-01, -6.5308e-01, 6.6872e-02, -8.9261e-01, 1.0511e+00, -8.2839e-01, -1.2954e-01, -3.4530e-01, -5.1363e-01, 6.5458e-02, 1.2468e+00, 3.7002e-01, -4.4450e-01, -4.8954e+00, 5.4406e-01])" CHEMBL1331216 HYOSCYAMINE CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2 "tensor([-3.3548e-01, 2.4393e-01, 2.3755e-01, 4.2639e-01, 5.6836e-02, 3.3615e-04, -3.0871e-01, 5.6179e-01, 2.0452e-01, 1.4760e-01, -5.3399e-01, -1.1391e-01, 6.1213e-01, 1.1895e-01, -2.7010e-01, -1.8398e-01, -4.1182e-01, 2.8026e-01, -2.0223e-01, -4.5448e-01, -2.6793e-01, 8.6403e-01, -3.2108e-01, 1.8094e-02, 1.9298e-01, -5.4916e-01, -3.3319e-01, 3.2136e-01, 2.9123e-01, -1.2793e-01, -3.5488e+00, 6.0746e-02])" CHEMBL1334033 PERHEXILINE MALEATE C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1.O=C(O)/C=C\C(=O)O "tensor([-0.1152, -0.0575, -0.0728, 0.2545, 0.0022, -0.0223, -0.0962, 0.2477, 0.1903, 0.0919, -0.2174, 0.1394, 0.0605, 0.0488, -0.2473, 0.0023, -0.3112, 0.3017, -0.1182, -0.4637, -0.4097, 0.2452, -0.1417, 0.0841, 0.3961, -0.4485, -0.4746, 0.2299, 0.0812, -0.0760, -1.8650, -0.0410])" CHEMBL1334078 SODIUM HYPOCHLORITE [Na+].[O-]Cl "tensor([-0.1499, 0.3043, -0.2655, -0.6204, -0.8506, -0.5611, -0.1380, 0.0055, -0.5276, 0.3747, -0.2139, 0.1457, 0.4756, 0.5107, 0.2587, 0.2465, -0.2622, 0.8030, 0.3069, 0.1962, 0.3577, 0.3209, 0.0270, -0.3096, 0.4342, 1.8887, -0.1219, -0.6844, 0.2566, -0.5574, -0.1271, -0.0025])" CHEMBL1334860 DILOXANIDE FUROATE CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1 "tensor([-1.5668e-01, 2.2407e-03, 1.8549e-01, 1.9625e-02, 1.5845e-01, -8.8142e-02, -2.5128e-01, 4.9283e-01, 1.3851e-01, 3.6861e-02, -7.0617e-01, -1.0151e-01, 7.5513e-01, 4.0687e-01, -3.3532e-01, -2.2615e-01, -5.7862e-01, 3.4677e-01, -2.0217e-01, -2.8205e-01, -4.8809e-01, 8.5262e-01, -3.5206e-01, 1.8142e-02, 7.9054e-02, -3.4267e-01, -1.9006e-02, 6.4203e-01, 1.8369e-01, -4.4174e-01, -3.5428e+00, 1.3479e-01])" CHEMBL1336 SORAFENIB CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 "tensor([-0.1440, -0.1502, 0.2906, -0.1468, 0.1698, -0.1006, -0.0732, 0.4140, -0.0217, -0.0749, -0.5408, 0.0213, 0.5250, 0.1656, -0.3827, -0.0918, -0.3446, 0.2396, -0.1367, -0.2132, -0.3371, 0.5404, -0.0693, -0.0343, 0.0707, -0.2727, 0.0228, 0.5770, 0.1593, -0.4676, -2.2359, 0.1247])" CHEMBL1337 NITISINONE O=C1CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] "tensor([-0.1548, -0.1469, -0.0961, 0.0305, 0.0407, 0.0162, -0.0441, 0.0487, -0.0412, 0.0336, -0.2852, -0.0012, -0.0130, 0.0201, -0.0700, -0.0328, 0.0770, -0.1018, -0.1160, 0.0646, -0.0151, -0.1445, -0.1126, -0.0645, 0.1184, 0.2910, 0.1603, -0.0395, -0.0038, 0.0607, 0.0462, 0.0733])" CHEMBL13376 CLOMETACIN COc1ccc2c(C(=O)c3ccc(Cl)cc3)c(C)n(CC(=O)O)c2c1 "tensor([-0.2710, -0.1115, 0.2359, 0.1921, 0.2321, -0.0041, -0.1862, 0.4806, -0.0201, -0.0360, -0.7336, -0.0528, 0.6792, 0.1943, -0.3347, -0.1022, -0.2401, 0.3263, 0.0071, -0.3425, -0.4636, 0.6127, -0.2257, 0.0263, 0.0089, -0.3597, -0.0069, 0.5853, 0.1828, -0.3550, -2.9127, 0.1141])" CHEMBL1339 VARDENAFIL HYDROCHLORIDE CCCc1nc(C)c2c(O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12.Cl "tensor([-0.2375, 0.0272, -0.0452, 0.3247, -0.0696, -0.0334, -0.2485, 0.2219, 0.0639, 0.1878, -0.2157, -0.0997, 0.4708, 0.2842, -0.2803, -0.0281, -0.1678, 0.1686, -0.0869, -0.2632, -0.0114, 0.2577, -0.1418, 0.1462, 0.1377, -0.0989, -0.1105, 0.6288, 0.0922, -0.0696, -2.1623, 0.1427])" CHEMBL134 CLONIDINE Clc1cccc(Cl)c1N=C1NCCN1 "tensor([-0.0169, -0.0638, -0.1617, -0.4124, -0.2209, -0.1366, -0.1486, -0.0581, -0.2669, 0.3804, -0.2768, -0.1587, 0.2835, 0.1960, -0.0670, -0.0251, 0.0877, 0.0897, 0.0807, 0.0440, 0.0792, 0.0185, 0.2568, -0.2179, 0.1153, 0.2904, 0.0289, -0.2007, -0.0360, 0.0815, -0.0478, -0.0594])" CHEMBL1341 METHOXYFLURANE COC(F)(F)C(Cl)Cl "tensor([-0.6514, 0.4239, 0.1400, 1.0517, 0.1579, -0.2754, -1.1749, 1.1536, 0.6846, 0.2390, -1.4014, -0.3216, 1.6728, 0.6662, -0.7485, -0.3896, -1.3716, 1.0003, -0.6465, -0.9570, -1.0346, 2.2134, -0.9279, 0.1672, 0.3551, -0.8799, -0.5263, 1.4804, 0.4958, -0.4320, -9.5517, 0.2611])" CHEMBL1342 OXYBATE O=C(O)CCCO "tensor([-0.1199, 0.0086, -0.1999, 0.0067, -0.0570, -0.0021, 0.0454, -0.0738, 0.0450, 0.2928, 0.0781, -0.3150, -0.0674, -0.0727, 0.0831, 0.2513, -0.1592, -0.0525, -0.3227, 0.0596, 0.0287, 0.0419, -0.0764, -0.0857, 0.0397, 1.1060, -0.0080, -0.3480, -0.3696, -0.2020, -0.3048, -0.0250])" CHEMBL134342 THIOCTIC ACID O=C(O)CCCC[C@@H]1CCSS1 "tensor([ 0.1512, 0.0734, -0.2524, 0.2178, -0.2188, 0.0308, 0.0227, -0.0698, 0.0225, 0.1355, 0.1146, -0.2525, -0.2047, -0.0956, 0.0154, 0.3146, -0.1461, 0.0201, 0.0914, -0.1693, 0.0688, 0.1434, -0.1615, 0.0099, -0.0085, 0.6321, -0.0724, -0.2313, -0.3158, -0.1918, -0.0902, 0.1980])" CHEMBL1345 GUANETHIDINE MONOSULFATE N=C(N)NCCN1CCCCCCC1.O=S(=O)(O)O "tensor([ 4.9095e-02, -1.1801e-01, -7.1852e-02, 3.1216e-01, 8.4040e-02, -4.3175e-02, -8.9813e-02, 5.7245e-02, 1.2941e-01, -3.6952e-04, 2.3484e-01, -1.9929e-01, -7.7956e-02, -1.0075e-01, -2.3351e-01, 1.9311e-01, -8.2771e-02, 8.5181e-02, 1.5444e-01, -4.3813e-01, -1.6668e-01, 1.0623e-01, 4.1165e-02, 5.4369e-02, 5.0124e-02, 2.7785e-01, -1.3751e-01, -8.2415e-02, -2.5140e-01, -5.5991e-02, -7.6628e-01, -1.1404e-01])" CHEMBL1346 DARIFENACIN NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1 "tensor([-0.0741, -0.0797, 0.2107, 0.1025, 0.1297, 0.1005, 0.0406, 0.1112, 0.2063, -0.2085, -0.1189, -0.0327, 0.2532, 0.1135, -0.1624, -0.0989, -0.1670, 0.1702, 0.0114, 0.0083, 0.1214, 0.3926, -0.1099, 0.0090, 0.0479, -0.2865, -0.1531, -0.1396, 0.0370, 0.1563, -1.2864, 0.1580])" CHEMBL1349 VALACYCLOVIR CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 "tensor([-0.3176, 0.1611, -0.0544, 0.5249, -0.0876, -0.1579, -0.3589, 0.4389, 0.1745, 0.1607, -0.2730, -0.1276, 0.6291, 0.2256, -0.4110, 0.0422, -0.4300, 0.3647, -0.0957, -0.5346, -0.1880, 0.5960, -0.2473, 0.2586, 0.2320, -0.1984, -0.3706, 0.7663, 0.2209, -0.2373, -3.2154, 0.1160])" CHEMBL135 ESTRADIOL C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O "tensor([-0.2350, 0.2351, 0.3899, 0.4725, -0.0374, -0.0663, -0.3026, 0.4337, 0.1637, 0.1398, -0.5752, -0.3085, 0.7071, 0.2064, -0.5154, -0.0654, -0.4992, 0.3781, -0.2896, -0.4936, -0.1995, 0.8213, -0.1897, -0.1721, -0.0733, -0.6251, -0.2353, 0.4456, 0.2583, -0.0572, -3.6613, 0.3695])" CHEMBL1350 TILUDRONIC ACID O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O "tensor([ 0.1014, -0.0895, 0.1718, -0.1270, 0.1452, -0.0968, 0.3104, 0.0720, -0.2672, 0.0949, -0.0055, -0.0133, 0.2089, 0.0335, -0.0334, 0.0061, -0.0513, 0.0153, 0.1987, 0.0988, -0.2576, 0.1670, 0.1214, -0.1902, -0.0856, 0.5169, 0.3619, -0.0067, -0.1194, -0.5870, 0.0457, -0.0130])" CHEMBL1351 CARBOPLATIN C1CC(C1)(C(=O)O)C(=O)O.[NH2-].[NH2-].[Pt+2] "tensor([-0.2506, -0.0463, 0.2965, 0.7054, -0.0318, 0.1418, -0.5297, 0.3289, 0.4216, -0.1547, -0.7420, 0.1324, 0.7209, 0.0486, -0.4477, 0.1105, -0.1576, 0.6123, 0.2535, -0.5400, -0.4674, 0.4974, -0.3295, 0.2877, 0.3673, -0.9433, -0.7147, 0.7538, 0.2059, -0.3261, -4.0582, -0.0975])" CHEMBL1353 SODIUM BICARBONATE O=C([O-])O.[Na+] "tensor([-1.5703e-01, 5.4781e-02, -1.0501e-01, -2.2821e-01, -1.7591e-01, -1.0339e-01, -8.3371e-02, -7.9119e-02, -4.2157e-02, 1.6002e-01, -2.5963e-03, -3.2402e-01, -1.8939e-01, 7.9592e-02, -8.9195e-02, 2.3422e-01, -3.9914e-02, -2.0112e-01, -4.9918e-04, 1.0124e-01, -6.3069e-03, 3.7845e-01, -7.7635e-02, -1.7021e-01, 6.3336e-03, 1.5219e+00, 3.2964e-01, -5.5658e-01, -5.4136e-02, -2.2275e-01, -4.1276e-01, -1.4151e-01])" CHEMBL1354 SODIUM ACETATE CC(=O)[O-].[Na+] "tensor([ -0.8721, 0.3054, 0.4267, 1.8608, -0.2171, -0.3731, -1.8235, 1.6072, 0.9439, 0.5740, -1.9885, -0.4851, 3.0838, 0.8325, -1.4350, -0.3600, -1.6088, 1.1077, -0.3633, -1.6728, -1.3864, 3.0275, -0.8534, 0.0289, 0.2256, -1.9567, -1.3580, 2.7194, 1.2894, -0.7165, -15.3216, 0.7454])" CHEMBL135400 ZOPICLONE CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1 "tensor([-0.1877, 0.0972, 0.2496, 0.3162, 0.1083, -0.0582, -0.0706, 0.3753, -0.0164, 0.1477, -0.4019, -0.0834, 0.5589, 0.1667, -0.2742, -0.1344, -0.4431, 0.2816, -0.0359, -0.2962, -0.3894, 0.6464, -0.3425, 0.1646, 0.0391, -0.2944, -0.1996, 0.4100, 0.2776, -0.2658, -2.7041, 0.1205])" CHEMBL1354199 METHSCOPOLAMINE BROMIDE C[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21.[Br-] "tensor([-4.2467e-01, 4.0017e-01, 1.3504e-01, -5.7440e-03, 1.7323e-01, 2.3541e-03, -2.3454e-01, 5.1228e-01, -6.1362e-02, 3.1933e-01, -7.1534e-01, 1.8798e-01, 7.2863e-01, 2.8878e-01, -2.1521e-01, -2.6751e-01, -2.9904e-01, 3.5033e-01, -3.8389e-01, -7.2361e-01, -4.9472e-01, 6.0324e-01, -3.6944e-01, 1.2820e-01, 3.5930e-02, -6.1669e-01, -2.7875e-01, 3.7770e-01, 2.5371e-01, 3.2619e-02, -3.1922e+00, 1.4139e-01])" CHEMBL1355 SODIUM CITRATE O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+] "tensor([-0.0940, -0.0847, -0.0519, 0.1561, -0.0639, 0.0478, -0.1017, -0.0185, 0.0772, 0.0224, -0.2129, -0.0798, 0.0313, -0.0258, 0.1364, -0.0602, 0.0513, -0.2053, 0.0236, 0.2145, -0.0132, -0.1337, -0.0254, -0.1859, -0.0717, 0.4029, 0.1266, -0.0669, -0.1100, -0.0869, 0.0175, 0.0128])" CHEMBL1356 SODIUM BENZOATE O=C([O-])c1ccccc1.[Na+] "tensor([-0.0018, 0.1077, -0.0775, -0.0796, 0.2325, -0.1287, -0.1970, 0.0757, -0.1140, 0.3111, -0.2073, 0.1032, -0.2137, 0.0215, 0.0910, 0.0850, -0.0661, -0.0545, -0.0668, 0.0827, -0.1122, 0.1767, -0.1576, -0.0990, 0.2503, 0.7643, 0.2055, -0.3494, -0.0222, 0.0158, -0.1398, 0.0110])" CHEMBL1357 SODIUM LACTATE CC(O)C(=O)[O-].[Na+] "tensor([ -0.5007, 0.1580, 0.0817, 1.4065, -0.5676, -0.5076, -1.0951, 1.3073, 0.6228, 0.3085, -1.5004, -0.0310, 2.2727, 0.6366, -1.1029, -0.0971, -1.1543, 1.0251, -0.3330, -1.1906, -0.8116, 2.3029, -0.5823, 0.2618, 0.0944, -1.4483, -0.7886, 2.1933, 1.1221, -0.3616, -10.8829, 0.6716])" CHEMBL1357648 AMODIAQUINE HYDROCHLORIDE CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl.Cl.O.O "tensor([-0.0510, 0.0366, 0.5457, 0.1359, -0.0044, -0.0552, -0.0113, 0.2436, 0.0225, 0.2358, -0.3694, 0.1605, 0.5667, 0.1158, -0.2517, 0.0753, -0.2041, 0.2148, -0.0058, -0.3083, -0.0887, 0.6254, -0.0481, 0.0507, -0.0325, -0.4671, -0.1195, 0.4934, 0.1566, 0.0698, -2.6431, 0.1953])" CHEMBL1358 FULVESTRANT C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O "tensor([-7.8345e-02, -1.2746e-03, 9.8933e-02, 3.9216e-01, -6.2871e-02, 5.1825e-02, -1.2867e-01, 1.5861e-01, 7.6925e-02, 8.6690e-02, -2.4244e-01, -2.3647e-01, 2.3744e-01, 3.3587e-02, -2.2257e-01, 9.6755e-02, -2.0933e-01, 1.5450e-01, -2.2483e-02, -4.3197e-01, -9.0080e-02, 3.0595e-01, -1.7648e-01, -3.0283e-02, -2.7903e-02, -3.7205e-01, -2.8530e-01, 1.9950e-01, 5.2243e-02, -8.5663e-02, -1.7245e+00, 2.7464e-01])" CHEMBL1359 ERTAPENEM C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12 "tensor([-0.1241, -0.0182, 0.1001, 0.2399, 0.2008, -0.1622, -0.1125, 0.3669, -0.0353, 0.1195, -0.5727, 0.0425, 0.5244, 0.1116, -0.3717, -0.0052, -0.1941, 0.3985, -0.1014, -0.3334, -0.1744, 0.3530, -0.1671, -0.0063, -0.1683, -0.0903, -0.0150, 0.5998, 0.3381, -0.4287, -2.1118, 0.1871])" CHEMBL1360 ATRACURIUM COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC "tensor([-0.0660, 0.0710, 0.3656, 0.2340, 0.1144, 0.0456, 0.1185, 0.0566, 0.1137, 0.1980, -0.1891, -0.0037, 0.2041, 0.0529, -0.0900, -0.0993, -0.2400, 0.1071, -0.0423, -0.2396, 0.0581, 0.2602, -0.1173, -0.1061, 0.1643, -0.2827, -0.0204, 0.1190, 0.0463, 0.0348, -0.9712, 0.0739])" CHEMBL1363 ARFORMOTEROL COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1 "tensor([-0.1502, 0.2093, 0.3307, 0.2103, 0.0152, -0.1069, 0.0324, 0.4404, 0.1093, 0.0165, -0.4886, -0.0088, 0.6414, 0.1217, -0.3679, -0.0873, -0.4115, 0.3499, -0.0828, -0.4654, -0.4409, 0.7525, -0.1898, -0.0487, -0.0882, -0.4830, 0.0884, 0.4875, 0.1326, -0.2241, -2.8593, 0.1781])" CHEMBL1364 PYRIDOXINE Cc1ncc(CO)c(CO)c1O "tensor([-0.5075, 0.4280, 1.2567, 1.1134, -0.0277, -0.2095, 0.0615, 0.7527, 0.4789, 0.5624, -0.8337, 0.0576, 1.3200, 0.0360, -0.7469, -0.2214, -1.0996, 0.7735, -0.4550, -0.5481, 0.4726, 1.5796, -0.6138, -0.2586, 0.4562, -1.0876, -0.9322, 0.4423, 0.7080, 0.1836, -6.2503, 0.4450])" CHEMBL1364144 METHYLPREDNISOLONE ACETATE CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C "tensor([-0.1963, 0.0459, -0.0195, 0.4509, 0.0430, -0.1342, -0.1436, 0.2820, 0.0435, -0.0027, -0.3940, -0.1281, 0.3990, 0.1471, -0.3226, -0.1212, -0.1720, 0.2094, -0.1101, -0.2329, -0.3256, 0.6529, -0.0235, 0.0759, -0.0232, -0.2646, -0.2661, 0.4256, 0.3159, -0.0308, -2.3608, 0.2172])" CHEMBL1364551 MINAPRINE HYDROCHLORIDE Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1.Cl.Cl "tensor([-0.1470, 0.0879, 0.5994, 0.4582, 0.0757, -0.1510, 0.0551, 0.1672, 0.2394, 0.3525, -0.2634, 0.0281, 0.6273, 0.1901, -0.2584, -0.0162, -0.3927, 0.3979, -0.0315, -0.5165, 0.0074, 0.8670, -0.4152, -0.0440, 0.1199, -0.6090, -0.4521, 0.2953, 0.3015, 0.3079, -3.0840, 0.1630])" CHEMBL136478 SODIUM NITROPRUSSIDE [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.O.O.[Na+].[Na+].[Fe+4] "tensor([ 0.1588, -0.0388, 0.0507, -0.3088, 0.1131, -0.2082, -0.5768, -0.3786, -0.1884, 0.5007, -0.2944, -0.1420, 0.0544, 0.4314, -0.2474, -0.4012, 0.0154, 0.1060, -0.4638, -0.2472, 0.2541, -0.2441, 0.6359, 0.0193, 0.3143, -0.0917, 0.0832, -0.3930, 0.1456, -0.1324, 0.3259, -0.0477])" CHEMBL1366 AURANOFIN CCP(CC)CC.CC(=O)OCC1C(C(C(C(O1)[S-])OC(=O)C)OC(=O)C)OC(=O)C.[Au+] "tensor([-0.2918, 0.0270, -0.3055, 0.1977, -0.0306, 0.3474, -0.3112, -0.0829, -0.1051, 0.5950, 0.0860, 0.1415, 0.2919, 0.1797, -0.6733, 0.1305, -0.2526, -0.0322, 0.1562, 0.1800, 0.1774, 0.4622, 0.2088, 0.3068, 0.1527, 0.4459, -0.0606, 0.2398, -0.0103, 0.1552, -2.8827, 0.0508])" CHEMBL1367605 RITODRINE HYDROCHLORIDE CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1.Cl "tensor([-0.1268, 0.0189, 0.5067, 0.5162, 0.0305, -0.2748, -0.1032, 0.4612, 0.2161, 0.2949, -0.5759, 0.1903, 0.7007, 0.2466, -0.3359, -0.0570, -0.4522, 0.3772, -0.1858, -0.4437, -0.1524, 0.8213, -0.2418, -0.0500, 0.1597, -0.5386, -0.2217, 0.4819, 0.4160, 0.3092, -3.3691, 0.2022])" CHEMBL1368 SODIUM PHOSPHATE, MONOBASIC O=P([O-])(O)O.[Na+] "tensor([-0.2114, -0.0469, -0.1413, -0.0693, -0.0757, 0.0263, -0.0262, 0.0140, -0.0518, 0.2243, 0.0418, -0.2148, 0.0909, -0.1108, 0.0182, 0.1623, 0.3021, -0.1356, 0.0474, 0.0531, 0.0583, 0.1873, -0.0545, -0.3026, -0.0323, 1.1673, 0.2574, -0.5888, -0.0793, -0.2119, -0.3074, -0.0959])" CHEMBL137 METRONIDAZOLE Cc1ncc([N+](=O)[O-])n1CCO "tensor([-0.5598, 0.2048, 0.0640, 0.8395, 0.0161, -0.2100, -0.5637, 0.7112, 0.4351, 0.3118, -0.7663, -0.2297, 1.2518, 0.5261, -0.6982, -0.2125, -0.4347, 0.4578, -0.2555, -1.0997, -0.5436, 1.0144, -0.4505, 0.1278, 0.0770, -0.6884, -0.5450, 1.3022, 0.5566, -0.3184, -6.2885, 0.2084])" CHEMBL1370 BUDESONIDE CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 "tensor([-0.0445, -0.1009, -0.0121, 0.3285, -0.0899, -0.1034, -0.1599, 0.3517, -0.1151, 0.1552, -0.3998, 0.0731, 0.3544, 0.1377, -0.2933, -0.0449, -0.1624, 0.1479, -0.0405, -0.1802, -0.2338, 0.4712, -0.0249, 0.1649, -0.0352, -0.3541, -0.3046, 0.4963, 0.2790, -0.0758, -2.4502, 0.2742])" CHEMBL1370561 AMINOPHYLLINE Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN "tensor([-1.9587e-01, 2.6139e-01, -1.0541e-01, 1.5338e-03, -4.3944e-02, -2.0526e-02, -3.8954e-01, 3.8498e-01, 3.0609e-01, -1.4563e-01, -3.0762e-01, -1.6642e-01, 2.8788e-01, 8.0595e-02, -4.4193e-01, 9.7057e-02, -3.8998e-01, 3.1789e-01, -2.2195e-01, -3.6616e-01, -3.8341e-01, 3.6611e-01, -1.5890e-01, 7.4317e-02, 1.2864e-01, -5.3045e-02, -3.7737e-01, 3.2723e-01, 4.3038e-01, 9.2480e-02, -2.4698e+00, -2.5977e-02])" CHEMBL1371 CHLORZOXAZONE O=c1[nH]c2cc(Cl)ccc2o1 "tensor([ 0.0083, -0.0585, 0.2585, -0.4389, 0.1544, -0.0247, 0.2769, 0.0551, -0.2211, 0.0619, -0.2210, -0.0295, 0.0759, 0.0687, -0.0081, 0.0560, 0.0258, -0.0944, -0.0666, 0.1135, -0.2065, 0.2120, 0.0882, -0.2520, -0.1042, 0.6557, 0.4863, 0.0048, -0.0696, -0.4452, -0.0715, 0.1034])" CHEMBL1371200 CANRENOATE POTASSIUM C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)CCC(=O)[O-].[K+] "tensor([-0.2861, -0.0576, 0.0926, 0.4490, 0.0323, -0.1498, -0.2820, 0.3312, 0.1311, -0.0300, -0.4049, -0.1135, 0.4758, 0.1425, -0.4928, -0.1192, -0.2785, 0.2797, -0.1184, -0.4008, -0.2536, 0.6317, 0.0203, -0.1169, -0.0528, -0.3120, -0.1540, 0.3918, 0.2265, -0.1002, -2.6121, 0.1802])" CHEMBL1371770 PIRIBEDIL c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1 "tensor([-0.2253, 0.0998, 0.6562, 0.3520, 0.1239, 0.0190, 0.4069, 0.0302, 0.0972, 0.2597, -0.0099, 0.1973, 0.4091, 0.2967, -0.0848, 0.0389, -0.2754, 0.3267, -0.0040, -0.1720, 0.1027, 0.4323, -0.4104, 0.1884, 0.1689, -0.4900, -0.4355, 0.2107, 0.3458, 0.3869, -2.0369, -0.0198])" CHEMBL1372 OXIGLUTATIONE N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O "tensor([-0.1992, -0.0278, -0.1650, 0.3740, 0.0405, -0.0644, 0.0312, 0.1873, 0.1984, -0.1205, 0.0348, 0.0344, 0.0947, 0.0806, -0.2732, -0.1875, 0.0457, 0.0479, 0.1205, -0.2874, -0.2548, 0.1092, 0.0603, -0.0201, -0.0489, 0.0489, 0.0558, 0.2445, 0.1546, 0.1547, -0.9663, -0.0294])" CHEMBL1372950 NICERGOLINE CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13 "tensor([ 0.1178, 0.0916, 0.0228, 0.2404, 0.0792, 0.0514, -0.2570, 0.3522, 0.0312, -0.0150, -0.4751, -0.0216, 0.4125, 0.0759, -0.1581, -0.0713, -0.2940, 0.3003, 0.1035, -0.2984, -0.2766, 0.6541, -0.1751, -0.0267, 0.0695, -0.3240, -0.2203, 0.3852, 0.1243, -0.2628, -2.3118, 0.2607])" CHEMBL1373 MODAFINIL NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1 "tensor([-0.0531, 0.2431, 0.4252, 0.2682, 0.1263, -0.0050, -0.0211, 0.0898, 0.5022, -0.3230, -0.1291, 0.0338, 0.4789, 0.1902, -0.1318, -0.0833, -0.1995, 0.0760, 0.0760, -0.1059, -0.0107, 0.5907, -0.2882, 0.0143, -0.0623, -0.3561, -0.0658, -0.1633, 0.0378, 0.2993, -2.2892, 0.1686])" CHEMBL1373254 CYCLOPENTHIAZIDE NS(=O)(=O)c1cc2c(cc1Cl)NC(CC1CCCC1)NS2(=O)=O "tensor([ 0.0724, 0.0163, 0.1361, 0.0706, 0.2580, -0.0159, 0.1119, 0.2863, 0.2201, -0.1281, -0.1739, 0.0691, 0.2002, 0.0252, -0.3409, -0.0693, -0.2757, 0.2812, -0.0642, -0.3619, -0.3987, 0.2249, 0.1181, -0.0500, -0.0674, -0.1327, 0.0822, 0.3139, 0.0174, -0.4491, -1.8245, 0.1835])" CHEMBL1374379 BENZONATATE CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1 "tensor([-0.0649, -0.0970, -0.1086, 0.5920, -0.0630, 0.0612, -0.0696, 0.1223, -0.1212, 0.2704, 0.3622, -0.0306, 0.3307, -0.0903, -0.1775, 0.1595, -0.1889, 0.2557, 0.2589, -0.4947, -0.1388, 0.3432, -0.1333, 0.2283, 0.1878, -0.2741, -0.2610, 0.4957, -0.1687, -0.2766, -1.7905, 0.0950])" CHEMBL1375743 ZIPRASIDONE HYDROCHLORIDE Cl.O.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 "tensor([ 0.1076, 0.1615, 0.3921, 0.0935, 0.0645, 0.0455, 0.2234, 0.0142, 0.0285, 0.0169, -0.0960, 0.0720, 0.1493, -0.0624, -0.0052, 0.1033, -0.2572, 0.1740, 0.1348, 0.0091, -0.0446, 0.2615, -0.0327, 0.0373, 0.0166, -0.1747, -0.1103, -0.0282, -0.0362, -0.0927, -0.4402, 0.0310])" CHEMBL1377 CHLOROGUANIDE CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1 "tensor([-0.0494, 0.0295, 0.3852, 0.2785, -0.0642, -0.3245, -0.4366, 0.6646, 0.1692, 0.0641, -0.6142, -0.0468, 0.9431, 0.2512, -0.5732, 0.1105, -0.6080, 0.3943, -0.1829, -0.4424, -0.5413, 1.0708, -0.0050, -0.0336, 0.1029, -0.4468, -0.2220, 0.9869, 0.3368, -0.4500, -4.3963, 0.1435])" CHEMBL1378 THIETHYLPERAZINE CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2 "tensor([ 0.1818, -0.0085, 0.2284, 0.2228, 0.0347, -0.0450, 0.0284, 0.3297, -0.0370, 0.3577, -0.2283, 0.0939, 0.6108, 0.2319, -0.3041, 0.0083, -0.2395, 0.2028, 0.2459, -0.3390, -0.3444, 0.5350, 0.0063, 0.1412, -0.0358, -0.4284, -0.0138, 0.7561, 0.0320, -0.7202, -2.8615, 0.1616])" CHEMBL1378024 PROTIONAMIDE CCCc1cc(C(N)=S)ccn1 "tensor([-0.5086, -0.0296, 1.0100, 0.8163, -0.2916, -0.2037, -0.0603, 0.7153, 0.1134, 0.4196, -0.9097, 0.2229, 1.4175, 0.2925, -0.7231, 0.1126, -0.6586, 0.3694, -0.2169, -0.4947, 0.2173, 1.4770, -0.1345, 0.2835, 0.1122, -0.9762, -0.6240, 0.8667, 0.4402, 0.2642, -6.6308, 0.4466])" CHEMBL1380 ABACAVIR Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 "tensor([ 0.0043, 0.4094, 0.0160, 0.2092, 0.3746, -0.0877, -0.2177, 0.1631, 0.3150, -0.1064, -0.2460, -0.0725, 0.0698, 0.1550, -0.2156, -0.1553, 0.0375, 0.3293, 0.0322, -0.4339, -0.3828, 0.2300, -0.0453, 0.0639, -0.0479, -0.0859, -0.0740, 0.0966, 0.1168, 0.0537, -2.0844, 0.1768])" CHEMBL1382 TOLTERODINE Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1 "tensor([-0.3085, 0.2642, 0.8678, 0.4822, 0.0579, -0.1291, 0.1749, 0.1952, 0.3084, 0.2579, -0.4264, -0.0784, 0.7974, 0.1859, -0.2337, -0.0655, -0.3849, 0.3368, -0.1486, -0.5432, 0.2627, 0.7675, -0.3673, -0.0049, 0.1174, -0.6190, -0.4885, 0.0551, 0.1199, 0.2680, -3.1030, 0.1300])" CHEMBL1382627 SULFADIAZINE, SILVER Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.[Ag+] "tensor([-0.0154, -0.2460, 0.1338, 0.1762, 0.3656, 0.0334, -0.1217, 0.5443, 0.1827, -0.0948, -0.2948, 0.1540, 0.1662, 0.0117, -0.4785, -0.2237, -0.4074, 0.0644, 0.0104, 0.0051, -0.5447, 0.4284, -0.3161, 0.0493, -0.0402, -0.2215, 0.1095, 0.3147, 0.4067, -0.2837, -2.3423, 0.2185])" CHEMBL13828 OXATOMIDE O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 "tensor([ 0.1742, 0.0699, 0.2679, -0.0771, -0.0133, -0.0357, 0.2743, -0.0540, 0.0664, 0.0379, 0.0747, -0.0300, 0.1019, 0.1319, 0.0560, 0.0643, 0.1218, -0.0678, 0.1316, -0.0452, -0.0197, 0.0938, -0.1108, 0.0346, -0.1493, 0.0896, 0.0159, -0.2187, -0.0265, 0.0248, 0.0473, -0.0829])" CHEMBL1384 KANAMYCIN NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O "tensor([-0.2056, 0.0738, -0.1004, 0.1962, 0.1553, 0.0330, -0.1464, 0.1223, -0.0463, -0.0568, 0.0759, 0.0409, 0.0321, -0.1983, -0.3252, 0.0961, -0.1020, -0.0124, 0.0923, -0.0544, -0.2021, 0.2562, -0.1431, -0.0674, -0.1040, -0.4139, -0.1003, 0.0138, 0.1897, -0.0602, -1.1675, 0.0903])" CHEMBL1387 NORETHYNODREL C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C "tensor([-0.2312, -0.0826, 0.0965, 0.2418, 0.1132, -0.0212, -0.0731, 0.2072, 0.0626, -0.0860, -0.1924, 0.0729, 0.1769, -0.1262, -0.0551, 0.0176, 0.0045, 0.1561, -0.0592, -0.0092, -0.1621, 0.0405, 0.0906, 0.0201, 0.0461, -0.1050, -0.0742, 0.0859, 0.0424, -0.0215, -0.6396, 0.1508])" CHEMBL1388 MONOBENZONE Oc1ccc(OCc2ccccc2)cc1 "tensor([ 0.1499, -0.1167, 0.9120, -0.0150, 0.2018, -0.0764, 0.6256, 0.1012, 0.1859, -0.0152, -0.0802, 0.1183, 0.2147, 0.0693, -0.0860, -0.0952, -0.0301, 0.0348, -0.0540, -0.0210, 0.0752, 0.2991, -0.2484, -0.2273, -0.3340, 0.0010, 0.2941, -0.2218, 0.1060, -0.0025, -0.9574, 0.1496])" CHEMBL1389 LEVONORGESTREL C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC "tensor([-0.0361, -0.0026, 0.0029, 0.2342, 0.0457, -0.0264, -0.1058, 0.1722, -0.0756, -0.1019, -0.2643, 0.0761, 0.0729, -0.1073, -0.1522, -0.0607, -0.0919, 0.1886, -0.0584, 0.0184, -0.1839, 0.1354, -0.0178, 0.0754, -0.0607, -0.1692, -0.1690, 0.0176, 0.0195, -0.0210, -0.6331, 0.1263])" CHEMBL139 DICLOFENAC O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl "tensor([ 0.1718, 0.2126, 0.5513, -0.0631, 0.0525, -0.0595, 0.4406, 0.0010, 0.1636, 0.1427, -0.2290, -0.0191, 0.1199, 0.1136, 0.0796, 0.0203, 0.0136, -0.1550, -0.0345, 0.2587, 0.1870, 0.1802, -0.0787, -0.0940, -0.2274, 0.2001, 0.1521, -0.3349, 0.1084, -0.0354, 0.0177, -0.0123])" CHEMBL1393 SPIRONOLACTONE CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21 "tensor([-0.2458, -0.0792, 0.0598, 0.5734, 0.0909, -0.1045, -0.1836, 0.2312, 0.2509, 0.0846, -0.3059, 0.0315, 0.5202, 0.2483, -0.5239, -0.1131, -0.3787, 0.0851, -0.0958, -0.4787, -0.0751, 0.2316, 0.0549, -0.2008, 0.0124, -0.2747, -0.2518, 0.4840, 0.2042, -0.3814, -2.4259, 0.1419])" CHEMBL139367 PERAMIVIR CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N "tensor([-0.0925, 0.1389, 0.0310, 0.1078, -0.1100, -0.1858, -0.3082, 0.4335, -0.0537, 0.1425, -0.3430, -0.0143, 0.4365, 0.2050, -0.5590, 0.1187, -0.2226, 0.1631, -0.1823, -0.2228, -0.3231, 0.8300, -0.0227, 0.2899, 0.0615, -0.4007, -0.4292, 0.5858, 0.3219, -0.0251, -3.3897, 0.1059])" CHEMBL1395 METHYLTESTOSTERONE C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C "tensor([-0.3637, -0.0992, 0.0722, 0.5280, 0.1472, -0.1360, -0.2890, 0.4798, 0.1816, 0.1346, -0.5000, -0.2042, 0.6371, 0.0678, -0.4546, -0.0815, -0.3372, 0.3314, -0.2041, -0.4561, -0.3691, 0.7258, -0.0156, -0.0979, -0.0632, -0.3195, -0.2572, 0.5210, 0.2985, -0.0622, -3.2938, 0.2761])" CHEMBL1396 VARENICLINE c1cnc2cc3c(cc2n1)C1CNCC3C1 "tensor([-0.2963, 0.2543, 0.4122, 0.0870, 0.2468, 0.1061, 0.0749, 0.1567, -0.0204, -0.0323, -0.2656, 0.3300, 0.5179, 0.1840, 0.0255, 0.2709, -0.1683, 0.3672, -0.2741, -0.1606, -0.2332, 0.6768, -0.1971, 0.1466, 0.3001, -0.6955, -0.5715, 0.3550, 0.3278, 0.1307, -2.8577, -0.0128])" CHEMBL1397 POSACONAZOLE CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O "tensor([ 0.2413, 0.1062, 0.0690, -0.0100, -0.0187, -0.0914, 0.0736, 0.0760, -0.0858, 0.0746, -0.1341, 0.0920, 0.3039, 0.1039, -0.2065, 0.0209, -0.1521, 0.2512, -0.0147, -0.2708, -0.2270, 0.3278, 0.0737, 0.0448, -0.0318, -0.2132, -0.0231, 0.4618, 0.0488, -0.2851, -1.4051, 0.2431])" CHEMBL1398126 AMILORIDE HYDROCHLORIDE Cl.N=C(N)NC(=O)c1nc(Cl)c(N)nc1N.O.O "tensor([ 0.1349, 0.1843, -0.0274, -0.1128, 0.0558, -0.0733, -0.2485, 0.2108, 0.1129, -0.1063, -0.3284, -0.0145, 0.0641, 0.1345, -0.3420, 0.2149, -0.2794, 0.2205, 0.1076, -0.0105, -0.2598, 0.1802, 0.0752, 0.1234, 0.1596, 0.0435, -0.2023, 0.1050, 0.2732, 0.0776, -0.8607, -0.1085])" CHEMBL139835 CYPROTERONE ACETATE CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C "tensor([-0.2750, 0.0097, 0.0719, 0.2155, 0.1327, -0.0731, -0.2233, 0.4094, 0.0859, 0.1287, -0.4797, 0.0242, 0.4634, 0.1031, -0.2369, -0.0704, -0.0927, 0.2930, -0.2551, -0.3569, -0.3075, 0.4403, -0.2484, 0.1492, 0.1081, -0.3048, -0.2311, 0.4317, 0.2267, -0.0246, -2.4804, 0.2703])" CHEMBL139877 SULFACARBAMIDE NC(=O)NS(=O)(=O)c1ccc(N)cc1 "tensor([-1.2968e-01, -4.7073e-02, 3.7593e-01, 7.5741e-02, 3.1804e-01, 7.3815e-03, -1.9897e-03, 3.7316e-01, 3.9929e-01, -3.6592e-01, -2.5496e-01, -9.3010e-04, 4.4444e-01, 1.2955e-01, -5.9921e-01, -1.3732e-01, -4.9880e-01, 3.5537e-01, 1.0044e-01, -1.3877e-01, -5.2247e-01, 6.2467e-01, 2.4714e-02, -1.5742e-01, -1.1786e-01, -7.0743e-02, 3.3563e-01, 5.0049e-01, 8.2711e-02, -6.8777e-01, -3.0967e+00, 2.6807e-01])" CHEMBL1399 ANASTROZOLE CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1 "tensor([-4.3199e-01, -8.9210e-04, 4.9867e-02, 4.0020e-01, 1.3189e-01, -1.6458e-02, -4.4344e-01, 4.5141e-01, 3.3065e-02, -9.4429e-03, -5.9079e-01, -8.8183e-03, 7.9341e-01, 4.3926e-02, -4.6131e-01, -9.0341e-02, -3.9370e-01, 3.6493e-01, -1.7789e-01, -4.0868e-01, -2.1397e-01, 6.2282e-01, -1.7101e-01, 2.4890e-02, 3.0729e-01, -2.9207e-01, -3.3490e-01, 6.5959e-01, 9.9431e-02, -1.3548e-01, -3.3572e+00, 2.3154e-01])" CHEMBL14 CARBACHOL C[N+](C)(C)CCOC(N)=O.[Cl-] "tensor([-4.7774e-01, 2.8695e-01, 4.6096e-02, 8.9442e-01, 1.4883e-01, -1.1076e-01, -8.6494e-01, 6.9748e-01, 3.3988e-01, 2.7310e-01, -7.2020e-01, -4.3928e-01, 1.1079e+00, 4.2056e-01, -6.1837e-01, -1.7509e-01, -8.1862e-01, 6.7808e-01, -1.7564e-01, -9.7008e-01, -6.6306e-01, 1.6919e+00, -6.1207e-01, 1.5727e-01, 2.7960e-01, -7.4069e-01, -3.6842e-01, 1.0066e+00, 2.7466e-01, -4.1293e-01, -6.9619e+00, 2.9330e-03])" CHEMBL1401 NITAZOXANIDE CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1 "tensor([ 1.6475e-03, 4.8553e-02, 4.3823e-01, 3.0418e-01, 6.4400e-02, -1.5407e-01, -1.9250e-01, 5.7139e-01, 8.2176e-02, 2.7022e-01, -7.2661e-01, -4.5766e-02, 7.4374e-01, 1.6480e-01, -5.3794e-01, -1.2538e-01, -3.3678e-01, 1.5612e-01, 7.8031e-03, -2.7465e-01, -6.6308e-01, 5.3041e-01, -2.1598e-01, -2.9063e-02, -9.3047e-02, -4.5267e-01, -2.9046e-02, 8.3833e-01, 5.3679e-01, -7.9547e-01, -3.4943e+00, 1.8075e-01])" CHEMBL1401367 PIPENZOLATE BROMIDE CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-] "tensor([ 0.1381, 0.1324, 0.1033, 0.1171, -0.2159, -0.1128, -0.3330, 0.3443, -0.0877, 0.1256, -0.3950, 0.1019, 0.6957, 0.4718, -0.2308, 0.2175, -0.0046, 0.3993, 0.0420, -0.3303, -0.1319, 0.6317, 0.0495, 0.1347, 0.0534, -0.5167, -0.2489, 0.5489, 0.1530, -0.0078, -2.8273, 0.1353])" CHEMBL1402684 OXYPHENISATIN ACETATE CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1 "tensor([-1.0396e-01, -8.1768e-02, 2.8795e-01, -1.4486e-02, 1.3919e-01, -3.9740e-02, -7.9915e-02, 3.6848e-01, 1.9807e-03, 3.5593e-02, -6.0110e-01, -3.1795e-02, 6.4082e-01, 2.5253e-01, -3.0629e-01, -4.9874e-02, -2.5638e-01, 1.7059e-01, -2.9500e-02, -1.6859e-01, -3.8299e-01, 5.0698e-01, -1.7058e-01, -2.0348e-02, -1.0526e-03, -3.0032e-01, 7.7830e-03, 6.2348e-01, 1.9978e-01, -5.2075e-01, -2.3923e+00, 1.5374e-01])" CHEMBL1404 RANOLAZINE COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1 "tensor([ 0.0589, 0.1526, 0.0936, 0.2817, 0.1066, -0.0171, -0.0332, 0.3439, 0.1607, 0.1392, -0.2262, -0.0287, 0.4827, 0.2251, -0.1348, -0.1539, -0.2257, 0.2286, 0.0982, -0.3214, -0.4824, 0.4927, -0.1970, 0.0079, -0.0849, -0.3596, 0.0050, 0.5332, 0.1987, -0.5024, -2.3314, 0.0434])" CHEMBL1405 ESTRONE C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O "tensor([-0.2358, 0.1845, 0.3213, 0.5047, -0.0305, -0.0544, -0.2643, 0.4215, 0.2098, 0.1528, -0.6315, -0.2037, 0.7138, 0.2093, -0.5113, -0.0827, -0.5195, 0.3573, -0.2857, -0.5185, -0.1699, 0.7967, -0.2715, -0.1731, -0.0530, -0.5651, -0.2231, 0.4966, 0.3283, -0.0447, -3.6578, 0.3984])" CHEMBL14053 TRICHLOROACETIC ACID O=C(O)C(Cl)(Cl)Cl "tensor([-0.2706, 0.0837, -0.1431, -0.0731, 0.1828, 0.0782, -0.0260, 0.0822, -0.0434, 0.2318, -0.3396, -0.1501, -0.0991, 0.1465, 0.1259, 0.2294, 0.0861, -0.0297, -0.1427, 0.2058, 0.1712, 0.0545, -0.4036, 0.0404, 0.1989, 1.2725, 0.2125, -0.2391, -0.1789, -0.1935, -0.2836, 0.1041])" CHEMBL14060 PHENOL Oc1ccccc1 "tensor([ 5.8281e-01, -1.2105e-01, 4.2533e-01, -2.3981e-01, 3.5022e-01, -1.4314e-01, 3.7499e-01, 3.8036e-01, 3.0837e-01, -3.0690e-01, -2.3717e-01, 1.4264e-01, 2.6511e-01, 4.0381e-04, -2.2915e-01, -8.4675e-02, 1.4874e-01, 1.4207e-03, 2.5128e-02, -8.1361e-03, -6.1485e-01, 3.8240e-01, -1.3199e-01, -1.9227e-01, -7.9948e-01, 3.8304e-01, 5.4721e-01, -5.7166e-02, -3.9849e-02, -8.7212e-01, -2.2777e+00, 2.0996e-01])" CHEMBL1407915 NEFOPAM HYDROCHLORIDE CN1CCOC(c2ccccc2)c2ccccc2C1.Cl "tensor([-0.1664, 0.2060, 0.4256, 0.4315, -0.0344, -0.0144, -0.1398, 0.3773, 0.3965, 0.0711, -0.4642, -0.0910, 0.8643, 0.2929, -0.1786, -0.1556, -0.3536, 0.3241, -0.1729, -0.3854, -0.2071, 0.9214, -0.5352, 0.0664, -0.0650, -0.7087, -0.2913, 0.2923, 0.3170, 0.1133, -3.7502, 0.1142])" CHEMBL1408594 ALVERINE CITRATE CCN(CCCc1ccccc1)CCCc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O "tensor([-5.6917e-02, 6.1705e-04, 2.7231e-01, 5.3031e-01, -1.2944e-01, -9.3453e-02, -6.6202e-02, 2.6323e-01, 1.7764e-01, 2.6611e-01, -2.8785e-01, 8.7707e-02, 4.3265e-01, 1.8926e-01, -1.4064e-01, -2.8302e-02, -2.6150e-01, 8.4171e-02, 1.2250e-02, -1.2445e-01, -7.4850e-02, 3.7250e-01, -4.6061e-02, 5.3710e-02, 5.3819e-02, -3.1894e-01, -2.8732e-01, 3.8322e-01, 6.9176e-02, 1.4905e-01, -2.2523e+00, 9.6627e-02])" CHEMBL1409 FLUVOXAMINE MALEATE COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1.O=C(O)/C=C\C(=O)O "tensor([-0.2567, -0.0624, -0.0754, 0.5017, 0.1010, -0.0596, -0.3224, 0.3925, 0.1817, 0.1750, -0.4471, -0.0393, 0.3908, 0.1608, -0.2154, -0.1150, -0.3434, 0.3265, -0.0983, -0.3271, -0.2585, 0.3865, -0.3832, 0.0969, 0.1268, -0.1791, -0.1662, 0.4877, 0.1590, -0.1068, -2.4240, 0.1116])" CHEMBL141 LAMIVUDINE Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1 "tensor([-0.1164, 0.1320, -0.0199, 0.4912, 0.3986, 0.0538, -0.5415, 0.4071, 0.4359, -0.2117, 0.1489, 0.0560, 0.2668, -0.0877, -0.3713, -0.0519, -0.3088, 0.2484, -0.0358, -0.3277, -0.1472, 0.5365, -0.0694, -0.1859, 0.3688, -0.1540, -0.1223, 0.2890, 0.1434, -0.1817, -2.9025, 0.2361])" CHEMBL1410 NONOXYNOL 9 CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1 "tensor([-0.1142, -0.1640, 0.0733, 0.6481, -0.1282, 0.0669, 0.0469, 0.0617, -0.0062, 0.3474, 0.3615, -0.1125, 0.2965, -0.0725, -0.1667, 0.1663, -0.2423, 0.2396, 0.1694, -0.5489, 0.0389, 0.3060, -0.1724, 0.1976, 0.1797, -0.3564, -0.3661, 0.3231, -0.1309, -0.0082, -1.7718, 0.1018])" CHEMBL1410743 PARALDEHYDE CC1OC(C)OC(C)O1 "tensor([-0.3102, 0.5011, 0.1025, 1.2563, -0.2783, -0.5799, -0.8566, 0.7825, 0.4811, 0.3142, -0.8144, -0.2797, 1.9209, 0.6186, -0.7228, -0.1533, -0.9363, 0.9632, -0.3714, -1.2146, -0.7039, 1.7336, -0.2575, 0.3410, 0.0937, -0.8515, -0.8162, 1.6839, 0.3880, -0.2581, -8.4957, 0.4005])" CHEMBL1410808 CRESOL Cc1ccc(O)cc1.Cc1cccc(O)c1.Cc1ccccc1O "tensor([-0.1663, 0.1094, 0.6657, 0.5336, 0.3313, -0.0119, -0.2078, 0.2196, 0.4614, 0.5369, -0.6610, -0.0240, 0.6415, 0.2434, -0.3837, -0.1057, -0.4659, 0.3816, -0.0515, -0.3442, -0.0808, 0.6048, -0.4869, -0.1725, -0.0046, -0.2800, -0.3118, -0.0241, 0.4338, 0.3074, -3.0456, 0.0868])" CHEMBL1411731 TALAMPICILLIN HYDROCHLORIDE CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21.Cl "tensor([-0.1239, 0.0543, 0.0833, 0.2563, 0.1347, -0.1215, -0.0828, 0.2670, 0.1584, 0.2632, -0.4853, 0.0386, 0.4819, 0.1728, -0.1854, -0.0705, -0.3231, 0.1408, -0.1620, -0.1476, -0.1982, 0.3079, -0.2184, 0.0420, 0.0638, -0.2342, -0.1424, 0.4691, 0.2848, -0.0731, -2.0316, 0.1350])" CHEMBL1411979 METHAPYRILENE CN(C)CCN(Cc1cccs1)c1ccccn1 "tensor([-0.1377, 0.0536, 0.7204, 0.4349, 0.1092, -0.0443, 0.1216, 0.5057, 0.2659, 0.2736, -0.4203, -0.0449, 0.9074, 0.2682, -0.3437, -0.2433, -0.5863, 0.3732, 0.1114, -0.4258, -0.3146, 1.0947, -0.4969, 0.1251, -0.1641, -0.7074, -0.3338, 0.3640, 0.3499, -0.3510, -4.1874, 0.0491])" CHEMBL1412 PIPERAZINE C1CNCCN1 "tensor([-0.6070, 0.1373, 0.3852, 1.2213, -0.1507, -0.2988, -0.5667, 0.7686, 0.8016, -0.5534, -0.6468, 0.0686, 1.6674, 0.4578, -0.9106, -0.2899, -0.8889, 1.3629, -0.3831, -1.2692, -0.9922, 1.3525, -0.3781, 0.2927, 0.7513, -1.7151, -1.7023, 1.5912, 0.5254, -0.7083, -9.1265, 0.0106])" CHEMBL1413 CICLOPIROX Cc1cc(C2CCCCC2)n(O)c(=O)c1 "tensor([-0.2280, 0.0187, 0.1216, 0.7001, 0.0868, -0.1996, -0.7383, 0.7018, 0.4158, 0.4010, -0.8174, -0.0664, 0.9097, 0.1721, -0.5349, -0.0154, -0.7082, 0.4093, -0.2549, -0.5846, -0.5401, 0.8392, -0.2949, 0.0102, 0.2426, -0.5592, -0.5334, 0.8966, 0.2628, -0.1598, -5.0228, 0.1753])" CHEMBL141305 CYCLOFENIL CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1 "tensor([-2.2367e-01, -1.1414e-01, 2.0399e-01, 1.5384e-01, 1.3944e-01, -2.5003e-05, -1.8856e-01, 3.5510e-01, 1.9098e-02, 9.6313e-02, -5.9825e-01, -1.0510e-01, 6.4728e-01, 1.8268e-01, -3.0143e-01, 5.3145e-03, -3.6137e-01, 2.3643e-01, -1.4798e-01, -2.8746e-01, -3.4580e-01, 5.0021e-01, -1.9259e-01, -2.2357e-02, 1.2220e-01, -3.4373e-01, -1.2171e-01, 6.3018e-01, 1.2533e-01, -3.8838e-01, -2.6952e+00, 1.9023e-01])" CHEMBL1417019 MITOXANTRONE HYDROCHLORIDE Cl.Cl.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21 "tensor([ 0.1473, -0.0485, -0.0525, -0.1011, 0.3202, -0.0351, 0.1057, -0.0380, 0.1094, 0.0274, 0.0354, -0.0629, 0.1456, 0.1709, -0.0845, 0.0238, 0.0417, 0.2460, 0.0453, -0.2546, 0.0562, 0.0961, 0.1877, -0.0280, -0.0317, -0.1284, -0.0386, 0.2092, -0.0152, -0.2724, -0.3905, -0.0474])" CHEMBL1418176 METHANDROSTENOLONE C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O "tensor([-2.8095e-01, -2.8803e-03, 6.6489e-02, 4.9145e-01, 2.4245e-01, -2.7866e-01, -4.7602e-01, 3.1537e-01, 2.9503e-01, 2.2051e-01, -4.7516e-01, -1.4548e-01, 5.9029e-01, 2.6216e-01, -5.7878e-01, 7.9321e-02, -5.1351e-01, 2.8414e-01, -1.2597e-01, -6.7150e-01, -2.5342e-01, 6.0268e-01, -2.0505e-01, -1.0493e-01, -6.2086e-02, -1.6582e-01, -2.0882e-01, 4.6435e-01, 4.1870e-01, -9.7280e-02, -3.2762e+00, 4.1367e-01])" CHEMBL1419 SIBUTRAMINE CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1 "tensor([-0.1809, -0.0208, -0.0565, 0.3313, -0.0824, -0.0934, -0.3702, 0.5247, 0.1238, 0.1010, -0.6082, 0.1261, 0.8442, 0.1786, -0.4260, -0.0412, -0.4385, 0.4499, -0.2370, -0.4524, -0.4167, 0.9053, -0.1451, -0.0195, 0.2105, -0.6582, -0.2826, 0.7341, 0.3580, 0.0498, -3.9243, 0.2863])" CHEMBL1420 PRALIDOXIME C[n+]1ccccc1C=NO "tensor([-0.3776, 0.2425, 0.1753, 0.9739, 0.3154, -0.4364, -1.0815, 0.9793, 0.3774, 0.3704, -1.0929, -0.0970, 1.2421, 0.4152, -0.7123, -0.3734, -0.9622, 0.7899, -0.2631, -0.9559, -0.9116, 1.7595, -0.5693, 0.0834, 0.2786, -0.8385, -0.3226, 1.0716, 0.5293, -0.1928, -7.6300, 0.1299])" CHEMBL1421 DASATINIB Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 "tensor([-3.0348e-02, 7.4359e-02, 5.9640e-01, 3.6470e-01, 8.3089e-02, -1.7035e-01, 1.6377e-01, 2.7551e-01, 5.7677e-02, 2.8898e-01, -3.5490e-01, 1.5985e-03, 5.1021e-01, 3.2953e-02, -3.0432e-01, -5.8408e-03, -3.9272e-01, 2.8931e-01, 1.7935e-02, -2.8181e-01, -1.0946e-01, 4.8221e-01, -2.5446e-01, -3.1793e-02, -1.2409e-03, -3.4776e-01, -1.9430e-01, 3.1685e-01, 3.5588e-01, -8.9702e-02, -2.1582e+00, 1.8879e-01])" CHEMBL1422 SITAGLIPTIN N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F "tensor([-0.3121, 0.1285, 0.2469, 0.3892, 0.2242, 0.1229, 0.0867, 0.1196, 0.2840, -0.1907, -0.1114, -0.1363, 0.1740, 0.0975, -0.1810, -0.1134, -0.1634, 0.1260, -0.0575, -0.1479, 0.2513, 0.3492, -0.0779, -0.0840, 0.1070, -0.0774, -0.1474, 0.0690, 0.1521, 0.1078, -1.4682, 0.2286])" CHEMBL1423 PIMOZIDE O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 "tensor([ 0.0240, -0.0352, 0.2916, -0.1799, 0.0319, 0.0416, 0.3022, -0.0107, -0.0440, 0.0325, -0.0009, 0.0419, 0.0362, 0.0358, 0.0166, 0.0600, 0.0489, -0.0243, -0.0283, -0.0722, -0.0312, 0.1100, -0.0612, -0.1131, 0.0056, 0.0254, 0.1021, -0.1609, 0.0057, 0.0804, 0.0698, 0.0209])" CHEMBL142438 NITROGEN N#N "tensor([-0.4097, 0.1368, -0.5125, -0.4398, -0.2651, 0.1961, 0.3784, 0.0148, -0.3885, 1.1053, 0.0630, -0.3910, 0.0700, 0.1320, 0.3278, 0.3077, 0.7051, -0.1780, -0.1580, 0.3051, 0.0680, 0.3735, -0.1375, -0.6855, 0.0052, 2.8720, 0.6119, -1.1906, -0.0550, -0.3135, -1.2999, 0.1498])" CHEMBL1425 MERCAPTOPURINE Sc1ncnc2nc[nH]c12 "tensor([ 0.5553, 0.0024, 0.1078, 0.0110, 0.2865, 0.1210, 0.2389, 0.4136, 0.0419, 0.0663, -0.2862, 0.0815, -0.2050, -0.4602, 0.0259, 0.1085, -0.1039, -0.1103, 0.1025, 0.2607, -0.8414, 0.1451, -0.3655, -0.2298, -0.5619, 0.4827, 0.2765, -0.2929, 0.4317, -0.3269, -1.5737, 0.4961])" CHEMBL142703 VILDAGLIPTIN N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2 "tensor([ 0.0825, 0.1478, -0.1805, 0.0407, 0.0212, 0.0008, -0.0089, -0.0312, 0.0271, 0.1976, -0.0049, 0.0217, -0.2112, 0.0805, 0.1414, -0.0248, -0.1939, 0.0359, -0.1950, 0.0552, -0.1736, 0.0306, 0.0383, -0.0734, 0.2407, 0.3133, -0.1124, -0.1032, -0.2700, 0.0015, 0.0116, -0.0566])" CHEMBL1428 NIMODIPINE COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1 "tensor([-0.2781, 0.0673, 0.2164, 0.3435, 0.1578, -0.0408, -0.3312, 0.2769, 0.2272, 0.0828, -0.4894, -0.1564, 0.4953, 0.2073, -0.2499, -0.0419, -0.2783, 0.2731, -0.0895, -0.3936, -0.0548, 0.4133, -0.4568, 0.1477, 0.1555, -0.1554, -0.1540, 0.4333, 0.0687, -0.1251, -2.4301, 0.0589])" CHEMBL1429 DESMOPRESSIN N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O "tensor([ 0.1141, -0.1218, 0.2530, 0.1500, -0.0284, -0.0586, 0.1729, 0.0131, 0.0841, -0.0154, 0.0647, -0.0330, -0.0814, 0.1660, -0.0514, -0.0313, 0.0546, 0.0059, 0.1292, -0.2197, 0.0094, 0.0368, 0.0145, -0.0559, -0.0166, 0.0651, -0.0338, -0.0339, 0.1692, 0.1739, -0.0574, -0.0203])" CHEMBL1430 PENICILLAMINE CC(C)(S)[C@@H](N)C(=O)O "tensor([-0.4017, 0.0382, 0.2421, 0.8963, -0.0896, -0.2521, -1.0130, 0.9309, 0.5207, 0.6001, -0.9914, -0.2279, 1.5247, 0.7513, -0.7348, -0.3731, -0.9985, 0.8020, -0.3481, -0.9156, -1.0455, 1.4701, -0.4844, 0.1625, 0.2863, -0.9672, -0.6808, 1.4724, 0.6464, -0.2383, -8.5694, 0.3811])" CHEMBL1431 METFORMIN CN(C)C(=N)NC(=N)N "tensor([-0.5306, 0.2704, 0.2742, 0.8652, 0.0490, -0.2898, -1.1746, 1.0853, 0.6243, 0.1029, -1.0899, -0.4789, 1.3424, 0.5927, -0.9679, -0.1398, -1.1603, 0.8488, -0.3040, -0.9523, -0.9027, 2.0718, -0.6065, 0.1135, 0.2804, -0.6053, -0.4634, 1.2838, 0.5331, -0.4786, -8.5197, -0.0598])" CHEMBL1433 DOXYCYCLINE C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21 "tensor([-0.2877, -0.0257, 0.2381, 0.3481, 0.1716, -0.1994, -0.3850, 0.2681, 0.0118, 0.0674, -0.5753, 0.1111, 0.6055, 0.2344, -0.3595, 0.0248, -0.2641, 0.2260, -0.0584, -0.2448, 0.0073, 0.3278, -0.3680, 0.0817, 0.0358, -0.3079, -0.0988, 0.3420, 0.1183, -0.0644, -2.2017, 0.0661])" CHEMBL1434 MINOCYCLINE CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O "tensor([-0.2900, 0.0822, 0.0738, 0.2366, 0.2025, -0.0576, -0.1672, 0.4639, -0.0573, 0.1344, -0.5192, 0.0883, 0.3919, 0.0030, -0.3197, -0.1138, -0.2150, 0.2313, -0.0159, -0.3444, -0.3845, 0.5062, -0.1919, 0.1715, 0.1293, -0.2036, 0.0319, 0.3625, 0.2379, -0.3064, -2.1603, 0.0379])" CHEMBL1434513 NOREPINEPHRINE BITARTRATE NC[C@H](O)c1ccc(O)c(O)c1.O.O=C(O)C(O)C(O)C(=O)O "tensor([-0.2203, 0.0609, -0.1554, 0.3984, 0.1837, -0.1394, -0.2942, 0.2926, 0.3605, -0.1538, -0.3449, 0.2583, 0.1240, -0.0382, -0.3567, -0.1370, -0.3183, 0.2798, 0.0244, -0.1092, -0.2770, 0.3183, -0.1812, 0.0128, 0.0625, 0.0418, 0.1147, 0.1919, 0.0752, 0.1717, -1.8198, 0.1469])" CHEMBL1435 CEFAZOLIN Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1 "tensor([-0.2068, 0.2206, 0.4943, 0.5288, 0.0262, -0.2357, -0.0296, 0.2591, 0.2755, 0.3192, -0.3952, -0.0719, 0.5524, 0.2320, -0.2260, -0.0682, -0.5659, 0.3322, -0.1235, -0.2519, 0.0357, 0.4402, -0.3554, 0.0934, 0.1592, -0.1748, -0.3851, 0.3667, 0.2291, 0.1787, -2.4957, 0.1494])" CHEMBL1436 CEFUROXIME CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1 "tensor([-0.1715, 0.0726, -0.0094, 0.2804, 0.1701, -0.0988, -0.4174, 0.3766, 0.1548, 0.0292, -0.4715, -0.0858, 0.5892, 0.2443, -0.2164, -0.0470, -0.3957, 0.2535, -0.0445, -0.3036, -0.2307, 0.5463, -0.3710, 0.1758, 0.1859, -0.0827, -0.1261, 0.4828, 0.0419, -0.1586, -2.4980, 0.0244])" CHEMBL1437 NOREPINEPHRINE NC[C@H](O)c1ccc(O)c(O)c1 "tensor([-0.6312, 0.1784, 0.2352, 0.3777, 0.3167, 0.1143, -0.0226, 0.2397, 0.6126, -0.3914, -0.2932, 0.0816, 0.5366, 0.0741, -0.5121, -0.2972, -0.3356, 0.3021, -0.1130, -0.3327, -0.0963, 0.8428, -0.1196, -0.1658, -0.0101, -0.5189, 0.0898, 0.0996, 0.2675, 0.4462, -3.6699, 0.3788])" CHEMBL14370 REBOXETINE CCOc1ccccc1OC(c1ccccc1)C1CNCCO1 "tensor([ 1.6399e-01, 2.4486e-01, 3.8540e-01, 1.9595e-01, -8.5259e-02, -1.7330e-01, -7.6319e-02, 3.4879e-01, 1.5308e-01, 2.2525e-01, -4.1092e-01, 1.3089e-01, 7.3774e-01, 3.6947e-01, -2.7052e-01, 3.0537e-02, -1.2318e-01, 1.5666e-01, -2.0330e-03, -3.7503e-01, -2.8340e-01, 6.1520e-01, -5.3712e-02, 2.0025e-01, -6.8672e-02, -5.0417e-01, -1.9821e-01, 5.9109e-01, 2.0074e-01, -2.8454e-01, -3.4193e+00, 1.4624e-01])" CHEMBL14376 ILOPERIDONE COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 "tensor([-0.1814, 0.0230, 0.2340, 0.2089, 0.0985, 0.0451, -0.0211, 0.2881, 0.0221, 0.1166, -0.4291, -0.0314, 0.4589, 0.0866, -0.1793, -0.0812, -0.3215, 0.2622, -0.1185, -0.3628, -0.3785, 0.5450, -0.2633, 0.0038, 0.0361, -0.4104, -0.0668, 0.3988, 0.1924, -0.1821, -2.3308, 0.1805])" CHEMBL1439 TAZOBACTAM SODIUM C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+] "tensor([-0.2032, 0.1661, 0.0433, 0.5003, 0.1562, -0.2669, -0.5686, 0.4177, 0.2351, 0.3266, -0.4754, -0.1233, 0.8069, 0.1174, -0.3902, -0.1499, -0.6561, 0.3550, -0.1924, -0.4509, -0.4141, 0.6565, -0.1641, -0.0522, 0.1254, -0.1737, -0.1685, 0.6669, 0.1358, -0.0893, -3.4962, 0.1422])" CHEMBL1439973 CHLOROBUTANOL CC(C)(O)C(Cl)(Cl)Cl "tensor([-0.6248, 0.1969, 0.2248, 1.2522, 0.1734, -0.1192, -1.1726, 1.1430, 0.6080, 0.5459, -1.5139, -0.2505, 1.8526, 0.5440, -0.8301, -0.1382, -0.9363, 0.7692, -0.2547, -0.9898, -0.7557, 1.6494, -0.7505, 0.1058, 0.2957, -0.9822, -0.8475, 1.7713, 0.6667, -0.4311, -9.6256, 0.5307])" CHEMBL1440 TETRACYCLINE CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 "tensor([-0.2279, 0.0803, 0.0081, 0.3796, 0.2184, -0.1070, -0.2696, 0.3183, 0.1481, -0.0491, -0.4877, -0.0143, 0.5197, 0.1122, -0.0756, 0.0349, -0.2049, 0.2378, -0.2250, -0.3085, -0.2486, 0.4123, -0.1828, 0.1566, 0.1240, -0.1286, -0.0216, 0.3318, 0.2693, -0.2266, -2.2406, 0.0882])" CHEMBL1441 ETHIONAMIDE CCc1cc(C(N)=S)ccn1 "tensor([-0.5448, 0.0235, 1.1185, 0.8690, -0.2986, -0.2404, -0.0821, 0.7905, 0.1140, 0.4399, -1.0078, 0.2885, 1.5692, 0.3572, -0.7788, 0.0825, -0.7074, 0.3990, -0.2255, -0.4840, 0.2384, 1.6510, -0.1550, 0.2888, 0.1244, -1.0448, -0.6247, 0.9633, 0.5059, 0.3027, -7.2376, 0.4849])" CHEMBL1441059 ALBUTEROL SULFATE CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.O=S(=O)(O)O "tensor([-0.0453, 0.0411, -0.1499, 0.4186, 0.1424, -0.0984, -0.2663, 0.2658, 0.2073, 0.2406, -0.4125, 0.1080, 0.3860, 0.0976, -0.2550, -0.1111, -0.2786, 0.2779, -0.0265, -0.2196, -0.3080, 0.2659, -0.2130, -0.0607, 0.0114, -0.0062, -0.0620, 0.3437, 0.0896, 0.0836, -1.8176, 0.0132])" CHEMBL1442422 DIBENZEPIN CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21 "tensor([-0.0517, 0.0906, 0.1316, 0.1099, 0.0791, -0.0121, -0.2842, 0.4130, 0.2260, 0.1010, -0.5139, -0.1413, 0.6761, 0.3579, -0.3569, -0.2012, -0.3238, 0.2721, -0.0072, -0.3392, -0.4925, 0.7401, -0.3519, 0.1222, -0.0201, -0.4508, -0.1291, 0.5528, 0.2845, -0.4781, -3.3971, 0.0535])" CHEMBL1443 NAFCILLIN CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 "tensor([-0.0568, -0.1282, 0.1746, 0.0447, -0.0249, -0.0756, -0.1161, 0.3692, -0.0139, 0.2558, -0.3631, 0.2196, 0.5235, 0.2690, -0.2780, -0.0116, -0.0962, 0.1193, 0.0080, -0.2923, -0.3383, 0.4371, -0.0692, 0.1693, 0.0663, -0.3279, 0.0297, 0.6745, 0.3907, -0.3834, -2.6502, 0.1738])" CHEMBL1444 LETROZOLE N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1 "tensor([-0.1540, -0.0355, 0.1515, -0.1684, 0.0405, -0.0137, 0.1304, 0.0193, -0.2221, -0.1080, -0.1095, 0.0448, 0.1855, -0.0083, -0.0165, 0.0197, -0.0279, 0.0214, -0.1560, 0.0929, 0.0844, 0.1861, 0.0189, -0.1356, 0.1803, 0.2131, 0.0986, -0.2261, -0.0397, 0.1942, 0.0731, 0.0790])" CHEMBL1445 FLUOXYMESTERONE C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C "tensor([-3.0418e-01, -8.7001e-02, 9.1386e-02, 5.4126e-01, 1.3148e-01, -2.6020e-01, -3.3571e-01, 3.4023e-01, 1.7929e-01, 5.4454e-02, -2.5735e-01, -1.6675e-01, 5.8229e-01, 2.4912e-01, -7.4426e-01, -7.2995e-02, -4.4556e-01, 2.0393e-01, -1.5072e-01, -4.3811e-01, -1.5232e-01, 6.2163e-01, 5.2411e-02, -1.4248e-01, 2.0341e-03, -3.3262e-01, -1.8411e-01, 3.7070e-01, 2.3950e-01, -1.2955e-01, -2.9792e+00, 1.1891e-02])" CHEMBL1446 KANAMYCIN SULFATE NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.O=S(=O)(O)O "tensor([-0.1893, 0.0571, -0.0989, 0.1822, 0.1006, 0.0128, -0.1343, 0.1104, -0.0199, -0.0567, 0.0637, 0.0116, 0.0566, -0.1944, -0.3154, 0.0955, -0.1102, 0.0065, 0.1129, -0.0265, -0.1843, 0.2312, -0.0911, -0.0611, -0.1037, -0.3052, -0.0860, 0.0270, 0.1395, -0.0486, -0.9805, 0.0429])" CHEMBL1446650 MEBEVERINE HYDROCHLORIDE CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1.Cl "tensor([-5.9503e-02, 1.0917e-02, -6.7404e-02, 2.6674e-01, 5.2772e-03, -3.4162e-02, -2.7412e-01, 2.3461e-01, 6.4730e-02, 2.4079e-01, -2.9449e-01, 4.9026e-02, 4.2017e-01, 2.5837e-01, -2.6593e-01, 4.9963e-04, -1.7992e-01, 1.9998e-01, 6.7500e-03, -3.4765e-01, -1.2697e-01, 4.0717e-01, -2.0870e-02, 1.1961e-01, 2.5230e-01, -2.6197e-01, -2.0522e-01, 5.4156e-01, 1.9804e-02, 2.3666e-02, -2.4031e+00, 1.2972e-01])" CHEMBL144673 HEXETIDINE CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1 "tensor([-0.1418, 0.0712, -0.1299, 0.5156, -0.1144, 0.0788, -0.2543, 0.3542, 0.1034, 0.3927, -0.0542, 0.1014, 0.4700, 0.0580, -0.2736, 0.0968, -0.1946, 0.2494, -0.0640, -0.5300, -0.3193, 0.4700, -0.0898, 0.1492, 0.1917, -0.5309, -0.4157, 0.5697, 0.0591, -0.0614, -3.3125, 0.1002])" CHEMBL1446813 BETAHISTINE HYDROCHLORIDE CNCCc1ccccn1.Cl.Cl "tensor([-0.3997, 0.2281, 0.9541, 0.6696, -0.0561, -0.3028, -0.1545, 0.7154, 0.6490, 0.1936, -0.7881, -0.0495, 1.3192, 0.3592, -0.5309, -0.2658, -0.7242, 0.5376, -0.5115, -0.7464, -0.2029, 1.3663, -0.5724, 0.1427, -0.0517, -1.0520, -0.8546, 0.5997, 0.6743, 0.1376, -6.3639, 0.1916])" CHEMBL1447 LINCOMYCIN CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 "tensor([-0.0382, 0.2408, 0.0121, 0.3179, -0.2045, -0.1418, -0.3556, 0.4780, -0.0607, 0.3104, -0.2330, -0.0534, 0.4276, 0.0228, -0.4118, 0.2794, -0.0852, 0.1427, 0.1848, -0.3887, -0.2995, 0.5568, -0.1465, 0.2496, -0.0068, -0.4802, -0.1277, 0.5335, 0.1369, 0.0281, -2.7964, 0.2924])" CHEMBL1447476 BITHIONOLATE SODIUM [Na+].[Na+].[O-]c1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1[O-] "tensor([ 0.1010, -0.2123, 0.3515, -0.4432, 0.2489, -0.0709, 0.3918, 0.1422, -0.4230, 0.0674, -0.2726, 0.1072, 0.2872, -0.0015, -0.0890, -0.0640, -0.1494, 0.1077, 0.1014, 0.1004, -0.1045, 0.1038, 0.2694, -0.3223, -0.0371, 0.1469, 0.5116, 0.1450, 0.0605, -0.8765, 0.2115, 0.1534])" CHEMBL1447815 INDIUM CHLORIDE Cl[In](Cl)Cl "tensor([-1.1206e-01, 3.8266e-01, -5.1135e-01, -7.1065e-01, -9.6760e-01, -1.5547e-01, -3.7466e-01, 5.8634e-04, -8.8519e-01, 1.7176e+00, -7.4576e-01, -2.7490e-01, 5.8648e-01, 3.0595e-01, 6.2332e-01, 1.7660e-01, 1.1009e-01, 3.6764e-01, 4.3904e-01, 2.1794e-01, 2.3655e-01, -6.8857e-02, 4.8113e-01, -7.0216e-01, 3.9682e-01, 9.7644e-01, -2.9099e-02, -7.6233e-01, 2.6188e-02, -1.5883e-01, -5.9496e-01, 1.5997e-01])" CHEMBL1448 NICLOSAMIDE O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O "tensor([-0.0150, -0.1080, 0.1869, -0.3676, 0.1183, -0.0006, 0.0446, 0.0173, -0.1471, -0.0304, -0.2829, -0.0308, 0.0648, 0.0687, -0.1107, -0.0281, 0.1188, -0.1213, -0.0941, 0.0149, -0.0974, 0.0140, 0.0435, -0.2323, 0.0299, 0.2708, 0.4154, 0.0236, 0.0590, -0.1526, 0.0484, 0.1137])" CHEMBL1448187 FLUPHENAZINE HYDROCHLORIDE Cl.Cl.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 "tensor([ 0.1111, 0.0036, 0.2153, 0.0603, 0.2218, -0.0299, 0.1502, 0.0871, -0.1567, 0.0992, 0.0332, 0.0947, 0.1256, 0.0395, -0.1068, 0.0178, -0.0729, 0.1113, 0.2493, -0.1633, -0.3361, 0.0377, -0.0135, 0.0949, 0.0175, -0.0954, 0.0770, 0.2021, 0.0145, -0.5786, -0.4123, -0.0016])" CHEMBL1449 TICARCILLIN CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O "tensor([-0.1717, -0.0563, 0.1289, 0.3639, 0.1404, -0.0979, -0.0317, 0.3931, 0.2003, 0.3732, -0.6511, 0.0483, 0.6832, 0.1585, -0.3041, -0.0953, -0.4300, 0.1662, -0.1281, -0.2421, -0.2974, 0.4154, -0.2303, 0.0398, -0.0166, -0.4160, -0.2091, 0.6428, 0.4628, -0.0560, -2.9181, 0.1964])" CHEMBL1449676 ORNIDAZOLE Cc1ncc([N+](=O)[O-])n1CC(O)CCl "tensor([-0.4758, 0.2642, -0.0382, 0.6753, -0.0112, -0.1592, -0.3955, 0.6637, 0.4072, 0.2942, -0.6605, -0.0206, 0.9949, 0.5074, -0.5706, -0.3023, -0.3720, 0.3640, -0.2861, -0.9185, -0.6100, 0.8986, -0.3736, 0.0159, 0.1335, -0.6544, -0.4293, 1.1260, 0.5209, -0.1751, -5.3571, 0.1645])" CHEMBL1450 ATOVAQUONE O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 "tensor([ 0.0134, 0.0459, 0.0612, -0.1914, 0.1615, 0.1134, 0.4228, 0.1244, -0.0443, 0.1185, -0.1645, -0.0034, 0.0748, 0.0052, 0.0604, -0.0285, 0.0854, -0.0462, -0.0154, 0.0980, 0.1093, 0.1892, 0.1158, -0.1190, -0.0680, -0.0279, 0.1379, -0.2232, -0.0095, -0.2316, 0.0614, 0.0120])" CHEMBL1451 TRIAMCINOLONE C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO "tensor([-0.2898, 0.0190, 0.1545, 0.3346, 0.1084, -0.3738, -0.4327, 0.2918, 0.1259, 0.0382, -0.1449, 0.0950, 0.5150, 0.2740, -0.6521, -0.0680, -0.4796, 0.1087, -0.1700, -0.5180, -0.1967, 0.4530, -0.0476, -0.0886, 0.0770, -0.2467, -0.1168, 0.2651, 0.2192, -0.1235, -2.5193, 0.0445])" CHEMBL1451116 IODOFORM IC(I)I "tensor([ 0.0242, 0.5456, -0.3155, -0.3612, -0.5670, -0.3886, -0.2584, -0.1108, -0.5152, 1.1820, -0.3013, -0.1641, 0.3913, 0.2026, 0.3879, -0.0572, -0.1377, 0.3595, 0.1327, 0.0165, 0.0842, -0.0923, 0.4191, -0.3742, 0.2612, 0.8978, -0.0073, -0.4024, -0.1852, -0.0342, -0.3265, 0.0777])" CHEMBL1452696 FEPRAZONE CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O "tensor([ 0.0268, 0.0755, 0.2487, 0.0206, 0.0756, -0.0487, 0.0056, 0.4943, 0.1792, 0.2278, -0.6617, 0.0779, 0.6638, 0.3572, -0.2822, -0.1333, -0.2811, 0.2031, 0.0225, -0.2271, -0.6018, 0.5840, -0.2847, 0.0156, -0.1102, -0.4494, -0.0804, 0.6639, 0.3252, -0.7277, -3.0680, 0.1313])" CHEMBL1453317 DIETHYLTOLUAMIDE CCN(CC)C(=O)c1cccc(C)c1 "tensor([-0.2409, 0.0277, 0.0608, 0.3247, -0.2203, -0.0928, -0.5731, 0.5581, 0.0294, 0.1582, -0.6003, 0.0372, 1.2602, 0.4222, -0.6099, 0.0978, -0.4396, 0.3578, -0.0896, -0.4020, -0.1823, 1.2633, -0.0467, 0.2657, 0.2591, -0.6470, -0.3884, 1.0714, 0.2111, -0.0620, -5.6783, 0.3347])" CHEMBL1454 LEVAMISOLE c1ccc([C@H]2CN3CCSC3=N2)cc1 "tensor([-0.5481, 0.2130, 0.5560, 0.3772, 0.0553, 0.1173, 0.0675, 0.1421, -0.0472, 0.0055, -0.0472, 0.2730, 0.6207, 0.1545, -0.2719, 0.2054, -0.2776, 0.3558, -0.0611, -0.1916, -0.2067, 0.8130, -0.2901, 0.2404, 0.5474, -0.6795, -0.5213, 0.5233, 0.1047, -0.0612, -3.2612, -0.1899])" CHEMBL1455 ALTRETAMINE CN(C)c1nc(N(C)C)nc(N(C)C)n1 "tensor([ 0.0288, 0.3854, 0.2408, 0.3920, 0.1782, -0.1323, -0.4430, 0.6298, 0.2595, 0.4902, -0.9822, -0.1534, 0.7655, 0.3877, -0.4874, -0.2496, -0.5802, 0.5634, -0.0962, -0.6332, -0.9950, 0.8357, -0.5050, 0.1818, -0.0230, -0.4818, -0.1953, 0.8952, 0.6089, -0.4932, -5.0297, 0.1678])" CHEMBL1455497 MALIC ACID O=C(O)CC(O)C(=O)O "tensor([-0.0913, 0.0485, -0.4108, 0.0058, -0.1287, -0.0739, 0.2540, 0.0712, 0.0603, 0.1872, -0.1106, 0.1718, -0.1278, 0.1495, -0.0456, -0.0734, -0.1328, 0.0109, -0.2011, 0.1975, -0.1168, 0.2279, -0.2318, -0.1393, 0.0537, 0.9253, 0.3275, -0.1341, -0.0759, 0.0640, -0.1457, -0.0078])" CHEMBL1456 MYCOPHENOLATE MOFETIL COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2 "tensor([-0.1022, 0.0849, -0.2430, 0.5533, 0.1769, 0.0631, 0.0109, 0.4013, 0.1555, 0.1868, -0.2685, -0.0870, 0.4628, 0.1372, -0.1765, -0.1353, -0.3579, 0.3641, 0.0828, -0.2960, -0.1810, 0.5452, -0.1813, 0.0906, 0.0343, -0.3315, -0.1533, 0.4796, 0.0461, -0.4268, -2.3123, 0.0368])" CHEMBL1457 HYDROCODONE COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314 "tensor([-0.4224, 0.0506, -0.0888, 0.5721, 0.1418, -0.0064, -0.3757, 0.5743, 0.1452, 0.2948, -0.6074, -0.0641, 0.5540, 0.0993, -0.3315, -0.1219, -0.3714, 0.4398, -0.1107, -0.3636, -0.3949, 0.6947, -0.5619, 0.1721, 0.1406, -0.4284, -0.0657, 0.6200, 0.1593, -0.0737, -3.3357, 0.1020])" CHEMBL1460 DIDANOSINE O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1 "tensor([ 0.0767, 0.2831, -0.1292, 0.0532, -0.0125, -0.1362, -0.0608, 0.0746, -0.0089, 0.0325, 0.0795, -0.1091, -0.1071, 0.0813, -0.0444, 0.1480, 0.0288, 0.0281, 0.0342, -0.2187, 0.0766, 0.0756, -0.0904, 0.0057, 0.0736, 0.6587, 0.0451, -0.0891, -0.1137, -0.1042, 0.0113, 0.0507])" CHEMBL146095 GLAFENINE O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12 "tensor([ 0.0243, -0.0164, -0.0381, -0.4285, 0.0424, 0.0789, 0.1685, 0.0147, -0.0716, -0.0026, -0.1145, 0.0801, 0.0586, 0.0976, 0.0355, -0.0487, 0.1049, -0.0720, -0.1144, 0.0821, -0.1340, 0.0717, -0.0789, -0.0662, -0.0816, 0.1412, 0.1260, -0.0201, 0.0567, -0.1223, 0.0560, 0.0839])" CHEMBL1463 FLUCYTOSINE Nc1[nH]c(=O)ncc1F "tensor([-5.6464e-01, 2.9395e-01, -1.3037e-02, 5.5347e-01, 3.8029e-01, -7.1318e-02, -5.9785e-01, 4.8427e-01, 8.7386e-01, -5.6917e-01, -2.8069e-01, -1.2311e-01, 4.2534e-01, 3.7927e-01, -8.1593e-01, -1.8478e-01, -6.6038e-01, 4.4709e-01, -1.9035e-01, -3.8129e-01, -3.6581e-01, 9.2058e-01, -2.5186e-01, 1.1916e-01, 1.6791e-01, 6.8524e-02, 1.9248e-03, 5.6124e-01, 2.4836e-01, -2.8424e-02, -4.9608e+00, 3.3961e-01])" CHEMBL1463345 CANRENONE C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CCC(=O)O1 "tensor([-3.2921e-01, -3.4430e-02, 7.3861e-02, 4.8230e-01, 7.9706e-02, -1.3495e-01, -2.5877e-01, 3.7335e-01, 1.5869e-01, 1.5413e-03, -4.1046e-01, -1.1019e-01, 5.1575e-01, 1.8823e-01, -5.1229e-01, -1.4381e-01, -3.0408e-01, 3.0585e-01, -2.0249e-01, -4.2054e-01, -2.4344e-01, 6.6646e-01, -6.2097e-03, -1.2129e-01, -2.2004e-02, -3.0866e-01, -1.8137e-01, 4.5455e-01, 2.2527e-01, -1.2091e-01, -2.8477e+00, 2.0659e-01])" CHEMBL1464 WARFARIN CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O "tensor([-0.0924, 0.0655, 0.1351, 0.2638, -0.0755, -0.0458, -0.2343, 0.4131, 0.3544, 0.0733, -0.7027, 0.0641, 0.7912, 0.3394, -0.3035, -0.1748, -0.2798, 0.1904, -0.1472, -0.1681, -0.2306, 0.6370, -0.3827, 0.0091, 0.0141, -0.5309, -0.2242, 0.4917, 0.3803, 0.0855, -3.2140, 0.2181])" CHEMBL1465 PHENPROCOUMON CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O "tensor([-0.0256, 0.0608, 0.1381, 0.1942, -0.3011, -0.0823, -0.1830, 0.4637, 0.2424, 0.0876, -0.7139, 0.2199, 0.8379, 0.4166, -0.3851, -0.0279, -0.1387, 0.1665, -0.1275, -0.1296, -0.0648, 0.7327, -0.2218, 0.1801, -0.0079, -0.5943, -0.1935, 0.5994, 0.4066, 0.1452, -3.7345, 0.2952])" CHEMBL1466 DICUMAROL O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O "tensor([ 7.2011e-02, 2.7585e-02, 6.0117e-02, -1.3851e-01, 5.3051e-02, 3.5695e-02, 7.3283e-02, 9.3894e-02, 1.1951e-02, 1.3437e-02, -3.8908e-01, -1.8932e-04, 1.1411e-01, 1.3305e-01, 1.1393e-02, -2.9263e-02, 1.1914e-01, -1.4748e-01, 3.3288e-02, 2.8623e-01, -8.8716e-02, -1.0935e-01, -1.0767e-01, 9.5604e-03, -1.1993e-01, 2.9890e-01, 2.0444e-01, 3.8740e-03, 3.7101e-02, -3.5921e-01, 6.5873e-02, 4.1602e-02])" CHEMBL1467 ALLOPURINOL O=c1ncnc2[nH][nH]cc1-2 "tensor([ 0.4534, 0.2090, 0.1933, -0.2818, 0.1563, 0.0246, 0.4779, 0.2499, -0.2245, 0.4993, -0.3298, -0.0094, -0.1828, -0.0025, 0.0484, 0.1690, 0.1134, -0.0408, 0.1148, 0.0715, -0.6591, -0.1825, -0.1283, -0.0650, -0.2501, 0.6531, 0.2934, -0.1277, 0.3151, -0.5660, -0.1496, 0.1048])" CHEMBL1469 PHENYLBUTANOIC ACID O=C(O)CCCc1ccccc1 "tensor([-0.0398, 0.0432, 0.7308, 0.0628, -0.0809, -0.0274, 0.5742, -0.0828, 0.2114, 0.2563, -0.0430, -0.1103, 0.0814, 0.0627, 0.1243, 0.1486, -0.1306, -0.1252, -0.1351, 0.1913, 0.4049, 0.2651, -0.2624, -0.0888, -0.0938, 0.3610, -0.1122, -0.6813, -0.0201, 0.3337, -0.1167, -0.0619])" CHEMBL1471 APREPITANT C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 "tensor([-0.4059, -0.0228, 0.2962, 0.2988, 0.1075, 0.0072, -0.0907, 0.3054, -0.0626, 0.1364, -0.3560, -0.0098, 0.4952, 0.0754, -0.2378, 0.0436, -0.2801, 0.2560, -0.1022, -0.2633, -0.0659, 0.4682, -0.2393, -0.0905, 0.1384, -0.2547, -0.0131, 0.3127, 0.2133, 0.1271, -1.8803, 0.1606])" CHEMBL1472 PROTIRELIN NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 "tensor([-8.1935e-02, 6.8641e-02, 3.2317e-01, 3.9155e-01, 1.5013e-01, 3.8279e-02, -4.2824e-04, 1.2411e-01, 2.8098e-01, -1.4678e-02, -1.1025e-01, -1.3245e-01, 4.1214e-02, 1.6990e-01, -9.9281e-02, -1.5098e-01, -5.2564e-01, 1.6622e-01, -5.6235e-02, 8.1437e-04, 2.7827e-03, 3.9844e-01, -4.8440e-02, 2.8426e-02, 1.6807e-01, -1.1294e-01, -2.9782e-01, -6.4245e-02, 4.7118e-02, 1.4657e-01, -1.6223e+00, 1.9498e-01])" CHEMBL1472989 BISOPROLOL FUMARATE CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.O=C(O)/C=C/C(=O)O "tensor([ 0.0784, 0.1891, -0.1385, 0.3875, 0.1018, -0.1273, -0.2265, 0.1133, 0.0713, 0.2050, -0.0334, 0.0632, 0.2449, 0.0976, -0.0877, 0.0193, -0.2634, 0.2674, -0.0046, -0.3699, -0.2458, 0.3059, -0.1222, 0.1064, 0.1899, -0.0276, -0.1475, 0.2410, -0.1322, 0.0341, -1.2939, -0.0301])" CHEMBL1473 FLUTICASONE PROPIONATE CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C "tensor([-0.2682, 0.0643, 0.0118, 0.2493, -0.0350, -0.1936, -0.1411, 0.3385, 0.0029, 0.1471, -0.1802, 0.1827, 0.4124, 0.1737, -0.4895, -0.0672, -0.0968, 0.0643, -0.1779, -0.3099, -0.0416, 0.3309, 0.0134, 0.1344, 0.1227, -0.2879, -0.0993, 0.3927, 0.1915, -0.0124, -2.1765, 0.0698])" CHEMBL1474889 CLOBUTINOL CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1 "tensor([-0.2074, 0.1114, 0.6608, 0.6811, -0.0318, -0.1256, -0.1325, 0.4945, 0.2719, 0.2960, -0.6701, 0.1351, 0.9557, 0.2172, -0.3910, 0.0490, -0.5705, 0.4483, -0.0610, -0.4981, -0.1368, 1.1593, -0.3180, -0.0157, 0.2566, -0.7640, -0.3692, 0.6115, 0.3940, 0.2660, -4.4029, 0.2497])" CHEMBL1474963 BENZARONE CCc1oc2ccccc2c1C(=O)c1ccc(O)cc1 "tensor([-0.1174, 0.0449, 0.5222, 0.3075, -0.1977, -0.0778, -0.0699, 0.4100, 0.1062, 0.1527, -0.7333, 0.1127, 0.9260, 0.2789, -0.3539, 0.1049, -0.2460, 0.2060, -0.1401, -0.1246, 0.0851, 0.9487, -0.1372, 0.1520, 0.0071, -0.7038, -0.3293, 0.4760, 0.4031, 0.2818, -3.9111, 0.3139])" CHEMBL1475 TRIOXSALEN Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 "tensor([-0.5140, -0.0119, 0.8864, 0.6128, 0.2031, -0.1857, 0.0936, 0.4365, 0.2674, 0.3280, -0.9114, 0.0586, 1.0175, 0.2197, -0.4307, -0.0595, -0.7591, 0.5466, -0.1593, -0.4283, 0.3335, 1.2309, -0.5207, -0.1363, 0.2733, -0.6804, -0.4757, 0.4197, 0.4891, 0.3639, -4.3597, 0.4213])" CHEMBL1477 CERIVASTATIN COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1 "tensor([-0.1011, 0.2570, 0.1923, 0.4647, 0.0192, 0.0030, -0.0516, 0.2767, 0.1027, 0.0626, -0.3719, -0.1657, 0.3662, 0.1346, -0.1159, -0.1033, -0.2572, 0.3467, -0.0779, -0.2338, -0.0243, 0.7222, -0.1445, 0.0113, -0.0057, -0.4598, -0.2728, 0.1170, 0.1391, 0.0128, -2.1626, 0.1402])" CHEMBL1477036 DOCUSATE CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O "tensor([-0.1270, 0.0978, -0.2012, 0.3537, -0.1272, -0.0254, -0.1767, 0.3331, 0.0882, 0.2918, -0.1822, 0.1587, 0.4074, 0.1077, -0.3037, 0.0521, -0.3206, 0.2182, -0.1593, -0.3691, -0.2548, 0.5283, -0.1154, 0.1666, 0.2093, -0.3444, -0.2891, 0.5112, 0.0945, -0.0567, -2.7750, 0.0971])" CHEMBL1477274 MEPTAZINOL HYDROCHLORIDE CCC1(c2cccc(O)c2)CCCCN(C)C1.Cl "tensor([-0.1247, -0.1140, -0.0123, 0.4060, -0.2317, -0.0082, -0.3762, 0.4125, 0.1086, 0.2372, -0.5263, 0.1137, 0.9250, 0.2196, -0.4385, 0.0058, -0.2870, 0.2639, -0.1020, -0.3610, -0.2572, 0.7841, 0.0576, 0.1170, 0.1160, -0.6879, -0.3839, 0.8800, 0.0534, 0.0237, -4.3936, 0.2893])" CHEMBL1479 DANAZOL C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C "tensor([-0.1139, 0.0657, 0.2197, 0.2217, 0.0376, -0.0166, 0.0297, 0.2576, 0.0052, -0.1063, -0.2409, 0.0806, 0.1515, -0.1680, -0.0547, 0.0630, -0.0599, 0.0730, -0.0762, 0.0579, -0.1067, 0.1234, 0.0046, -0.0041, 0.0557, -0.1421, -0.1051, -0.1210, 0.2861, 0.1311, -0.5344, 0.2187])" CHEMBL1479848 ACETOMENAPHTHONE CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12 "tensor([-0.1498, 0.0453, 0.1791, 0.1378, 0.1696, -0.0107, -0.2122, 0.4212, 0.2747, 0.2008, -0.7025, -0.1999, 0.8896, 0.4690, -0.3470, -0.1246, -0.4594, 0.2715, -0.0964, -0.2949, -0.3432, 0.9040, -0.1900, -0.0489, 0.0452, -0.4866, -0.1897, 0.9176, 0.3034, -0.6303, -3.9033, 0.2061])" CHEMBL148 IMIPENEM C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 "tensor([-0.4026, 0.1977, -0.0725, 0.5012, 0.1325, -0.2304, -0.3906, 0.4738, 0.1411, 0.1596, -0.5424, -0.1065, 0.7845, 0.2940, -0.4774, 0.0615, -0.4415, 0.6259, -0.3247, -0.6172, -0.1673, 0.6266, -0.4570, 0.1027, -0.1246, -0.0769, -0.2446, 0.8443, 0.4374, -0.2119, -3.6528, 0.2554])" CHEMBL1480 FELODIPINE CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl "tensor([-0.2173, 0.1021, 0.2028, 0.3353, -0.0056, -0.0414, -0.3180, 0.3804, 0.1048, 0.1507, -0.6566, 0.0538, 0.6643, 0.2212, -0.3608, 0.1575, -0.2866, 0.1923, -0.0384, -0.1229, 0.1269, 0.6333, -0.1872, 0.2615, 0.2378, -0.2257, -0.2628, 0.6192, 0.1148, -0.0740, -3.0825, 0.2054])" CHEMBL1480987 CYCLANDELATE CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1 "tensor([-0.1410, 0.2179, 0.2103, 0.3906, -0.1606, -0.0955, -0.2793, 0.4958, 0.3811, 0.1691, -0.5546, 0.0523, 0.7859, 0.3535, -0.2295, -0.0588, -0.4609, 0.1948, -0.2714, -0.2916, -0.3342, 0.7634, -0.2217, -0.0208, 0.1905, -0.6047, -0.4611, 0.5989, 0.3521, 0.0190, -3.7509, 0.1615])" CHEMBL1481 GLIMEPIRIDE CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O "tensor([-0.1301, 0.1429, 0.3532, 0.3487, -0.0544, -0.1360, -0.0809, 0.3149, 0.1355, 0.2019, -0.3098, 0.0429, 0.4250, 0.1758, -0.2999, 0.0397, -0.1884, 0.1240, -0.0897, -0.3367, 0.0078, 0.4185, -0.0266, 0.0579, 0.1842, -0.2113, -0.1940, 0.3888, 0.0532, 0.1195, -2.2376, 0.0241])" CHEMBL1482 BETHANECHOL CC(C[N+](C)(C)C)OC(N)=O "tensor([-0.1065, 0.4129, 0.1456, 0.8851, -0.1344, -0.2545, -1.0268, 0.6723, 0.3585, 0.2824, -0.7797, -0.0498, 1.3109, 0.3146, -0.6591, 0.1646, -0.8424, 0.4938, 0.0578, -0.8858, -0.6418, 1.6719, -0.2014, 0.1573, 0.5046, -0.8898, -0.6423, 1.2088, 0.3993, -0.3247, -6.9116, 0.2130])" CHEMBL1483 ALBENDAZOLE CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 "tensor([ 1.2005e-01, 1.1170e-01, 3.1878e-01, 1.3148e-01, -1.1985e-01, -7.9528e-02, -1.7069e-01, 5.2065e-01, -3.3485e-02, 3.5097e-01, -6.9871e-01, 1.1782e-01, 8.1440e-01, 2.6428e-01, -4.5503e-01, 1.9142e-01, -4.1984e-01, 2.6309e-01, 4.2240e-02, -3.4532e-01, -5.4608e-01, 8.6785e-01, -1.1324e-02, 2.0776e-01, 2.9583e-03, -5.0898e-01, -1.8945e-01, 1.0346e+00, 2.3728e-01, -5.5752e-01, -4.3582e+00, 2.7829e-01])" CHEMBL1484 NICARDIPINE COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1 "tensor([-0.2358, 0.0453, 0.4599, 0.3231, 0.1040, -0.0263, -0.1042, 0.2540, 0.2501, 0.1150, -0.4035, -0.0628, 0.4517, 0.1840, -0.2139, -0.0407, -0.2872, 0.1914, -0.0346, -0.2323, 0.0920, 0.4557, -0.4676, 0.0908, 0.1279, -0.2469, -0.1650, 0.2322, 0.1817, 0.0370, -2.0476, 0.0470])" CHEMBL1484251 CHLORHEXIDINE HYDROCHLORIDE Cl.Cl.N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1 "tensor([ 0.0949, -0.1034, 0.2927, -0.1874, 0.1185, -0.1662, -0.0262, 0.1523, -0.0419, -0.1151, -0.0705, 0.0014, 0.0485, 0.0098, -0.2387, 0.1930, -0.1927, 0.1062, 0.0318, -0.1124, -0.2741, 0.1491, 0.1745, -0.0615, 0.0683, 0.0737, 0.0481, 0.1745, 0.0247, -0.3070, -0.3413, -0.0960])" CHEMBL1485 ARGININE N=C(N)NCCC[C@H](N)C(=O)O "tensor([-0.1201, -0.0693, -0.1323, 0.2084, 0.0389, -0.1526, 0.0650, 0.2579, 0.2174, -0.1425, -0.0880, -0.0314, -0.1267, -0.0659, -0.4805, 0.0540, -0.0657, 0.0759, -0.0304, -0.3849, -0.2921, 0.2088, 0.0266, 0.0386, -0.1335, 0.3751, 0.1264, -0.0500, 0.0053, 0.0837, -1.2584, -0.0778])" CHEMBL1486 TENOFOVIR DISOPROXIL FUMARATE CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C.O=C(O)/C=C/C(=O)O "tensor([-0.0545, 0.1333, -0.0432, 0.3081, 0.0773, 0.0303, -0.1767, 0.2549, 0.0872, 0.1724, -0.0531, -0.1724, 0.2990, 0.1509, -0.1961, -0.0032, -0.3343, 0.3049, 0.0785, -0.3038, -0.2102, 0.3715, -0.2448, 0.1101, 0.1284, 0.0369, -0.1308, 0.3269, 0.0818, -0.3316, -1.6360, -0.0153])" CHEMBL1487 ATORVASTATIN CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O "tensor([ 0.0842, -0.0180, 0.0196, 0.1172, -0.1151, -0.0528, -0.1414, 0.3243, 0.0808, -0.1153, -0.4623, 0.0234, 0.4333, 0.1907, -0.2178, 0.0768, -0.0452, 0.2173, 0.1137, -0.2119, -0.1377, 0.3799, -0.2119, 0.0533, -0.1213, -0.2775, -0.0474, 0.4158, 0.2047, -0.1435, -1.7047, 0.2694])" CHEMBL1488 URACIL MUSTARD O=c1[nH]cc(N(CCCl)CCCl)c(=O)[nH]1 "tensor([ 0.1563, -0.0825, 0.0668, -0.0177, 0.0276, 0.0769, 0.4225, -0.0055, -0.0960, 0.3715, -0.0348, -0.1502, -0.0901, -0.0259, -0.0826, -0.0083, 0.0030, 0.0774, 0.0330, 0.0067, -0.3569, -0.1682, 0.0522, -0.1858, -0.1663, 0.3761, 0.2527, 0.1293, 0.0453, -0.3973, -0.0129, 0.0554])" CHEMBL1489 AZACITIDINE Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 "tensor([-3.1801e-01, 1.6136e-01, -2.1236e-02, 2.6497e-01, 3.7309e-01, 1.3441e-02, -3.6911e-01, 2.7623e-01, 3.3320e-01, -1.7935e-01, 1.4954e-01, -1.4644e-01, 2.6288e-01, 3.6225e-02, -3.7130e-01, -1.5318e-03, -2.2735e-01, 1.5809e-01, -1.5770e-01, -2.3001e-01, -2.0846e-01, 4.2628e-01, -1.4100e-01, -6.8963e-03, 1.5968e-01, -1.7271e-01, -1.1892e-01, 2.9426e-01, 1.6728e-01, -1.1083e-01, -2.5338e+00, 1.8659e-01])" CHEMBL1490 TRIHEXYPHENIDYL OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1 "tensor([ 0.1153, -0.1586, -0.0848, 0.0557, 0.1196, 0.0310, -0.1056, 0.0990, 0.1442, -0.0417, 0.0502, -0.0962, -0.0172, -0.1688, -0.0915, 0.1566, -0.0921, 0.0181, -0.1080, -0.1763, -0.1187, 0.0233, -0.0500, 0.0046, 0.0131, 0.0822, -0.1445, -0.1903, -0.2256, -0.0075, -0.6645, 0.0187])" CHEMBL1491 AMLODIPINE CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl "tensor([-0.1027, 0.1819, 0.1653, 0.4230, -0.0472, -0.0431, -0.3342, 0.3247, 0.1414, 0.1709, -0.4773, 0.0512, 0.6002, 0.1637, -0.2148, 0.1723, -0.2667, 0.1560, -0.0312, -0.1412, 0.0734, 0.4933, -0.2343, 0.2554, 0.1670, -0.2230, -0.2539, 0.5629, 0.0615, -0.0939, -2.7416, 0.1875])" CHEMBL1491306 BENZYLTHIOURACIL Oc1cc(Cc2ccccc2)nc(S)n1 "tensor([ 0.2354, 0.0620, 0.8968, 0.0073, 0.1587, -0.0647, 0.6045, 0.1683, 0.1040, -0.0079, -0.3071, 0.1862, 0.1935, -0.1199, -0.1270, -0.1229, -0.1393, 0.0090, -0.1016, 0.0822, -0.0293, 0.3146, -0.1830, -0.1607, -0.2873, 0.0480, 0.1501, -0.3589, 0.0608, 0.0240, -0.9463, 0.1768])" CHEMBL1492 DIPHENYLPYRALINE CN1CCC(OC(c2ccccc2)c2ccccc2)CC1 "tensor([-0.1891, 0.1811, 0.3655, 0.3408, -0.0639, -0.0717, -0.0386, 0.3930, 0.3563, 0.0317, -0.4181, -0.0468, 0.7692, 0.3427, -0.2187, -0.1819, -0.3375, 0.3466, -0.1975, -0.4292, -0.2612, 0.8982, -0.4774, 0.0750, -0.0702, -0.6527, -0.3060, 0.2529, 0.3695, 0.1496, -3.5726, 0.0726])" CHEMBL1492500 DOTHIEPIN CN(C)CC/C=C1\c2ccccc2CSc2ccccc21 "tensor([-0.0138, 0.0936, 0.0804, 0.2130, 0.0237, 0.0393, -0.1117, 0.5652, 0.1698, 0.0377, -0.5366, 0.0260, 0.7643, 0.2130, -0.3567, -0.2526, -0.3182, 0.3147, -0.0135, -0.2995, -0.5729, 0.8447, -0.3453, 0.0423, -0.0942, -0.6109, -0.0401, 0.5299, 0.2795, -0.6181, -3.5396, 0.0896])" CHEMBL1493 FLAVOXATE Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O "tensor([-0.1338, -0.0494, 0.0163, 0.3264, 0.0812, 0.0173, -0.1342, 0.3857, 0.0944, 0.1198, -0.4034, -0.1111, 0.6190, 0.1775, -0.2582, -0.0109, -0.2226, 0.1976, 0.0522, -0.2706, -0.2496, 0.4328, -0.2260, 0.1433, -0.0226, -0.3788, -0.2443, 0.5147, 0.2109, -0.4570, -2.5019, 0.1397])" CHEMBL1495 OXYPHENCYCLIMINE CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1 "tensor([-0.1535, 0.0115, -0.0265, 0.3768, 0.1043, -0.0157, -0.4463, 0.3582, 0.1969, 0.0946, -0.3970, -0.1898, 0.5712, 0.1163, -0.2189, 0.0223, -0.4286, 0.3325, -0.1197, -0.3991, -0.3044, 0.6223, -0.3651, 0.1514, 0.1712, -0.3541, -0.3196, 0.4094, -0.0183, -0.1924, -2.9790, 0.0429])" CHEMBL1496 ROSUVASTATIN CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O "tensor([ 2.7704e-02, 2.0398e-01, 8.2528e-02, 2.8834e-01, -1.5777e-01, -7.1063e-02, -1.7744e-01, 2.5934e-01, 1.1361e-01, 7.3708e-02, -4.7613e-01, -1.0889e-01, 4.1071e-01, 2.5111e-01, -1.7792e-01, -2.2342e-02, -1.9968e-01, 2.7445e-01, -2.8270e-02, -2.2185e-01, -1.6970e-01, 5.7973e-01, -6.4950e-02, 2.2258e-02, 1.8249e-03, -3.5275e-01, -2.4491e-01, 3.7631e-01, 2.7418e-01, 8.8904e-02, -2.1622e+00, 2.5847e-01])" CHEMBL1497 BETAMETHASONE VALERATE CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C "tensor([-0.1669, -0.0410, 0.0656, 0.3289, -0.0622, -0.1875, -0.2209, 0.2201, 0.0537, 0.0774, -0.1943, 0.0860, 0.3991, 0.2493, -0.5094, 0.0032, -0.1573, 0.0449, -0.1102, -0.3077, 0.0292, 0.2228, 0.0707, 0.0894, 0.1044, -0.3280, -0.2131, 0.3247, 0.0138, -0.0914, -2.1700, 0.0428])" CHEMBL149972 PHENOBARBITAL SODIUM CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O.[Na+] "tensor([-7.2400e-02, -7.4385e-04, 7.3810e-02, 2.3288e-01, -3.0325e-01, -1.5367e-01, -4.5661e-01, 5.2833e-01, 1.2298e-01, 1.7643e-02, -5.5618e-01, 1.0542e-01, 1.0046e+00, 4.3249e-01, -4.1926e-01, 3.3064e-02, -1.3966e-01, 1.5800e-01, -8.5139e-02, -3.0606e-01, -2.4420e-01, 7.7617e-01, -9.0255e-02, 2.1963e-01, 1.5298e-02, -5.4951e-01, -3.2707e-01, 8.2451e-01, 3.8781e-01, -5.5950e-02, -4.3644e+00, 2.6219e-01])" CHEMBL1501 FLUOCINONIDE CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C "tensor([-0.2970, 0.0993, -0.0347, 0.3798, 0.0676, -0.1884, -0.1602, 0.1772, 0.0850, 0.0396, -0.1869, -0.0953, 0.3249, 0.3150, -0.4609, -0.0944, -0.3010, 0.0312, -0.1418, -0.2928, -0.1655, 0.4529, -0.0108, 0.0534, 0.1607, -0.1692, -0.1890, 0.3488, 0.2933, -0.0971, -1.9892, -0.0085])" CHEMBL1502 PANTOPRAZOLE COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC "tensor([ 0.1642, 0.1862, 0.3103, 0.0688, 0.2557, -0.0638, -0.0375, 0.3998, -0.0109, 0.2211, -0.6746, 0.0400, 0.5795, 0.1973, -0.1901, -0.2011, -0.3905, 0.2893, 0.1143, -0.3801, -0.6872, 0.6221, -0.2173, 0.0540, -0.0837, -0.3962, 0.0445, 0.5360, 0.1063, -0.7040, -2.8056, 0.1429])" CHEMBL15023 TRIFLUPERIDOL O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1 "tensor([-0.1325, -0.2189, -0.0990, -0.0881, 0.0523, 0.0945, 0.0162, 0.0042, -0.1632, -0.0626, -0.0965, -0.0236, 0.0860, -0.0241, -0.0380, 0.0188, 0.0391, -0.0264, -0.0179, 0.0727, -0.0627, 0.0478, 0.0146, -0.0633, 0.1215, 0.1451, 0.0198, -0.0992, -0.1510, 0.1009, 0.0588, 0.0254])" CHEMBL1503 OMEPRAZOLE COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1 "tensor([-0.0600, 0.0962, 0.6043, 0.2614, 0.1624, -0.0723, 0.0697, 0.3723, 0.1703, 0.2871, -0.6573, -0.1112, 0.5756, 0.1681, -0.3203, -0.1232, -0.4495, 0.3881, -0.0443, -0.3846, -0.3121, 0.6920, -0.3493, -0.0243, -0.0066, -0.4855, -0.0962, 0.4351, 0.4461, -0.0668, -3.0501, 0.1696])" CHEMBL1504 TRIAMCINOLONE ACETONIDE CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 "tensor([-0.1659, -0.0507, 0.0448, 0.4025, 0.0952, -0.1281, -0.2829, 0.2886, 0.0302, 0.1352, -0.2930, -0.0151, 0.3758, 0.2711, -0.4749, -0.1220, -0.3277, 0.0426, -0.0433, -0.3431, -0.1766, 0.3136, -0.1232, 0.0081, 0.1089, -0.3305, -0.2957, 0.3712, 0.3045, -0.2209, -2.3190, 0.0204])" CHEMBL1505 ALMOTRIPTAN CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 "tensor([-0.2721, 0.0896, 0.4245, 0.5239, 0.0662, 0.0775, -0.0776, 0.3260, 0.1653, 0.1658, -0.2995, -0.0683, 0.6218, 0.0292, -0.2038, -0.0548, -0.4407, 0.4064, -0.0472, -0.5150, -0.1611, 0.9078, -0.3829, 0.0528, 0.1295, -0.5509, -0.3650, 0.2703, 0.0753, 0.0887, -3.2334, 0.0895])" CHEMBL1506 CHLORAMPHENICOL PALMITATE CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1 "tensor([-0.1273, -0.1222, 0.0615, 0.2766, -0.2224, -0.0421, -0.0463, 0.1751, 0.1417, 0.2040, -0.2334, -0.0960, 0.3111, 0.0249, -0.2641, 0.1819, -0.2363, 0.0815, -0.1748, -0.3896, -0.0640, 0.2069, -0.0784, 0.1391, 0.0046, -0.3673, -0.3063, 0.3953, 0.1074, 0.0342, -2.0634, 0.2371])" CHEMBL1508 ESCITALOPRAM CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 "tensor([-4.4746e-01, -2.8205e-02, 3.9754e-01, 3.7620e-01, 1.3829e-01, 7.8302e-02, 9.2042e-02, 3.3079e-01, 1.3934e-01, 1.5776e-01, -3.3673e-01, -2.7362e-01, 7.0496e-01, 1.4186e-01, -4.0032e-01, -3.3814e-02, -5.2790e-01, 3.1565e-01, -1.8967e-01, -4.7481e-01, -6.2338e-02, 7.5591e-01, -2.9462e-01, -2.8180e-02, 4.6946e-02, -4.7041e-01, -1.5585e-01, 3.4241e-01, 3.6897e-01, 1.8229e-03, -3.0468e+00, 2.2752e-01])" CHEMBL1509 DROSPIRENONE C[C@]12CC[C@H]3[C@H]([C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1)[C@H]1C[C@H]1C1=CC(=O)CC[C@@]13C "tensor([-0.3208, 0.0935, 0.0089, 0.5185, 0.1276, -0.2133, -0.1900, 0.3746, 0.0602, -0.0170, -0.3757, -0.0298, 0.5281, 0.0653, -0.5002, -0.0750, -0.2871, 0.1608, -0.3087, -0.3614, -0.3308, 0.6098, 0.0290, -0.1298, -0.0852, -0.3228, -0.2040, 0.3647, 0.2832, -0.0495, -2.6050, 0.0544])" CHEMBL1510 ELETRIPTAN CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 "tensor([-0.0312, 0.0384, 0.5314, 0.3024, 0.1177, 0.0466, 0.1293, 0.3125, 0.0631, 0.0988, -0.4151, -0.0353, 0.5496, 0.0897, -0.1773, -0.0621, -0.3619, 0.2889, 0.0892, -0.3841, -0.2824, 0.8137, -0.2389, 0.0289, -0.0372, -0.5406, -0.2539, 0.2426, 0.1280, -0.3238, -2.7149, 0.0853])" CHEMBL1511 ESTRADIOL VALERATE CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C "tensor([-0.3457, -0.0071, 0.4057, 0.4227, -0.1839, 0.0898, 0.0636, 0.4267, 0.0222, 0.2319, -0.4353, -0.0351, 0.4708, 0.0827, -0.3356, 0.0361, -0.1409, 0.1036, -0.1234, -0.3388, 0.0893, 0.6026, -0.0340, 0.0468, 0.0857, -0.6130, -0.3964, 0.3901, 0.2689, 0.0844, -2.9770, 0.2554])" CHEMBL1511957 PIPERIDOLATE HYDROCHLORIDE CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1.Cl "tensor([-0.0117, 0.1444, 0.2812, 0.2869, -0.2563, -0.1170, -0.0416, 0.3176, 0.1948, 0.1671, -0.3277, 0.1373, 0.6815, 0.3101, -0.2266, 0.0345, -0.3068, 0.1370, -0.1182, -0.1882, -0.0437, 0.7433, -0.1646, 0.1626, 0.0409, -0.5306, -0.3255, 0.3696, 0.2168, 0.1704, -3.1206, 0.1754])" CHEMBL1512 FLUNISOLIDE CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 "tensor([-1.9661e-01, -3.0271e-02, -1.4573e-02, 3.2537e-01, 8.6944e-02, -7.6323e-02, -1.7113e-01, 3.7732e-01, -6.4850e-02, 1.5417e-01, -4.8227e-01, -3.1586e-02, 3.4869e-01, 1.3656e-01, -3.2355e-01, -1.4080e-01, -2.1326e-01, 1.7644e-01, -3.8286e-02, -2.5743e-01, -3.2623e-01, 4.7893e-01, -2.1159e-01, 1.1340e-01, -2.0573e-03, -3.0936e-01, -2.7519e-01, 4.6035e-01, 3.7292e-01, -1.1361e-01, -2.3137e+00, 2.2116e-01])" CHEMBL1512677 AMYLMETACRESOL CCCCCc1ccc(C)cc1O "tensor([-0.3037, 0.0706, 0.9650, 0.7274, -0.3329, -0.1194, -0.0722, 0.5337, 0.2727, 0.4288, -0.8245, 0.0263, 1.2384, 0.3132, -0.5259, 0.2296, -0.5520, 0.3371, -0.3179, -0.5815, 0.1671, 1.2865, -0.0922, 0.1254, 0.1380, -0.9763, -0.5121, 0.8467, 0.4701, 0.3043, -6.1357, 0.4817])" CHEMBL1513 IRBESARTAN CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 "tensor([-8.1612e-02, 1.4251e-03, 2.6471e-01, 2.9899e-01, -1.1856e-01, 2.7152e-02, -2.3843e-02, 1.7315e-01, 1.4495e-01, 1.9020e-01, -3.6802e-01, -3.6510e-02, 5.4674e-01, 1.5662e-01, -3.8113e-02, 1.3185e-01, -2.0044e-01, 1.2163e-01, -1.7380e-01, -5.2544e-02, 8.4765e-02, 5.8158e-01, -1.2936e-01, 3.8134e-02, -4.0180e-02, -4.6172e-01, -2.8765e-01, 4.2074e-01, 1.8655e-01, 9.6704e-02, -2.3839e+00, 2.2459e-01])" CHEMBL1514 LEVOMETHADYL ACETATE CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1 "tensor([-1.0310e-01, 7.4650e-02, -1.6590e-01, 1.2086e-01, -2.4684e-01, -6.5795e-02, -2.0021e-01, 3.9042e-01, 3.6082e-02, 5.8023e-02, -4.8681e-01, 1.1665e-01, 6.9731e-01, 2.2302e-01, -3.9010e-01, 2.1907e-03, -1.9193e-01, 1.2728e-01, -2.2913e-04, -9.0683e-02, -2.5874e-01, 7.5751e-01, -4.9448e-03, 1.8717e-01, 5.8814e-02, -4.6680e-01, -1.5484e-01, 5.0408e-01, 2.1538e-01, 9.3769e-02, -2.9627e+00, 1.0883e-01])" CHEMBL1514715 ETHAMSYLATE CCNCC.O=S(=O)(O)c1cc(O)ccc1O "tensor([-0.0377, 0.0631, 0.3071, 0.1570, 0.0756, 0.1323, -0.1627, 0.4266, -0.0809, 0.2832, -0.4836, 0.0115, 0.8441, 0.2775, -0.5224, 0.0231, -0.2931, 0.2568, -0.1218, -0.3959, -0.3294, 0.7658, 0.1022, 0.0810, -0.2798, -0.1288, 0.2415, 0.7694, 0.1189, -0.6883, -4.9727, 0.2756])" CHEMBL1515 METHIMAZOLE Cn1cc[nH]c1=S "tensor([ -0.7396, 0.4070, 0.2741, 0.9742, -0.0904, -0.5387, -1.2146, 1.4945, 0.8886, -0.0443, -1.1572, -0.2320, 1.9110, 0.5659, -1.1087, -0.3260, -1.2867, 1.1131, -1.0092, -1.4121, -0.9020, 2.0936, -0.6477, 0.1717, 0.3773, -1.0901, -1.0460, 1.9476, 0.9142, -0.6676, -11.0173, 0.3717])" CHEMBL1516474 TEGASEROD MALEATE CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12.O=C(O)/C=C\C(=O)O "tensor([-0.0579, 0.0088, -0.0577, 0.3417, -0.0956, -0.2257, -0.3315, 0.3965, 0.1575, 0.1909, -0.4606, 0.1459, 0.3843, 0.2213, -0.3804, 0.0582, -0.3738, 0.2358, -0.1103, -0.2231, -0.1251, 0.4481, -0.0964, 0.1787, 0.2024, -0.0456, -0.1778, 0.5966, 0.1124, -0.0240, -2.5540, 0.1244])" CHEMBL1517 OXYTETRACYCLINE CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 "tensor([-0.2723, 0.0793, 0.0031, 0.3771, 0.2257, -0.1619, -0.2816, 0.2846, 0.1383, -0.0454, -0.4670, 0.0034, 0.5110, 0.1213, -0.1508, 0.0404, -0.2345, 0.2018, -0.1979, -0.3317, -0.2286, 0.3689, -0.1437, 0.1423, 0.1229, -0.1329, -0.0093, 0.3038, 0.2478, -0.2254, -2.1632, 0.0235])" CHEMBL1518 PROPYLTHIOURACIL CCCc1cc(=O)[nH]c(=S)[nH]1 "tensor([-0.2023, 0.1406, 1.1314, 0.7951, -0.4554, -0.2216, -0.0388, 0.6348, 0.2449, 0.5737, -1.0813, 0.1638, 1.3887, 0.3169, -0.7993, 0.2075, -0.7703, 0.5211, -0.2218, -0.5884, -0.0179, 1.5508, -0.1319, 0.2677, 0.0611, -1.0360, -0.6655, 1.0439, 0.5708, 0.5352, -7.2709, 0.5162])" CHEMBL1519 TRANDOLAPRIL CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21 "tensor([-0.1945, 0.0647, 0.2920, 0.3581, -0.1236, -0.0823, -0.0276, 0.4260, 0.1061, 0.2870, -0.2590, 0.1024, 0.4526, 0.0524, -0.2502, 0.0781, -0.2020, 0.0821, -0.0995, -0.3678, -0.0317, 0.4014, -0.1186, 0.1318, 0.1706, -0.3919, -0.2660, 0.3030, 0.2022, 0.0598, -2.4627, 0.1253])" CHEMBL152 CIDOFOVIR Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1 "tensor([-0.0166, 0.3839, -0.1306, 0.5341, 0.1819, -0.0275, -0.4126, 0.2129, 0.3912, -0.2537, 0.1989, 0.0126, 0.1949, 0.0934, -0.3074, 0.0050, -0.3717, 0.2426, 0.1592, -0.3497, -0.1938, 0.5910, -0.1969, 0.0361, 0.2322, 0.0035, -0.0409, 0.2655, -0.0715, -0.0812, -2.3745, 0.2542])" CHEMBL1520 VARDENAFIL CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12 "tensor([-0.2292, 0.0070, -0.0348, 0.3342, -0.0778, -0.0387, -0.2665, 0.2372, 0.0714, 0.1907, -0.2219, -0.0950, 0.4784, 0.2777, -0.2962, -0.0220, -0.1821, 0.1700, -0.0793, -0.2614, -0.0185, 0.2672, -0.1380, 0.1399, 0.1400, -0.1094, -0.1122, 0.6427, 0.0977, -0.0664, -2.2321, 0.1446])" CHEMBL1521 ZALEPLON CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1 "tensor([ 4.6177e-03, 1.3640e-02, 1.4340e-01, 1.6013e-01, 1.3427e-03, -9.8135e-02, -2.5795e-01, 3.7938e-01, -3.5162e-02, 2.1349e-01, -6.4891e-01, 1.7082e-01, 7.3159e-01, 2.1235e-01, -2.8200e-01, 7.8469e-02, -3.1739e-01, 2.0601e-01, 3.8781e-02, -8.4713e-02, -2.6035e-01, 7.8424e-01, -8.5474e-02, 2.5868e-01, 2.4002e-02, -3.7818e-01, -2.3182e-01, 7.3145e-01, 7.7325e-02, -3.8127e-01, -3.3773e+00, 2.5492e-01])" CHEMBL1522 ESZOPICLONE CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1 "tensor([-0.2417, 0.0197, 0.2774, 0.2989, 0.1000, 0.0173, -0.0990, 0.4562, -0.0033, 0.2181, -0.4151, -0.0694, 0.5456, 0.0761, -0.2857, -0.0992, -0.4457, 0.2479, -0.0311, -0.2317, -0.3567, 0.5986, -0.3850, 0.1117, 0.0781, -0.3675, -0.1709, 0.4122, 0.3340, -0.2855, -2.7017, 0.1388])" CHEMBL1523964 EPHEDRINE SULFATE CN[C@@H](C)[C@H](O)c1ccccc1.CN[C@@H](C)[C@H](O)c1ccccc1.O=S(=O)(O)O "tensor([-8.5827e-02, 8.7748e-03, -6.1644e-02, 3.1043e-01, 2.7274e-01, -2.6363e-01, -3.4461e-01, 2.7651e-01, 1.4069e-01, 6.1784e-02, -3.6907e-01, -8.0052e-02, 4.1786e-01, 3.8491e-02, -3.1451e-01, 1.0628e-02, -3.0624e-01, 2.6424e-01, -2.1665e-01, -4.5922e-01, -4.9928e-01, 4.0038e-01, -1.1217e-01, 1.8171e-03, -6.0772e-02, -1.9183e-01, -3.0192e-01, 3.2714e-01, 4.2093e-01, -1.1970e-02, -2.4514e+00, 7.2192e-02])" CHEMBL1524273 PHTHALYLSULFATHIAZOLE O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 "tensor([ 0.1733, -0.0708, 0.1429, -0.2472, 0.0395, -0.0622, 0.1558, 0.1396, -0.1112, 0.0133, -0.1897, 0.0028, 0.0985, 0.0588, -0.1225, 0.0198, 0.0820, -0.0820, 0.0511, 0.1699, -0.2363, -0.0163, -0.0272, -0.0806, -0.1261, 0.2631, 0.2536, 0.0239, 0.1245, -0.3381, 0.0833, -0.0071])" CHEMBL15245 YOHIMBINE COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21 "tensor([-0.1505, 0.1762, 0.3185, 0.4791, -0.0078, 0.0054, -0.0575, 0.3228, 0.1375, 0.0849, -0.4047, -0.2467, 0.4177, 0.1077, -0.2707, -0.0709, -0.3874, 0.3487, -0.0282, -0.2399, -0.1189, 0.9337, -0.2722, 0.1086, -0.0290, -0.5623, -0.4373, 0.1707, 0.2154, 0.0113, -2.8091, 0.0840])" CHEMBL1525 PERMETHRIN CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1 "tensor([-0.1284, -0.0245, 0.5273, 0.2528, 0.1108, -0.0915, 0.0920, 0.3849, 0.2154, 0.3090, -0.5959, 0.1140, 0.6235, 0.3339, -0.3105, -0.2056, -0.3300, 0.2169, -0.0147, -0.2315, -0.2075, 0.5919, -0.3843, -0.0262, -0.0129, -0.4530, -0.1078, 0.4680, 0.3808, -0.1438, -2.8219, 0.1646])" CHEMBL1525826 SULFALENE COc1nccnc1NS(=O)(=O)c1ccc(N)cc1 "tensor([ 1.2269e-01, -2.4692e-03, 5.1641e-01, 8.1707e-02, 1.8214e-01, -6.4438e-02, 9.7013e-03, 6.4555e-01, 5.4921e-02, 2.3775e-01, -7.9378e-01, -4.9167e-02, 7.7730e-01, 2.2753e-01, -4.6320e-01, -1.5069e-01, -5.4793e-01, 4.4360e-01, 7.6173e-02, -3.4693e-01, -9.3171e-01, 7.8943e-01, -3.0684e-01, -1.4254e-02, -1.9250e-01, -4.9041e-01, 7.8369e-02, 8.2245e-01, 4.1135e-01, -1.0213e+00, -3.8958e+00, 1.4185e-01])" CHEMBL1528 SODIUM FLUORIDE [F-].[Na+] "tensor([-0.9989, 1.1548, -0.8608, 0.0334, -0.6490, -0.4202, -2.4398, -0.1591, -2.1983, 1.9496, -1.3334, 0.5577, 1.6454, 1.1985, 1.0252, -0.9638, -0.6511, -0.1856, 0.1458, 1.1593, 0.1037, -0.3068, 0.6634, -1.9420, 1.5659, 0.0901, -0.3804, -1.9619, 1.4533, -0.8861, 0.9441, 0.4873])" CHEMBL1528134 BENZYDAMINE HYDROCHLORIDE CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12.Cl "tensor([-0.2051, 0.1671, 0.4253, 0.4587, 0.1256, -0.1320, -0.1579, 0.3915, 0.2715, 0.2015, -0.3399, -0.0883, 0.5407, 0.2596, -0.2481, -0.0547, -0.4360, 0.3111, -0.1314, -0.4250, -0.1743, 0.8431, -0.3953, 0.0564, 0.1568, -0.3792, -0.2856, 0.2460, 0.2493, 0.0818, -3.1000, -0.0425])" CHEMBL1528839 PHENFORMIN HYDROCHLORIDE Cl.N=C(N)NC(=N)NCCc1ccccc1 "tensor([-0.0043, 0.1581, 0.7907, 0.0946, 0.0238, -0.2205, 0.1187, 0.1359, 0.2852, -0.0777, -0.0543, 0.0309, 0.2270, 0.2475, -0.2401, 0.1672, -0.2948, 0.1175, 0.0398, -0.0359, 0.1154, 0.3967, -0.0550, -0.0051, 0.0945, -0.1177, -0.2172, -0.1685, 0.3208, 0.1978, -1.0050, -0.1853])" CHEMBL1529 DIPHENIDOL HYDROCHLORIDE Cl.OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1 "tensor([ 0.0665, -0.1028, -0.0660, -0.1222, 0.0020, 0.0322, -0.1311, 0.0821, 0.0680, -0.1945, 0.0126, -0.0343, 0.2629, 0.0760, -0.1000, 0.1372, -0.0901, 0.0992, 0.0091, -0.0012, -0.1141, 0.1440, -0.0334, 0.0536, 0.0937, -0.2221, -0.2027, -0.0232, 0.0548, -0.0405, -0.6417, -0.0168])" CHEMBL1530428 DEXAMETHASONE ACETATE CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C "tensor([-0.1423, 0.0260, 0.0595, 0.4238, 0.1275, -0.2352, -0.2726, 0.1533, 0.1094, 0.0366, -0.1622, -0.0665, 0.4156, 0.2980, -0.4392, -0.1112, -0.3006, 0.0027, -0.1831, -0.3160, -0.2367, 0.4433, 0.0342, -0.0050, 0.0985, -0.2856, -0.3014, 0.3080, 0.2873, -0.0823, -2.2940, 0.0197])" CHEMBL1531 ETONOGESTREL C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC "tensor([-0.0236, -0.0203, -0.0372, 0.2880, 0.0658, -0.0740, -0.0939, 0.1406, -0.0519, -0.0750, -0.3542, 0.1207, 0.1229, -0.1119, -0.1364, -0.0678, -0.1211, 0.2213, -0.0537, 0.0976, -0.1845, 0.1202, -0.0644, 0.0951, -0.1239, -0.1345, -0.0715, 0.0782, -0.0177, 0.0620, -0.5863, 0.1353])" CHEMBL1532 QUINETHAZONE CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1 "tensor([-0.1461, 0.0375, -0.0759, 0.3010, -0.1873, -0.1505, -0.3794, 0.5387, 0.1275, 0.1324, -0.5582, 0.0971, 0.8829, 0.4063, -0.5721, -0.0145, -0.3851, 0.2780, -0.2753, -0.3385, -0.1177, 0.8796, 0.0777, 0.0587, 0.2604, -0.4987, -0.1860, 0.9568, 0.2839, -0.0075, -4.3540, 0.2886])" CHEMBL1533 DESOGESTREL C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC "tensor([-0.0377, -0.0170, 0.0175, 0.2401, 0.0803, -0.0375, -0.1271, 0.1436, -0.0662, -0.0650, -0.2854, 0.0514, 0.0850, -0.1418, -0.1370, -0.0093, -0.0918, 0.1953, -0.0719, 0.0155, -0.2019, 0.0942, -0.0076, 0.0965, -0.0790, -0.1848, -0.1762, 0.0139, -0.0162, 0.0083, -0.6431, 0.1138])" CHEMBL1533310 HISTAMINE DIHYDROCHLORIDE Cl.Cl.NCCc1c[nH]cn1 "tensor([-0.4276, 0.4561, 0.9161, 0.3706, 0.2529, 0.0618, 0.2266, 0.0146, 0.4241, -0.0600, -0.0497, 0.1956, 0.3066, -0.0252, 0.0444, 0.2094, -0.4347, 0.2599, 0.2467, -0.1068, 0.2240, 0.4874, -0.2513, -0.0495, 0.1856, -0.4742, -0.5598, -0.5493, 0.5355, 0.7201, -1.7743, 0.0712])" CHEMBL1534 RIBOFLAVIN Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C "tensor([-4.0415e-01, 3.2059e-01, 6.3611e-01, 3.4990e-01, 9.0216e-02, -2.9098e-01, -3.9814e-03, 3.8313e-01, 1.7681e-01, 2.6554e-01, -5.1780e-01, -2.6436e-02, 5.1935e-01, 1.5400e-01, -3.9310e-01, -1.9905e-02, -5.2889e-01, 2.4321e-01, -1.6095e-01, -4.7509e-01, 3.3903e-02, 6.6443e-01, -1.9574e-01, 1.3302e-03, 2.4649e-01, -2.6320e-01, -3.0219e-01, 2.8311e-01, 3.6958e-01, 2.4037e-01, -2.6763e+00, 1.0007e-01])" CHEMBL1534525 MIBEFRADIL DIHYDROCHLORIDE COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl "tensor([-0.1562, 0.1344, 0.5316, 0.3018, -0.0202, 0.1658, 0.1310, 0.1589, 0.2410, 0.1925, -0.3065, -0.0982, 0.3980, 0.0139, -0.0693, -0.0919, -0.2255, 0.2733, -0.1695, -0.2698, -0.0086, 0.4455, -0.3004, 0.0088, -0.0114, -0.4635, -0.2889, 0.0022, 0.1143, 0.1981, -1.8822, 0.0951])" CHEMBL1535 HYDROXYCHLOROQUINE CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12 "tensor([-0.0462, -0.0424, 0.0462, 0.1976, -0.1252, -0.0404, -0.1206, 0.3412, -0.0377, 0.2156, -0.2900, 0.1716, 0.6911, 0.1013, -0.2619, 0.0479, -0.2569, 0.2743, -0.1011, -0.3908, -0.3008, 0.6985, -0.0357, 0.1680, -0.0261, -0.5456, -0.2874, 0.7292, 0.0873, -0.2436, -3.4014, 0.3122])" CHEMBL1536 ERGOCALCIFEROL C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C "tensor([-0.1882, 0.0336, 0.0504, 0.2995, 0.1923, -0.0858, -0.1521, 0.1857, 0.1541, 0.0939, -0.2971, 0.0449, 0.2122, -0.0701, -0.2229, -0.0137, -0.2030, 0.2126, -0.1293, -0.3003, -0.3588, 0.2781, 0.0479, 0.0223, 0.0944, -0.2948, -0.3233, 0.1465, 0.1904, 0.0042, -1.4174, 0.1539])" CHEMBL1537 AZLOCILLIN CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O "tensor([-0.1896, 0.0240, 0.1077, 0.2412, 0.0604, -0.0710, -0.0579, 0.2934, 0.2000, 0.2407, -0.3678, -0.0535, 0.5161, 0.1557, -0.2520, -0.0255, -0.3713, 0.1077, -0.2042, -0.1747, -0.1724, 0.3321, -0.1948, 0.0352, 0.0746, -0.2727, -0.2284, 0.5444, 0.3535, -0.1787, -2.2404, 0.1158])" CHEMBL1538 TENOFOVIR DISOPROXIL CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C "tensor([-0.0256, 0.1598, -0.0094, 0.3652, -0.0237, -0.0226, -0.1701, 0.3241, 0.0666, 0.2086, -0.0130, -0.1419, 0.4282, 0.1419, -0.1963, 0.0264, -0.3493, 0.2839, 0.0859, -0.3524, -0.1767, 0.4146, -0.1878, 0.1203, 0.1828, -0.1121, -0.2636, 0.5160, 0.1060, -0.4121, -2.0643, 0.0849])" CHEMBL1539 SULFADOXINE COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC "tensor([ 0.1356, 0.0334, 0.4031, 0.0891, 0.2148, -0.0535, 0.0168, 0.5870, 0.0893, 0.2682, -0.7531, -0.0627, 0.6695, 0.2534, -0.4164, -0.1462, -0.5134, 0.4452, 0.0863, -0.3690, -0.8034, 0.6756, -0.2607, -0.0069, -0.1497, -0.4118, 0.0778, 0.7811, 0.3691, -0.8965, -3.5049, 0.1429])" CHEMBL154 NAPROXEN COc1ccc2cc([C@H](C)C(=O)O)ccc2c1 "tensor([-0.4496, -0.0521, 0.4078, 0.2423, 0.2005, 0.0106, -0.2670, 0.5806, 0.0292, 0.0691, -0.9112, -0.0421, 0.9504, 0.1104, -0.4187, -0.2310, -0.4729, 0.4373, -0.2105, -0.4468, -0.6401, 1.1200, -0.2989, -0.0877, -0.0572, -0.6788, 0.1285, 0.8775, 0.2163, -0.6268, -4.3495, 0.2292])" CHEMBL1540 PENCICLOVIR Nc1nc(O)c2ncn(CCC(CO)CO)c2n1 "tensor([-8.3977e-02, 3.7473e-01, -1.3970e-01, 2.2686e-01, 3.1658e-01, -7.5126e-03, -1.3663e-01, 1.5526e-01, 4.5201e-01, -1.1930e-01, -1.4857e-01, 5.8761e-02, 1.6498e-01, 7.5247e-02, -1.9558e-01, -1.6883e-01, -1.5377e-01, 3.0846e-01, -9.5908e-02, -4.2681e-01, -4.4052e-01, 2.1547e-01, -1.8493e-01, 7.1092e-02, -2.9332e-02, -1.5037e-01, -1.4207e-01, 1.3890e-01, 1.3998e-01, 1.9087e-03, -2.4647e+00, 2.6979e-01])" CHEMBL1541 CEFIXIME C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1 "tensor([-0.2173, 0.0033, -0.0768, 0.2036, 0.0143, 0.0182, -0.0878, 0.2490, 0.1428, -0.0054, -0.4286, 0.0332, 0.2984, 0.2597, -0.1882, -0.0899, -0.2866, 0.3000, 0.0201, -0.0881, -0.2480, 0.2058, -0.2015, 0.1934, 0.1748, -0.1479, -0.2056, 0.4497, 0.1148, -0.0144, -1.3707, 0.0593])" CHEMBL154111 SALSALATE O=C(Oc1ccccc1C(=O)O)c1ccccc1O "tensor([ 9.0092e-02, 6.4580e-02, 7.9861e-02, -3.1838e-01, -1.0215e-02, 4.8696e-02, 1.6525e-01, 8.6646e-02, -3.8796e-02, -2.9283e-02, -2.9965e-01, -5.8960e-02, 1.0815e-01, 1.8151e-01, -6.4390e-02, 3.5017e-03, 1.5019e-01, -2.1093e-01, 2.7478e-02, 2.8696e-01, -1.3846e-01, 2.9381e-02, -6.8236e-02, 9.6595e-03, -1.6254e-01, 3.2975e-01, 2.4143e-01, -8.6267e-02, 1.5504e-01, -5.0319e-01, 2.5381e-02, -3.1379e-05])" CHEMBL1542 AZATHIOPRINE Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12 "tensor([-5.2318e-02, 1.9620e-01, 2.5063e-01, 1.7674e-01, -1.1833e-03, -1.1429e-01, -1.9063e-01, 7.3702e-01, 1.0005e-01, 1.9057e-01, -6.3400e-01, -8.4512e-02, 6.1664e-01, 1.4752e-01, -3.5138e-01, -6.2663e-02, -5.5108e-01, 3.1844e-01, -2.3538e-01, -4.2158e-01, -6.8249e-01, 5.9880e-01, -4.1033e-01, 1.1792e-01, -1.0428e-02, -4.4554e-01, -3.4438e-01, 8.1397e-01, 7.0830e-01, -7.1530e-01, -3.9306e+00, 2.9378e-01])" CHEMBL1544 LIOTHYRONINE N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O "tensor([-0.1148, -0.0864, 0.4882, 0.0980, 0.4451, 0.0329, 0.3079, 0.1600, 0.3226, -0.0437, -0.2468, 0.0281, 0.3386, 0.2120, -0.2920, -0.2806, -0.2139, 0.2345, 0.0692, -0.2178, 0.1417, 0.4703, -0.0345, -0.1722, -0.0446, -0.2297, 0.1852, 0.0995, 0.1503, 0.0070, -1.8340, 0.2525])" CHEMBL1546 HYDROXYAMPHETAMINE CC(N)Cc1ccc(O)cc1 "tensor([-0.4199, 0.1589, 1.1860, 0.8209, -0.1442, -0.1952, -0.1499, 0.7504, 0.4680, 0.3986, -0.9195, 0.0077, 1.5487, 0.4013, -0.5543, 0.0477, -0.8286, 0.6158, -0.4386, -0.7829, -0.0747, 1.6486, -0.4425, -0.0894, 0.2483, -1.2500, -0.6469, 0.9334, 0.6948, 0.2499, -6.9217, 0.4189])" CHEMBL1547 THIAMINE Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 "tensor([-0.1772, 0.2614, 0.8632, 0.8067, 0.0137, -0.2661, -0.1224, 0.3921, 0.3313, 0.3532, -0.5206, 0.0149, 0.9232, -0.0707, -0.4525, 0.0341, -0.8409, 0.4569, -0.2442, -0.4098, 0.2200, 1.0543, -0.4314, -0.1892, 0.3737, -0.6385, -0.6294, 0.3209, 0.3170, 0.1890, -4.1257, 0.2390])" CHEMBL1549 HYDROCORTISONE CYPIONATE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 "tensor([-0.2558, -0.0039, -0.0066, 0.3865, 0.1199, -0.1292, -0.2045, 0.2470, 0.0876, 0.0991, -0.3096, -0.0924, 0.3531, 0.0538, -0.3446, -0.0312, -0.3053, 0.2200, -0.1406, -0.3377, -0.2319, 0.4534, -0.0368, -0.0112, 0.0252, -0.2113, -0.2006, 0.3115, 0.0453, -0.0734, -1.9930, 0.0972])" CHEMBL1550 PHYTONADIONE CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O "tensor([-0.1545, 0.1044, 0.1678, 0.3937, -0.0696, -0.0036, 0.2139, 0.2867, 0.3061, 0.2163, -0.3287, 0.0374, 0.3728, 0.0293, -0.2494, -0.1107, -0.3506, 0.2904, -0.1579, -0.3538, 0.1704, 0.6432, -0.1798, -0.0521, 0.0690, -0.5514, -0.4326, 0.0420, 0.2044, 0.0903, -2.2063, 0.1241])" CHEMBL1551 URSODIOL C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C "tensor([-3.3262e-01, 2.0865e-01, -1.5176e-02, 3.8466e-01, -1.0532e-01, -1.5019e-01, -1.3673e-01, 4.2952e-01, 5.2552e-02, -9.1177e-02, -2.5118e-01, -1.1020e-03, 3.8056e-01, 9.0493e-02, -4.0197e-01, -2.3242e-02, -1.8673e-01, 1.2403e-01, -2.0035e-01, -5.8904e-01, -2.4494e-01, 6.0405e-01, 7.4004e-02, -1.1453e-01, -4.4601e-02, -3.5714e-01, -3.0013e-01, 3.4333e-01, 3.8954e-01, -1.2597e-01, -2.5319e+00, 2.0160e-01])" CHEMBL1551365 ETHYL NITRITE [SPIRIT] CCON=O "tensor([-3.6092e-01, 4.4845e-01, 2.6341e-01, 1.8204e+00, -8.5097e-01, -5.1376e-01, -1.5456e+00, 1.6657e+00, 3.7813e-01, 8.7676e-01, -1.5945e+00, 2.8547e-01, 3.1087e+00, 9.6621e-01, -1.5225e+00, 3.2522e-01, -1.1135e+00, 1.0066e+00, -1.4514e-01, -1.3373e+00, -6.9570e-01, 3.2239e+00, -9.6870e-03, 7.5297e-01, 4.2342e-01, -1.7669e+00, -1.1536e+00, 3.0759e+00, 6.1794e-01, -4.2417e-01, -1.6206e+01, 8.7122e-01])" CHEMBL1554 DACTINOMYCIN Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O "tensor([-0.1667, -0.0427, 0.0893, 0.1569, 0.1522, -0.0181, 0.1434, 0.1829, 0.0553, 0.2401, -0.1232, -0.0254, 0.1216, 0.1567, -0.1135, -0.0542, 0.0042, 0.0952, 0.0425, -0.3532, -0.0036, -0.0569, -0.1209, 0.0468, 0.0701, -0.0788, -0.0372, 0.2156, 0.3002, -0.0821, -0.6725, 0.0393])" CHEMBL1555 GALANTAMINE HYDROBROMIDE Br.COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2 "tensor([-0.1013, 0.2927, -0.0556, 0.1587, 0.1575, 0.2335, -0.2774, 0.1414, 0.0573, -0.0669, -0.1274, 0.0983, -0.0857, -0.0223, -0.0806, 0.0818, -0.1730, 0.3445, 0.0666, -0.1853, -0.1226, 0.1490, -0.3527, 0.0768, 0.1408, 0.1799, 0.0961, -0.1252, 0.0693, -0.1869, -0.8137, 0.1043])" CHEMBL1557 DOPAMINE HYDROCHLORIDE Cl.NCCc1ccc(O)c(O)c1 "tensor([-0.5128, 0.1795, 0.8046, 0.2273, 0.2340, 0.1241, 0.1796, -0.1244, 0.4288, -0.0969, -0.0706, 0.0753, 0.3620, 0.0793, -0.1056, 0.0823, -0.2016, 0.2857, 0.1510, -0.0466, 0.4761, 0.5006, -0.1912, -0.2225, 0.2458, -0.4439, -0.2000, -0.2733, 0.3423, 0.4852, -1.4198, 0.0589])" CHEMBL1558 PRAZOSIN HYDROCHLORIDE COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC.Cl "tensor([-0.0179, 0.1162, 0.0389, 0.0865, 0.0837, 0.0525, -0.1951, 0.2866, 0.1105, 0.1953, -0.4548, -0.0714, 0.4923, 0.2619, -0.2143, -0.1079, -0.3990, 0.3272, -0.0342, -0.3247, -0.4845, 0.5066, -0.2381, 0.0644, 0.0144, -0.2685, -0.0656, 0.4680, 0.2580, -0.2192, -2.5068, 0.1552])" CHEMBL1559 MICONAZOLE NITRATE Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O "tensor([ 0.0540, 0.0945, 0.0787, 0.0172, 0.0408, -0.1261, -0.1343, 0.0110, -0.1401, 0.2324, -0.2794, 0.1401, 0.1358, -0.0838, 0.1238, 0.0263, -0.0141, 0.1064, 0.0750, -0.0232, 0.0671, -0.0518, -0.0024, -0.1195, 0.1737, 0.1552, 0.0547, -0.2064, -0.1018, 0.1674, 0.0679, 0.0810])" CHEMBL1560 CAPTOPRIL C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O "tensor([-0.5989, 0.1070, -0.0811, 0.7184, -0.0543, -0.2245, -0.4528, 0.7278, 0.2716, 0.3235, -0.7588, -0.1199, 0.9814, 0.3334, -0.6001, -0.0851, -0.5060, 0.6516, -0.2932, -1.0086, -0.3844, 0.8763, -0.4473, 0.0705, -0.0127, -0.5281, -0.3331, 1.1387, 0.6738, -0.2245, -5.3677, 0.3859])" CHEMBL1560089 XANTHINOL NIACINATE CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.O=C(O)c1cccnc1 "tensor([-0.2292, 0.0854, -0.0858, 0.1888, 0.1739, -0.0248, -0.3300, 0.3494, 0.1656, 0.0109, -0.1135, -0.1655, 0.3773, 0.2271, -0.3601, -0.1195, -0.3437, 0.3524, -0.1261, -0.4314, -0.3491, 0.5480, -0.2961, 0.0963, 0.0761, -0.0343, -0.1638, 0.2496, 0.2381, -0.1115, -2.3536, -0.1366])" CHEMBL1561 MIGLITOL OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO "tensor([-0.0157, 0.1085, -0.1387, 0.1611, 0.2630, -0.1049, 0.0883, 0.0980, -0.0903, -0.0613, 0.2999, -0.0925, -0.1207, -0.1261, -0.2745, -0.0270, 0.1301, 0.0125, -0.0639, -0.3504, -0.3064, 0.2753, -0.0130, 0.0717, -0.1726, 0.1380, -0.0925, -0.1529, -0.0588, 0.0833, -1.0498, 0.0181])" CHEMBL1562610 MECLOFENAMATE SODIUM Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.O.[Na+] "tensor([-2.0797e-01, 8.5248e-02, 9.0280e-01, 4.0821e-01, 4.8966e-02, -2.4471e-01, 8.9220e-02, 3.5884e-01, 3.0828e-01, 2.2636e-01, -6.9809e-01, 2.1109e-02, 8.1463e-01, 1.2122e-01, -5.9530e-01, -5.4830e-02, -4.7641e-01, 3.7214e-01, -4.1428e-05, -3.3439e-01, 1.3152e-01, 9.2935e-01, -2.5527e-01, 4.0180e-03, -5.8055e-02, -6.4623e-01, -3.3206e-01, 3.1002e-01, 4.5651e-01, -6.9126e-02, -3.4833e+00, 1.3892e-01])" CHEMBL1563 DAUNORUBICIN HYDROCHLORIDE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl "tensor([-7.3923e-02, 1.4972e-01, -1.3876e-01, 1.8279e-01, 2.0681e-01, 9.0893e-02, -7.6195e-02, 3.3065e-01, 1.3368e-01, 1.8732e-01, -3.1562e-01, -1.3976e-01, 3.7393e-01, 7.3565e-02, -1.8370e-01, -6.6609e-02, -2.7716e-01, 2.1055e-01, 5.0950e-02, -2.2205e-01, -9.4264e-02, 5.6948e-01, -8.2141e-04, -2.8223e-03, -4.6025e-03, -3.1165e-01, -6.3157e-02, 2.7605e-01, 1.0504e-01, -3.7335e-01, -1.7902e+00, 7.7378e-02])" CHEMBL1564 DIPHENYLPYRALINE HYDROCHLORIDE CN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cl "tensor([-0.1834, 0.1912, 0.3304, 0.3070, -0.0559, -0.0706, -0.0138, 0.3791, 0.3445, 0.0438, -0.3935, -0.0204, 0.7080, 0.3380, -0.2151, -0.1859, -0.3160, 0.3388, -0.2056, -0.4403, -0.2764, 0.8605, -0.4572, 0.0700, -0.0598, -0.6341, -0.2918, 0.2357, 0.3584, 0.1651, -3.4022, 0.0609])" CHEMBL1565476 APAZONE CCCC1C(=O)N2C(N(C)C)=Nc3ccc(C)cc3N2C1=O "tensor([-0.0638, 0.0742, -0.0331, 0.1613, -0.2411, -0.0631, -0.3371, 0.3349, 0.0645, 0.2215, -0.7209, 0.1538, 0.6176, 0.2668, -0.3163, 0.0742, -0.2130, 0.2559, -0.2030, -0.2455, -0.3492, 0.7106, -0.1659, 0.1612, 0.0838, -0.4431, -0.1996, 0.7927, 0.3934, 0.1776, -3.5307, 0.3698])" CHEMBL1566 ACARBOSE C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O "tensor([-0.0786, -0.0309, -0.0336, 0.3347, 0.1813, -0.1929, -0.1205, 0.0704, -0.2040, 0.2429, -0.1925, 0.0621, 0.3108, 0.0117, -0.2334, 0.0445, -0.3228, 0.0637, -0.0087, -0.1815, -0.3027, 0.2942, 0.0692, -0.1271, -0.0892, -0.4248, -0.1655, 0.3439, 0.3104, -0.2007, -1.5080, -0.0365])" CHEMBL1567 SUNITINIB MALATE CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.O=C(O)C[C@H](O)C(=O)O "tensor([-0.0841, 0.1705, -0.0772, 0.1674, 0.0144, 0.0199, -0.1939, 0.2948, 0.0282, 0.1059, -0.3110, -0.0553, 0.4111, 0.0534, -0.2292, 0.1394, -0.3606, 0.2378, -0.0286, -0.1492, -0.0509, 0.6027, 0.0096, 0.1271, 0.0275, -0.1509, -0.0906, 0.2028, 0.1807, 0.1075, -1.9500, 0.0214])" CHEMBL1567328 OMEPRAZOLE MAGNESIUM COc1ccc2[n-]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Mg+2] "tensor([-0.1398, 0.1611, 0.3511, 0.2365, 0.1863, -0.0342, 0.0021, 0.1588, 0.1497, 0.1512, -0.2188, -0.1111, 0.3048, 0.1102, -0.1306, -0.0889, -0.3146, 0.2250, -0.1489, -0.2634, 0.0625, 0.4025, -0.3867, -0.0142, 0.1351, -0.1382, -0.0243, -0.0037, 0.3116, 0.1615, -1.3636, 0.0271])" CHEMBL15677 FENCLOFENAC O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl "tensor([ 0.0558, 0.1311, 0.7285, -0.1372, 0.0866, -0.0204, 0.4832, -0.0260, 0.0132, 0.1750, -0.3037, 0.0084, 0.1098, 0.1022, 0.0403, -0.0263, -0.0626, -0.1568, -0.0854, 0.2416, 0.0881, 0.1553, -0.0946, -0.1630, -0.1200, 0.2236, 0.2780, -0.2597, 0.0965, -0.1541, 0.0305, 0.0629])" CHEMBL1568057 METAPROTERENOL SULFATE CC(C)NCC(O)c1cc(O)cc(O)c1.CC(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O "tensor([ 1.1943e-02, -9.9419e-03, -2.0950e-01, 4.8129e-01, -3.2773e-02, -2.0939e-01, -2.0521e-01, 3.5481e-01, 1.9306e-01, 1.8048e-01, -4.0081e-01, 2.3380e-01, 4.9743e-01, 1.3376e-01, -2.8608e-01, -1.0237e-01, -2.9265e-01, 3.7328e-01, -1.1601e-01, -2.4062e-01, -2.6873e-01, 4.1147e-01, -1.8116e-01, 7.5506e-03, -4.4010e-04, -1.0103e-01, -2.0333e-02, 4.2514e-01, 1.8169e-01, 1.1560e-01, -2.0303e+00, 9.5795e-02])" CHEMBL1568276 NAFCILLIN SODIUM CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12.O.[Na+] "tensor([-0.0457, -0.1206, 0.1853, -0.0087, -0.0477, -0.0467, -0.1396, 0.3259, 0.0126, 0.2233, -0.3321, 0.1868, 0.4820, 0.1701, -0.2878, 0.0369, -0.0956, 0.1285, 0.0268, -0.3144, -0.3208, 0.3942, -0.0195, 0.1758, 0.0362, -0.3436, 0.0285, 0.6157, 0.3461, -0.3642, -2.4620, 0.1324])" CHEMBL1569 AMANTADINE HYDROCHLORIDE Cl.NC12CC3CC(CC(C3)C1)C2 "tensor([-0.3182, 0.4930, -0.2516, 0.0144, 0.1375, 0.0704, -0.1989, 0.1730, 0.3426, -0.0767, 0.1002, 0.4351, -0.0101, 0.0155, -0.1081, 0.0018, -0.2966, 0.2941, -0.2558, -0.0515, -0.3918, 0.3466, -0.0860, -0.1730, 0.4605, -0.2802, -0.1623, 0.0159, 0.1959, 0.1274, -1.4421, -0.0532])" CHEMBL1569487 LORNOXICAM CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O "tensor([-0.0393, 0.0768, 0.1188, 0.1687, 0.0465, -0.1054, -0.3039, 0.5035, 0.1969, -0.0490, -0.7792, -0.1176, 0.7009, 0.2140, -0.3732, -0.0505, -0.3828, 0.3607, 0.0223, -0.2808, -0.4823, 0.6776, -0.3081, 0.1874, -0.1392, -0.2651, -0.1429, 0.5555, 0.2347, -0.2815, -3.2047, 0.0888])" CHEMBL1570 SULFOXONE O=S(O)CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)O)cc2)cc1 "tensor([ 0.1734, -0.1131, 0.2631, -0.2022, 0.1978, -0.0331, 0.3334, 0.0435, -0.1649, 0.1140, 0.0937, 0.0487, 0.1408, 0.0865, -0.0575, -0.0053, 0.1229, 0.0452, 0.1409, -0.1272, -0.2629, -0.0475, 0.0014, -0.1950, -0.0610, 0.2796, 0.4124, 0.2108, -0.1350, -0.5835, 0.0788, -0.0340])" CHEMBL1571 TESTOLACTONE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CCC(=O)O2 "tensor([-0.3254, -0.0904, 0.0867, 0.5665, 0.1061, -0.1231, -0.3148, 0.3336, 0.2105, 0.0322, -0.4836, -0.2022, 0.5812, 0.3124, -0.4777, -0.1519, -0.3096, 0.3083, -0.1406, -0.4272, -0.2763, 0.7162, -0.0117, -0.1933, -0.0250, -0.3810, -0.3026, 0.5368, 0.2685, -0.1565, -3.2780, 0.2309])" CHEMBL157101 KETOCONAZOLE CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 "tensor([-0.1082, 0.0612, 0.0672, 0.1703, 0.1161, -0.0309, -0.1365, 0.2343, -0.0084, 0.1037, -0.1838, 0.0078, 0.4369, 0.1567, -0.2260, -0.0920, -0.2802, 0.2158, -0.0671, -0.3364, -0.3363, 0.4400, -0.1091, -0.0300, 0.1893, -0.2485, -0.0900, 0.4988, 0.0815, -0.2207, -1.9838, 0.1229])" CHEMBL157138 LISURIDE CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 "tensor([-0.0985, 0.0739, 0.0460, 0.2195, -0.0596, -0.0933, -0.3812, 0.3656, -0.0718, 0.1832, -0.4501, 0.0965, 0.6259, 0.0453, -0.4780, 0.1044, -0.1699, 0.2509, 0.0054, -0.2582, -0.2677, 0.7661, 0.0588, 0.1144, 0.1874, -0.3966, -0.1504, 0.6089, 0.1325, 0.1041, -3.0820, 0.1044])" CHEMBL1571863 ISOCONAZOLE Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1 "tensor([-0.0466, 0.1147, 0.1923, -0.0714, -0.0485, -0.0555, 0.1789, 0.0370, -0.1525, 0.2365, -0.1038, 0.0435, 0.1965, -0.0082, 0.0588, -0.0399, -0.0392, 0.0711, 0.0286, 0.0603, 0.2917, 0.1297, 0.1472, -0.1449, 0.1348, -0.0079, -0.1178, -0.4073, 0.0560, 0.2201, 0.0524, 0.0364])" CHEMBL1572 NETILMICIN CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O "tensor([-1.4725e-01, 1.5415e-01, -4.4505e-02, 3.9296e-01, 1.5827e-05, -1.1922e-01, -3.1050e-01, 3.1335e-01, -7.6753e-02, 3.2103e-01, -1.3006e-01, -2.0280e-03, 4.5919e-01, -1.2007e-01, -2.3702e-01, 1.4087e-01, -2.1216e-01, -1.3129e-02, -5.9888e-03, -2.2542e-01, -2.2810e-01, 4.0816e-01, 5.8851e-02, 9.4210e-02, 6.5696e-02, -3.7131e-01, -3.0209e-01, 4.6830e-01, 1.1059e-01, -4.4156e-02, -2.2844e+00, 1.3345e-01])" CHEMBL1574 PHENTERMINE CC(C)(N)Cc1ccccc1 "tensor([-0.3038, 0.2528, 1.0843, 0.9587, -0.0478, -0.1674, -0.2435, 0.6976, 0.6922, 0.4792, -0.9718, -0.1266, 1.5432, 0.4300, -0.5276, -0.1374, -0.8287, 0.4441, -0.2142, -0.5467, -0.2062, 1.5235, -0.6068, -0.0830, -0.0159, -1.1168, -0.7772, 0.7091, 0.6071, 0.1869, -6.9607, 0.2415])" CHEMBL1576 ETHINAMATE C#CC1(OC(N)=O)CCCCC1 "tensor([-0.2908, 0.0818, -0.0046, 0.2725, 0.1235, 0.0250, -0.2201, 0.1311, 0.1635, -0.0213, -0.3527, 0.0036, 0.2709, 0.1524, -0.1179, 0.1982, -0.3324, 0.3632, -0.1165, -0.1010, -0.0551, 0.0826, -0.2871, 0.2058, 0.2084, -0.0268, -0.1908, 0.3388, 0.0958, -0.2749, -1.4136, 0.1066])" CHEMBL1577 METHYCLOTHIAZIDE CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O "tensor([-0.1596, 0.1235, 0.1543, 0.4056, 0.2163, -0.1757, -0.3138, 0.4589, 0.2566, 0.1359, -0.5511, -0.1572, 0.7707, 0.3464, -0.3681, -0.2725, -0.3710, 0.4403, -0.1944, -0.5733, -0.4685, 0.6937, -0.2130, -0.0423, 0.0402, -0.3602, -0.0239, 0.7924, 0.1703, -0.3842, -3.7042, 0.0899])" CHEMBL15770 SULINDAC CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1 "tensor([-0.2354, -0.0979, 0.3271, 0.2872, 0.1233, -0.0191, -0.3377, 0.3448, 0.1818, 0.0800, -0.7287, 0.0092, 0.7584, 0.2159, -0.2617, -0.1643, -0.2760, 0.1710, -0.1709, -0.2791, -0.1845, 0.4815, -0.2114, -0.1592, 0.1582, -0.4965, -0.1095, 0.5526, 0.2168, 0.1286, -2.9218, 0.2794])" CHEMBL1578 ANISOTROPINE METHYLBROMIDE CCCC(CCC)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C.[Br-] "tensor([ 0.2150, 0.5206, 0.2876, 0.5862, -0.4023, -0.0134, -0.2243, 0.3158, -0.0384, 0.5122, -0.4557, 0.2670, 0.5006, 0.5681, -0.1902, 0.4599, -0.1477, 0.9347, 0.1251, -0.7452, -0.1114, 0.7621, 0.0571, -0.0549, -0.0226, -0.6299, -0.2918, 0.6966, 0.5178, -0.1075, -3.5942, 0.4294])" CHEMBL158 AZTREONAM C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O "tensor([-0.2698, 0.1024, -0.0776, 0.2071, -0.0324, -0.1641, -0.3261, 0.4121, 0.1344, 0.0195, -0.6186, -0.1426, 0.5899, 0.2030, -0.3871, 0.0781, -0.4715, 0.2895, -0.0550, -0.3043, -0.2224, 0.5288, -0.1706, 0.1200, 0.0525, -0.0233, -0.2539, 0.5525, 0.2754, -0.0682, -2.5650, 0.1431])" CHEMBL1580 PENTOSTATIN OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@@H]1O "tensor([-2.9362e-02, 1.8159e-01, -5.5088e-02, 2.3974e-01, 1.6881e-01, -2.4939e-01, 9.3529e-02, 1.0040e-01, -5.2936e-02, -6.1469e-03, 1.2229e-01, -1.0764e-01, -6.7544e-02, 1.8746e-05, -2.5403e-01, -5.5744e-02, -6.8352e-02, 1.4533e-01, 3.4769e-02, -2.9494e-01, -2.9112e-01, 1.7961e-01, 2.9995e-01, 1.1148e-02, -1.1906e-01, 3.1782e-01, 1.4166e-01, 3.1335e-02, 1.8916e-02, -5.6652e-02, -6.8573e-01, -4.4268e-02])" CHEMBL1581 PERINDOPRIL CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC "tensor([-0.2711, -0.0055, -0.1413, 0.4646, -0.2555, -0.0780, -0.1495, 0.5171, 0.0479, 0.2633, -0.2723, 0.0588, 0.4627, 0.0598, -0.4286, 0.1147, -0.1256, 0.2102, -0.0517, -0.5308, -0.1553, 0.3753, -0.1708, 0.2096, 0.0166, -0.3552, -0.1714, 0.6621, 0.3488, -0.0861, -2.9376, 0.3021])" CHEMBL1583 BACAMPICILLIN CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C "tensor([-0.1105, 0.3006, 0.1497, 0.1915, -0.0970, -0.1378, -0.2322, 0.1444, 0.1374, 0.2887, -0.3440, -0.1565, 0.4923, 0.3815, -0.1127, 0.0769, -0.3977, 0.1586, -0.1142, -0.1222, -0.1519, 0.5006, -0.0596, 0.2853, 0.2416, -0.1748, -0.1691, 0.4655, -0.1044, 0.0408, -2.4007, 0.0332])" CHEMBL1584 PIPERACETAZINE CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2 "tensor([-6.6409e-02, -5.9802e-02, 3.0619e-02, 1.4710e-01, 7.9870e-02, 1.7026e-02, -1.1690e-01, 3.1116e-01, 1.5169e-01, 2.1298e-01, -3.0181e-01, -4.4745e-02, 5.2369e-01, 2.1850e-01, -2.9413e-01, -1.2721e-01, -2.5231e-01, 2.0799e-01, -5.7653e-02, -4.1228e-01, -3.3477e-01, 4.1242e-01, -1.5246e-01, 8.5832e-05, 6.8628e-02, -4.5097e-01, -2.1792e-01, 5.2493e-01, 1.7477e-01, -3.2070e-01, -2.5385e+00, 1.3575e-01])" CHEMBL1585 PIPOBROMAN O=C(CCBr)N1CCN(C(=O)CCBr)CC1 "tensor([-0.1749, 0.0682, -0.2263, 0.2982, -0.0057, 0.0663, 0.0532, -0.0624, 0.0224, 0.2189, 0.1649, -0.2092, -0.0357, 0.0480, 0.1390, 0.0627, -0.1405, -0.0542, -0.0905, 0.0116, -0.0255, -0.0479, -0.0893, 0.0022, 0.1021, 0.5705, -0.0720, 0.0099, -0.3194, -0.0962, -0.0083, -0.0391])" CHEMBL1587 POLYTHIAZIDE CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O "tensor([-0.1526, 0.0789, 0.0728, 0.4307, 0.1797, -0.0741, -0.2222, 0.3638, 0.1843, 0.1247, -0.3353, -0.1216, 0.6045, 0.3078, -0.2501, -0.2389, -0.2425, 0.3292, -0.0524, -0.4914, -0.4034, 0.5258, -0.2124, -0.0355, 0.0844, -0.3058, -0.0357, 0.6845, 0.1098, -0.3108, -2.9427, 0.0619])" CHEMBL15870 INDOPROFEN CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 "tensor([-0.2194, 0.0723, 0.7355, 0.4719, -0.1654, -0.1442, 0.0705, 0.3890, 0.3603, 0.2022, -0.5947, 0.0549, 0.8794, 0.3798, -0.3193, -0.0942, -0.4497, 0.2698, -0.2305, -0.2780, 0.0952, 0.8714, -0.4133, -0.0176, 0.0611, -0.6634, -0.2428, 0.4788, 0.5433, 0.3103, -3.5268, 0.2789])" CHEMBL1588 THIAMINE Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.[Cl-] "tensor([-0.1730, 0.2852, 0.7895, 0.6708, 0.0137, -0.2249, -0.1284, 0.3474, 0.3002, 0.3595, -0.5755, 0.0609, 0.8996, -0.0235, -0.4118, 0.0090, -0.8845, 0.4147, -0.3105, -0.3576, 0.1758, 0.9719, -0.4830, -0.1722, 0.3206, -0.6034, -0.6313, 0.2982, 0.3231, 0.2074, -3.9023, 0.2542])" CHEMBL1589 ACETOHEXAMIDE CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 "tensor([-0.2377, -0.0561, 0.1054, 0.2545, 0.0656, -0.0921, -0.4216, 0.4287, 0.2448, 0.1479, -0.4601, -0.1836, 0.6710, 0.3022, -0.4882, -0.0330, -0.3001, 0.2627, -0.2081, -0.5798, -0.3507, 0.5308, -0.1673, -0.0372, 0.2444, -0.3821, -0.3134, 0.6705, 0.2233, -0.0727, -3.3880, 0.0779])" CHEMBL15891 LINDANE Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl "tensor([-0.1178, 0.1931, -0.2514, -0.3248, -0.1075, -0.3236, -0.0239, -0.0709, -0.5623, 0.5033, -0.4051, 0.1503, 0.1695, 0.0602, -0.0110, -0.0013, 0.0856, -0.1585, -0.0913, 0.1078, -0.0637, -0.1334, 0.0626, -0.1715, -0.1264, 0.1033, -0.1146, -0.4113, 0.0014, 0.2298, -0.0307, -0.1589])" CHEMBL159 VINBLASTINE CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 "tensor([-0.0164, 0.1369, 0.0949, 0.1632, -0.0614, -0.0198, -0.0256, 0.1957, 0.0202, 0.1416, -0.0699, 0.0833, 0.2701, -0.0173, -0.1272, 0.0873, -0.2269, -0.0391, -0.0896, -0.1620, -0.0591, 0.2671, -0.0569, 0.1283, 0.0776, -0.1861, -0.1788, 0.1731, 0.1724, 0.0311, -1.1986, 0.1206])" CHEMBL1590 PSEUDOEPHEDRINE CN[C@@H](C)[C@@H](O)c1ccccc1 "tensor([-0.2615, 0.1888, 0.4876, 0.6836, -0.1896, -0.3549, -0.2929, 0.6268, 0.5716, -0.3245, -0.7349, 0.0115, 1.5352, 0.4695, -0.5406, -0.0595, -0.6752, 0.2527, -0.5839, -0.6920, -0.3743, 1.1049, -0.4718, -0.1950, -0.2486, -1.1017, -0.5775, 0.8233, 0.7191, -0.1325, -6.2299, 0.0716])" CHEMBL1590946 CEFSULODIN SODIUM NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)[O-])[C@H]3SC2)cc1.[Na+] "tensor([-0.1138, 0.1500, 0.0957, 0.2518, 0.2067, -0.0386, -0.1726, 0.0279, 0.1894, 0.0595, -0.1703, -0.0581, 0.1823, 0.1700, 0.0198, -0.0885, -0.2455, 0.0882, 0.0148, 0.0391, -0.1305, 0.1721, -0.1453, 0.1120, 0.1337, -0.0660, 0.0779, 0.1124, -0.0779, 0.0997, -1.0643, 0.0729])" CHEMBL1591 DEMECLOCYCLINE CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12 "tensor([-0.2769, -0.0620, -0.0077, 0.2651, 0.2059, -0.0158, -0.2719, 0.3691, -0.0025, 0.0139, -0.5363, 0.0373, 0.4639, 0.1723, -0.1585, -0.0938, -0.2736, 0.2920, -0.1856, -0.2855, -0.2409, 0.4002, -0.2687, 0.1721, 0.1334, -0.2147, -0.0849, 0.3605, 0.2022, -0.1973, -2.2605, 0.0962])" CHEMBL1592 QUINAPRIL CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O "tensor([-0.1157, 0.1812, 0.6162, 0.4059, -0.1363, -0.1328, 0.1414, 0.3104, 0.2025, 0.2571, -0.2929, 0.1186, 0.5671, 0.1620, -0.1920, 0.0274, -0.2226, 0.0473, -0.0946, -0.2082, 0.1631, 0.4991, -0.2064, 0.1243, 0.0539, -0.4092, -0.2410, 0.1959, 0.2726, 0.2292, -2.3647, 0.1257])" CHEMBL1592101 BISMUTH SUBGALLATE C1=C(C=C2C(=C1O)O[Bi]O2)C(=O)O.O "tensor([-0.5173, 0.0704, 0.6372, 0.3541, 0.1266, 0.0281, 0.0209, 0.0946, 0.0076, -0.0206, -0.4913, 0.1840, 0.5837, 0.3295, -0.4138, 0.2521, -0.2819, 0.4898, -0.2801, -0.1319, -0.0709, 0.6843, -0.1835, 0.0766, 0.4911, -0.5228, -0.2333, 0.8060, 0.4101, 0.0945, -3.2068, -0.0663])" CHEMBL159226 MOXISYLYTE CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C "tensor([-0.1543, 0.1762, 0.1980, 0.4639, 0.1794, 0.0243, -0.2529, 0.4463, 0.1033, 0.2961, -0.4923, -0.1362, 0.7810, 0.2122, -0.3109, -0.0824, -0.4634, 0.3249, -0.0390, -0.5123, -0.4430, 0.7238, -0.1272, -0.0501, 0.1701, -0.4945, -0.1992, 0.8219, 0.2175, -0.5980, -3.6940, 0.2254])" CHEMBL1593558 DEBRISOQUIN SULFATE N=C(N)N1CCc2ccccc2C1.N=C(N)N1CCc2ccccc2C1.O=S(=O)(O)O "tensor([-0.0326, 0.0820, 0.5940, 0.1937, -0.0086, 0.0337, 0.2941, 0.0463, 0.2866, 0.0513, 0.0698, -0.0129, 0.1018, -0.0155, -0.0477, 0.0424, -0.1618, -0.0680, -0.0663, 0.0753, 0.3571, 0.1852, -0.2393, -0.0632, -0.0014, -0.0100, -0.1335, -0.3089, 0.0839, 0.1688, -0.3785, -0.0099])" CHEMBL1593906 LEVOPROPOXYPHENE NAPSYLATE CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C.O=S(=O)(O)c1ccc2ccccc2c1 "tensor([ 0.1509, -0.0062, 0.3424, -0.0372, -0.0406, 0.0495, 0.1754, 0.0678, 0.0975, 0.1110, -0.2417, 0.1400, 0.4963, 0.3248, -0.3205, -0.0767, -0.1958, 0.1536, 0.1048, -0.1216, -0.0677, 0.3958, 0.0651, -0.0489, -0.0956, -0.4272, -0.0772, 0.1517, 0.0758, -0.3189, -1.8865, -0.0488])" CHEMBL1594 PANTOTHENIC ACID CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O "tensor([-0.2430, 0.0486, 0.1111, 0.6984, -0.0274, -0.2078, -0.5725, 0.5498, 0.3607, 0.3935, -0.5518, -0.1505, 0.9473, 0.4786, -0.3850, -0.2885, -0.5734, 0.4449, -0.2483, -0.6216, -0.7246, 0.7249, -0.1828, 0.0607, 0.1018, -0.5543, -0.4605, 0.9910, 0.3055, -0.0648, -5.0703, 0.1665])" CHEMBL1595 DIHYDROCODEINE COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314 "tensor([-0.3435, 0.0390, -0.0284, 0.5069, 0.1043, 0.0447, -0.3860, 0.5533, 0.0577, 0.1999, -0.5150, -0.2214, 0.4759, 0.1551, -0.3793, -0.1114, -0.2847, 0.4518, -0.0516, -0.3269, -0.3468, 0.8182, -0.5193, 0.1611, 0.1018, -0.4945, -0.1879, 0.5561, 0.1876, -0.1512, -3.3342, 0.1163])" CHEMBL1596 CARBENICILLIN INDANYL CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O "tensor([-0.0724, -0.0489, 0.1665, 0.1482, 0.1487, -0.0397, 0.0985, 0.3318, 0.0750, 0.2267, -0.4948, 0.0839, 0.5013, 0.1410, -0.2307, -0.1104, -0.2916, 0.1413, -0.0884, -0.1267, -0.2373, 0.3751, -0.1323, -0.0264, -0.0258, -0.3512, -0.0829, 0.4804, 0.3095, -0.3476, -2.0192, 0.1521])" CHEMBL1597 DIMERCAPROL OCC(S)CS "tensor([ 0.0800, 0.2030, -0.2538, 0.2560, 0.3070, -0.1266, 0.1409, 0.3187, 0.4559, -0.2904, 0.2724, 0.2334, -0.0574, -0.0577, -0.3448, -0.2173, 0.0691, 0.1491, -0.4995, -0.6728, -0.4369, 0.3260, -0.1041, -0.2395, -0.2471, 0.5979, 0.1898, -0.2125, -0.0973, 0.0646, -2.7143, 0.1478])" CHEMBL1599 CEPHAPIRIN CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1 "tensor([-0.1080, 0.1019, 0.1420, 0.3631, 0.1521, -0.0304, -0.1673, 0.4131, 0.0845, 0.3165, -0.4193, -0.0909, 0.5616, 0.2690, -0.1387, -0.0577, -0.4525, 0.2018, 0.0204, -0.1699, -0.4367, 0.4084, -0.2435, 0.0876, 0.0878, -0.2382, -0.1224, 0.7272, 0.1313, -0.4933, -2.5814, 0.1244])" CHEMBL1599768 PYRANTEL PAMOATE CN1CCCN=C1/C=C/c1cccs1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O "tensor([-0.0935, -0.0344, 0.1325, 0.1790, 0.0947, -0.0194, -0.1086, 0.2109, 0.1619, 0.0342, -0.3609, -0.0232, 0.3784, 0.1111, -0.1771, -0.0881, -0.2802, 0.2161, -0.0644, -0.0631, 0.0435, 0.6066, -0.1522, -0.0256, 0.0781, -0.3001, -0.1108, 0.1522, 0.0941, 0.0566, -1.6260, 0.0449])" CHEMBL16 PHENYTOIN O=C1N=C(O)NC1(c1ccccc1)c1ccccc1 "tensor([ 0.0374, -0.0774, -0.1266, -0.4954, -0.0827, 0.0330, -0.0039, 0.0641, 0.0019, -0.1627, -0.1579, -0.1331, 0.1122, 0.3012, -0.0758, 0.0613, 0.1175, -0.1153, 0.0109, 0.2149, -0.0066, 0.1580, -0.0942, -0.0042, 0.0444, 0.3480, 0.0455, -0.2605, 0.0660, 0.0257, -0.0129, -0.0664])" CHEMBL160 CYCLOSPORINE C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C "tensor([-0.0149, -0.0530, -0.0999, 0.1135, -0.0183, 0.0503, 0.0505, 0.0987, -0.0066, 0.1169, -0.0219, 0.1031, -0.0092, 0.2025, -0.0776, -0.0821, -0.0181, 0.0949, -0.0045, -0.3903, -0.1812, 0.0168, -0.0848, -0.0210, 0.0879, -0.1000, -0.0650, 0.2913, 0.4597, -0.1927, -0.7129, 0.1036])" CHEMBL1601 CEFONICID O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12 "tensor([ 0.1330, 0.0815, 0.0239, 0.0945, 0.1609, -0.0437, 0.1020, -0.0634, -0.0466, 0.1325, -0.0260, 0.0347, 0.1328, 0.0013, 0.1016, 0.1229, -0.0652, -0.0583, 0.0631, 0.0513, -0.0180, 0.0517, -0.0441, 0.0286, 0.1042, 0.2320, 0.0068, -0.0229, -0.1727, -0.0763, 0.1126, -0.0636])" CHEMBL1601669 ALFACALCIDOL C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C[C@@H](O)C[C@@H]1O "tensor([-8.7486e-02, 8.9661e-02, 2.4444e-02, 3.3517e-01, 5.9951e-02, -3.4830e-02, -1.4681e-01, 1.3616e-01, 2.2998e-01, -1.0669e-02, -2.5756e-01, -2.6682e-02, 2.0804e-01, 1.1564e-03, -1.5391e-01, 6.5137e-02, -2.0900e-01, 2.9427e-01, -1.2674e-01, -2.9841e-01, -2.5925e-01, 2.5880e-01, -6.0148e-02, 4.1144e-02, 2.4318e-02, -3.0299e-01, -3.1454e-01, 1.9549e-01, 8.4230e-02, -8.0353e-02, -1.4096e+00, 2.9768e-01])" CHEMBL1604 CEPHRADINE CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1 "tensor([-0.2819, 0.1641, 0.0189, 0.4350, 0.1714, -0.1365, -0.4664, 0.4416, 0.2145, 0.3688, -0.6375, -0.0323, 0.5834, 0.2051, -0.2351, -0.0677, -0.4941, 0.2973, -0.2196, -0.2630, -0.3712, 0.4997, -0.2897, 0.1151, 0.2525, -0.2717, -0.1988, 0.6819, 0.0879, -0.0882, -3.0526, 0.1204])" CHEMBL1605 CEFTIBUTEN Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1 "tensor([-0.1995, 0.1061, 0.0073, 0.2895, 0.3203, -0.0089, -0.2689, 0.2648, 0.2013, -0.0809, -0.3156, 0.1220, 0.1708, 0.0024, -0.0927, -0.0439, -0.1222, 0.1046, 0.0796, -0.1518, -0.2913, 0.0838, -0.2258, 0.0921, 0.0582, 0.0267, 0.0041, 0.1706, 0.0900, -0.0590, -1.5489, 0.1876])" CHEMBL1607 TOPOTECAN HYDROCHLORIDE CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl "tensor([-5.5089e-02, 1.8797e-01, 7.1851e-02, 4.0393e-01, -5.5033e-02, -4.7283e-02, -2.0848e-01, 3.4183e-01, 1.9171e-01, 2.5117e-01, -3.2015e-01, 1.0307e-01, 4.9622e-01, 2.5098e-01, -2.0013e-01, -1.4886e-04, -2.5620e-01, 8.1196e-02, -4.0175e-02, -2.7247e-01, -3.0068e-02, 3.3190e-01, -5.1973e-02, 1.0605e-01, 8.2600e-02, -1.8361e-01, -1.6436e-01, 4.7746e-01, 2.1564e-01, 5.8422e-02, -2.3607e+00, 2.6451e-01])" CHEMBL1607273 CETIRIZINE HYDROCHLORIDE Cl.Cl.O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 "tensor([-0.0101, 0.1032, 0.2869, 0.1788, 0.0723, -0.0269, 0.0646, -0.0454, 0.0019, -0.0216, 0.1046, 0.0503, 0.2087, 0.1115, 0.0185, 0.0497, -0.1872, 0.1533, 0.1345, -0.1006, 0.0146, 0.2548, -0.1348, 0.0532, 0.1617, -0.1370, -0.0945, -0.0508, -0.0188, 0.1720, -0.4809, 0.0220])" CHEMBL16073 PHENACETIN CCOc1ccc(NC(C)=O)cc1 "tensor([ 0.0102, 0.0991, 0.4835, 0.2682, -0.1296, -0.1536, -0.3152, 0.6941, 0.0346, 0.3661, -0.8414, 0.1506, 1.1562, 0.4804, -0.6499, 0.2116, -0.5201, 0.3799, -0.0226, -0.5049, -0.5474, 1.2525, 0.0136, 0.1613, 0.1453, -0.6872, -0.1211, 1.4333, 0.2172, -0.7262, -6.1149, 0.3238])" CHEMBL1607480 OXYTETRACYCLINE HYDROCHLORIDE CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.Cl "tensor([-0.2654, 0.0898, 0.0100, 0.3482, 0.2172, -0.1463, -0.2702, 0.2805, 0.1234, -0.0404, -0.4514, 0.0102, 0.4837, 0.1348, -0.1445, 0.0213, -0.2214, 0.1881, -0.1967, -0.3261, -0.2140, 0.3568, -0.1389, 0.1432, 0.1334, -0.1318, -0.0080, 0.2839, 0.2481, -0.2138, -2.0923, 0.0139])" CHEMBL16080 TRICHLOROETHANE CC(Cl)(Cl)Cl "tensor([ -0.9155, 0.3908, 0.3436, 1.8366, 0.0867, -0.2505, -1.6948, 1.7383, 0.9359, 0.8387, -2.0244, -0.3946, 2.9474, 0.9228, -1.3346, -0.4017, -1.5834, 1.1533, -0.5905, -1.6063, -1.3687, 2.8531, -0.9453, 0.0418, 0.4294, -1.7882, -1.3779, 2.7188, 1.1308, -0.5850, -15.5070, 0.8066])" CHEMBL1609 MANDELIC ACID O=C(O)C(O)c1ccccc1 "tensor([ 0.0520, 0.0888, 0.3241, -0.1811, -0.0448, -0.0330, 0.1878, 0.0179, 0.1228, 0.1090, -0.1345, -0.0293, 0.1462, 0.1582, 0.1698, 0.0722, -0.0342, -0.1838, -0.1550, 0.3505, 0.1852, 0.2136, -0.2239, -0.1505, -0.0332, 0.5182, 0.0712, -0.5161, 0.0091, 0.1594, -0.1272, 0.0070])" CHEMBL161 CEFTRIAXONE CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1 "tensor([-0.1332, 0.1146, -0.0410, 0.2372, 0.1567, -0.0819, -0.3208, 0.3117, 0.0955, 0.0457, -0.4355, -0.0769, 0.4390, 0.2056, -0.1780, 0.0182, -0.3370, 0.2462, -0.0450, -0.3102, -0.2196, 0.4166, -0.3057, 0.1966, 0.1596, 0.0089, -0.1359, 0.4517, 0.0303, -0.0916, -1.9685, 0.0123])" CHEMBL1611 PHENYTOIN SODIUM O=C1N=C([O-])NC1(c1ccccc1)c1ccccc1.[Na+] "tensor([ 0.0298, 0.0269, -0.0702, -0.2724, 0.0836, -0.0702, -0.1333, 0.0778, -0.0485, 0.0483, -0.2097, 0.0064, -0.0626, 0.1635, -0.0229, 0.0549, -0.0114, -0.0591, 0.0071, 0.1093, -0.0603, 0.1256, -0.1093, -0.0047, 0.1694, 0.4071, 0.0881, -0.2293, 0.0413, 0.0353, 0.0098, -0.0367])" CHEMBL1614 DESLANOSIDE C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@]4(C)[C@H]5C[C@@H](O)[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@@H]4C3)O[C@@H]2C)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1 "tensor([-0.1078, -0.0167, -0.0257, 0.2237, 0.0338, -0.0197, -0.1266, 0.2511, -0.1814, 0.2398, -0.0629, -0.0746, 0.0412, -0.0206, -0.2306, 0.0100, -0.1359, 0.0480, 0.1368, -0.2130, -0.2329, 0.1800, -0.0910, 0.0190, 0.0584, -0.3345, -0.1289, 0.1434, 0.1407, -0.1287, -0.9520, 0.1448])" CHEMBL1614637 PHENETHICILLIN CC(Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 "tensor([-0.0486, -0.1247, 0.1576, 0.1151, -0.0439, -0.1656, -0.0688, 0.5134, 0.1427, 0.2711, -0.4094, 0.1748, 0.5993, 0.3854, -0.2987, -0.1146, -0.2775, 0.2416, -0.0385, -0.4650, -0.5482, 0.4343, -0.2415, 0.1219, 0.0441, -0.3376, 0.0107, 0.7639, 0.6140, -0.4300, -2.9539, 0.1782])" CHEMBL1615350 CLOMACRAN CN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21 "tensor([-0.1937, 0.0627, 0.3673, 0.2208, 0.0167, -0.0072, -0.0841, 0.4188, 0.2337, 0.0626, -0.5491, -0.0552, 0.7156, 0.1960, -0.3243, -0.1727, -0.3348, 0.3336, -0.2153, -0.4358, -0.4212, 0.8376, -0.3364, -0.0256, -0.1033, -0.6246, -0.0647, 0.5289, 0.3528, -0.2154, -3.5465, 0.1646])" CHEMBL1615369 DABIGATRAN ETEXILATE MESYLATE CCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.CS(=O)(=O)O "tensor([-0.1319, -0.0254, 0.0700, 0.1527, 0.1001, 0.0548, -0.0142, 0.2090, -0.0256, 0.1577, -0.2343, -0.0870, 0.2779, 0.1766, -0.1794, -0.0063, -0.1017, 0.1114, 0.0376, -0.2036, -0.2235, 0.2139, -0.0931, 0.1108, -0.0845, -0.0400, 0.0089, 0.3324, 0.0506, -0.3711, -1.4329, -0.0222])" CHEMBL1615371 LEVOMEFOLATE CALCIUM CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1.[Ca+2] "tensor([-0.1329, -0.1071, -0.0067, 0.3690, 0.1566, -0.1155, -0.3207, 0.3361, 0.1127, 0.0243, -0.4768, 0.0077, 0.3027, 0.1473, -0.3736, -0.0846, -0.2274, 0.2541, -0.0377, -0.3732, -0.2013, 0.4882, -0.1635, 0.0663, 0.1475, -0.0637, -0.1062, 0.3859, 0.2596, -0.0989, -2.0771, -0.0241])" CHEMBL1615372 LURASIDONE HYDROCHLORIDE Cl.O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1 "tensor([ 0.1481, 0.1692, -0.0463, 0.1118, -0.0304, 0.0081, 0.0495, 0.0484, -0.0819, 0.0048, -0.0443, -0.0347, -0.0627, -0.0025, -0.0898, 0.1084, -0.0872, 0.1542, 0.2168, -0.1184, -0.1553, 0.1647, -0.1608, 0.1604, -0.0966, -0.0912, -0.1471, 0.0942, 0.0521, -0.2657, -0.3302, 0.1822])" CHEMBL1615374 VILAZODONE HYDROCHLORIDE Cl.N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1 "tensor([ 0.0061, -0.0512, 0.0869, -0.0611, 0.0948, 0.0832, -0.0053, 0.0330, -0.1842, -0.0661, -0.1721, 0.0423, 0.1126, -0.1041, -0.0767, 0.1144, -0.1465, 0.1778, 0.0999, -0.0352, -0.2260, 0.2049, 0.0239, 0.0140, 0.1004, -0.1373, -0.0157, 0.1158, -0.0325, -0.1614, -0.3597, 0.1005])" CHEMBL1615438 LEVOCABASTINE C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1 "tensor([-0.1590, -0.0421, 0.0124, 0.1436, 0.0277, 0.0725, -0.2735, 0.4363, 0.0497, 0.0509, -0.3574, -0.0716, 0.5923, 0.1276, -0.2776, 0.0411, -0.1920, 0.2879, -0.0753, -0.3610, -0.2005, 0.3938, -0.1910, -0.0753, 0.0368, -0.3280, -0.1575, 0.3927, 0.2775, -0.1187, -2.3134, 0.2160])" CHEMBL1615439 PHENDIMETRAZINE C[C@H]1[C@H](c2ccccc2)OCCN1C "tensor([-0.4056, 0.2800, 0.3510, 0.6595, -0.1021, -0.2720, -0.3757, 0.5999, 0.2506, 0.2994, -0.6476, -0.1543, 1.2395, 0.2850, -0.4677, -0.0135, -0.6147, 0.4646, -0.1381, -0.7165, -0.3966, 1.2312, -0.3148, 0.0058, -0.0721, -0.8401, -0.4235, 0.7649, 0.6271, 0.0384, -5.3389, 0.3057])" CHEMBL1615779 IOBENGUANE I 131 N=C(N)NCc1cccc([131I])c1 "tensor([-0.0465, -0.0420, 0.9867, 0.0639, 0.2024, -0.1485, 0.3903, 0.0724, 0.3284, -0.0748, -0.1261, 0.0435, 0.1052, 0.1162, -0.3333, -0.0550, -0.1564, 0.0091, -0.0764, -0.1635, 0.2792, 0.4821, -0.1321, -0.1737, -0.0952, 0.1657, 0.0543, -0.4182, 0.0871, 0.4809, -1.2598, -0.0104])" CHEMBL1615807 INDOCYANINE GREEN CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2ccc3ccccc3c21 "tensor([ 0.0037, -0.0675, 0.0869, 0.0708, 0.1303, 0.0583, -0.0748, 0.1487, 0.0239, 0.1648, -0.2823, 0.0238, 0.2810, 0.0751, -0.1183, 0.0125, -0.0742, 0.0766, 0.1339, -0.2025, -0.2464, 0.2909, -0.1483, 0.0065, 0.0679, -0.2647, -0.0705, 0.3263, 0.0303, -0.3569, -1.3051, 0.0672])" CHEMBL1616 APOMORPHINE HYDROCHLORIDE CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl "tensor([-0.3227, -0.0523, 0.4967, 0.6418, 0.1725, -0.0539, -0.1769, 0.5361, 0.3086, 0.2571, -0.6778, 0.0482, 0.7037, 0.1414, -0.2956, -0.2408, -0.4311, 0.3943, -0.1223, -0.3193, -0.0807, 0.7866, -0.4777, -0.0299, 0.0976, -0.5552, -0.2315, 0.3460, 0.2984, 0.1254, -3.5408, 0.1344])" CHEMBL1616046 HYPOCHLOROUS ACID OCl "tensor([ 0.0735, -0.2147, 0.0592, 0.7648, 0.7582, -0.0568, -0.4701, 0.8860, 1.3038, -0.7406, -0.5206, -0.1962, -0.3501, -0.0975, -1.1758, -0.2278, -0.5252, 0.2307, -0.5359, -0.7006, -0.6431, 1.2756, -0.5505, -0.3506, -0.5732, 2.2182, 0.6921, -0.5900, -0.3150, -0.1267, -8.4404, 0.8414])" CHEMBL1616951 CANRENOATE C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)CCC(=O)O "tensor([-0.3065, -0.0605, 0.0918, 0.4817, 0.0608, -0.1519, -0.2647, 0.3703, 0.1528, 0.0033, -0.4031, -0.1116, 0.4917, 0.1793, -0.5234, -0.1358, -0.2926, 0.2896, -0.1522, -0.4048, -0.2650, 0.6418, 0.0300, -0.1270, -0.0338, -0.2844, -0.1595, 0.4290, 0.2184, -0.0966, -2.7341, 0.1746])" CHEMBL1617 RIFAXIMIN CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C "tensor([ 0.0771, 0.0203, -0.0429, 0.0044, 0.2976, -0.0628, 0.0858, 0.1308, 0.0500, 0.0540, -0.3437, -0.0696, 0.2818, 0.2016, -0.1311, 0.0504, -0.2216, 0.1396, 0.0275, -0.1107, -0.1320, 0.2923, 0.0224, -0.0289, -0.0692, -0.2088, -0.0348, 0.2452, 0.0382, -0.3194, -1.1036, -0.0090])" CHEMBL1618 CEFAMANDOLE NAFATE Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@H]2SC1.[Na+] "tensor([-2.5553e-01, 1.4575e-01, 1.2043e-01, 3.2288e-01, -1.1287e-03, -1.1874e-01, -2.1699e-01, 2.7259e-01, 2.1042e-01, 9.5890e-02, -3.0869e-01, -1.3068e-01, 4.8681e-01, 1.9682e-01, -1.2311e-01, -1.0618e-01, -3.8224e-01, 2.1555e-01, -1.5054e-01, -1.7621e-01, -1.2601e-01, 3.8041e-01, -2.6709e-01, 1.4611e-01, 1.2657e-01, -1.7207e-01, -1.7006e-01, 4.6088e-01, 7.0071e-02, -8.6035e-02, -2.1058e+00, 6.5361e-02])" CHEMBL1618018 HOMATROPINE CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(O)c1ccccc1)C2 "tensor([-0.2939, 0.1940, 0.2374, 0.4637, 0.0442, -0.0367, -0.3397, 0.5521, 0.2090, 0.1234, -0.5552, -0.1147, 0.6325, 0.1717, -0.3042, -0.1696, -0.4700, 0.3111, -0.1659, -0.4195, -0.3003, 0.9743, -0.3382, 0.0171, 0.1683, -0.5473, -0.3471, 0.3520, 0.3359, -0.1217, -3.7300, 0.0728])" CHEMBL1618102 BUTYLSCOPOLAMINE CCCC[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21 "tensor([-0.1458, 0.2364, 0.1555, 0.3359, -0.0502, -0.1150, -0.2384, 0.3611, -0.0320, 0.2842, -0.3746, 0.1233, 0.5332, 0.0178, -0.2538, 0.0863, -0.2428, -0.0112, -0.0389, -0.3686, -0.1792, 0.6586, 0.0169, 0.1710, 0.2350, -0.5431, -0.3806, 0.3170, 0.1166, 0.0154, -2.9947, 0.1186])" CHEMBL1619 CLADRIBINE Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 "tensor([-0.0730, 0.3831, -0.1129, 0.2776, 0.2612, -0.0280, -0.1582, 0.2151, 0.2264, -0.1993, -0.2567, -0.0393, 0.1798, -0.0090, -0.2701, -0.1977, -0.0703, 0.2656, 0.0485, -0.1970, -0.4226, 0.4376, -0.1296, 0.0777, -0.1526, -0.1928, -0.0992, 0.0894, 0.1727, 0.0281, -2.2652, 0.2914])" CHEMBL1619528 PIPENZOLATE CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1 "tensor([ 0.0138, -0.0153, -0.0937, 0.1551, -0.1887, -0.0764, -0.3077, 0.3251, 0.0479, 0.0191, -0.3865, 0.0803, 0.6794, 0.2567, -0.3211, 0.0801, -0.1497, 0.1346, 0.0408, -0.2189, -0.1617, 0.6694, -0.0869, 0.1892, 0.0912, -0.4702, -0.2491, 0.4789, 0.1388, -0.0161, -2.9944, 0.1473])" CHEMBL1619785 TALAMPICILLIN CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21 "tensor([-0.1292, 0.0257, 0.0791, 0.1174, 0.0458, -0.0662, -0.0394, 0.2408, 0.1773, 0.1419, -0.4420, -0.0409, 0.5898, 0.2214, -0.2063, -0.0846, -0.2795, 0.0789, -0.1574, -0.1218, -0.1727, 0.3547, -0.1807, 0.0452, -0.0063, -0.3134, -0.1839, 0.4467, 0.3097, -0.1003, -2.1023, 0.1351])" CHEMBL1620 DIPHENHYDRAMINE HYDROCHLORIDE CN(C)CCOC(c1ccccc1)c1ccccc1.Cl "tensor([-1.6422e-01, 1.6021e-01, 1.9719e-01, 4.7941e-01, 1.2403e-01, -1.2694e-01, -3.1138e-01, 4.5414e-01, 2.6087e-01, 1.9673e-01, -4.9315e-01, -9.3169e-04, 6.4817e-01, 2.9513e-01, -2.7030e-01, -1.7089e-01, -3.8248e-01, 4.5245e-01, -7.4247e-02, -5.4526e-01, -4.1711e-01, 9.0853e-01, -4.5885e-01, 9.1278e-02, 8.8929e-02, -5.2087e-01, -2.1799e-01, 3.9845e-01, 2.9668e-01, 9.7524e-02, -3.7621e+00, 6.3298e-02])" CHEMBL162036 BENORILATE CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1 "tensor([-0.1024, 0.0599, 0.1998, 0.0722, 0.0116, -0.0988, -0.3164, 0.3583, 0.2422, 0.0598, -0.5968, -0.1643, 0.7425, 0.4460, -0.3942, -0.1117, -0.3780, 0.1654, -0.1747, -0.2605, -0.3905, 0.6461, -0.2142, -0.0425, 0.0909, -0.3134, -0.1187, 0.7660, 0.2933, -0.3295, -3.2041, 0.1450])" CHEMBL1621 PALIPERIDONE Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O "tensor([-0.1403, 0.0935, 0.1191, 0.2822, 0.0325, -0.0625, -0.1782, 0.2639, 0.1380, 0.1638, -0.3545, -0.0493, 0.4575, 0.1341, -0.2011, 0.0100, -0.3758, 0.1977, -0.1613, -0.3693, -0.2812, 0.5191, -0.1767, 0.0245, 0.1387, -0.3044, -0.3066, 0.4065, 0.1424, 0.0942, -2.3388, 0.1228])" CHEMBL1621597 IPRATROPIUM CC(C)[N+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2 "tensor([-0.1287, 0.2293, 0.2074, 0.3985, -0.0734, -0.1380, -0.3443, 0.4430, 0.1395, 0.1750, -0.4653, 0.0082, 0.6046, 0.0756, -0.2653, -0.0230, -0.3979, 0.1803, -0.1199, -0.3838, -0.1734, 0.7313, -0.0955, 0.0279, 0.2153, -0.5201, -0.4298, 0.3566, 0.2843, -0.0923, -3.0870, 0.1495])" CHEMBL1622 FOLIC ACID Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 "tensor([-0.0669, -0.0158, 0.0161, 0.0547, 0.1435, -0.0022, -0.0571, 0.2363, 0.0947, -0.2395, -0.2050, 0.0513, 0.1883, 0.0656, -0.2180, -0.1070, -0.1636, 0.1045, -0.0421, -0.1281, -0.2564, 0.1842, -0.0192, 0.0191, 0.0208, 0.0055, -0.0383, 0.1783, 0.1373, -0.1083, -1.2581, 0.1719])" CHEMBL1623 MECLIZINE Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1 "tensor([-0.2477, 0.1113, 0.9014, 0.3804, 0.0091, -0.0903, 0.2417, 0.1754, 0.1942, 0.1598, -0.3021, 0.0879, 0.7168, 0.1613, -0.2201, -0.0807, -0.4008, 0.2876, -0.0441, -0.3375, 0.2505, 0.8373, -0.4049, -0.0709, 0.1478, -0.6106, -0.3804, 0.0200, 0.2073, 0.3774, -2.6069, 0.1844])" CHEMBL1623992 PIPERIDOLATE CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 "tensor([-0.0073, 0.1308, 0.3124, 0.3127, -0.2704, -0.1161, -0.0640, 0.3290, 0.2029, 0.1613, -0.3502, 0.1248, 0.7285, 0.3073, -0.2330, 0.0496, -0.3247, 0.1361, -0.1075, -0.1647, -0.0224, 0.7708, -0.1706, 0.1700, 0.0378, -0.5452, -0.3402, 0.3897, 0.2178, 0.1577, -3.2596, 0.1911])" CHEMBL1624 LEVOTHYROXINE N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O "tensor([-8.2247e-02, -8.4712e-02, 4.0609e-01, 1.1352e-01, 4.8003e-01, 4.2129e-02, 3.1735e-01, 1.6459e-01, 3.2578e-01, -2.1850e-02, -2.4325e-01, 2.0666e-03, 3.1872e-01, 2.3621e-01, -2.4744e-01, -2.6445e-01, -2.3588e-01, 2.5493e-01, 8.2605e-02, -2.2760e-01, 1.9664e-01, 4.6259e-01, 6.5925e-04, -1.8305e-01, -2.6230e-02, -2.1979e-01, 1.8391e-01, 1.0544e-01, 1.2962e-01, 1.5099e-02, -1.7513e+00, 2.5903e-01])" CHEMBL1624126 XANTHINOL CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C "tensor([-0.2834, 0.1653, -0.0125, 0.4602, 0.0787, -0.1903, -0.4295, 0.5141, 0.2367, 0.0853, -0.1675, -0.1119, 0.5171, 0.2135, -0.4458, -0.0881, -0.4238, 0.4446, -0.1922, -0.6435, -0.3763, 0.6879, -0.2816, 0.0989, 0.1618, -0.1870, -0.2780, 0.6265, 0.2729, -0.1918, -3.3844, -0.0574])" CHEMBL1625 OXYBENZONE COc1ccc(C(=O)c2ccccc2)c(O)c1 "tensor([-0.2053, -0.0981, 0.2329, 0.1479, 0.2087, -0.0158, -0.2523, 0.6373, 0.1166, -0.0224, -0.8574, -0.1039, 1.0146, 0.3230, -0.4932, -0.1958, -0.4255, 0.4564, -0.0436, -0.3634, -0.5715, 1.0722, -0.3252, 0.0581, -0.0651, -0.6752, -0.0785, 0.7076, 0.3268, -0.6460, -4.3812, 0.1211])" CHEMBL1625607 MEBHYDROLIN CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1 "tensor([-0.2254, 0.0691, 0.4906, 0.4512, 0.0101, -0.0469, -0.0847, 0.4204, 0.3796, 0.0560, -0.5152, -0.1320, 0.8335, 0.3397, -0.2696, -0.1901, -0.2412, 0.2861, -0.1314, -0.3594, -0.1541, 0.7955, -0.4358, 0.0348, -0.1218, -0.6505, -0.2853, 0.3142, 0.3939, 0.1524, -3.5595, 0.0434])" CHEMBL1626 CLEMASTINE CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 "tensor([-0.1377, -0.0906, -0.0716, 0.1197, 0.0905, 0.0840, -0.1953, 0.3513, 0.0839, -0.0103, -0.5079, -0.2394, 0.6969, 0.1275, -0.3216, -0.0525, -0.1680, 0.4255, -0.0832, -0.5013, -0.3270, 0.7080, -0.1895, 0.0528, 0.0903, -0.5940, -0.2721, 0.3697, 0.1486, -0.0976, -3.1030, 0.0968])" CHEMBL1626223 PYRANTEL CN1CCCN=C1/C=C/c1cccs1 "tensor([-0.3116, 0.1106, 0.3214, 0.6588, 0.0472, -0.0953, -0.4366, 0.6428, 0.3927, 0.1855, -0.6358, -0.1783, 1.0519, 0.2954, -0.4140, -0.1956, -0.8155, 0.5208, -0.1949, -0.6260, -0.4250, 1.2841, -0.5555, 0.1390, 0.0909, -0.7405, -0.4884, 0.5745, 0.3270, -0.0600, -5.4276, 0.1414])" CHEMBL1626570 HEXOCYCLIUM METHYLSULFATE COS(=O)(=O)[O-].C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1 "tensor([-0.1219, -0.0692, -0.0523, 0.3470, 0.0993, 0.1341, -0.3902, 0.3616, 0.1788, 0.1217, -0.0562, -0.2086, 0.4829, 0.1774, -0.1995, -0.1785, -0.1585, 0.4326, 0.0037, -0.3576, -0.3428, 0.4924, -0.3468, -0.0566, 0.0390, -0.3358, -0.0874, 0.2069, 0.0775, -0.0917, -2.5551, -0.0509])" CHEMBL1628227 DOXEPIN CN(C)CCC=C1c2ccccc2COc2ccccc21 "tensor([-0.0465, 0.1049, 0.0549, 0.2058, 0.0096, 0.0320, -0.1576, 0.5351, 0.1848, 0.0315, -0.5677, 0.0175, 0.7310, 0.2232, -0.3536, -0.2567, -0.3055, 0.3265, -0.0416, -0.3068, -0.5583, 0.8576, -0.3531, 0.0654, -0.0832, -0.6011, -0.0769, 0.5108, 0.2836, -0.5112, -3.5461, 0.0963])" CHEMBL1628233 FLUORESCEIN SODIUM O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12.[Na+].[Na+] "tensor([-0.0420, -0.0863, -0.0857, -0.2144, 0.0397, 0.0206, -0.1128, 0.0268, -0.0368, -0.0841, -0.3273, 0.0014, 0.0571, 0.1250, -0.0786, -0.0380, 0.0698, -0.1172, -0.1044, 0.1534, 0.0562, 0.0145, -0.1339, -0.0579, 0.1162, 0.2390, 0.2254, -0.0940, 0.1038, 0.0585, 0.0747, 0.0873])" CHEMBL1628234 DOXEPIN HYDROCHLORIDE CN(C)CCC=C1c2ccccc2COc2ccccc21.Cl "tensor([-0.1620, 0.1400, -0.1148, 0.3885, 0.0365, -0.0524, -0.4231, 0.5118, 0.2005, 0.0787, -0.5348, 0.0533, 0.5681, 0.2015, -0.3441, -0.2246, -0.3989, 0.3749, -0.1665, -0.3453, -0.4413, 0.8379, -0.3784, 0.0543, 0.1840, -0.4415, -0.1515, 0.4400, 0.2464, -0.0529, -3.3797, 0.0827])" CHEMBL1628385 PROCAINE BENZYLPENICILLIN CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CCN(CC)CCOC(=O)c1ccc(N)cc1 "tensor([-0.0660, -0.0324, 0.1929, 0.2294, 0.0639, -0.0022, 0.0435, 0.1314, 0.0323, 0.2725, -0.1610, 0.0278, 0.4629, 0.1629, -0.2437, 0.0733, -0.2033, 0.1370, -0.0058, -0.1662, -0.0508, 0.3793, -0.0762, 0.0357, 0.0293, -0.2300, -0.1082, 0.3401, 0.2364, 0.0470, -1.8568, 0.0710])" CHEMBL1628502 GABAPENTIN ENACARBIL CC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)C "tensor([-0.1309, 0.1256, 0.0223, 0.6309, -0.1169, -0.2074, -0.4179, 0.3680, 0.2907, 0.1779, -0.4242, -0.1573, 0.6995, 0.2484, -0.2277, -0.0535, -0.5342, 0.2265, -0.2309, -0.3256, -0.3551, 0.5449, -0.0199, 0.0340, 0.0886, -0.2772, -0.4075, 0.7436, 0.0480, -0.1099, -3.2299, 0.0929])" CHEMBL1628504 RILPIVIRINE HYDROCHLORIDE Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.Cl "tensor([-0.1389, -0.0169, 0.7454, 0.0939, 0.2049, -0.1841, 0.2380, 0.2875, 0.0375, 0.2316, -0.6567, 0.1857, 0.6380, 0.1209, -0.3255, -0.0971, -0.4309, 0.3334, -0.0934, -0.2778, -0.0969, 0.6739, -0.2694, -0.0938, 0.0134, -0.4396, -0.1175, 0.3691, 0.2850, -0.0290, -2.4622, 0.2525])" CHEMBL163 RITONAVIR CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 "tensor([-0.0376, 0.1941, 0.6428, 0.2990, -0.0345, -0.0980, 0.2999, 0.2565, 0.1384, 0.1639, -0.2393, 0.0351, 0.3463, 0.0884, -0.1314, 0.0118, -0.2628, 0.0681, 0.0239, -0.2024, 0.1589, 0.4937, -0.1459, 0.0295, 0.0200, -0.3339, -0.3266, -0.1011, 0.3518, 0.3411, -1.3829, 0.0154])" CHEMBL1632 CEPHALOTHIN SODIUM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1.[Na+] "tensor([-0.2893, 0.1405, 0.3688, 0.5299, 0.0722, -0.0746, -0.1264, 0.2904, 0.2333, 0.3069, -0.3989, -0.0997, 0.6220, 0.2602, -0.1526, -0.1148, -0.5091, 0.1883, -0.0652, -0.1899, -0.0717, 0.5532, -0.3240, 0.1096, 0.1239, -0.3317, -0.2966, 0.4769, 0.1607, 0.0221, -2.6839, 0.1025])" CHEMBL1633 KETOTIFEN FUMARATE CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O "tensor([-0.0746, 0.0854, -0.0795, 0.3494, -0.0391, 0.0347, -0.3005, 0.3991, 0.1875, -0.0476, -0.5289, -0.0627, 0.4732, 0.1637, -0.2258, -0.1232, -0.2485, 0.2162, -0.0270, -0.1698, -0.4000, 0.4965, -0.2106, 0.0227, 0.0543, -0.3274, -0.1669, 0.3796, 0.1754, 0.0243, -2.4291, 0.0503])" CHEMBL1637 GEMCITABINE HYDROCHLORIDE Cl.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 "tensor([-0.2177, 0.1330, 0.0478, -0.0390, 0.2001, 0.0367, -0.3992, 0.2468, 0.1417, -0.0082, 0.2043, 0.0769, 0.0821, -0.0069, -0.0860, 0.1181, -0.0983, 0.1317, -0.0215, 0.0061, -0.1149, 0.0904, -0.1416, -0.0661, 0.4426, -0.0938, -0.0426, 0.0995, 0.2221, -0.0567, -0.8350, -0.0112])" CHEMBL1639 ALISKIREN COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC "tensor([-8.3377e-02, 1.6517e-01, 3.9280e-02, 2.6618e-01, -7.3990e-04, 6.8531e-02, -5.8771e-02, 2.8827e-01, 2.3257e-02, 2.8742e-02, -3.1770e-01, -8.9529e-02, 2.0486e-01, 9.9872e-02, -2.4273e-01, -1.1785e-01, -8.4210e-02, 2.4951e-01, 5.2417e-02, -4.0150e-01, -3.1534e-01, 4.2514e-01, -1.6947e-01, 2.6774e-02, -2.0820e-02, -2.8845e-01, -7.5354e-02, 3.5758e-01, 1.2519e-01, -3.0187e-01, -1.8099e+00, 1.0832e-01])" CHEMBL1640 TRYPAN BLUE Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(N)c2c1O.[Na+].[Na+].[Na+].[Na+] "tensor([-0.0876, -0.2229, 0.3968, -0.0830, 0.2290, -0.0872, 0.0515, 0.0224, 0.0986, 0.1959, -0.3727, -0.0115, 0.3076, 0.2060, -0.2823, -0.1955, -0.1507, 0.1937, -0.0181, -0.2243, 0.1604, 0.2793, -0.0561, -0.2180, 0.0965, -0.2289, 0.1773, 0.3591, 0.0784, -0.0923, -1.0392, 0.1330])" CHEMBL1641 HYDROCORTISONE PHOSPHORIC ACID C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COP(=O)(O)O "tensor([-0.2882, -0.0408, 0.0519, 0.4706, 0.1320, -0.1762, -0.2796, 0.3045, 0.0779, 0.0700, -0.3667, -0.1240, 0.5039, 0.0931, -0.4269, -0.0610, -0.2773, 0.2509, -0.0360, -0.3250, -0.2306, 0.5684, -0.0098, -0.0509, -0.0222, -0.2000, -0.1612, 0.3766, 0.1142, -0.0899, -2.3347, 0.1067])" CHEMBL1642 IMATINIB MESYLATE CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 "tensor([-0.1051, -0.0067, 0.4178, 0.1298, 0.1850, 0.0692, 0.0153, 0.1337, 0.0416, 0.1515, -0.1511, -0.0298, 0.3846, 0.0603, -0.2192, -0.0230, -0.2056, 0.2523, -0.0168, -0.2116, -0.0657, 0.5817, -0.2840, -0.1554, 0.0912, -0.2876, -0.0609, 0.0977, 0.2225, 0.0345, -1.6815, 0.0308])" CHEMBL1643 RIBAVIRIN NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1 "tensor([-3.3191e-01, 1.1476e-01, -2.2879e-02, 3.4749e-01, 4.1121e-01, 2.4158e-02, -3.6906e-01, 2.7791e-01, 3.0641e-01, -1.4616e-01, 8.0173e-02, -1.1990e-01, 2.9779e-01, 7.8465e-04, -3.3957e-01, -2.1391e-02, -1.6415e-01, 2.0014e-01, -9.0402e-02, -2.3129e-01, -1.9265e-01, 3.6696e-01, -1.7687e-01, 1.5548e-02, 9.6759e-02, -1.8693e-01, -8.4052e-02, 2.9176e-01, 1.5296e-01, -9.2175e-02, -2.5346e+00, 2.3058e-01])" CHEMBL1644 CEFADROXIL CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1 "tensor([-3.1404e-01, 9.9273e-02, 3.0327e-01, 3.4654e-01, 1.2397e-01, -7.1835e-02, -3.3092e-01, 3.4334e-01, 1.9331e-01, 2.5311e-01, -6.1707e-01, -1.3790e-01, 6.9711e-01, 2.3555e-01, -2.0124e-01, -2.2296e-02, -4.8610e-01, 2.5110e-01, -2.0929e-01, -2.1444e-01, -1.9086e-01, 5.5602e-01, -2.7205e-01, 4.2478e-02, 2.1595e-01, -3.3244e-01, -1.6253e-01, 6.0709e-01, 1.1036e-01, -1.0843e-03, -2.9130e+00, 1.6789e-01])" CHEMBL1644030 POTASSIUM BROMIDE [Br-].[K+] "tensor([-1.4588, 1.1081, -1.2448, -0.3988, -0.8043, -0.4551, -3.0538, -0.0836, -2.8095, 2.6870, -1.7573, 0.9545, 2.2713, 1.5752, 1.4157, -1.3136, -0.9551, -0.0964, 0.3851, 1.3758, 0.3646, -0.3863, 1.0017, -2.4725, 1.8552, 0.3140, -0.6902, -2.7128, 1.3614, -1.0500, 0.8970, 0.6354])" CHEMBL1644694 SODIUM BROMIDE [Br-].[Na+] "tensor([-1.2884, 1.3570, -1.1723, -0.0736, -0.9240, -0.4327, -3.0424, -0.1390, -2.7991, 2.7789, -1.7472, 0.7609, 2.2117, 1.5529, 1.3640, -1.1349, -0.7936, -0.1106, 0.2533, 1.5000, 0.1762, -0.4831, 0.8636, -2.5296, 2.0115, 0.3592, -0.5682, -2.5980, 1.5529, -1.0720, 0.9027, 0.5767])" CHEMBL1644695 SODIUM IODIDE [I-].[Na+] "tensor([-0.6819, 0.7246, -0.5392, 0.1406, -0.3254, -0.3504, -1.8314, -0.1555, -1.5617, 1.0057, -0.9023, 0.4435, 1.0689, 0.7001, 0.6618, -0.6502, -0.4638, -0.2512, 0.1517, 0.8463, -0.0031, -0.0388, 0.3432, -1.3037, 0.9778, 0.1231, -0.1417, -1.4543, 1.2143, -0.6657, 0.8496, 0.3976])" CHEMBL1646 INDOCYANINE GREEN CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.[Na+] "tensor([-0.0227, -0.0109, 0.0911, 0.1699, 0.0981, 0.0291, -0.1296, 0.1541, 0.0886, 0.1482, -0.2937, 0.0162, 0.2643, 0.0928, -0.1053, 0.0188, -0.1394, 0.0570, 0.0861, -0.1907, -0.1314, 0.2586, -0.2071, 0.0473, 0.1331, -0.2181, -0.1335, 0.2367, 0.0447, -0.1789, -1.2793, 0.0684])" CHEMBL16476 PRONETALOL CC(C)NCC(O)c1ccc2ccccc2c1 "tensor([-2.0390e-01, 1.1341e-01, 3.1624e-01, 2.9840e-01, -1.9739e-01, -1.3294e-01, -2.4802e-01, 4.4805e-01, 3.1624e-01, 5.3148e-02, -5.3590e-01, 8.1818e-02, 1.0738e+00, 3.1829e-01, -3.3095e-01, -9.3448e-02, -3.5948e-01, 3.2661e-01, -3.6495e-01, -4.5331e-01, -2.7009e-01, 1.1196e+00, -2.0933e-01, -4.4105e-02, -2.7047e-03, -8.4162e-01, -3.7086e-01, 7.4356e-01, 4.6374e-01, 6.8517e-02, -4.4199e+00, 2.9129e-01])" CHEMBL1648 ISRADIPINE COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12 "tensor([-0.2311, 0.1410, 0.2247, 0.3188, 0.1384, -0.0081, -0.3296, 0.2940, 0.2137, 0.0389, -0.6638, -0.1835, 0.6024, 0.1957, -0.1774, 0.0144, -0.3436, 0.3041, -0.1851, -0.2349, -0.1442, 0.5672, -0.4893, 0.1518, 0.1035, -0.1757, -0.2348, 0.4460, 0.1458, -0.0787, -2.7107, 0.1211])" CHEMBL1650 CORTISONE ACETATE CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C "tensor([-0.2333, 0.0040, -0.0559, 0.5565, 0.0353, -0.1201, -0.1287, 0.2457, 0.1656, 0.0449, -0.4287, -0.1014, 0.4899, 0.1449, -0.2341, -0.1177, -0.2228, 0.1829, -0.1633, -0.2677, -0.3503, 0.5156, -0.0299, 0.0573, -0.0283, -0.2438, -0.2643, 0.5232, 0.2509, -0.0104, -2.4571, 0.2185])" CHEMBL1650559 PLAZOMICIN CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCO)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)OC[C@]1(C)O "tensor([-0.0975, 0.0834, -0.0398, 0.3396, 0.0725, -0.1669, -0.1792, 0.0936, -0.0127, -0.0330, -0.0840, 0.0347, 0.3699, 0.1124, -0.2265, -0.0072, -0.3303, 0.0388, -0.1998, -0.2349, -0.1917, 0.2879, -0.0236, -0.0852, -0.0076, -0.3300, -0.2448, 0.3201, 0.0693, -0.1664, -1.6770, -0.2035])" CHEMBL1650619 PYRITHIONE On1ccccc1=S "tensor([ 0.0596, 0.1121, -0.0061, 0.1131, 0.3910, -0.1726, -0.0899, 0.3207, 0.3246, -0.0651, -0.1405, 0.1456, -0.3046, 0.0449, -0.4471, -0.0841, 0.0270, 0.1882, -0.0802, -0.4993, -0.3836, 0.3113, -0.0630, -0.0579, -0.0171, 0.6647, 0.1978, -0.1855, 0.0205, 0.1918, -2.0064, 0.0872])" CHEMBL1650818 AMDINOCILLIN PIVOXIL CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C "tensor([-0.2425, 0.1720, -0.0580, 0.4543, 0.0904, -0.0358, -0.3231, 0.1321, 0.1372, 0.4364, -0.2329, -0.3183, 0.4123, 0.3132, -0.1192, -0.0188, -0.4234, 0.2834, -0.0151, -0.3967, -0.3470, 0.3816, -0.2198, 0.2279, 0.3034, -0.1794, -0.2565, 0.5518, -0.0798, -0.0922, -2.4632, 0.0384])" CHEMBL1651906 STREPTOZOCIN CN(N=O)C(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O "tensor([-0.3319, 0.1250, 0.1621, 0.3854, 0.1031, -0.1401, -0.6253, 0.6902, 0.1998, 0.1149, -0.4072, -0.2298, 0.7017, 0.2090, -0.5215, -0.0911, -0.4038, 0.4384, -0.2087, -0.4780, -0.4369, 0.8800, -0.4085, -0.0075, 0.1144, -0.4898, -0.2240, 0.6209, 0.2687, -0.2354, -4.1577, -0.0453])" CHEMBL1651990 FENTICONAZOLE Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1 "tensor([ 0.0597, -0.0231, 0.3934, -0.2566, 0.0098, -0.0630, 0.3178, 0.0560, -0.2024, 0.2341, -0.1180, 0.1073, 0.2136, 0.0456, 0.0219, -0.0581, -0.0433, 0.0758, 0.0687, 0.0508, 0.0673, 0.0669, 0.0857, -0.1976, 0.0424, -0.0300, 0.0813, -0.2128, 0.0294, -0.1183, 0.0808, 0.0262])" CHEMBL1651998 TERPIN CC1(O)CCC(C(C)(C)O)CC1 "tensor([-0.3240, 0.0807, -0.0739, 0.8557, -0.0234, -0.1216, -0.6186, 0.7785, 0.5105, 0.4295, -0.9510, 0.0341, 1.0984, 0.3576, -0.6496, -0.1770, -0.7019, 0.5410, -0.2274, -0.7699, -0.7562, 1.1589, -0.4591, -0.0463, 0.1879, -0.7770, -0.5399, 1.1376, 0.4724, -0.0925, -6.3637, 0.2516])" CHEMBL1652 AMBENONIUM CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl "tensor([-0.0662, 0.2433, 0.5332, 0.5515, -0.0543, -0.1616, 0.0412, 0.1281, 0.1203, 0.2422, -0.0776, 0.0351, 0.5548, 0.0510, -0.1551, 0.0557, -0.1767, 0.0580, 0.0362, -0.2599, 0.2204, 0.4793, -0.2002, 0.1464, -0.0054, -0.3801, -0.2483, 0.1373, 0.1123, 0.1810, -2.1209, 0.0678])" CHEMBL1653 PHENIRAMINE MALEATE CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\C(=O)O "tensor([-0.1555, 0.0636, 0.2354, 0.2447, -0.0732, -0.0695, -0.0746, 0.3594, 0.3194, 0.0630, -0.4680, 0.0299, 0.5847, 0.3077, -0.2613, -0.2124, -0.3895, 0.2441, -0.1542, -0.2074, -0.1997, 0.7445, -0.4434, 0.0690, -0.0288, -0.4413, -0.2144, 0.2365, 0.3598, 0.1375, -2.8420, 0.0716])" CHEMBL1654 RISEDRONATE SODIUM O=P([O-])(O)C(O)(Cc1cccnc1)P(=O)(O)O.[Na+] "tensor([-0.1245, 0.0913, 0.4445, 0.0088, -0.0184, -0.0373, 0.3547, -0.0106, 0.0722, 0.1976, -0.0288, -0.0635, 0.1288, 0.0950, 0.0398, -0.0065, -0.1224, -0.1575, -0.0499, 0.1612, 0.3175, 0.1996, -0.1826, -0.0519, -0.0270, 0.3814, -0.0991, -0.4221, 0.0527, 0.1471, 0.0262, -0.0889])" CHEMBL1655 TOREMIFENE CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 "tensor([-0.0758, -0.1269, 0.1070, 0.0901, 0.1105, 0.0384, -0.1797, 0.3787, 0.0267, -0.0530, -0.4882, -0.0561, 0.6442, 0.1372, -0.2194, -0.0548, -0.2008, 0.2790, 0.0093, -0.1962, -0.4015, 0.5937, -0.2586, 0.0375, -0.0415, -0.4684, -0.0663, 0.3726, 0.1260, -0.3292, -2.5180, 0.0833])" CHEMBL1657 TAZAROTENE CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1 "tensor([-2.0133e-01, -1.2857e-01, -4.8557e-02, 2.4197e-01, -4.5853e-02, -3.4541e-02, -3.6867e-01, 3.8797e-01, -1.1856e-01, 9.6117e-03, -5.8410e-01, 5.0082e-02, 7.7219e-01, 1.1096e-01, -4.4006e-01, 1.0767e-01, -3.0982e-01, 2.0454e-01, -6.4996e-02, -8.3436e-02, -6.5477e-02, 7.0765e-01, 6.1827e-03, 1.7463e-01, 2.3404e-01, -3.6486e-01, -2.5846e-01, 5.7096e-01, 8.7121e-02, -1.7779e-03, -3.0815e+00, 2.2775e-01])" CHEMBL1658 RETAPAMULIN C=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2C[C@@H]3CC[C@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O "tensor([-0.0613, 0.1830, -0.0162, 0.2984, -0.1319, -0.0342, -0.2492, 0.2602, 0.1385, 0.0478, -0.0749, 0.1742, 0.1717, -0.0025, -0.2392, -0.0106, -0.3258, 0.0626, 0.0565, -0.3085, -0.2147, 0.0771, -0.1803, 0.0157, 0.2011, -0.3507, -0.2089, 0.1281, -0.1428, -0.1004, -1.0940, 0.1130])" CHEMBL1659 CHLORPHENIRAMINE MALEATE CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O "tensor([-0.2298, 0.0131, 0.2608, 0.2325, -0.0184, -0.0466, -0.0626, 0.3379, 0.2164, 0.0471, -0.4772, 0.0335, 0.5623, 0.2508, -0.2646, -0.1932, -0.4103, 0.2714, -0.1874, -0.2380, -0.1896, 0.7484, -0.3896, 0.0109, 0.0486, -0.4208, -0.1501, 0.2654, 0.3147, 0.1673, -2.7177, 0.1168])" CHEMBL1660 RIFAPENTINE CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C "tensor([ 0.0401, 0.0776, -0.1403, 0.1559, 0.2378, -0.0665, 0.0127, 0.0980, 0.0699, 0.0818, -0.1923, -0.0935, 0.2160, 0.1351, -0.1328, 0.0671, -0.1878, 0.1587, 0.0167, -0.1698, -0.0891, 0.2380, 0.0067, 0.0309, -0.0110, -0.1719, -0.1348, 0.1757, -0.0156, -0.2068, -0.9935, -0.0536])" CHEMBL1661 LACTITOL OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO "tensor([-0.1807, 0.0948, -0.0560, 0.0772, 0.3305, -0.0824, 0.0644, 0.1620, -0.2291, 0.2501, 0.0996, -0.0481, -0.1185, -0.2760, -0.2010, 0.0107, 0.0397, -0.1033, -0.0029, -0.2020, -0.3465, 0.0769, 0.1772, 0.0387, -0.0117, -0.0393, -0.0292, -0.1029, 0.1401, -0.0506, -0.5416, -0.0453])" CHEMBL1663 PERFLUTREN FC(F)(F)C(F)(F)C(F)(F)F "tensor([-0.1478, 0.1274, -0.1180, -0.1683, -0.0115, -0.0022, -0.2910, 0.1131, -0.3202, 0.6073, -0.6648, -0.0219, 0.1440, 0.0619, 0.2896, 0.1869, 0.1215, 0.2204, 0.2089, 0.0787, 0.2195, -0.2320, -0.1780, -0.0175, 0.2870, 0.4683, 0.0105, -0.1622, -0.0474, -0.1131, -0.0827, 0.2046])" CHEMBL1664 FOSAMPRENAVIR CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 "tensor([ 6.5190e-03, 1.1357e-01, 3.6713e-01, 1.8468e-01, -8.7280e-04, -3.5564e-02, 1.8771e-02, 3.0222e-01, 8.2911e-02, 2.0265e-01, -1.7701e-01, 2.0941e-02, 4.2678e-01, 8.1112e-02, -1.7930e-01, 1.0620e-01, -2.6475e-01, 1.3186e-01, 7.6774e-02, -2.5465e-01, -1.4299e-01, 4.9152e-01, -1.9299e-01, -8.9405e-03, 1.0318e-01, -3.2895e-01, -1.4033e-01, 2.9808e-01, 1.5662e-01, -2.3930e-01, -1.8126e+00, 9.7924e-02])" CHEMBL1668 RESCINNAMINE COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC "tensor([-7.9733e-02, 3.0260e-01, 1.2171e-01, 1.6388e-01, 8.2646e-02, -9.2182e-03, -1.1315e-01, 2.0777e-01, 1.2324e-01, 1.7129e-01, -3.1350e-01, -1.3578e-02, 2.6689e-01, 1.2852e-01, -1.2574e-01, -4.5719e-02, -3.1005e-01, 1.5306e-01, -6.5270e-02, -2.5858e-01, -9.7574e-02, 4.3647e-01, -2.2144e-01, -2.9718e-03, 1.5403e-01, -2.8613e-01, -5.3194e-04, 2.0342e-01, 5.5788e-02, 1.2491e-01, -1.4850e+00, 1.2410e-01])" CHEMBL1670 MITOTANE Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1 "tensor([-0.0154, 0.0655, 0.1258, -0.3427, -0.2631, -0.0104, 0.0399, 0.0354, -0.2515, 0.2307, -0.3993, 0.1109, 0.2534, 0.0549, 0.1199, -0.0290, 0.0639, -0.0051, -0.0324, 0.2187, 0.0530, 0.1234, 0.0776, -0.2681, 0.1110, -0.0401, 0.0822, -0.3981, 0.1382, 0.2762, 0.0161, 0.1246])" CHEMBL1671 PROPRANOLOL HYDROCHLORIDE CC(C)NCC(O)COc1cccc2ccccc12.Cl "tensor([-0.0339, 0.2247, -0.0594, 0.5067, 0.0513, -0.3044, -0.4668, 0.5596, 0.2029, 0.3138, -0.5164, 0.2489, 0.6228, 0.2693, -0.3405, -0.0817, -0.5021, 0.4063, -0.2234, -0.5318, -0.5091, 0.8268, -0.1952, 0.0539, 0.3195, -0.4363, -0.2938, 0.6873, 0.2821, 0.0501, -3.7441, 0.1477])" CHEMBL167150 TRICHLORFON COP(=O)(OC)C(O)C(Cl)(Cl)Cl "tensor([-0.5124, 0.1913, -0.0260, 0.8207, 0.0483, -0.1634, -0.6488, 0.7457, 0.4779, 0.1105, -0.9327, -0.2232, 1.2109, 0.4891, -0.6042, -0.2895, -0.6307, 0.8247, -0.1774, -0.8433, -0.6550, 1.3681, -0.6604, 0.1771, 0.1123, -0.4998, -0.2970, 1.0383, 0.3804, -0.2096, -6.3004, 0.1454])" CHEMBL1673148 BEPHENIUM HYDROXYNAPHTHOATE C[N+](C)(CCOc1ccccc1)Cc1ccccc1.O=C([O-])c1cc2ccccc2cc1O "tensor([ 0.0059, 0.0303, 0.1292, 0.0989, 0.1234, -0.0416, -0.2404, 0.2672, 0.0663, 0.0721, -0.3986, -0.0391, 0.4427, 0.2151, -0.1132, -0.1349, -0.2215, 0.1607, -0.0266, -0.1835, -0.4147, 0.5937, -0.1676, -0.0917, -0.0070, -0.3822, 0.0594, 0.3814, 0.1708, -0.2397, -2.2043, 0.0767])" CHEMBL1675 VITAMIN A PALMITATE CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C "tensor([-0.1441, -0.2315, -0.2119, 0.4185, -0.1674, 0.0289, -0.0645, 0.2501, 0.1657, 0.2718, -0.3726, 0.0158, 0.2306, 0.0305, -0.2483, 0.1330, -0.1849, 0.1996, -0.0828, -0.3741, -0.1492, 0.1399, -0.1393, 0.1669, 0.0512, -0.2821, -0.2928, 0.4274, 0.0620, 0.0221, -2.0265, 0.1732])" CHEMBL1676 FLUTICASONE FUROATE C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF "tensor([-0.1848, 0.0887, -0.0900, 0.1629, -0.0052, -0.1744, -0.1650, 0.3235, -0.0540, -0.0178, -0.1522, -0.0353, 0.3534, 0.3331, -0.5667, -0.0962, -0.2899, 0.1355, -0.1629, -0.3187, -0.1075, 0.4548, -0.1931, 0.0487, 0.0043, -0.1678, -0.1521, 0.2571, 0.4152, -0.0566, -1.8633, 0.0063])" CHEMBL1677 TACRINE HYDROCHLORIDE Cl.Nc1c2c(nc3ccccc13)CCCC2 "tensor([-0.1312, 0.2888, -0.1493, 0.0020, 0.1089, 0.1629, -0.1794, 0.0195, 0.2448, -0.2016, -0.1388, 0.0341, 0.2199, -0.1067, 0.0753, 0.0823, 0.0022, 0.2040, 0.1601, 0.2230, -0.0785, 0.3702, -0.0488, -0.0229, -0.0313, -0.3461, -0.2235, -0.0940, 0.1832, -0.2216, -1.0335, 0.0952])" CHEMBL167731 PIXANTRONE NCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O "tensor([ 0.0308, -0.0211, -0.1040, 0.0529, 0.3833, 0.1107, -0.0771, 0.0770, 0.3831, -0.1475, -0.0857, -0.0563, 0.2565, 0.0659, -0.1119, -0.0370, -0.0112, 0.2473, -0.0107, -0.1950, -0.0591, 0.3678, -0.0122, -0.1075, -0.1399, -0.3209, -0.0116, 0.2349, 0.0879, -0.1761, -1.7783, 0.2191])" CHEMBL1678 DONEPEZIL HYDROCHLORIDE COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl "tensor([-0.1247, 0.1534, 0.4202, 0.3456, 0.1988, -0.0076, 0.0402, 0.3877, 0.1262, 0.2272, -0.3683, 0.0641, 0.4717, 0.1213, -0.1696, -0.1075, -0.3566, 0.2748, -0.0824, -0.3384, -0.2473, 0.6495, -0.2858, -0.0228, 0.0894, -0.5077, -0.1172, 0.2526, 0.2240, -0.2079, -2.5012, 0.0620])" CHEMBL1679 LEUCOVORIN Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O "tensor([-0.1097, -0.0151, 0.0450, 0.1875, 0.1854, -0.0886, -0.0688, 0.1872, 0.1450, -0.1971, -0.1019, 0.0597, 0.1431, 0.0917, -0.2376, -0.0767, -0.1020, 0.1500, -0.0106, -0.2152, -0.2150, 0.1676, -0.0182, 0.0042, 0.0226, 0.0894, 0.0576, 0.2734, 0.1001, -0.1467, -1.1666, 0.0860])" CHEMBL1680 OCTREOTIDE C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O "tensor([ 2.0108e-02, 1.7740e-01, 4.3148e-01, 8.7542e-02, -4.7335e-02, -1.2147e-01, 5.2794e-02, 1.6137e-01, 1.5750e-01, 7.3268e-02, -1.5135e-01, 5.1406e-03, 2.0640e-01, 8.2052e-02, -1.1016e-01, 5.8433e-02, -2.9044e-01, 1.4604e-01, -1.0998e-01, -8.4573e-02, 7.4592e-02, 2.8564e-01, -1.6644e-01, -6.3463e-03, -2.7546e-02, -1.5903e-01, -1.7055e-01, -4.7244e-02, 8.2048e-02, 1.6675e-01, -8.9648e-01, -4.1438e-04])" CHEMBL1681 IODOHIPPURATE O=C(O)CNC(=O)c1ccccc1I "tensor([ 0.0693, 0.1041, -0.1205, -0.3331, -0.0489, 0.0266, -0.0940, 0.0121, 0.1172, -0.1004, -0.0888, -0.1133, 0.0658, 0.1436, -0.0156, 0.0798, -0.0115, -0.1570, -0.2123, 0.2622, 0.0431, 0.0837, -0.0664, -0.0791, 0.1115, 0.5728, 0.0577, -0.1875, -0.0393, -0.0692, -0.0701, -0.0098])" CHEMBL1682 SORBITOL OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO "tensor([-0.0994, 0.1979, -0.1234, 0.0364, 0.3029, -0.2082, 0.1324, 0.1479, -0.1376, -0.1261, 0.1472, -0.1027, -0.1068, -0.1688, -0.3764, -0.0727, 0.1307, -0.0663, -0.2253, -0.2466, -0.3853, 0.3600, 0.1210, 0.0850, -0.3031, 0.1708, -0.0949, -0.2102, 0.0998, 0.1309, -1.2224, 0.0063])" CHEMBL1683 HYDROCORTISONE BUTYRATE CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C "tensor([-0.1860, -0.0395, 0.0206, 0.3021, -0.0981, -0.0505, -0.1108, 0.3294, 0.0448, 0.1127, -0.4184, 0.0127, 0.4796, 0.0236, -0.2505, 0.0409, -0.0084, 0.1945, -0.1777, -0.1874, -0.1450, 0.4096, 0.0118, 0.1705, -0.0706, -0.3531, -0.2580, 0.5260, 0.0675, 0.0098, -2.4221, 0.2769])" CHEMBL1683544 ERIBULIN MESYLATE C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CN)[C@@H]3OC.CS(=O)(=O)O "tensor([-0.0785, 0.1874, -0.1457, 0.2625, -0.0217, 0.2146, -0.0416, 0.1661, -0.1750, 0.2447, 0.0187, 0.0450, -0.1038, -0.1202, -0.1701, 0.0481, -0.0153, 0.0482, 0.2093, -0.0904, -0.1486, 0.1118, 0.0390, 0.0479, 0.0299, -0.1107, -0.0147, -0.0178, -0.0551, -0.0876, -0.8211, 0.1494])" CHEMBL1683590 ERIBULIN C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CN)[C@@H]3OC "tensor([-0.1031, 0.1752, -0.0797, 0.3557, -0.0193, 0.0979, -0.0548, 0.2522, -0.0708, 0.1701, -0.0847, -0.0101, -0.0349, -0.1363, -0.1599, -0.0211, -0.1076, 0.0809, 0.1789, -0.1828, -0.2691, 0.1829, -0.0325, -0.0193, 0.1263, -0.3447, -0.1567, 0.1136, 0.0290, -0.1290, -0.6718, 0.1658])" CHEMBL1684 BENDROFLUMETHIAZIDE NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O "tensor([ 3.3891e-02, 3.2641e-02, 5.3530e-01, 1.7709e-01, 2.1713e-01, -7.4263e-02, 2.6102e-01, 2.4337e-01, 2.1987e-01, -1.2537e-01, -2.3654e-01, 8.1540e-02, 2.7783e-01, 6.9405e-02, -2.8062e-01, -5.1193e-02, -2.5146e-01, 1.9295e-01, 2.7673e-02, -1.4338e-01, -1.1848e-01, 3.0930e-01, -1.8141e-02, -9.1020e-04, -1.1645e-01, -1.4979e-01, 4.7026e-02, 8.6075e-02, 1.2339e-01, -2.2104e-01, -1.5122e+00, 1.3274e-01])" CHEMBL1685 DEZOCINE C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc31)[C@@H]2N "tensor([-0.2707, 0.0900, 0.6726, 0.6323, 0.0604, -0.0986, -0.2008, 0.2714, 0.3050, 0.1685, -0.5187, -0.2119, 0.8057, 0.3659, -0.8217, 0.0776, -0.7710, 0.4844, -0.2108, -0.8246, 0.1821, 0.9588, -0.2821, -0.3618, -0.0998, -0.5177, -0.3696, 0.2900, 0.3725, -0.0474, -4.0652, 0.2390])" CHEMBL168815 CEVIMELINE CC1OC2(CS1)CN1CCC2CC1 "tensor([-1.3690e-01, 3.5827e-01, 3.3949e-02, 9.7189e-01, -6.5882e-02, -3.7075e-01, -7.7410e-01, 6.4135e-01, 2.8566e-01, 4.0833e-01, -5.0919e-01, -2.8799e-02, 1.1955e+00, 2.7558e-01, -4.5929e-01, 1.9134e-03, -9.3618e-01, 5.9491e-01, -2.2831e-01, -6.6526e-01, -5.8762e-01, 1.3488e+00, -2.2938e-01, 1.7174e-01, 3.2078e-01, -6.4433e-01, -5.6695e-01, 1.1796e+00, 1.6425e-01, -1.7605e-01, -5.8090e+00, 2.1834e-01])" CHEMBL1688530 ORITAVANCIN CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O "tensor([-0.0797, -0.0781, 0.2610, -0.0224, 0.1813, -0.0286, 0.0892, 0.1264, 0.0082, 0.1179, -0.2290, 0.0520, 0.1502, 0.0524, -0.0967, -0.0112, 0.0186, -0.0106, 0.0442, -0.2103, -0.0360, 0.0389, -0.0104, -0.1218, -0.0029, -0.2087, 0.1330, 0.1392, 0.1197, 0.0504, -0.4334, 0.0284])" CHEMBL1689 TOLAZOLINE HYDROCHLORIDE Cl.c1ccc(CC2=NCCN2)cc1 "tensor([-0.1556, 0.1116, -0.0459, 0.3235, 0.1738, -0.0904, -0.1733, 0.2161, 0.0986, 0.1410, -0.2163, 0.3054, 0.1491, 0.2095, -0.0710, -0.1452, -0.2279, 0.3031, -0.0426, -0.0594, -0.3214, 0.0757, -0.1132, -0.0319, 0.1718, -0.1721, -0.0293, 0.3168, 0.3036, 0.0587, -1.2490, 0.1070])" CHEMBL1689063 AVIBACTAM NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O "tensor([-0.1074, 0.2208, -0.1183, 0.4924, 0.0087, -0.0437, -0.3751, 0.1481, 0.4261, -0.3006, -0.0684, -0.2347, 0.1709, 0.2646, -0.3766, -0.1166, -0.5181, 0.3446, 0.0792, -0.1313, -0.1383, 0.6470, -0.1063, 0.0726, 0.0973, 0.0932, -0.0901, 0.2414, -0.0092, -0.1298, -2.5151, 0.3584])" CHEMBL1689772 OMADACYCLINE CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O "tensor([-2.4773e-01, 1.2713e-01, -7.2083e-03, 2.6014e-01, 1.7886e-01, 4.9227e-04, -1.0651e-01, 4.0277e-01, -3.6170e-03, 8.6122e-02, -4.0233e-01, 5.8376e-02, 3.1877e-01, 5.3393e-03, -2.2770e-01, -1.0938e-01, -1.5646e-01, 1.8613e-01, -1.7936e-02, -3.1730e-01, -3.0527e-01, 3.6055e-01, -1.0042e-01, 1.0632e-01, 1.4019e-01, -1.6133e-01, -4.0484e-02, 3.0728e-01, 1.4110e-01, -2.6824e-01, -1.7614e+00, 6.7516e-03])" CHEMBL1690 HYDROXYCHLOROQUINE SULFATE CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=S(=O)(O)O "tensor([-0.0762, 0.0421, -0.1190, 0.4534, -0.1395, -0.1640, -0.3123, 0.3713, 0.0957, 0.2476, -0.2501, 0.1366, 0.4929, 0.1381, -0.3089, 0.0320, -0.3917, 0.2569, -0.1077, -0.2459, -0.1352, 0.5161, -0.0959, 0.1525, 0.2199, -0.1829, -0.2546, 0.5868, 0.0493, -0.0653, -2.7505, 0.1571])" CHEMBL1691 BETAXOLOL HYDROCHLORIDE CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.Cl "tensor([-4.3755e-02, 2.4456e-01, -1.3273e-01, 5.2671e-01, 1.3562e-02, -1.9987e-01, -3.5116e-01, 4.4118e-01, 1.7678e-01, 2.9917e-01, -2.7088e-01, 2.0591e-01, 5.5707e-01, 1.4572e-01, -2.5435e-01, -5.3138e-02, -4.6752e-01, 3.8078e-01, -2.1275e-01, -5.3076e-01, -4.4570e-01, 7.0484e-01, -1.9829e-01, 6.6329e-02, 2.9375e-01, -4.3634e-01, -3.2530e-01, 6.1685e-01, 1.1139e-01, -2.4571e-03, -3.2389e+00, 1.0939e-01])" CHEMBL1692 IMIPRAMINE HYDROCHLORIDE CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl "tensor([-0.0700, 0.1390, 0.1621, 0.4212, 0.1099, -0.0242, -0.2962, 0.5054, 0.1778, 0.2257, -0.5268, -0.0236, 0.5468, 0.1173, -0.2625, -0.1844, -0.3684, 0.3290, -0.0584, -0.4002, -0.6032, 0.6839, -0.2530, 0.0332, 0.0296, -0.4971, -0.1669, 0.5099, 0.1762, -0.4744, -3.3941, 0.0747])" CHEMBL1693 DIETHYLPROPION HYDROCHLORIDE CCN(CC)C(C)C(=O)c1ccccc1.Cl "tensor([-0.0958, 0.2030, 0.0059, 0.6889, -0.0200, -0.2509, -0.5570, 0.5598, 0.0674, 0.4673, -0.6099, 0.2467, 0.8553, 0.3336, -0.4451, 0.0544, -0.3174, 0.4695, -0.0245, -0.5711, -0.3062, 0.9085, -0.1784, 0.3254, 0.1987, -0.4717, -0.2885, 0.9542, 0.1896, 0.0319, -4.9725, 0.2744])" CHEMBL1694 BENAZEPRIL HYDROCHLORIDE CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O.Cl "tensor([-0.1016, 0.2224, 0.6544, 0.3981, -0.1250, -0.1054, 0.1189, 0.2769, 0.2669, 0.2978, -0.2999, 0.0641, 0.5421, 0.2333, -0.1737, -0.0235, -0.1763, 0.0374, -0.1068, -0.2139, 0.1881, 0.4624, -0.1611, 0.0852, 0.0717, -0.4241, -0.2905, 0.2119, 0.2107, 0.2353, -2.4041, 0.0777])" CHEMBL1695 TIAGABINE HYDROCHLORIDE Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.Cl "tensor([-1.5119e-01, 2.7144e-01, 5.0842e-01, 4.0521e-01, -9.3524e-02, -9.2377e-02, -1.7343e-01, 4.6717e-01, 2.2532e-01, 3.1270e-01, -4.3994e-01, 3.6096e-02, 5.6972e-01, -1.2313e-03, -3.0965e-01, 2.2439e-01, -5.8444e-01, 2.9198e-01, -4.0598e-02, -4.5389e-01, -1.0055e-02, 6.6794e-01, -3.6797e-01, 7.7218e-02, 5.8743e-02, -4.3938e-01, -3.8019e-01, 2.1775e-02, 5.3401e-01, 2.7222e-01, -2.7919e+00, 1.8900e-01])" CHEMBL1696 DESIPRAMINE HYDROCHLORIDE CNCCCN1c2ccccc2CCc2ccccc21.Cl "tensor([-0.0296, 0.1683, 0.2165, 0.3622, 0.0405, -0.1470, -0.2831, 0.5566, 0.2433, 0.1320, -0.5768, 0.0301, 0.6244, 0.1332, -0.2935, -0.1767, -0.3589, 0.3082, -0.1907, -0.4670, -0.5987, 0.6080, -0.1501, 0.0413, 0.0271, -0.5385, -0.2955, 0.6084, 0.2008, -0.4984, -3.5633, 0.1248])" CHEMBL1697 DILTIAZEM HYDROCHLORIDE COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl "tensor([ 0.0110, 0.1848, 0.1457, 0.2429, 0.1805, -0.1083, -0.2934, 0.2763, 0.1229, 0.2900, -0.3669, -0.1126, 0.3941, 0.3956, -0.1990, -0.1322, -0.4439, 0.2363, 0.0321, -0.2342, -0.5159, 0.5557, -0.2858, 0.1131, 0.1903, -0.2549, 0.0366, 0.4797, 0.0279, -0.4141, -2.4188, -0.0432])" CHEMBL1697686 CLOFOREX CCOC(=O)NC(C)(C)Cc1ccc(Cl)cc1 "tensor([-0.2004, 0.2204, 0.7353, 0.5004, -0.1949, -0.1820, -0.1622, 0.4410, 0.2035, 0.2581, -0.5975, 0.0536, 0.9270, 0.3293, -0.4599, 0.2323, -0.6395, 0.2504, -0.1706, -0.2758, 0.0767, 1.2002, -0.0988, 0.1255, 0.2858, -0.5109, -0.3863, 0.6877, 0.1686, 0.1935, -4.6383, 0.1937])" CHEMBL1697708 MEZLOCILLIN SODIUM CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] "tensor([-0.1372, 0.0303, 0.0747, 0.2420, 0.0269, -0.0737, -0.0841, 0.2232, 0.1555, 0.1901, -0.3108, -0.0622, 0.4840, 0.1243, -0.2193, -0.0138, -0.3284, 0.0957, -0.0795, -0.1490, -0.1559, 0.3414, -0.1588, 0.0302, 0.0740, -0.2189, -0.1829, 0.4634, 0.2788, -0.1550, -1.8920, 0.0867])" CHEMBL1697717 CARBENOXOLONE SODIUM CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C.[Na+].[Na+] "tensor([-0.2166, -0.0082, 0.0707, 0.3387, 0.1533, 0.0402, -0.3584, 0.0943, 0.2990, 0.1549, -0.2068, -0.1826, 0.2841, 0.1277, -0.1690, 0.0052, -0.3799, 0.1316, -0.0592, -0.3488, -0.1674, 0.2121, -0.0574, -0.0601, 0.0451, 0.0353, -0.0855, 0.1352, 0.1045, -0.1310, -1.5657, 0.1330])" CHEMBL1697733 ACETYLCARNITINE CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C "tensor([-0.3387, 0.1977, 0.1569, 0.7591, 0.0617, 0.1962, -0.8022, 0.7187, 0.3442, 0.4045, -0.6253, -0.0070, 0.9152, 0.1635, -0.4246, -0.1178, -0.3690, 0.2512, 0.1284, -0.7238, -0.5511, 0.9680, -0.3456, -0.1570, 0.5008, -0.8566, -0.5166, 0.9418, 0.4150, -0.3498, -5.3896, 0.2001])" CHEMBL1697737 CLOTIAZEPAM CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl "tensor([-0.0550, 0.1545, 0.4659, 0.3582, -0.1476, -0.1220, -0.1402, 0.3498, 0.1912, 0.2246, -0.6009, 0.0667, 0.8659, 0.3264, -0.3931, 0.0226, -0.4514, 0.1859, -0.1447, -0.1157, 0.1461, 0.8926, -0.0689, 0.1047, 0.1706, -0.5444, -0.2781, 0.5121, 0.2560, 0.2177, -3.7123, 0.2497])" CHEMBL1697744 ERDOSTEINE O=C(O)CSCC(=O)NC1CCSC1=O "tensor([-0.0168, 0.1000, -0.1371, 0.2053, 0.0701, 0.0361, -0.0117, -0.0148, -0.0023, 0.2156, 0.2527, -0.1047, -0.0902, 0.0829, 0.0666, 0.1042, 0.0466, -0.0657, 0.1723, -0.1429, -0.1286, 0.0165, -0.0560, -0.0409, 0.2075, 0.5776, 0.0162, -0.0475, -0.2851, -0.0458, -0.0540, -0.1586])" CHEMBL1697751 ISAXONINE PHOSPHATE CC(C)Nc1ncccn1.O=P(O)(O)O "tensor([ 3.8094e-02, 1.3254e-01, 2.0956e-01, 5.2626e-01, -2.0974e-01, -2.6372e-01, -4.4433e-01, 7.3314e-01, 2.4231e-01, 2.8522e-01, -6.3913e-01, -6.1448e-02, 1.1789e+00, 1.9718e-01, -5.1276e-01, 1.5971e-03, -5.4853e-01, 4.0477e-01, -1.6981e-01, -3.5722e-01, -6.5051e-01, 9.7737e-01, -1.9775e-01, 6.2116e-02, -7.7540e-02, -6.2068e-01, -4.6331e-01, 1.0209e+00, 5.9989e-01, -5.4392e-01, -5.0091e+00, 2.5792e-01])" CHEMBL1697760 MUZOLIMINE CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC1=O "tensor([-0.2815, 0.1186, 0.2939, 0.4628, -0.1047, -0.2188, -0.3324, 0.5324, 0.2469, 0.0977, -0.7180, -0.0652, 1.0446, 0.2997, -0.4976, -0.0461, -0.6782, 0.4307, -0.2269, -0.3612, -0.1189, 1.1172, -0.1255, 0.0892, 0.1994, -0.5429, -0.4136, 0.7240, 0.3306, 0.0149, -4.3944, 0.2887])" CHEMBL1697768 SODIUM PICOSULFATE O=S(=O)([O-])Oc1ccc(C(c2ccc(OS(=O)(=O)[O-])cc2)c2ccccn2)cc1.[Na+].[Na+] "tensor([ 0.0257, -0.0803, 0.2504, -0.0934, 0.0209, -0.0758, 0.0550, 0.0147, 0.0462, 0.0608, -0.1968, 0.0744, 0.1452, 0.0522, 0.0139, -0.0642, -0.0763, -0.0795, -0.0047, 0.1647, 0.1437, 0.0991, -0.1205, -0.1245, 0.0497, 0.1961, 0.1012, -0.2842, 0.0085, 0.2111, 0.0884, 0.0366])" CHEMBL1697782 METHYLPREDNISOLONE ACEPONATE CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C "tensor([-0.1810, 0.0554, -0.0058, 0.2436, -0.0544, -0.0789, -0.1276, 0.3300, -0.0053, 0.1038, -0.4231, 0.0572, 0.3947, 0.0565, -0.2826, 0.0364, -0.0538, 0.1828, -0.0996, -0.1586, -0.1441, 0.5020, -0.0340, 0.1973, 0.0362, -0.2397, -0.1666, 0.4667, 0.0835, 0.0229, -2.1849, 0.2230])" CHEMBL1697838 GLYMIDINE COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1 "tensor([ 0.1608, 0.0504, 0.3479, 0.1364, 0.1708, -0.0758, 0.0580, 0.5807, 0.0985, 0.2345, -0.5993, -0.0478, 0.7365, 0.2540, -0.3154, -0.1533, -0.5115, 0.3798, 0.1718, -0.3967, -0.8405, 0.6904, -0.3193, 0.1279, -0.2566, -0.4342, -0.0613, 0.6832, 0.2433, -0.9469, -3.5343, 0.0999])" CHEMBL1697841 ISOMETHEPTENE CNC(C)CCC=C(C)C "tensor([-0.5345, 0.2031, 0.0082, 0.7277, -0.0929, -0.1979, -0.6644, 1.0040, 0.6949, 0.0646, -0.9600, -0.1040, 1.2322, 0.3944, -0.7553, -0.1696, -0.6538, 0.8581, -0.5931, -1.2732, -0.7799, 1.3291, -0.6003, 0.1338, 0.2022, -0.9574, -0.7405, 1.2751, 0.6219, -0.3031, -7.7019, 0.2489])" CHEMBL1697843 METILDIGOXIN CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C "tensor([-1.4428e-01, -3.7661e-02, -4.1993e-02, 2.9099e-01, -3.9849e-02, 1.2734e-02, -1.8955e-01, 3.1630e-01, -1.2099e-01, 1.1435e-01, -1.1486e-01, -1.3582e-01, 1.9916e-02, 4.7645e-05, -3.1014e-01, -3.0709e-02, -1.3997e-01, 7.2970e-02, 1.7836e-01, -2.3210e-01, -2.2058e-01, 2.6250e-01, -1.9389e-01, 6.3537e-02, 5.2773e-02, -3.0636e-01, -1.5973e-01, 1.0036e-01, 9.8725e-02, -7.1011e-02, -1.1572e+00, 1.3459e-01])" CHEMBL1697844 NICOFURANOSE O=C(OC[C@H]1O[C@](O)(COC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@@H]1OC(=O)c1cccnc1)c1cccnc1 "tensor([ 0.0213, -0.0410, -0.2020, -0.3811, 0.0166, 0.0572, 0.0254, 0.0241, -0.1004, 0.0074, -0.0596, 0.0305, 0.1474, 0.1886, -0.0853, -0.0839, -0.0665, -0.1512, 0.0335, 0.1562, -0.0428, 0.0545, -0.1222, 0.0890, 0.1144, 0.0553, -0.0701, -0.1956, -0.1331, 0.0997, 0.0878, -0.0940])" CHEMBL1697851 THIOPROPAZATE CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 "tensor([ 4.0202e-03, -2.3266e-02, 2.2787e-01, 2.7690e-01, 1.3255e-01, 9.4711e-03, 2.5093e-02, 2.9920e-01, 1.7414e-03, 2.9607e-01, -1.8879e-01, -5.1339e-02, 5.3627e-01, 1.5893e-01, -2.7252e-01, -9.7349e-02, -2.9765e-01, 1.9587e-01, 1.6841e-01, -3.9424e-01, -4.7067e-01, 4.2814e-01, -1.7583e-01, 5.2052e-02, -6.0121e-03, -3.7163e-01, -8.7620e-02, 6.4077e-01, 1.0742e-01, -6.9842e-01, -2.4251e+00, 1.3012e-01])" CHEMBL1697856 BUCETIN CCOc1ccc(NC(=O)CC(C)O)cc1 "tensor([ 0.0523, 0.1316, 0.3058, 0.2542, -0.1322, -0.1562, -0.1956, 0.5689, 0.0335, 0.3175, -0.6588, 0.2484, 0.9449, 0.3279, -0.4950, 0.0942, -0.4971, 0.3572, -0.1318, -0.3945, -0.5067, 1.0363, 0.0077, 0.0997, 0.0961, -0.6092, -0.0782, 1.1638, 0.1011, -0.5445, -4.9290, 0.2711])" CHEMBL1698 BUPROPION HYDROCHLORIDE CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Cl "tensor([-0.1735, 0.1376, -0.0352, 0.5653, -0.0209, -0.2267, -0.5664, 0.6736, 0.3643, 0.2517, -0.8486, 0.1387, 0.8023, 0.2853, -0.4614, 0.0312, -0.6045, 0.4548, -0.2352, -0.3978, -0.3747, 0.8738, -0.3615, 0.1039, 0.3068, -0.3887, -0.3303, 0.9287, 0.3993, -0.0626, -4.4228, 0.2648])" CHEMBL1699 MEMANTINE HYDROCHLORIDE CC12CC3CC(C)(C1)CC(N)(C3)C2.Cl "tensor([-2.3325e-01, 2.3499e-01, -1.3115e-02, 9.2396e-01, 6.6260e-04, -5.2277e-02, -5.6897e-01, 6.2224e-01, 5.3624e-01, 4.0128e-01, -8.6307e-01, 9.8423e-02, 1.0891e+00, 2.4524e-01, -2.5888e-01, -3.2932e-01, -6.2763e-01, 3.5530e-01, -3.5898e-01, -4.1520e-01, -8.0862e-01, 8.1623e-01, -2.0409e-01, -2.3538e-01, 6.3131e-02, -8.0926e-01, -5.2998e-01, 1.0631e+00, 1.1126e-01, 1.2384e-03, -5.4048e+00, 2.0974e-01])" CHEMBL169901 DEBRISOQUIN N=C(N)N1CCc2ccccc2C1 "tensor([-0.0660, 0.0865, 0.7523, 0.2323, 0.0433, 0.0183, 0.3776, 0.1173, 0.4058, 0.0018, -0.0275, -0.0397, 0.0879, 0.0431, -0.1497, -0.0022, -0.1793, -0.0653, -0.1591, 0.0161, 0.3694, 0.3187, -0.3123, -0.0836, -0.1371, 0.0628, -0.0657, -0.3993, 0.1994, 0.2460, -1.1516, 0.0868])" CHEMBL17 DICHLORPHENAMIDE NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 "tensor([ 0.0387, -0.1208, 0.1819, 0.1709, 0.3948, -0.0675, 0.1932, 0.4019, 0.2941, -0.1698, -0.3386, 0.0103, 0.4167, 0.1847, -0.6044, -0.2722, -0.4226, 0.4144, 0.0702, -0.3140, -0.3443, 0.3780, 0.1273, 0.0113, -0.1720, -0.1184, 0.2124, 0.5360, -0.0194, -0.7056, -2.6681, 0.2635])" CHEMBL170 QUININE C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 "tensor([-0.2800, 0.1340, 0.2534, 0.0995, 0.0967, 0.0095, -0.0427, 0.2632, 0.0698, 0.0915, -0.3264, 0.1737, 0.3396, 0.0599, -0.2282, -0.1577, -0.1668, 0.2376, -0.0584, -0.3613, -0.3292, 0.4613, -0.0899, 0.0697, 0.2704, -0.5676, -0.3318, 0.1943, 0.2369, 0.1308, -1.7917, 0.0542])" CHEMBL1700 SOTALOL HYDROCHLORIDE CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1.Cl "tensor([-0.0886, 0.1128, -0.0909, 0.5737, -0.1063, -0.3271, -0.3890, 0.5865, 0.2801, 0.2128, -0.5418, 0.2002, 0.7648, 0.2513, -0.4930, -0.1241, -0.4583, 0.4811, -0.1641, -0.5145, -0.4608, 0.8351, -0.1464, 0.0453, 0.1321, -0.3965, -0.2717, 0.8058, 0.3733, 0.0490, -3.9201, 0.1663])" CHEMBL1701 MEPERIDINE HYDROCHLORIDE CCOC(=O)C1(c2ccccc2)CCN(C)CC1.Cl "tensor([-0.0193, 0.1235, -0.0347, 0.3919, -0.1363, -0.0582, -0.4825, 0.4470, 0.0895, 0.1995, -0.4491, 0.1118, 0.8473, 0.2775, -0.3564, 0.1636, -0.3024, 0.2756, 0.0097, -0.3311, -0.1965, 0.8620, -0.1299, 0.2774, 0.2256, -0.5156, -0.3741, 0.7714, 0.0481, -0.0919, -4.1527, 0.2043])" CHEMBL1702 ATOMOXETINE HYDROCHLORIDE CNCC[C@@H](Oc1ccccc1C)c1ccccc1.Cl "tensor([ 0.0549, 0.3152, 0.2433, 0.1779, 0.0186, -0.2588, -0.3135, 0.6295, 0.2615, 0.1705, -0.5792, 0.1112, 0.6475, 0.2551, -0.2719, -0.0983, -0.4029, 0.3386, -0.1539, -0.5892, -0.6911, 0.6970, -0.3374, 0.1022, -0.0139, -0.5232, -0.0591, 0.6603, 0.3770, -0.4348, -3.7337, 0.2629])" CHEMBL1703 METFORMIN HYDROCHLORIDE CN(C)C(=N)N=C(N)N.Cl "tensor([-0.6046, 0.3859, 0.1896, 0.7512, -0.0152, -0.1704, -1.0313, 0.9154, 0.6114, 0.0357, -0.9781, -0.5036, 1.2452, 0.5158, -0.8481, -0.0524, -0.9639, 0.8246, -0.2563, -0.9537, -0.7574, 1.8098, -0.5942, 0.1588, 0.1948, -0.5473, -0.4574, 1.2023, 0.4109, -0.4325, -7.6322, -0.0847])" CHEMBL1705 CLONIDINE HYDROCHLORIDE Cl.Clc1cccc(Cl)c1NC1=NCCN1 "tensor([-0.2211, -0.0244, 0.0164, -0.1484, 0.0898, 0.0026, -0.1614, 0.0967, 0.0336, -0.1213, -0.1613, 0.0334, 0.2804, 0.2323, -0.3361, -0.0545, -0.1298, 0.2322, -0.0693, -0.0103, -0.0546, 0.2175, -0.0497, 0.0423, 0.2160, -0.1521, -0.0562, 0.2543, 0.2840, -0.0706, -1.0536, 0.0632])" CHEMBL1705709 SODIUM FEREDETATE C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Fe+3] "tensor([-1.6854e-01, -2.2936e-01, 6.4035e-02, 7.5159e-01, -4.5171e-02, 6.2900e-02, -1.7395e-01, 4.8650e-03, 2.8372e-01, -1.2940e-01, -9.1900e-03, -3.3343e-02, 4.0740e-01, 2.9824e-01, -2.3474e-01, -4.4244e-01, -1.9909e-01, 2.6307e-01, 1.4825e-01, -3.4526e-01, -2.5506e-01, 2.1498e-01, 2.3334e-03, 9.6947e-02, 2.4861e-01, -6.8357e-01, -3.4818e-01, 6.4229e-01, 1.2356e-01, -1.9272e-01, -2.7152e+00, -7.3263e-03])" CHEMBL1706 NAPHAZOLINE HYDROCHLORIDE Cl.c1ccc2c(CC3=NCCN3)cccc2c1 "tensor([-1.2226e-01, 2.4957e-01, 1.8055e-01, 1.8155e-01, 6.8403e-02, 4.0265e-02, 5.3903e-02, 2.0917e-01, 1.2327e-01, -1.3447e-02, -1.2423e-01, 1.4518e-01, 2.0002e-01, 1.9260e-01, -4.3423e-03, -1.1701e-01, -1.3945e-01, 1.0711e-01, -5.6380e-02, 1.4574e-02, 7.1642e-04, 1.9056e-01, 4.7650e-03, -4.9520e-02, 1.2280e-01, -3.1947e-01, -1.6857e-01, -3.2203e-02, 3.3659e-01, 6.0981e-02, -9.1852e-01, 8.3281e-02])" CHEMBL1707 LOPERAMIDE HYDROCHLORIDE CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.Cl "tensor([-0.1248, -0.0488, -0.0085, 0.1900, 0.1517, 0.0032, -0.3225, 0.3088, 0.0586, 0.0202, -0.4358, -0.0166, 0.4363, 0.1302, -0.1523, -0.0672, -0.2189, 0.2515, -0.0564, -0.2059, -0.2890, 0.4650, -0.2144, 0.0051, 0.1399, -0.3023, -0.1133, 0.3074, 0.0660, 0.0214, -2.0721, 0.0685])" CHEMBL1707007 GLUCOSAMINE HYDROCHLORIDE Cl.N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O "tensor([-0.4172, 0.2409, 0.0797, 0.0519, 0.1700, 0.0784, -0.5186, 0.2197, 0.1499, -0.1762, 0.2097, 0.0551, 0.1768, -0.1149, -0.2053, 0.1429, 0.0667, 0.2401, 0.1029, 0.0539, -0.0820, 0.1195, -0.2017, -0.1855, 0.2218, -0.3700, -0.1179, -0.0014, 0.2639, -0.0304, -1.2864, -0.0296])" CHEMBL1708 PAROXETINE HYDROCHLORIDE Cl.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 "tensor([-0.0423, -0.0456, 0.1487, -0.0983, 0.1700, 0.0646, 0.1831, 0.1172, -0.1846, -0.1084, -0.1385, 0.1713, 0.1735, 0.0902, -0.0700, -0.1109, -0.1188, 0.2261, 0.0574, -0.0971, -0.1747, 0.1925, 0.0925, -0.0805, 0.0451, -0.1640, 0.0601, 0.2350, 0.0033, -0.4263, -0.5463, 0.0604])" CHEMBL1709 SERTRALINE HYDROCHLORIDE CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl "tensor([-0.1959, 0.1470, 0.2549, 0.2451, 0.0318, -0.1735, -0.2422, 0.6180, 0.2846, 0.0718, -0.5931, 0.1350, 0.6695, 0.1451, -0.3249, -0.1192, -0.3923, 0.3730, -0.3482, -0.5667, -0.2424, 0.6941, -0.3714, 0.0199, 0.1351, -0.5866, -0.1998, 0.4497, 0.3738, 0.0834, -3.5479, 0.3387])" CHEMBL170988 PHENFORMIN N=C(N)NC(=N)NCCc1ccccc1 "tensor([ 0.1095, 0.0267, 0.7690, 0.1107, 0.0560, -0.2132, 0.2497, 0.1578, 0.3844, -0.1013, -0.0522, -0.0553, 0.0059, 0.1270, -0.2933, 0.1169, -0.1800, -0.0403, 0.0040, -0.1066, 0.1522, 0.3852, -0.0927, -0.0747, -0.1203, 0.2191, -0.0506, -0.4122, 0.1089, 0.3309, -0.9903, -0.1548])" CHEMBL1711 ISOPROTERENOL HYDROCHLORIDE CC(C)NCC(O)c1ccc(O)c(O)c1.Cl "tensor([-0.1297, 0.1025, -0.0957, 0.7391, -0.0660, -0.3443, -0.4657, 0.7072, 0.3030, 0.2734, -0.7536, 0.2720, 0.9379, 0.2845, -0.4781, -0.1377, -0.5214, 0.5581, -0.2610, -0.5652, -0.4745, 0.9361, -0.3137, 0.0808, 0.1342, -0.5375, -0.2730, 0.9709, 0.4137, 0.0174, -4.6944, 0.2740])" CHEMBL1711280 DOTHIEPIN HYDROCHLORIDE CN(C)CC/C=C1\c2ccccc2CSc2ccccc21.Cl "tensor([-0.1410, 0.1471, -0.1307, 0.3739, 0.0244, -0.0424, -0.3946, 0.4919, 0.1873, 0.0907, -0.5208, 0.0624, 0.5764, 0.1942, -0.3339, -0.2288, -0.3617, 0.3892, -0.2062, -0.3833, -0.4484, 0.8233, -0.3550, 0.0611, 0.1821, -0.4773, -0.1794, 0.4482, 0.2227, -0.0482, -3.3804, 0.0806])" CHEMBL1712842 MEPAZINE ACETATE CC(=O)O.CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1 "tensor([ 0.0432, 0.0843, 0.2468, 0.1173, 0.2404, 0.0268, 0.0065, 0.3868, 0.1542, 0.2931, -0.3404, -0.0662, 0.5591, 0.2919, -0.3512, -0.1980, -0.2593, 0.2429, 0.0893, -0.4202, -0.6977, 0.5110, -0.2265, 0.0097, -0.2278, -0.3301, 0.0242, 0.4675, 0.3045, -0.7562, -2.8328, -0.0355])" CHEMBL1713 CHLORPROMAZINE HYDROCHLORIDE CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.Cl "tensor([-0.0254, 0.1039, 0.1361, 0.3406, 0.1390, -0.1077, -0.3030, 0.4381, 0.2186, 0.2473, -0.6015, -0.0401, 0.5626, 0.2581, -0.3041, -0.1755, -0.3946, 0.3875, -0.1010, -0.4157, -0.5336, 0.6660, -0.3689, 0.1088, 0.0294, -0.3842, -0.0748, 0.6166, 0.2010, -0.4317, -3.3946, 0.0951])" CHEMBL1714 KETAMINE HYDROCHLORIDE CNC1(c2ccccc2Cl)CCCCC1=O.Cl "tensor([-0.2818, 0.0521, -0.0048, 0.3295, -0.1217, -0.1236, -0.4821, 0.5998, 0.3981, -0.1086, -0.7103, -0.1720, 0.8876, 0.2360, -0.4821, -0.1068, -0.4851, 0.3833, -0.4351, -0.4630, -0.3726, 0.8289, -0.3152, 0.1320, 0.0641, -0.5863, -0.4456, 0.7319, 0.3723, -0.2180, -4.4350, 0.2072])" CHEMBL1715 PIOGLITAZONE HYDROCHLORIDE CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.Cl "tensor([ 0.0162, 0.1164, 0.0839, 0.2774, -0.0980, -0.1255, -0.0802, 0.3970, -0.0159, 0.2396, -0.5160, 0.2646, 0.5581, 0.1947, -0.2887, -0.0630, -0.3592, 0.2547, -0.1146, -0.2057, -0.3674, 0.6159, 0.0222, 0.0907, 0.1219, -0.3367, -0.0840, 0.7371, -0.0101, -0.2846, -2.9468, 0.1972])" CHEMBL17157 TERFENADINE CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 "tensor([-0.0871, -0.1238, -0.1086, 0.0438, -0.0203, 0.0575, -0.1924, 0.3045, 0.0679, -0.0180, -0.3247, 0.0145, 0.4952, 0.1555, -0.2652, -0.0427, -0.1289, 0.1621, -0.0478, -0.2380, -0.2887, 0.4498, -0.1671, -0.0310, 0.1391, -0.4478, -0.2284, 0.2622, 0.1798, 0.0396, -2.0879, 0.0893])" CHEMBL1716 CYPROHEPTADINE HYDROCHLORIDE CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.Cl "tensor([-1.9932e-01, 1.2323e-01, 1.5821e-01, 3.2563e-01, 3.0795e-03, 4.3646e-03, -2.5126e-01, 4.3579e-01, 2.8244e-01, 1.2377e-02, -5.7388e-01, -4.6594e-02, 7.1223e-01, 2.3912e-01, -2.3098e-01, -2.2570e-01, -2.4052e-01, 2.2971e-01, -1.9883e-01, -2.5285e-01, -3.1197e-01, 6.9227e-01, -3.3081e-01, 4.0057e-02, -4.1231e-02, -6.0159e-01, -2.5363e-01, 3.2261e-01, 3.2339e-01, 4.7083e-02, -3.2339e+00, 1.0589e-01])" CHEMBL1717 TICLOPIDINE HYDROCHLORIDE Cl.Clc1ccccc1CN1CCc2sccc2C1 "tensor([ 0.0780, 0.3473, 0.5607, 0.2356, -0.1301, 0.0708, 0.1482, 0.1010, 0.1595, -0.0535, -0.1992, 0.1120, 0.2444, -0.0478, -0.0673, 0.1045, -0.2009, 0.1419, 0.0511, 0.1135, 0.0293, 0.2900, -0.1581, 0.0020, 0.0579, -0.3844, -0.1706, -0.2039, 0.3444, 0.2819, -0.8527, 0.0906])" CHEMBL1718 NALOXONE HYDROCHLORIDE C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl "tensor([-0.2133, -0.0151, -0.0812, 0.2859, 0.0802, 0.0377, -0.0968, 0.3070, 0.1893, 0.0537, -0.3022, 0.0750, 0.4308, 0.0751, -0.2908, -0.1409, -0.2328, 0.2325, -0.0457, -0.2943, -0.2463, 0.2712, 0.0025, 0.0196, 0.2478, -0.4616, -0.2053, 0.3552, 0.0893, -0.0519, -1.6985, 0.0844])" CHEMBL1719 OLOPATADINE HYDROCHLORIDE CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21.Cl "tensor([-0.1368, 0.0644, -0.1359, 0.4469, 0.0153, -0.0342, -0.3449, 0.4452, 0.2192, 0.0607, -0.5471, 0.0829, 0.5245, 0.1806, -0.2541, -0.2457, -0.3399, 0.3051, -0.1226, -0.2081, -0.3805, 0.6322, -0.3466, 0.0166, 0.1090, -0.3551, -0.0921, 0.4458, 0.1554, -0.0116, -2.8246, 0.0879])" CHEMBL1720 PALONOSETRON HYDROCHLORIDE Cl.O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2 "tensor([-0.0022, 0.0830, -0.0040, 0.2779, 0.2803, -0.0421, -0.2358, 0.1479, -0.0433, 0.1951, -0.1707, 0.1903, -0.0500, 0.0483, -0.0028, -0.0303, -0.2536, 0.2498, 0.0669, -0.1115, -0.1331, 0.0623, -0.0582, 0.0142, 0.3400, -0.0129, -0.0890, 0.1334, 0.1333, -0.1749, -0.6405, 0.0901])" CHEMBL1722 METHYLPHENIDATE HYDROCHLORIDE COC(=O)C(c1ccccc1)C1CCCCN1.Cl "tensor([-0.2326, 0.1440, 0.3175, 0.4000, 0.0689, -0.0681, -0.4201, 0.5143, 0.3886, 0.1232, -0.5943, -0.1639, 0.7594, 0.2538, -0.2945, -0.0633, -0.5635, 0.3766, -0.3005, -0.5152, -0.3694, 0.9094, -0.4442, 0.0928, 0.1491, -0.5963, -0.4469, 0.4073, 0.2841, -0.1044, -4.1919, 0.0797])" CHEMBL1722209 TOLTERODINE TARTRATE Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1.O=C(O)C(O)C(O)C(=O)O "tensor([-0.0177, 0.1203, 0.1457, 0.3971, 0.1188, -0.1555, -0.3043, 0.2716, 0.2066, 0.1995, -0.4568, 0.0293, 0.5044, 0.1619, -0.1194, -0.0908, -0.2983, 0.2168, -0.0630, -0.2735, -0.1917, 0.3784, -0.2568, 0.0445, 0.1232, -0.2078, -0.1950, 0.2944, 0.0064, 0.0486, -2.1378, 0.0854])" CHEMBL1723 ALFUZOSIN HYDROCHLORIDE COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC.Cl "tensor([-0.0236, 0.1279, 0.0983, 0.1728, 0.0984, 0.0409, -0.2612, 0.2931, 0.1847, 0.2787, -0.4426, -0.0811, 0.3854, 0.1097, -0.2058, -0.0100, -0.4357, 0.3587, -0.1640, -0.3929, -0.4878, 0.3900, -0.2156, 0.0316, 0.0686, -0.2559, -0.1249, 0.4880, 0.2274, -0.3015, -2.5134, 0.1576])" CHEMBL1723241 SULFACETAMIDE SODIUM CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1.O.[Na+] "tensor([-0.1532, 0.0487, 0.0849, 0.5407, -0.0530, -0.1737, -0.7041, 0.5379, 0.3834, 0.2024, -0.7221, -0.0854, 0.9286, 0.2210, -0.5477, -0.1032, -0.6334, 0.4470, -0.1846, -0.4932, -0.4818, 0.9196, -0.2149, 0.0306, 0.1431, -0.4860, -0.4358, 0.8324, 0.2898, -0.1711, -4.6591, 0.1504])" CHEMBL1724 MEPENZOLATE BROMIDE C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-] "tensor([-0.0143, 0.1010, 0.1074, 0.1109, -0.0264, -0.0806, -0.3492, 0.4044, 0.0140, 0.0495, -0.4601, -0.1032, 0.6610, 0.4940, -0.2183, 0.0264, -0.1061, 0.5397, -0.0899, -0.4022, -0.2820, 0.7012, -0.1747, 0.0274, -0.0175, -0.5146, -0.1710, 0.4274, 0.2515, -0.0611, -2.8028, 0.0264])" CHEMBL1725 IOPROMIDE COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I "tensor([-0.1387, 0.1244, -0.2293, 0.4069, 0.1680, -0.0449, -0.0300, 0.4170, 0.1774, 0.1247, -0.2288, -0.0266, 0.4225, 0.2111, -0.2509, -0.1765, -0.2462, 0.3258, -0.0504, -0.3264, -0.1984, 0.4841, -0.1065, 0.0612, 0.0115, -0.2910, -0.1633, 0.4780, 0.2194, -0.3138, -2.2313, -0.0205])" CHEMBL1725730 LEVOMEPROMAZINE MALEATE COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2.O=C(O)/C=C\C(=O)O "tensor([ 8.9104e-03, 7.4945e-02, 1.8648e-01, 1.0647e-01, 1.5884e-01, -6.6649e-02, -5.9147e-02, 3.8838e-01, 1.0161e-01, 1.7102e-01, -4.7077e-01, 2.7090e-02, 4.2523e-01, 2.6284e-01, -3.1601e-01, -2.3262e-01, -3.2520e-01, 2.5597e-01, 7.7819e-02, -2.7962e-01, -4.6267e-01, 5.7259e-01, -1.8532e-01, 9.0008e-03, 1.5238e-03, -2.6019e-01, 9.8022e-02, 5.1077e-01, 1.6850e-01, -5.8102e-01, -2.3189e+00, 3.0188e-02])" CHEMBL1726 NISOLDIPINE COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-] "tensor([-0.2501, 0.1558, 0.1775, 0.3516, 0.0722, -0.0320, -0.3333, 0.3642, 0.3244, 0.0721, -0.5728, -0.1062, 0.4889, 0.2425, -0.2527, -0.0748, -0.2861, 0.2276, -0.1764, -0.3015, -0.0889, 0.4305, -0.5109, 0.1211, 0.1103, -0.2212, -0.1348, 0.4417, 0.2478, -0.1356, -2.6106, 0.0811])" CHEMBL1727 CEPHALEXIN CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1 "tensor([-0.2660, 0.1645, 0.2676, 0.3749, 0.0733, -0.0993, -0.3466, 0.3817, 0.2735, 0.2572, -0.6142, -0.1494, 0.7354, 0.2700, -0.1958, -0.0320, -0.4670, 0.2148, -0.1795, -0.1666, -0.2066, 0.5602, -0.3109, 0.1228, 0.1409, -0.3590, -0.2520, 0.5610, 0.1499, -0.0447, -3.0535, 0.1252])" CHEMBL1727605 BISMUTH SUBCARBONATE C(=O)(O[Bi]=O)O[Bi]=O "tensor([-1.9962e-01, 5.9604e-01, -1.0128e+00, -1.0046e+00, -1.8113e+00, -2.7367e-01, -2.2280e-01, -1.8259e-01, -1.1570e+00, 2.5697e+00, -9.7692e-01, -4.6569e-01, 1.0569e+00, 5.7987e-01, 9.1978e-01, 1.6516e-01, -8.3355e-02, 5.5033e-01, 2.0188e-03, 4.2634e-01, 6.5542e-01, -2.4438e-01, 6.3400e-01, -9.9216e-01, 4.7610e-01, 1.6452e+00, -1.2801e-01, -6.7293e-01, -3.1150e-01, -4.2163e-01, -8.4855e-01, 1.8357e-01])" CHEMBL1728 LOMEFLOXACIN HYDROCHLORIDE CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.Cl "tensor([-0.1937, 0.0216, -0.0336, 0.5059, 0.0676, -0.1114, -0.3427, 0.4523, 0.0949, 0.1814, -0.5571, 0.1810, 0.5641, 0.1767, -0.2890, 0.1234, -0.0586, 0.3727, -0.0566, -0.4186, 0.0255, 0.2950, -0.3086, 0.3346, 0.1329, -0.1394, -0.2196, 0.7343, 0.1267, -0.1105, -2.9896, 0.2646])" CHEMBL1729 CISAPRIDE COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC "tensor([-0.0395, -0.0109, 0.2278, 0.2156, 0.2419, -0.0073, -0.0345, 0.3394, -0.0724, 0.1344, -0.3505, -0.0320, 0.4260, 0.0691, -0.2559, -0.0179, -0.3138, 0.3177, 0.1159, -0.4098, -0.4972, 0.5821, -0.0919, -0.0053, 0.0507, -0.3376, 0.0630, 0.4830, 0.0775, -0.5614, -2.2378, 0.0641])" CHEMBL1730 CEFOTAXIME CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 "tensor([-0.1299, 0.1160, -0.0349, 0.2691, 0.1584, -0.0738, -0.3828, 0.3544, 0.1482, 0.0428, -0.5184, -0.0835, 0.5136, 0.1989, -0.2048, 0.0164, -0.4304, 0.2913, -0.0189, -0.3350, -0.2900, 0.5087, -0.3591, 0.2049, 0.1698, -0.0478, -0.1577, 0.4824, 0.0337, -0.0771, -2.4118, 0.0400])" CHEMBL1731 MEZLOCILLIN CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O "tensor([-0.1470, 0.0311, 0.0745, 0.2567, 0.0495, -0.0714, -0.0685, 0.2471, 0.1702, 0.2196, -0.3089, -0.0582, 0.4931, 0.1476, -0.2308, -0.0211, -0.3372, 0.0972, -0.1027, -0.1475, -0.1632, 0.3416, -0.1581, 0.0269, 0.0923, -0.2021, -0.1886, 0.4867, 0.2749, -0.1524, -1.9609, 0.0810])" CHEMBL1732 DIHYDROERGOTAMINE CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 "tensor([-0.1384, 0.1936, 0.3371, 0.1606, 0.0285, -0.0868, 0.1115, 0.1329, 0.1646, 0.1857, -0.3461, 0.0342, 0.3439, 0.1488, -0.3362, -0.1116, -0.2416, 0.2258, -0.1162, -0.3449, -0.0049, 0.3456, -0.1390, 0.0030, 0.0733, -0.3927, -0.0719, 0.1090, 0.0627, 0.1089, -1.6145, -0.0417])" CHEMBL1734 SOLIFENACIN O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1 "tensor([-0.1597, 0.0985, 0.4124, 0.0516, -0.0228, 0.1281, 0.4145, 0.0008, 0.0828, 0.2516, 0.1030, -0.0240, -0.0010, 0.0554, 0.1002, 0.0345, 0.0005, -0.1336, -0.0687, 0.0595, 0.2721, 0.0789, -0.2452, -0.0379, 0.0575, -0.0071, -0.0912, -0.3653, 0.2043, 0.1723, 0.0458, -0.0053])" CHEMBL1735 INDINAVIR SULFATE CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O=S(=O)(O)O "tensor([ 0.0360, 0.1923, 0.4357, 0.3203, -0.1513, -0.0707, 0.1059, 0.1909, 0.2005, 0.1169, -0.1307, -0.0117, 0.3016, 0.1343, -0.1662, -0.0390, -0.2472, 0.1022, 0.1040, -0.1569, 0.0976, 0.4538, -0.2499, 0.0331, -0.0291, -0.2592, -0.2389, 0.0072, 0.2292, 0.1863, -1.3769, 0.1220])" CHEMBL1736 METRIZOIC ACID CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I "tensor([ 0.0065, 0.1061, -0.1222, 0.4685, 0.2409, -0.1407, -0.2545, 0.4909, 0.3726, 0.2926, -0.6158, -0.2205, 0.7357, 0.4511, -0.4215, -0.1179, -0.4715, 0.3533, 0.0406, -0.3161, -0.1422, 0.7212, -0.0703, 0.0585, 0.0637, -0.3235, -0.2690, 0.7858, 0.2767, -0.4543, -3.5188, 0.0921])" CHEMBL1737 SILDENAFIL CITRATE CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.O=C(O)CC(O)(CC(=O)O)C(=O)O "tensor([-1.4770e-01, 1.0909e-03, -1.1081e-02, 3.0838e-01, -5.1445e-02, -4.6246e-02, -2.2526e-01, 2.2575e-01, 1.0346e-01, 1.3177e-01, -2.3240e-01, -3.2512e-02, 3.4566e-01, 2.3893e-01, -2.1792e-01, -4.0425e-02, -1.2808e-01, 6.8690e-02, -3.5990e-02, -1.4229e-01, -6.9907e-02, 1.5629e-01, -3.0242e-02, 3.6137e-02, 1.2249e-01, -3.8468e-02, -7.8923e-02, 5.4236e-01, 4.0417e-02, -2.0219e-02, -1.5953e+00, 5.6638e-02])" CHEMBL1738 DEXRAZOXANE C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 "tensor([-0.2462, 0.2242, -0.0161, 0.7262, -0.0484, -0.1280, -0.4677, 0.5031, 0.2204, 0.2051, -0.3923, -0.1663, 0.7529, 0.4364, -0.4422, -0.0931, -0.5248, 0.5368, -0.0409, -0.4952, -0.3461, 0.8251, -0.2459, -0.1468, -0.0228, -0.1467, -0.1886, 0.9381, 0.3385, -0.1423, -3.8539, 0.1225])" CHEMBL1738797 ALECTINIB CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O "tensor([-0.1887, 0.0297, 0.1587, 0.3740, -0.0550, -0.0287, -0.0151, 0.2521, -0.0263, 0.1325, -0.3239, 0.0806, 0.4335, 0.0498, -0.2550, 0.0828, -0.2346, 0.2024, -0.0497, -0.2025, 0.0466, 0.5118, -0.0445, 0.1150, 0.1033, -0.3487, -0.1920, 0.3300, 0.1880, 0.1951, -2.0820, 0.1928])" CHEMBL1738990 LEVOPROPOXYPHENE CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C "tensor([ 0.2068, 0.0892, 0.3731, 0.2098, -0.1930, -0.0728, 0.1531, 0.1174, 0.1968, 0.1860, -0.3307, 0.2135, 0.6986, 0.5039, -0.4835, -0.0664, -0.2663, 0.1673, 0.0528, -0.2933, 0.0956, 0.5267, 0.1256, 0.0480, 0.0493, -0.7330, -0.4148, 0.2955, 0.0992, -0.0885, -3.0640, -0.0267])" CHEMBL1739 METOCURINE IODIDE COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3.[I-].[I-] "tensor([-0.0114, 0.1140, 0.2697, 0.1800, 0.2409, 0.0308, 0.0479, 0.2320, 0.0171, 0.2115, -0.4004, 0.1031, 0.2874, 0.0677, -0.0714, -0.1322, -0.2688, 0.1824, 0.0594, -0.2008, -0.1349, 0.4112, -0.0916, -0.1017, 0.1479, -0.3177, 0.1202, 0.2187, -0.0048, -0.2455, -1.3413, 0.0247])" CHEMBL174 AMPICILLIN CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O "tensor([-0.1599, -0.0091, 0.1886, 0.3355, 0.0996, -0.0898, -0.0810, 0.3671, 0.2381, 0.3241, -0.5928, -0.0054, 0.7452, 0.1635, -0.2835, -0.0640, -0.3745, 0.1560, -0.1924, -0.2163, -0.2799, 0.4625, -0.2282, -0.0098, -0.0153, -0.4994, -0.2363, 0.6278, 0.4545, -0.1486, -3.0512, 0.1860])" CHEMBL1740513 ISAXONINE CC(C)Nc1ncccn1 "tensor([ 7.1773e-02, 2.0706e-01, 3.8511e-01, 7.1963e-01, -2.5333e-01, -3.2644e-01, -5.6476e-01, 1.0939e+00, 3.1859e-01, 4.0788e-01, -9.2769e-01, -3.9346e-02, 1.6683e+00, 2.8667e-01, -7.0073e-01, 4.2102e-03, -7.9246e-01, 5.9834e-01, -2.7966e-01, -6.1195e-01, -9.5169e-01, 1.4894e+00, -3.1793e-01, 1.2498e-01, -1.1192e-01, -1.1077e+00, -6.7584e-01, 1.5052e+00, 9.2156e-01, -8.0524e-01, -7.6350e+00, 4.6624e-01])" CHEMBL1740659 FURSULTIAMINE C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N "tensor([-0.2372, 0.1955, 0.2597, 0.5299, 0.0154, -0.0709, 0.0213, 0.3281, 0.2154, 0.3407, -0.3629, -0.0415, 0.6246, 0.1596, -0.1769, -0.0955, -0.4735, 0.2959, -0.1604, -0.4473, -0.1214, 0.4794, -0.3749, 0.1375, 0.0392, -0.3524, -0.4644, 0.4067, 0.2578, 0.1394, -2.8169, 0.2048])" CHEMBL1741 CLARITHROMYCIN CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O "tensor([-0.1224, 0.0853, 0.0055, 0.1306, 0.0457, -0.0351, -0.1786, 0.1337, -0.0594, 0.2800, -0.0616, -0.0230, 0.2251, 0.0024, -0.3286, 0.1516, -0.2149, -0.0255, 0.0865, -0.1663, -0.1192, 0.2649, -0.0557, 0.1409, 0.0628, -0.2438, -0.0884, 0.2346, 0.0590, -0.0671, -1.3278, 0.1166])" CHEMBL1741134 PICOSULFURIC ACID O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1 "tensor([-0.0214, -0.0931, 0.4142, -0.2360, 0.0068, 0.0219, 0.3483, 0.0443, -0.0725, 0.0148, -0.1710, 0.0427, 0.2286, 0.0580, -0.0066, -0.0384, -0.0132, -0.0649, -0.0010, 0.1775, 0.0384, 0.1322, -0.0404, -0.1708, -0.0556, 0.1442, 0.1661, -0.2027, -0.0034, -0.0853, 0.0955, 0.0353])" CHEMBL1742423 BILASTINE CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21 "tensor([-9.4132e-02, 2.4666e-02, 3.9208e-01, 3.1654e-01, -1.2441e-03, -3.3227e-02, 7.7950e-03, 2.9035e-01, 1.8361e-02, 2.2821e-01, -2.2888e-01, 9.9683e-02, 4.6781e-01, 5.7740e-02, -2.2612e-01, 1.2748e-01, -2.5190e-01, 1.5801e-01, 2.9824e-02, -2.2808e-01, -1.0320e-02, 4.4185e-01, -1.5272e-01, 1.7368e-01, 1.1978e-01, -3.2079e-01, -2.6451e-01, 3.6055e-01, 5.4299e-02, -1.9783e-01, -2.2477e+00, 1.2235e-01])" CHEMBL1742424 CELIPROLOL HYDROCHLORIDE CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1.Cl "tensor([-0.1308, 0.1789, -0.0749, 0.3370, -0.0575, -0.0813, -0.3618, 0.3879, 0.1587, 0.2087, -0.3221, 0.1177, 0.4258, 0.1841, -0.3216, 0.1381, -0.3643, 0.2279, -0.1104, -0.2266, -0.0992, 0.4891, -0.1938, 0.1896, 0.3035, -0.0952, -0.2479, 0.6489, 0.0858, -0.1204, -2.7641, 0.1110])" CHEMBL1742471 EBROTIDINE N=C(N)Nc1nc(CSCCN/C=N/S(=O)(=O)c2ccc(Br)cc2)cs1 "tensor([ 0.2512, -0.0282, 0.2172, -0.0600, 0.1590, -0.0813, 0.2169, 0.2528, -0.1089, -0.0948, -0.0576, 0.0835, 0.1320, -0.1217, -0.1535, 0.0334, -0.1938, 0.0946, 0.1540, -0.0561, -0.3330, 0.1010, 0.0632, -0.0477, -0.1339, 0.2410, 0.1676, 0.0645, -0.1267, -0.5954, -0.4531, 0.0451])" CHEMBL1742982 AFLIBERCEPT 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1742990 BELATACEPT 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1742991 BENRALIZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1742992 BLINATUMOMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1742994 BRENTUXIMAB VEDOTIN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1742996 BRODALUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1743007 DARATUMUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1743010 ELOTUZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1743029 IBALIZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1743034 IXEKIZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1743041 MOGAMULIZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1743043 MOXETUMOMAB PASUDOTOX 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1743047 NECITUMUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1743048 OBINUTUZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1743049 OLARATUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1743062 RAMUCIRUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1743068 SECUKINUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1743070 SILTUXIMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1743082 TRASTUZUMAB EMTANSINE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1743087 VEDOLIZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1743090 TECHNETIUM TC 99M ARCITUMOMAB [Tc] "tensor([-0.0431, 0.1982, -0.3658, 0.2694, 0.8105, 0.4102, 0.1844, 0.1289, -0.2511, 0.3977, -0.3371, 0.5375, -0.4825, 0.3232, 0.0744, 0.1956, 0.2264, -0.0667, 0.1550, -0.1603, 0.0302, 0.1033, -0.8841, 0.5208, 0.5177, 0.4528, 0.4511, 0.3117, 0.0769, 0.0762, -0.7535, 0.1966])" CHEMBL1744033 BISMUTH SUBCITRATE C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[K+].[K+].[K+].[Bi+3] "tensor([-1.4989e-01, -2.2124e-01, 8.8576e-02, 5.6490e-01, 3.5681e-02, 2.0977e-02, -1.1710e-01, 6.7867e-02, 2.9893e-01, -1.8636e-01, -4.6247e-01, 4.9193e-04, 2.8479e-01, 2.8335e-01, -1.4669e-01, -3.5847e-01, -1.1575e-01, 5.6337e-02, 7.2088e-03, -1.3962e-01, -2.3678e-01, -2.5351e-03, 1.0878e-01, 6.3120e-02, 5.8485e-02, -4.7669e-01, -2.0328e-01, 5.5090e-01, 1.1966e-01, -7.3053e-02, -1.9225e+00, -4.3138e-02])" CHEMBL1744447 ROSUVASTATIN CALCIUM CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2] "tensor([ 0.1422, 0.1749, 0.0482, 0.1192, -0.1617, -0.0021, -0.0959, 0.0796, 0.0407, 0.0327, -0.2614, -0.0698, 0.2025, 0.1991, -0.0534, -0.0037, -0.0615, 0.2335, 0.0232, -0.0913, -0.0694, 0.3342, -0.0325, 0.0089, -0.0384, -0.2151, -0.1117, 0.1218, 0.2060, 0.1479, -0.9521, 0.2164])" CHEMBL1746 SODIUM PHENYLBUTYRATE O=C([O-])CCCc1ccccc1.[Na+] "tensor([ 0.0206, 0.0080, -0.1084, 0.0582, 0.0847, -0.0634, -0.0916, 0.0124, -0.0088, 0.2865, -0.1079, 0.0164, -0.1764, -0.0350, 0.1311, 0.0257, -0.1030, -0.1051, -0.1066, 0.0525, -0.2120, 0.0213, 0.0172, -0.1600, 0.1285, 0.4898, 0.0433, -0.2641, -0.1371, 0.0675, -0.0849, -0.0157])" CHEMBL1747 TOBRAMYCIN NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O "tensor([-0.2392, 0.1196, -0.0975, 0.2188, 0.1569, 0.0667, -0.1686, 0.1719, -0.0156, -0.0185, 0.0599, 0.0450, 0.0169, -0.2544, -0.3079, 0.0981, -0.0949, 0.0101, 0.1139, -0.1220, -0.1966, 0.2374, -0.1170, -0.0660, -0.0386, -0.4000, -0.0867, 0.0077, 0.1898, -0.0872, -1.2201, 0.1144])" CHEMBL1749 EDETATE DISODIUM O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O.[Na+].[Na+] "tensor([-0.0999, -0.0764, -0.1722, 0.3841, -0.0966, 0.1017, 0.0334, -0.0548, 0.0283, 0.1119, 0.2955, -0.0732, -0.0493, 0.0313, 0.0779, -0.1057, 0.0300, -0.1112, 0.2314, -0.0151, -0.0888, -0.1022, -0.0417, -0.0999, 0.0456, 0.3104, 0.0157, 0.0684, -0.1464, -0.0457, 0.0385, -0.0520])" CHEMBL175 DEXIBUPROFEN CC(C)Cc1ccc([C@H](C)C(=O)O)cc1 "tensor([-0.5000, 0.1768, 0.8274, 0.8114, -0.1312, -0.1710, -0.0753, 0.6483, 0.2625, 0.3124, -0.8042, 0.0068, 1.1499, 0.1433, -0.4934, -0.0102, -0.5919, 0.4295, -0.3544, -0.5634, -0.0654, 1.1701, -0.3185, 0.0266, 0.1607, -0.8923, -0.4293, 0.6621, 0.4620, 0.1672, -5.0099, 0.2770])" CHEMBL1750 CLOFARABINE Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F "tensor([-0.1277, 0.2572, -0.0588, 0.2779, 0.3179, -0.0196, -0.2640, 0.1813, 0.2491, -0.1190, -0.1636, 0.0692, 0.2584, 0.0381, -0.2235, -0.0811, -0.0831, 0.1537, 0.0114, -0.1771, -0.3678, 0.1956, -0.2325, -0.0671, -0.1082, -0.2912, 0.0234, 0.1117, 0.1650, 0.0148, -2.1395, 0.1611])" CHEMBL1751 DIGOXIN C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O "tensor([-0.1080, -0.0262, -0.0388, 0.2918, -0.0546, -0.0475, -0.1567, 0.2806, -0.1481, 0.1582, -0.1183, -0.0941, 0.0655, 0.0388, -0.2969, -0.0163, -0.1792, 0.0964, 0.1575, -0.2557, -0.2038, 0.2591, -0.0957, 0.0129, 0.0240, -0.3074, -0.1504, 0.1720, 0.1621, -0.1127, -1.1791, 0.1868])" CHEMBL1752 DYPHYLLINE Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O "tensor([-0.3554, 0.2585, 0.0317, 0.4221, 0.0514, -0.2678, -0.4788, 0.6558, 0.3500, -0.0372, -0.4531, -0.0407, 0.7252, 0.2693, -0.4773, -0.0815, -0.4964, 0.4623, -0.4495, -0.6482, -0.3393, 0.7587, -0.3091, 0.1284, 0.1994, -0.2642, -0.4119, 0.8767, 0.3524, -0.2928, -4.1582, 0.0591])" CHEMBL175247 ORLISTAT CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O "tensor([-0.0504, 0.1205, -0.1117, 0.3477, -0.2535, -0.0261, -0.2054, 0.2604, 0.1073, 0.2592, -0.1475, -0.1363, 0.2549, -0.0208, -0.2214, 0.2565, -0.2838, 0.1492, -0.0929, -0.5410, -0.1435, 0.3220, -0.0778, 0.2294, 0.1166, -0.2972, -0.3320, 0.3446, -0.0900, -0.1276, -2.2080, 0.2120])" CHEMBL1753 CLINDAMYCIN CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 "tensor([-0.1037, 0.2699, 0.0049, 0.3261, -0.1516, -0.1570, -0.3644, 0.4982, -0.0568, 0.3811, -0.2928, 0.0287, 0.4242, -0.0256, -0.4138, 0.2340, -0.0964, 0.1345, 0.1748, -0.4693, -0.2810, 0.5675, -0.0855, 0.2488, 0.0530, -0.4420, -0.1113, 0.5225, 0.2041, 0.0432, -2.8266, 0.2451])" CHEMBL1754 DOXAPRAM CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O "tensor([ 2.0034e-02, -3.7289e-02, -1.7814e-01, 2.1802e-01, -1.7339e-01, 4.7188e-04, -1.9515e-01, 3.3123e-01, 3.5827e-02, 1.0142e-01, -1.8997e-01, 1.5805e-01, 5.8673e-01, 2.4324e-01, -3.0044e-01, 3.1159e-02, -9.2103e-02, 2.1756e-01, 1.0461e-01, -2.8572e-01, -1.9921e-01, 6.0528e-01, -1.5538e-01, 1.9463e-01, 1.3462e-01, -4.8885e-01, -2.3348e-01, 4.8085e-01, 1.2383e-01, 4.5209e-02, -2.7807e+00, 1.4352e-01])" CHEMBL1755 CONIVAPTAN Cc1nc2c([nH]1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1-2 "tensor([ 0.0614, 0.0476, 0.4302, -0.0380, 0.0148, -0.0289, 0.0829, 0.2035, 0.1881, 0.0298, -0.4449, -0.0140, 0.5232, 0.2221, -0.1735, 0.0057, -0.2714, 0.1436, -0.0139, -0.0450, 0.0213, 0.6264, -0.2315, -0.0600, 0.0334, -0.4420, -0.2251, 0.1118, 0.2344, -0.0335, -1.8793, 0.1233])" CHEMBL1756 ESTRAMUSTINE PHOSPHATE C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O "tensor([-0.2449, 0.1551, 0.1518, 0.3951, -0.0629, -0.0224, -0.1513, 0.2481, 0.1255, 0.1662, -0.2384, -0.2926, 0.4438, 0.2036, -0.2959, -0.0844, -0.3472, 0.2039, -0.1874, -0.3321, -0.1192, 0.4308, -0.1500, -0.0904, 0.0085, -0.2977, -0.1712, 0.3708, 0.1044, -0.0720, -2.1361, 0.1905])" CHEMBL175691 RILPIVIRINE Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1 "tensor([-0.1556, -0.0284, 0.7858, 0.1015, 0.2086, -0.1892, 0.2672, 0.3056, 0.0449, 0.2284, -0.6590, 0.1813, 0.6601, 0.1330, -0.3447, -0.1000, -0.4394, 0.3438, -0.0877, -0.3011, -0.0848, 0.7026, -0.2734, -0.1035, 0.0197, -0.4505, -0.1119, 0.3829, 0.2873, -0.0462, -2.5604, 0.2552])" CHEMBL1757 FOSFOMYCIN C[C@@H]1O[C@@H]1P(=O)(O)O "tensor([-0.6140, 0.5467, 0.1844, 1.1760, 0.2177, -0.3958, -1.2483, 1.1489, 0.2340, 0.8258, -1.1416, -0.2739, 2.2378, 0.6106, -0.8175, 0.1214, -0.9583, 1.1253, -0.2146, -1.4182, -1.0851, 2.0872, -0.6106, -0.2233, -0.0105, -0.9571, -0.1128, 1.6378, 0.6846, -0.1627, -9.3804, 0.2762])" CHEMBL1760 TERBUTALINE CC(C)(C)NCC(O)c1cc(O)cc(O)c1 "tensor([-4.1634e-01, -3.1719e-03, 4.0154e-01, 3.7308e-01, 5.9182e-02, -5.1208e-02, -2.6115e-01, 4.6394e-01, 2.4738e-01, 2.2107e-01, -6.7684e-01, -1.3655e-02, 9.9243e-01, 3.4569e-01, -5.4147e-01, -1.9666e-01, -5.6017e-01, 3.8634e-01, -2.4745e-01, -6.8081e-01, -3.6356e-01, 1.0410e+00, -2.1221e-01, -2.3547e-01, 2.0939e-01, -6.4690e-01, -2.7483e-01, 8.5518e-01, 3.6908e-01, 1.7493e-01, -4.7035e+00, 2.6277e-01])" CHEMBL1761 PROCYCLIDINE HYDROCHLORIDE Cl.OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1 "tensor([ 0.0328, -0.0226, -0.0200, 0.0361, 0.1024, 0.0049, -0.2084, 0.0941, 0.0769, -0.0364, 0.0383, -0.0099, 0.1745, -0.0404, -0.0580, 0.1793, -0.1885, 0.1400, -0.0714, -0.1031, -0.1359, 0.0656, -0.0267, 0.0490, 0.1837, -0.1840, -0.2580, 0.0008, -0.0327, -0.0935, -0.7201, -0.0154])" CHEMBL1762 TOCAINIDE Cc1cccc(C)c1NC(=O)C(C)N "tensor([-0.4072, 0.1869, 1.2479, 0.6013, 0.1017, -0.3074, -0.0729, 0.4504, 0.6049, 0.4298, -0.8508, -0.0360, 1.2078, 0.3330, -0.6137, -0.0719, -0.8949, 0.5559, -0.2969, -0.5269, 0.3608, 1.3523, -0.5961, -0.1572, 0.2875, -0.8101, -0.6972, 0.4488, 0.5141, 0.2690, -5.3773, 0.2711])" CHEMBL1763 HYDROFLUMETHIAZIDE NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O "tensor([ 0.0184, 0.0118, 0.1862, 0.2393, 0.2840, -0.0859, 0.0667, 0.3210, 0.1818, -0.2459, -0.2574, 0.0477, 0.3366, 0.0503, -0.4209, -0.0997, -0.3282, 0.3177, 0.0054, -0.2576, -0.3776, 0.3054, 0.1031, 0.0318, -0.1412, -0.0323, 0.1529, 0.4315, 0.0451, -0.5599, -2.0862, 0.2252])" CHEMBL1764 LEVOMEPROMAZINE COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2 "tensor([ 6.4136e-03, 1.1292e-01, 2.9659e-01, 1.1029e-01, 2.1017e-01, -2.7764e-03, -3.9401e-02, 4.8220e-01, 8.9676e-02, 1.9748e-01, -5.3244e-01, 1.6611e-03, 6.2042e-01, 2.5682e-01, -3.5465e-01, -2.6889e-01, -3.5477e-01, 3.2693e-01, 1.0119e-01, -4.0409e-01, -6.0517e-01, 7.7953e-01, -1.8849e-01, -3.5809e-03, -6.2412e-02, -4.9440e-01, 6.5867e-02, 6.3898e-01, 2.3396e-01, -8.2099e-01, -3.1923e+00, 7.4370e-02])" CHEMBL1766 DESOXIMETASONE C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO "tensor([-0.1677, 0.0543, -0.0265, 0.4736, 0.0711, -0.2475, -0.3563, 0.3483, 0.0321, 0.0372, -0.4622, -0.0104, 0.4554, 0.3410, -0.6450, -0.0960, -0.3485, 0.2859, -0.0866, -0.4173, -0.1078, 0.5224, -0.1792, -0.0887, -0.0870, -0.2822, -0.1977, 0.3601, 0.3277, -0.0731, -2.6317, 0.0275])" CHEMBL1768 BETHANECHOL CHLORIDE CC(C[N+](C)(C)C)OC(N)=O.[Cl-] "tensor([-0.1258, 0.4113, 0.1319, 0.7622, -0.1297, -0.2196, -0.9347, 0.6282, 0.3188, 0.2755, -0.7352, -0.0637, 1.1739, 0.3386, -0.6065, 0.1508, -0.7593, 0.4531, 0.0075, -0.8363, -0.5675, 1.5208, -0.2039, 0.1630, 0.5117, -0.8000, -0.6157, 1.1236, 0.3696, -0.3229, -6.3135, 0.1950])" CHEMBL1769 PROPOXYCAINE HYDROCHLORIDE CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC.Cl "tensor([-1.2925e-01, 1.7659e-02, 1.1052e-01, 3.9518e-01, -8.7154e-02, 1.4689e-01, -1.1920e-01, 3.0605e-01, -1.7972e-01, 3.7349e-01, -2.1702e-01, 6.8552e-02, 6.2979e-01, 9.6453e-02, -4.0771e-01, 1.2448e-01, -2.5792e-01, 1.6494e-01, 1.1298e-02, -3.0880e-01, -1.8810e-01, 5.7037e-01, 2.8586e-02, 2.5149e-01, -8.3363e-02, -2.5456e-01, -3.2286e-03, 7.2670e-01, 6.1381e-02, -4.6496e-01, -3.7958e+00, 3.0730e-01])" CHEMBL177 AMIKACIN NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O "tensor([-0.2585, -0.0219, -0.1055, 0.1271, 0.2350, 0.0709, -0.1182, 0.1792, -0.0811, 0.0806, 0.0654, -0.0869, -0.0143, -0.2662, -0.2875, 0.0620, 0.0608, 0.0045, 0.0911, -0.0701, -0.2139, 0.2343, -0.1121, 0.0278, -0.0177, -0.3592, -0.1539, 0.0234, 0.1938, 0.0470, -0.9549, 0.0739])" CHEMBL1770 LEVAMISOLE HYDROCHLORIDE Cl.c1ccc([C@H]2CN3CCSC3=N2)cc1 "tensor([ 0.0119, 0.1926, -0.0404, 0.2965, 0.2536, -0.1073, -0.3027, 0.1892, -0.0041, 0.1875, -0.0747, 0.3061, 0.0727, 0.0852, -0.0725, -0.0385, -0.3088, 0.2898, 0.1284, -0.1824, -0.2834, 0.2288, -0.1426, 0.0626, 0.4476, -0.1035, -0.0525, 0.1621, 0.0370, -0.0051, -1.0827, 0.0390])" CHEMBL1770248 ERTUGLIFLOZIN CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 "tensor([-0.2618, 0.1969, 0.5352, 0.3720, -0.0547, -0.1019, 0.0583, 0.3088, -0.0868, 0.2095, -0.3474, 0.1478, 0.6189, 0.0598, -0.3182, 0.0169, -0.3398, 0.0178, -0.1082, -0.2104, -0.0154, 0.4792, 0.0521, 0.0280, 0.0607, -0.4896, -0.0920, 0.4201, 0.0781, -0.2123, -2.4982, 0.1737])" CHEMBL1771 CLOPIDOGREL COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1 "tensor([-0.2013, 0.3748, 0.7271, 0.6229, -0.0820, -0.0472, -0.0436, 0.4062, 0.4170, 0.1862, -0.6399, -0.1988, 0.7969, 0.0935, -0.2117, -0.0242, -0.6068, 0.2508, -0.2150, -0.2079, -0.1211, 0.8995, -0.4584, 0.0398, -0.0326, -0.6258, -0.2830, 0.2077, 0.4098, 0.2626, -3.5181, 0.1067])" CHEMBL1773 CAPECITABINE CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F "tensor([-1.1701e-01, -8.5643e-04, 4.8141e-02, 3.4085e-01, -9.4896e-02, -1.5662e-01, -3.9213e-01, 3.7740e-01, 2.7822e-02, 2.4893e-01, -2.6756e-01, -1.6149e-01, 5.0194e-01, 2.1355e-01, -4.4735e-01, 2.7331e-01, -2.7520e-01, 1.3920e-01, 1.6613e-02, -3.4429e-01, -1.6975e-01, 6.4174e-01, -2.0623e-02, 2.1355e-01, 1.4992e-01, -2.7809e-01, -3.0881e-01, 6.7913e-01, 1.5753e-01, -1.1947e-01, -3.0957e+00, 6.6883e-02])" CHEMBL177367 SILVER NITRATE O=[N+]([O-])[O-].[Ag+] "tensor([-0.8117, 0.1991, -0.3871, -0.1745, -0.2381, -0.1394, -0.4046, -0.7051, 0.4659, -0.6440, 0.4933, 0.2592, 0.2660, -0.5207, 0.4063, -0.2177, 0.4551, -0.4232, 0.1331, 0.4494, -0.0224, 0.2261, -0.7770, -0.7670, 0.0215, 0.9660, 0.6319, -1.2559, 0.4768, -0.2984, -0.4564, 0.3681])" CHEMBL1774461 FLORBETAPIR F 18 CNc1ccc(/C=C/c2ccc(OCCOCCOCC[18F])nc2)cc1 "tensor([-0.1752, -0.0523, 0.3078, 0.3218, 0.0202, -0.0584, -0.0702, 0.3464, 0.0510, 0.1262, -0.1992, -0.0082, 0.6051, 0.0375, -0.2847, -0.1364, -0.3875, 0.3432, -0.1753, -0.4268, -0.3249, 0.6020, -0.2544, -0.0293, 0.1140, -0.5138, -0.1993, 0.5524, 0.1933, -0.1994, -2.8222, 0.2025])" CHEMBL178 DAUNORUBICIN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 "tensor([-0.0773, 0.1381, -0.1366, 0.1801, 0.2051, 0.0980, -0.0794, 0.3512, 0.1404, 0.1828, -0.3229, -0.1403, 0.3784, 0.0668, -0.1943, -0.0621, -0.2889, 0.2125, 0.0455, -0.2190, -0.0879, 0.5828, -0.0034, -0.0125, -0.0061, -0.3246, -0.0712, 0.2814, 0.1200, -0.3955, -1.8416, 0.0864])" CHEMBL17860 LOFEXIDINE CC(Oc1c(Cl)cccc1Cl)C1=NCCN1 "tensor([-0.0898, 0.1263, 0.0957, 0.5453, -0.0757, -0.1967, -0.1602, 0.7045, 0.1989, 0.2447, -0.7017, -0.0348, 1.0645, 0.3563, -0.4534, -0.0981, -0.5482, 0.4158, -0.0847, -0.4161, -0.4701, 0.9832, -0.1469, 0.1289, -0.1162, -0.6561, -0.2258, 1.0414, 0.5317, -0.6934, -4.6683, 0.3291])" CHEMBL1788132 LOFEXIDINE HYDROCHLORIDE CC(Oc1c(Cl)cccc1Cl)C1=NCCN1.Cl "tensor([-0.0797, 0.1329, 0.0866, 0.5086, -0.0523, -0.1878, -0.1686, 0.6694, 0.1862, 0.2341, -0.6504, -0.0189, 0.9821, 0.3277, -0.4336, -0.0905, -0.5169, 0.4015, -0.0752, -0.4169, -0.4505, 0.9145, -0.1269, 0.1315, -0.0813, -0.6077, -0.2378, 0.9699, 0.4985, -0.6522, -4.3867, 0.3025])" CHEMBL1789842 INDACATEROL MALEATE CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2.O=C(O)/C=C\C(=O)O "tensor([-0.1015, 0.2336, 0.3206, 0.3195, -0.0475, -0.1098, 0.0648, 0.3111, 0.0727, 0.1677, -0.3462, 0.1950, 0.4166, 0.0980, -0.2583, -0.0458, -0.3402, 0.1308, -0.2022, -0.1173, 0.0845, 0.6336, 0.0098, -0.0269, 0.2133, -0.3224, -0.0940, 0.2270, 0.1265, 0.2280, -2.0087, 0.0997])" CHEMBL1789843 BELIMUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1789844 IPILIMUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1789941 RUXOLITINIB N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1 "tensor([ 0.1237, 0.1280, -0.2126, -0.1147, -0.0333, -0.0095, 0.0226, 0.1232, -0.1077, 0.1768, -0.2393, 0.0490, -0.1240, -0.1868, 0.0221, 0.1598, -0.0251, 0.0271, -0.0697, 0.0531, -0.3334, -0.0065, -0.0183, 0.0070, 0.0103, 0.1839, -0.0495, -0.2005, 0.1395, 0.2897, 0.0372, 0.0339])" CHEMBL1790041 RANITIDINE CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1 "tensor([-1.7332e-01, 1.6215e-01, 5.8366e-01, 6.2829e-01, 1.1916e-02, -1.9197e-01, -2.4671e-01, 4.4762e-01, 2.1644e-01, 1.0596e-01, -2.2525e-01, 2.5085e-02, 7.3163e-01, -1.1792e-02, -4.0879e-01, -1.1324e-01, -5.8696e-01, 3.1914e-01, -7.4954e-02, -4.9078e-01, -1.1674e-01, 9.3839e-01, -2.4713e-01, -2.5517e-02, 3.0138e-01, -5.2442e-01, -4.1230e-01, 3.6199e-01, 2.0190e-01, 1.1791e-03, -3.5213e+00, 5.6835e-02])" CHEMBL1795071 RUXOLITINIB PHOSPHATE N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O "tensor([ 0.0887, 0.0878, -0.1852, -0.0697, -0.0494, -0.0350, -0.0082, 0.1208, -0.0783, 0.1367, -0.1910, 0.0091, -0.0609, -0.1547, -0.0135, 0.1412, -0.0369, 0.0267, -0.0224, 0.0680, -0.2692, 0.0089, 0.0133, -0.0167, 0.0171, 0.2265, -0.0463, -0.1720, 0.0948, 0.2210, 0.0705, -0.0094])" CHEMBL1795072 ZICONOTIDE ACETATE CC1C(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)N1)CCCCN)CCCCN)N)C(=O)NC(C(=O)NCC(=O)NC(C(=O)N3)CO)C(C)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CCCNC(=N)N)CC(C)C)CCSC)CC4=CC=C(C=C4)O)CC(=O)O)C(=O)N)CCCCN)CO)CCCNC(=N)N)CCCCN "tensor([ 0.0050, -0.0171, -0.0243, 0.1258, 0.0624, -0.0816, -0.0213, 0.1513, 0.1141, 0.0547, -0.0097, 0.0848, -0.0313, 0.0662, -0.1434, 0.0565, -0.0037, 0.0741, 0.0220, -0.3034, -0.1150, -0.0443, -0.0490, 0.0114, 0.1483, 0.0524, -0.0925, 0.1160, 0.0139, 0.0679, -0.2884, -0.1146])" CHEMBL1796997 HELIUM [He] "tensor([-0.0162, 0.2304, 0.0331, -0.2567, -0.0852, 0.0422, -0.1081, -0.0955, -0.0902, 0.1603, 0.1963, -0.2213, -0.1026, 0.0083, -0.0783, 0.0281, -0.0232, -0.0024, 0.0753, -0.1570, -0.0803, 0.1371, 0.2486, -0.0185, 0.1744, -0.0154, -0.0703, -0.1114, 0.2607, -0.1092, -0.2580, -0.0057])" CHEMBL18 ETHOXZOLAMIDE CCOc1ccc2nc(S(N)(=O)=O)sc2c1 "tensor([ 0.1585, 0.0931, 0.3207, 0.2597, -0.1637, -0.1996, -0.2752, 0.5273, -0.0059, 0.4255, -0.8414, 0.1673, 0.9535, 0.3421, -0.5320, 0.0626, -0.3854, 0.3455, 0.0644, -0.3920, -0.6148, 0.9003, -0.0378, 0.2445, -0.0732, -0.5778, -0.1735, 1.1412, 0.2409, -0.4179, -4.9297, 0.3218])" CHEMBL180022 NERATINIB CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C "tensor([ 0.0729, 0.0025, 0.4209, 0.0827, 0.1143, -0.0322, 0.0631, 0.2374, -0.0212, 0.2506, -0.3469, 0.1332, 0.3984, 0.1172, -0.2361, 0.0407, -0.2007, 0.1349, 0.0656, -0.0958, -0.0735, 0.5071, -0.0102, -0.0115, 0.0829, -0.3454, -0.0021, 0.4155, 0.1528, -0.1935, -1.8517, 0.1375])" CHEMBL1801800 METABROMSALAN O=C(Nc1ccccc1)c1cc(Br)cc(Br)c1O "tensor([-0.0568, -0.2736, 0.0858, -0.4359, 0.1724, 0.0429, 0.1710, 0.0680, -0.2348, -0.1100, -0.2842, -0.0135, 0.1849, 0.0419, -0.1481, 0.0517, 0.0568, -0.0140, 0.0111, 0.2004, -0.0102, 0.2164, 0.0496, -0.1337, 0.0076, 0.3573, 0.2822, -0.0542, -0.0767, -0.2473, 0.0378, 0.0457])" CHEMBL181 DIAZOXIDE CC1=NS(=O)(=O)c2cc(Cl)ccc2N1 "tensor([-2.6290e-01, 4.8957e-03, 4.8288e-01, 3.7409e-01, 1.2389e-01, -9.2219e-02, -2.5711e-01, 7.4958e-01, 1.5710e-01, 2.4151e-01, -9.0432e-01, -1.1717e-01, 1.2969e+00, 3.7391e-01, -5.7463e-01, -2.0725e-01, -6.7437e-01, 3.6005e-01, -8.3048e-02, -4.9154e-01, -7.0851e-01, 1.0749e+00, -1.3917e-01, -1.6177e-01, -1.0493e-03, -6.2733e-01, -1.2870e-01, 1.1987e+00, 4.2277e-01, -9.4720e-01, -5.3163e+00, 3.4026e-01])" CHEMBL182 GANCICLOVIR Nc1nc(O)c2ncn(COC(CO)CO)c2n1 "tensor([-3.4100e-02, 4.6678e-01, -7.1170e-02, 3.1249e-01, 4.2044e-01, -5.8213e-02, -2.3173e-01, 7.7319e-02, 4.1848e-01, -1.1688e-01, -1.0601e-01, -2.1306e-02, 2.3840e-01, 1.2719e-01, -1.3996e-01, -1.3980e-01, -1.0808e-01, 3.3661e-01, 4.2735e-02, -4.9683e-01, -4.1522e-01, 2.2403e-01, -1.9070e-01, 1.3869e-01, -1.2036e-02, -4.7914e-02, -1.3270e-01, 1.6016e-01, -9.9980e-04, -9.2874e-03, -2.4677e+00, 2.2944e-01])" CHEMBL184 ACYCLOVIR Nc1nc(O)c2ncn(COCCO)c2n1 "tensor([-0.0818, 0.3561, -0.1342, 0.4511, 0.3388, -0.0332, -0.1944, 0.1013, 0.4504, -0.1359, -0.0545, -0.0634, 0.2944, 0.0916, -0.2179, -0.1767, -0.1991, 0.3705, 0.0981, -0.4277, -0.4164, 0.3217, -0.2339, 0.1333, -0.1008, -0.0938, -0.0982, 0.2371, 0.0879, -0.0184, -2.7729, 0.3170])" CHEMBL184412 DRONEDARONE CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 "tensor([-0.1402, -0.1360, 0.2139, 0.3002, -0.1015, 0.0069, -0.0145, 0.1495, 0.0352, 0.1783, -0.1919, -0.0764, 0.4319, 0.0223, -0.2594, 0.1263, -0.1825, 0.1997, -0.0555, -0.2712, 0.0449, 0.3721, -0.0733, 0.1035, 0.0526, -0.3382, -0.2438, 0.2928, 0.1048, 0.1368, -1.9394, 0.1585])" CHEMBL18442 PLERIXAFOR c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1 "tensor([-0.1923, 0.0895, 0.1402, 0.2754, 0.0900, 0.0209, 0.0944, -0.0103, -0.0014, -0.0705, 0.3841, 0.0534, 0.2178, -0.1123, -0.1536, 0.1778, 0.0113, 0.2983, -0.1719, -0.5805, -0.0856, 0.0979, 0.0033, 0.1613, 0.2547, -0.2395, -0.4991, 0.1868, -0.1488, -0.0790, -1.2163, -0.1438])" CHEMBL185 FLUOROURACIL O=c1[nH]cc(F)c(=O)[nH]1 "tensor([ 0.3789, 0.0142, 0.2769, -0.3897, 0.1862, 0.1245, 0.6142, 0.0490, -0.3440, 0.3402, -0.4110, -0.1080, -0.0728, -0.1631, -0.1294, 0.2161, 0.0138, 0.0847, 0.1644, 0.2267, -0.5574, 0.1771, 0.1694, -0.2689, -0.2163, 0.6312, 0.4973, -0.0680, 0.0777, -0.7128, -0.1389, 0.0698])" CHEMBL185073 PANCURONIUM CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1 "tensor([-0.1839, 0.1560, -0.0144, 0.3031, 0.0930, -0.0505, -0.2174, 0.0908, 0.1250, 0.1668, 0.0367, -0.1669, 0.2471, -0.0069, -0.2553, 0.2076, -0.1773, 0.0275, -0.0152, -0.4862, -0.1587, 0.4193, -0.0971, 0.0158, 0.1141, -0.2570, -0.2193, 0.2149, 0.1611, -0.1403, -1.6634, 0.2251])" CHEMBL186 CEFEPIME CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1 "tensor([-0.0906, 0.0784, -0.0357, 0.3207, 0.1726, -0.0741, -0.3732, 0.3057, 0.0896, 0.0760, -0.4356, -0.0431, 0.4765, 0.0800, -0.1713, 0.0281, -0.3390, 0.2785, 0.0401, -0.4099, -0.2977, 0.4567, -0.3192, 0.1797, 0.1264, -0.1565, -0.1520, 0.3980, 0.0199, -0.0453, -2.2532, 0.0487])" CHEMBL186314 SODIUM CARBONATE O=C([O-])[O-].[Na+].[Na+] "tensor([-1.4187e-01, -3.6608e-02, -6.7376e-02, -2.7200e-01, -1.8662e-01, -2.1230e-02, -1.7476e-01, -1.4086e-01, -6.1530e-02, 1.3721e-02, -5.4017e-03, -3.6063e-01, -8.6831e-02, -3.7343e-02, -7.4242e-04, 2.0413e-01, 6.3042e-02, -2.5575e-01, -4.1463e-02, 1.1531e-01, 9.9900e-02, 3.2270e-01, -1.6056e-01, -1.8404e-01, -3.0445e-02, 1.0986e+00, 3.1330e-01, -5.8200e-01, 3.6664e-02, -3.0148e-01, -2.7976e-01, -1.5060e-02])" CHEMBL1863513 INGENOL MEBUTATE C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C "tensor([-0.1813, -0.0951, -0.0337, 0.2886, 0.0573, -0.1195, -0.2867, 0.3623, 0.0249, 0.2444, -0.5660, 0.0390, 0.3698, 0.2099, -0.2574, -0.0640, -0.2107, 0.3236, -0.1058, -0.2333, -0.3012, 0.3594, -0.3609, 0.2810, 0.0782, -0.3131, -0.2300, 0.5033, 0.3074, 0.0235, -2.3367, 0.2314])" CHEMBL1863514 ASPARAGINASE ERWINIA CHRYSANTHEMI 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1863515 GLUCARPIDASE [Zn+2].[Zn+2].[Zn+2].[Zn+2] "tensor([ 2.0758e-01, -2.1164e+00, 9.6911e-01, -5.1573e-01, 1.7837e+00, 1.1272e-03, -4.9561e-01, 3.6410e-01, 6.1826e-01, 9.5979e-01, 1.7871e+00, -4.7131e-01, 3.7455e-01, 6.6263e-01, -2.5481e+00, -1.1654e+00, -1.2678e+00, 1.3091e-01, -1.3948e+00, 1.1912e-01, 1.6343e+00, 9.9772e-01, 1.7893e+00, 4.1789e-01, 9.4148e-01, 6.9863e-01, 1.3736e+00, -7.0184e-01, 5.2529e-01, -1.3598e+00, -1.2413e+00, -1.1502e+00])" CHEMBL1868702 GESTRINONE C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC "tensor([ 0.0130, -0.0723, -0.0231, 0.2769, 0.0298, -0.0630, -0.1553, 0.2203, -0.0080, -0.0546, -0.3676, 0.2118, 0.1058, -0.1143, -0.1270, -0.0732, -0.1436, 0.2225, -0.0116, 0.0721, -0.1875, 0.0841, -0.1321, 0.0527, -0.0266, -0.0923, -0.0479, 0.0655, 0.0476, 0.0438, -0.6290, 0.1485])" CHEMBL1870768 DIMETHINDENE MALEATE CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1.O=C(O)/C=C\C(=O)O "tensor([-0.0070, 0.0880, 0.4245, 0.3899, -0.0666, -0.1561, -0.0369, 0.2880, 0.3032, 0.2007, -0.5331, 0.1436, 0.6237, 0.2046, -0.2125, -0.0624, -0.4129, 0.1899, -0.0314, -0.1025, 0.0095, 0.6388, -0.3136, 0.1078, 0.0240, -0.3982, -0.2842, 0.2526, 0.2407, 0.2411, -2.4212, 0.1389])" CHEMBL1873475 IBRUTINIB C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 "tensor([ 0.0255, -0.0569, -0.0137, -0.0855, -0.0634, 0.0383, 0.0852, 0.2675, 0.0885, -0.0533, -0.3292, 0.0478, 0.3069, 0.2033, -0.2327, -0.0196, -0.2200, 0.2560, 0.0392, -0.1048, -0.3175, 0.2800, -0.1698, 0.0331, 0.0494, -0.3593, -0.0759, 0.3181, 0.2509, -0.1926, -1.2369, 0.1486])" CHEMBL1874750 CINEPAZIDE COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC "tensor([-0.3139, -0.0218, 0.0416, 0.3591, 0.1615, 0.0404, -0.0510, 0.3088, 0.0200, 0.2443, -0.2393, -0.0551, 0.4244, 0.1999, -0.3130, -0.2439, -0.2889, 0.3383, -0.0441, -0.4577, -0.3474, 0.4626, -0.2341, 0.0113, 0.1061, -0.3022, -0.0154, 0.6575, 0.1716, -0.3624, -2.3880, 0.0960])" CHEMBL187709 TRIPARANOL CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1 "tensor([-0.1053, -0.1019, 0.5146, 0.2371, 0.0361, -0.0400, 0.0618, 0.2778, -0.1690, 0.1233, -0.3586, 0.1255, 0.6670, 0.0615, -0.2283, 0.1173, -0.2701, 0.2308, 0.0337, -0.1753, -0.0821, 0.6808, -0.0544, 0.0138, 0.1004, -0.4640, -0.0333, 0.3941, 0.0619, -0.0453, -2.4409, 0.2046])" CHEMBL1887891 DEXFENFLURAMINE HYDROCHLORIDE CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1.Cl "tensor([-0.0198, 0.0481, 0.0049, 0.7228, -0.0775, -0.1951, -0.5051, 0.5895, 0.1218, 0.2520, -0.7351, 0.2017, 0.8148, 0.2620, -0.3709, 0.0929, -0.2421, 0.3077, -0.0639, -0.4257, -0.2452, 0.6900, -0.0187, 0.1145, 0.1265, -0.4829, -0.3949, 0.9743, 0.2968, -0.0755, -4.6030, 0.4167])" CHEMBL1888176 TROSPIUM O=C(O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 "tensor([ 0.0942, -0.0718, -0.1811, -0.0864, -0.0665, 0.0846, 0.0872, 0.0143, -0.1039, -0.0453, -0.0806, -0.0836, -0.0183, 0.0738, -0.0078, 0.0663, 0.1105, -0.0317, 0.1374, -0.0158, 0.0406, 0.0890, -0.0716, -0.0219, -0.0478, 0.0936, -0.0003, -0.1548, 0.0913, -0.1567, 0.0726, 0.1122])" CHEMBL1889140 ROPIVACAINE HYDROCHLORIDE CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.Cl "tensor([-5.4599e-02, 1.4462e-01, 2.8695e-02, 3.4185e-01, -6.8564e-02, -4.6950e-02, -3.6828e-01, 5.5611e-01, 1.0581e-01, 3.9628e-01, -4.5328e-01, -2.1828e-02, 7.6566e-01, 1.8796e-01, -3.0851e-01, 2.7954e-01, -2.9809e-01, 2.2791e-01, -3.0195e-03, -4.6089e-01, -1.8683e-01, 7.3529e-01, 9.9578e-02, 1.8318e-01, -8.0377e-02, -4.2746e-01, -9.2973e-02, 6.9759e-01, 3.8085e-01, -3.2604e-01, -3.6933e+00, 1.2672e-01])" CHEMBL1889436 OUABAIN C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O.O.O.O.O.O.O.O.O "tensor([-0.1329, 0.0729, 0.0081, 0.2267, 0.1267, -0.1281, -0.2342, 0.2812, -0.0315, 0.2353, -0.1464, 0.0988, 0.1519, -0.0239, -0.3357, 0.0450, -0.2429, 0.1579, 0.0043, -0.3938, -0.2693, 0.2094, -0.0437, 0.0258, 0.0134, -0.1668, -0.1597, 0.2255, 0.1872, -0.0611, -1.3757, 0.0205])" CHEMBL188952 PIRPROFEN CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1 "tensor([-0.3092, 0.0315, 0.1499, 0.5335, -0.1225, -0.1948, -0.1363, 0.5584, 0.2776, 0.2424, -0.6379, 0.1054, 0.9490, 0.4198, -0.5226, -0.2158, -0.5005, 0.4682, -0.2542, -0.5270, -0.2005, 1.0138, -0.2757, 0.0352, 0.1170, -0.6867, -0.2538, 0.8473, 0.5174, 0.1646, -4.3957, 0.3118])" CHEMBL189 MILRINONE Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1 "tensor([-0.2062, -0.0593, 0.0612, 0.4715, 0.1126, -0.0702, -0.6533, 0.7580, 0.2677, 0.1482, -0.9111, -0.0533, 0.9898, 0.3279, -0.4490, 0.0115, -0.5409, 0.3549, -0.1002, -0.3570, -0.4256, 0.8528, -0.4566, 0.0702, 0.2228, -0.5077, -0.4477, 0.8539, 0.4863, -0.1023, -4.6859, 0.3016])" CHEMBL189171 ACEMETACIN COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 "tensor([-0.2695, -0.1034, 0.1211, 0.2048, 0.1551, 0.0510, -0.1241, 0.4110, 0.0596, -0.0233, -0.5597, -0.0760, 0.5838, 0.2176, -0.2666, -0.1474, -0.2903, 0.2434, -0.0432, -0.1882, -0.3478, 0.5282, -0.1683, -0.0433, 0.0377, -0.3172, -0.0201, 0.5856, 0.1376, -0.3547, -2.4780, 0.0900])" CHEMBL1898387 MEXENONE COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1 "tensor([-2.8850e-01, -1.5020e-01, 2.7961e-01, 1.1245e-01, 2.8207e-01, 1.3992e-02, -2.3080e-01, 5.8483e-01, -2.6747e-03, -5.4126e-02, -8.5307e-01, -1.0568e-01, 9.7451e-01, 2.5692e-01, -4.3940e-01, -1.3964e-01, -4.7087e-01, 4.9217e-01, -8.9299e-02, -4.1314e-01, -5.2993e-01, 1.0657e+00, -2.5366e-01, -4.6862e-02, 6.5273e-02, -6.1053e-01, 2.1376e-02, 7.3295e-01, 2.6755e-01, -5.3410e-01, -4.1063e+00, 1.9163e-01])" CHEMBL189963 PALBOCICLIB CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O "tensor([-0.0512, 0.0101, 0.0913, 0.0940, 0.1890, -0.0776, -0.1981, 0.3022, 0.0997, 0.2086, -0.4532, -0.0207, 0.4498, 0.1842, -0.2712, -0.0452, -0.1630, 0.2383, -0.0844, -0.4887, -0.3587, 0.1826, -0.2042, 0.1138, 0.0373, -0.2318, -0.2519, 0.4981, 0.1641, -0.0961, -2.2170, 0.1324])" CHEMBL19 METHAZOLAMIDE CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C "tensor([-0.4776, 0.2949, 0.0535, 0.6274, -0.0723, -0.2043, -0.5545, 0.6929, 0.3817, 0.1750, -0.5023, -0.3159, 1.1464, 0.5362, -0.6798, -0.0835, -0.6050, 0.2998, -0.3452, -0.6401, -0.4064, 1.1045, -0.2250, 0.0132, 0.1981, -0.3531, -0.5149, 1.2651, 0.4812, -0.3969, -5.3167, 0.0301])" CHEMBL190 THEOPHYLLINE Cn1c(=O)c2nc[nH]c2n(C)c1=O "tensor([-0.2447, 0.1846, 0.0632, 0.3478, -0.1045, -0.2196, -0.7038, 0.9712, 0.4171, -0.0168, -0.7820, -0.2036, 0.9512, 0.3395, -0.7477, -0.0643, -0.7822, 0.5169, -0.5095, -0.6563, -0.6475, 1.0257, -0.4223, 0.1339, 0.2670, -0.5768, -0.6590, 1.0275, 0.7949, -0.1647, -5.8581, 0.2069])" CHEMBL1900528 TIOTROPIUM C[N+]1(C)[C@H]2C[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@@H]1[C@H]1O[C@@H]21 "tensor([-0.2549, 0.0060, -0.1008, 0.1157, 0.1757, -0.0544, -0.3291, 0.4659, -0.0426, 0.0153, -0.5154, -0.0546, 0.5663, 0.1223, -0.3668, -0.1550, -0.3292, 0.1256, 0.0151, -0.3323, -0.3691, 0.7776, -0.1586, 0.1107, 0.1206, -0.4575, -0.2755, 0.2118, 0.2511, -0.0526, -2.8455, 0.0151])" CHEMBL19019 NALTREXONE O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 "tensor([ 0.0523, 0.1177, 0.1788, 0.1382, 0.0914, -0.0146, 0.2961, -0.1044, 0.0748, 0.2156, 0.1018, -0.0077, 0.0087, -0.1617, -0.0610, 0.0523, -0.3043, -0.1079, -0.2116, 0.0106, 0.2300, 0.1608, -0.0795, -0.1107, 0.0032, 0.2387, -0.1591, -0.3492, -0.0031, 0.1512, 0.0746, 0.1199])" CHEMBL190461 CANNABIDIOL C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O "tensor([-0.1978, -0.0318, 0.2515, 0.4390, -0.0139, 0.1699, -0.0327, 0.1610, 0.2536, 0.0131, -0.4727, -0.1244, 0.3723, 0.1714, -0.0980, -0.1548, -0.2602, 0.2752, -0.1284, -0.1770, -0.1693, 0.2889, 0.0447, -0.0886, 0.2059, -0.5859, -0.4219, 0.2802, 0.1084, 0.0039, -1.8904, 0.1381])" CHEMBL1905872 DOCUSATE SODIUM CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+] "tensor([-0.1135, 0.0908, -0.1840, 0.3328, -0.1404, -0.0356, -0.1939, 0.3040, 0.0884, 0.2631, -0.1964, 0.1453, 0.3949, 0.0948, -0.2914, 0.0430, -0.2923, 0.2142, -0.1337, -0.3791, -0.2366, 0.5006, -0.1287, 0.1651, 0.1952, -0.3484, -0.2735, 0.4712, 0.0886, -0.0592, -2.6677, 0.1026])" CHEMBL190677 BENZOIN O=C(c1ccccc1)C(O)c1ccccc1 "tensor([ 0.1039, -0.0209, 0.1622, -0.3677, -0.0623, 0.0392, 0.1466, 0.0332, 0.0819, -0.0713, -0.1578, -0.0196, 0.2247, 0.1891, 0.1201, 0.0471, 0.0887, -0.1685, -0.0945, 0.3411, 0.1243, 0.1773, -0.1905, -0.1010, -0.0600, 0.2160, 0.0265, -0.4541, 0.0592, 0.1692, -0.0467, 0.0100])" CHEMBL1908307 FLOSEQUINAN Cn1cc([S+](C)[O-])c(=O)c2ccc(F)cc21 "tensor([-0.5458, -0.0328, 0.0600, 0.1993, 0.0734, -0.0319, -0.3934, 0.6479, 0.2508, -0.1056, -0.8319, -0.0389, 0.9322, 0.3047, -0.5590, -0.2296, -0.2941, 0.4856, -0.3770, -0.7382, -0.2791, 0.8132, -0.4588, 0.1119, 0.1766, -0.6199, -0.3044, 0.9372, 0.4596, -0.2147, -4.7005, 0.3085])" CHEMBL1908315 GEMEPROST CCCCC(C)(C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)OC "tensor([-2.1955e-01, 3.6680e-02, -7.4958e-02, 3.8937e-01, -1.5048e-01, -1.8570e-02, -1.7297e-01, 4.0326e-01, 4.8833e-02, 2.9704e-01, -4.3377e-01, 1.9028e-02, 3.3109e-01, 1.6483e-01, -3.1017e-01, -2.8959e-02, -1.2637e-01, 1.1681e-01, -6.5548e-02, -3.7596e-01, -2.9874e-01, 3.8446e-01, 1.0256e-01, 1.2851e-01, 1.2981e-01, -4.1479e-01, -3.6166e-01, 5.2765e-01, 1.9675e-01, -1.3474e-03, -2.7738e+00, 1.3711e-01])" CHEMBL1908359 SODIUM MONOFLUOROPHOSPHATE O=P([O-])([O-])F.[Na+].[Na+] "tensor([-0.2824, 0.0070, -0.0745, -0.2330, -0.0430, 0.0830, 0.0054, -0.0115, -0.0078, 0.2283, -0.0677, -0.2451, -0.0153, -0.0372, -0.0565, 0.0800, 0.4104, -0.1675, 0.0064, -0.1443, 0.1718, -0.0030, -0.1702, -0.1526, 0.0273, 0.9538, 0.2865, -0.5187, -0.0070, -0.2613, -0.2547, -0.0170])" CHEMBL1908360 EVEROLIMUS CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C "tensor([-0.0414, 0.1261, -0.1243, 0.2478, -0.0357, 0.0227, -0.1332, 0.2560, 0.0179, 0.1451, -0.1008, 0.0709, 0.0281, -0.0146, -0.1350, 0.0119, -0.1505, 0.0767, -0.0191, -0.3083, -0.1882, 0.1418, -0.3023, 0.0668, 0.0707, -0.1679, -0.0870, 0.1574, 0.1631, -0.0360, -0.9429, 0.1501])" CHEMBL1908361 LEVOLEUCOVORIN CALCIUM Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Ca+2] "tensor([-0.1082, -0.0159, 0.0601, 0.2027, 0.2094, -0.1118, -0.1094, 0.1152, 0.1172, -0.2232, -0.1025, 0.0320, 0.1497, 0.0609, -0.2455, -0.1198, -0.1203, 0.1321, -0.0386, -0.2412, -0.1515, 0.1848, 0.0410, 0.0590, 0.0116, 0.0601, 0.0970, 0.2149, 0.0943, -0.1688, -1.1140, 0.0959])" CHEMBL1908362 GADOFOSVESET TRISODIUM C1CC(CCC1OP(=O)([O-])OCC(CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])(C2=CC=CC=C2)C3=CC=CC=C3.[Na+].[Na+].[Na+].[Gd+3] "tensor([-0.0712, -0.1412, -0.0868, 0.3230, -0.0312, 0.0340, -0.0670, 0.0613, 0.1258, 0.0090, 0.0428, 0.0634, 0.1590, 0.1137, -0.0953, -0.2703, -0.0883, 0.0747, 0.0652, -0.1105, -0.1637, 0.0299, 0.0210, -0.0262, 0.1258, -0.2879, -0.1357, 0.2226, 0.0694, -0.0204, -0.8304, 0.0088])" CHEMBL1908370 FINAFLOXACIN N#Cc1c(N2C[C@@H]3NCCO[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 "tensor([-0.0435, 0.0745, -0.1885, 0.0314, 0.1892, -0.0498, -0.0435, 0.1048, -0.0736, 0.1289, -0.0821, -0.0214, 0.0095, -0.0045, -0.0345, 0.1163, 0.0606, 0.0877, 0.0384, -0.1392, 0.0836, -0.0735, -0.0670, 0.0569, 0.1184, 0.2631, 0.0696, -0.0537, -0.1080, 0.0486, 0.0788, 0.0506])" CHEMBL1908373 ONAPRISTONE CN(C)c1ccc([C@H]2C[C@]3(C)[C@@H](CC[C@]3(O)CCCO)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1 "tensor([-1.6867e-01, -2.9474e-02, 9.2383e-02, 4.2536e-01, 3.5046e-02, -3.8904e-02, -1.6949e-01, 3.1684e-01, 6.9093e-02, -1.8569e-03, -5.0236e-01, 8.7431e-02, 3.8371e-01, 1.1537e-01, -2.9387e-01, -1.4986e-01, -3.1468e-01, 1.5716e-01, -5.0406e-02, -3.6207e-01, -2.5744e-01, 3.1406e-01, -1.6370e-01, -9.8885e-02, -3.2441e-02, -3.2985e-01, -9.0880e-02, 3.4496e-01, 5.6512e-04, -3.3816e-01, -2.1652e+00, 1.4370e-02])" CHEMBL1908377 PYRVINIUM PAMOATE Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)[O-])cc3ccccc23)c1O "tensor([-0.0127, -0.0059, 0.1914, 0.0442, 0.1859, -0.0201, -0.1228, 0.1161, 0.1219, 0.1392, -0.4030, 0.1108, 0.1661, 0.1042, -0.1192, -0.0769, -0.1609, 0.0802, -0.0397, -0.0193, 0.0256, 0.2302, -0.1179, -0.1024, 0.1336, -0.1337, 0.0285, 0.0456, 0.1403, 0.2033, -0.6971, 0.0707])" CHEMBL1908841 LEVOLEUCOVORIN Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O "tensor([-0.1476, 0.0077, 0.0532, 0.2070, 0.1777, -0.0974, -0.0644, 0.2132, 0.1141, -0.2035, -0.0997, 0.0464, 0.1490, 0.0665, -0.2557, -0.0942, -0.0958, 0.1367, -0.0017, -0.2207, -0.2131, 0.1834, 0.0145, 0.0129, 0.0223, 0.0958, 0.0624, 0.2617, 0.1043, -0.1563, -1.1609, 0.0763])" CHEMBL1908843 GADOFOSVESET [H+].[H+].[H+].C1CC(CCC1OP(=O)([O-])OCC(CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])(C2=CC=CC=C2)C3=CC=CC=C3.[Gd+3] "tensor([-0.0883, -0.1111, -0.2507, 0.1911, -0.1425, 0.0726, 0.0830, -0.0026, -0.0507, 0.1201, 0.0796, 0.1899, 0.1312, 0.0616, 0.0518, -0.1935, -0.0987, 0.0402, 0.0703, 0.0652, -0.0851, -0.0789, 0.0711, -0.0787, 0.1092, -0.0460, -0.0720, 0.0727, 0.0243, 0.0399, 0.1930, -0.0443])" CHEMBL1908906 FLORBETABEN CNc1ccc(/C=C/c2ccc(OCCOCCOCCF)cc2)cc1 "tensor([-0.1916, -0.0504, 0.3124, 0.3078, 0.0240, -0.0573, -0.0615, 0.3428, 0.0668, 0.0810, -0.1944, -0.0071, 0.6136, 0.0698, -0.2384, -0.1056, -0.3738, 0.3736, -0.1784, -0.4675, -0.3011, 0.6226, -0.2495, -0.0473, 0.1051, -0.5227, -0.1561, 0.5670, 0.1484, -0.2047, -2.8186, 0.2043])" CHEMBL1908919 FLORBETAPIR CNc1ccc(/C=C/c2ccc(OCCOCCOCCF)nc2)cc1 "tensor([-0.1752, -0.0523, 0.3078, 0.3218, 0.0202, -0.0584, -0.0702, 0.3464, 0.0510, 0.1262, -0.1992, -0.0082, 0.6051, 0.0375, -0.2847, -0.1364, -0.3875, 0.3432, -0.1753, -0.4268, -0.3249, 0.6020, -0.2544, -0.0293, 0.1140, -0.5138, -0.1993, 0.5524, 0.1933, -0.1994, -2.8222, 0.2025])" CHEMBL1909055 COBALTOUS CHLORIDE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1909072 PIPAMAZINE NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 "tensor([ 0.0652, 0.0107, 0.2626, 0.0365, 0.3238, 0.0596, 0.0708, 0.1946, 0.1347, 0.0026, -0.1015, 0.0504, 0.2057, 0.0308, -0.2316, -0.0962, -0.2377, 0.1170, 0.1288, -0.1513, -0.4097, 0.2096, -0.0641, -0.0018, -0.0391, -0.1683, 0.1542, 0.2563, -0.0393, -0.6462, -1.5551, 0.1673])" CHEMBL1909079 STANNOUS FLUORIDE F[Sn]F "tensor([-0.2515, 0.5986, -0.5837, -0.8969, -1.3231, -0.1873, -0.3005, -0.0997, -0.9064, 1.9402, -0.5003, -0.5920, 0.6326, 0.5435, 0.5077, 0.1509, -0.0195, 0.2900, 0.4150, 0.1543, 0.3741, -0.0606, 0.6665, -0.7675, 0.5076, 1.2643, -0.1224, -0.6796, 0.0298, -0.4024, -0.6864, -0.0069])" CHEMBL1909282 FENCLOZIC ACID O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1 "tensor([-1.7201e-02, -2.2798e-02, 5.2592e-01, -1.3876e-01, 8.7139e-02, 4.9479e-02, 4.6513e-01, -9.9959e-02, -4.3127e-04, 1.2873e-01, -2.0294e-01, 2.3679e-02, 6.8809e-02, -2.2692e-02, 2.0660e-01, 1.6474e-01, -1.7728e-01, 2.2383e-02, -7.2983e-02, 2.0649e-01, 2.4884e-01, 4.2871e-01, -1.3970e-01, -1.4300e-01, -8.8155e-02, 2.2979e-01, -2.5762e-02, -4.3552e-01, -5.9250e-02, 4.5881e-01, -1.6418e-02, 8.4000e-02])" CHEMBL1909283 MEBANAZINE CC(NN)c1ccccc1 "tensor([-2.4501e-01, 2.3792e-01, 5.7808e-01, 8.1199e-01, -3.6889e-01, -2.9039e-01, -5.3581e-01, 9.3713e-01, 5.7860e-01, 2.1130e-01, -9.4396e-01, -2.6845e-02, 1.7768e+00, 5.2384e-01, -6.1803e-01, -4.5982e-03, -7.8604e-01, 5.5295e-01, -3.6807e-01, -6.5566e-01, -3.9537e-01, 1.7029e+00, -3.9581e-01, 1.0600e-01, 3.6351e-02, -1.2471e+00, -7.7956e-01, 1.1536e+00, 8.3180e-01, -3.6377e-02, -7.6353e+00, 4.0179e-01])" CHEMBL1909285 NITREFAZOLE Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1 "tensor([-0.2580, 0.0424, 0.3527, 0.2790, 0.1242, -0.1775, -0.4123, 0.5225, 0.2116, 0.2267, -0.6706, -0.0918, 0.8740, 0.3202, -0.4631, -0.1677, -0.3958, 0.2035, -0.2260, -0.5535, -0.4526, 0.6837, -0.3104, -0.0991, 0.1172, -0.5086, -0.1292, 0.9697, 0.3694, -0.5540, -4.1150, 0.2117])" CHEMBL1909286 PHENOXYPROPAZINE CC(COc1ccccc1)NN "tensor([ 0.0822, 0.2011, 0.4258, 0.4936, -0.0402, -0.2335, -0.4134, 0.8754, 0.2659, 0.3442, -0.7980, 0.0584, 1.3819, 0.3987, -0.5238, 0.0335, -0.6522, 0.4968, -0.0166, -0.6430, -0.8536, 1.3421, -0.2120, 0.1187, 0.0069, -0.9668, -0.4347, 1.2561, 0.4784, -0.9636, -6.3356, 0.2486])" CHEMBL1909288 TRIACETYLDIPHENOLISATIN CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)N(C(C)=O)c3ccccc32)cc1 "tensor([-0.1607, -0.0204, 0.2497, -0.0562, 0.1311, 0.0146, -0.0266, 0.3267, -0.0024, 0.0487, -0.5768, -0.0826, 0.5622, 0.3064, -0.2636, -0.0442, -0.2874, 0.1290, -0.0538, -0.1369, -0.3282, 0.4527, -0.2010, 0.0136, 0.0557, -0.2213, -0.0042, 0.6009, 0.1855, -0.5937, -2.1568, 0.1457])" CHEMBL1909289 XENAZOIC ACID CCOC(Nc1ccc(C(=O)O)cc1)C(=O)c1ccc(-c2ccccc2)cc1 "tensor([-2.1696e-02, -1.3779e-01, 9.9138e-02, 6.4982e-02, -3.1374e-02, -6.8397e-02, -1.5260e-01, 2.9005e-01, -7.1808e-02, -1.2099e-02, -4.4616e-01, 1.4996e-01, 6.9989e-01, 2.1473e-01, -2.3934e-01, 9.4248e-02, -5.5458e-02, 2.5070e-01, -1.0473e-02, -1.6075e-01, -1.9839e-01, 7.2877e-01, -5.0501e-02, 5.5225e-02, -1.1723e-03, -4.4842e-01, -1.5822e-02, 6.3706e-01, 1.0295e-01, -1.5460e-01, -2.7315e+00, 2.1545e-01])" CHEMBL1909298 PINAVERIUM BROMIDE COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC.[Br-] "tensor([ 3.6448e-02, 3.3913e-01, 1.9345e-01, 4.4396e-01, 6.1000e-02, 3.9753e-02, -9.8166e-02, 2.6049e-01, -2.0198e-03, 3.3594e-01, -1.6587e-01, 1.3912e-01, 3.4584e-01, 3.0231e-01, -5.5633e-02, 1.1688e-01, -2.1917e-01, 7.0876e-01, 6.3758e-02, -6.2102e-01, -3.2072e-01, 4.9395e-01, -2.0678e-01, -1.1565e-01, 1.1919e-01, -4.0550e-01, -5.3112e-02, 4.0316e-01, 1.3514e-01, -2.1443e-01, -2.1188e+00, 1.0447e-01])" CHEMBL1909324 PINAVERIUM COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC "tensor([-0.1055, 0.0999, -0.0833, 0.4318, 0.1305, 0.0392, -0.0742, 0.3062, 0.0402, 0.2053, -0.1956, 0.0546, 0.3322, 0.0253, -0.2085, -0.1085, -0.3145, 0.3133, 0.0328, -0.5073, -0.4009, 0.5292, -0.2472, 0.0107, 0.1723, -0.3896, -0.0510, 0.4309, 0.0234, -0.3209, -2.2579, 0.0642])" CHEMBL191 LOSARTAN CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 "tensor([-1.1540e-02, 3.9033e-02, 3.1980e-01, 2.9153e-01, -1.0285e-01, -3.8351e-02, -5.9355e-02, 1.8349e-01, 1.6048e-01, 1.5709e-01, -4.2473e-01, 1.3451e-06, 6.1026e-01, 1.9211e-01, -5.4503e-02, 1.2716e-01, -1.8152e-01, 1.3417e-01, -1.5205e-01, -5.6995e-02, 5.4428e-02, 6.5156e-01, -8.3192e-02, 2.1452e-02, -6.3887e-02, -4.6767e-01, -2.6657e-01, 4.2913e-01, 1.8840e-01, 1.5704e-01, -2.5525e+00, 2.0461e-01])" CHEMBL191083 METHYLENE BLUE CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 "tensor([-0.0467, 0.0408, 0.5449, -0.0120, 0.2926, -0.0610, -0.1646, 0.4318, 0.1144, 0.2489, -0.8609, -0.0477, 0.6553, 0.2999, -0.4512, -0.2561, -0.3730, 0.3830, -0.0433, -0.5534, -0.7097, 0.6961, -0.2639, -0.0764, -0.0734, -0.5060, 0.2558, 0.8475, 0.2982, -0.7877, -3.7189, 0.1566])" CHEMBL192 SILDENAFIL CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12 "tensor([-0.1740, 0.0062, 0.0029, 0.2932, -0.0674, -0.0648, -0.2917, 0.2926, 0.0806, 0.1741, -0.2051, -0.0441, 0.4654, 0.2671, -0.3485, 0.0085, -0.1357, 0.1456, -0.0668, -0.3003, -0.0680, 0.3237, -0.0457, 0.0815, 0.1721, -0.1485, -0.1152, 0.6359, 0.1362, -0.0282, -2.3010, 0.0983])" CHEMBL19215 METERGOLINE CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21 "tensor([-0.2614, 0.2578, 0.4359, 0.3699, 0.0106, -0.0820, 0.0491, 0.3926, 0.2105, 0.0817, -0.2384, 0.0355, 0.5287, 0.1036, -0.2510, -0.1185, -0.3494, 0.2153, -0.2106, -0.2668, 0.0097, 0.6844, -0.3576, 0.0334, 0.0512, -0.4543, -0.2300, 0.1221, 0.3177, 0.0875, -2.4041, 0.0824])" CHEMBL19224 PAPAVERINE COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC "tensor([-0.1516, 0.0639, 0.6812, 0.2277, 0.1737, 0.0472, -0.0170, 0.3238, 0.1326, 0.2381, -0.5990, -0.0334, 0.5804, 0.1479, -0.3076, -0.1842, -0.3721, 0.3291, -0.1927, -0.2602, -0.2284, 0.7873, -0.2806, -0.2124, 0.1291, -0.5680, 0.0556, 0.4880, 0.3874, -0.1926, -2.8924, 0.1933])" CHEMBL19236 MOXONIDINE COc1nc(C)nc(Cl)c1NC1=NCCN1 "tensor([-0.0822, 0.3273, 0.1642, 0.3874, 0.1686, -0.1387, -0.2663, 0.6978, 0.2070, 0.2708, -0.8951, -0.2491, 0.8408, 0.3319, -0.4030, -0.1150, -0.6714, 0.5241, -0.1384, -0.5619, -0.8145, 0.9031, -0.4299, 0.2380, -0.0781, -0.4304, -0.2772, 0.8092, 0.4504, -0.5949, -4.6750, 0.1485])" CHEMBL193 NIFEDIPINE COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-] "tensor([-0.2537, 0.1669, 0.2704, 0.3631, 0.1219, -0.0538, -0.4466, 0.4094, 0.3630, 0.0740, -0.7267, -0.1376, 0.5649, 0.2725, -0.2921, -0.0404, -0.3255, 0.2184, -0.1421, -0.2821, -0.0873, 0.5012, -0.5252, 0.1346, 0.1428, -0.2158, -0.1432, 0.4946, 0.2888, -0.1572, -2.9326, 0.0875])" CHEMBL193240 ROFLUMILAST O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 "tensor([ 0.0620, 0.0176, -0.1409, -0.2194, 0.1414, -0.0085, 0.2057, 0.0781, -0.0769, 0.0929, -0.0711, 0.0017, 0.0036, 0.1389, -0.0246, -0.0750, 0.0068, 0.0407, -0.0537, -0.0219, -0.0645, 0.0171, 0.0120, -0.0655, 0.0093, 0.2511, 0.1527, -0.0132, 0.0321, -0.0735, 0.0529, 0.0683])" CHEMBL193482 ESTRIOL C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O "tensor([-0.1910, 0.3156, 0.3512, 0.4145, -0.1095, -0.1611, -0.3618, 0.3928, 0.1927, 0.0777, -0.4536, -0.1600, 0.6501, 0.2886, -0.6169, -0.0192, -0.5618, 0.3072, -0.2218, -0.5513, -0.1164, 0.7531, -0.2743, -0.2082, -0.0765, -0.6176, -0.1540, 0.3789, 0.2518, -0.0874, -3.4590, 0.3749])" CHEMBL1945778 IOFLUPANE COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2CCCF "tensor([-0.1632, 0.1439, 0.2197, 0.4267, -0.0311, 0.0125, -0.1834, 0.3220, 0.1410, 0.0467, -0.4535, -0.2980, 0.5520, 0.2056, -0.2691, -0.0690, -0.4318, 0.3697, -0.1506, -0.4010, -0.1959, 0.8888, -0.4189, 0.0290, 0.0062, -0.5342, -0.2502, 0.4381, 0.1818, -0.0549, -3.1829, 0.2789])" CHEMBL1946170 REGORAFENIB CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 "tensor([-0.1441, -0.1488, 0.2374, -0.1481, 0.1903, -0.0967, -0.0581, 0.4044, -0.0082, -0.0582, -0.5319, 0.0125, 0.5133, 0.1683, -0.3978, -0.1225, -0.3447, 0.2329, -0.1150, -0.1969, -0.2807, 0.5376, -0.0326, -0.0153, 0.0657, -0.2644, -0.0031, 0.5475, 0.1448, -0.4630, -2.1633, 0.1146])" CHEMBL19490 ZOMEPIRAC Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1 "tensor([-0.2582, -0.1187, 0.0835, 0.4499, 0.1028, -0.0816, -0.4686, 0.5293, 0.1762, 0.1067, -0.7805, 0.0071, 0.8629, 0.2818, -0.3920, -0.1387, -0.3303, 0.3097, -0.0770, -0.3424, -0.4209, 0.6868, -0.2087, -0.0943, 0.1305, -0.4720, -0.2015, 0.7755, 0.2797, 0.0425, -3.6909, 0.2166])" CHEMBL1950576 DIHYDROSTREPTOMYCIN CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O "tensor([ 1.8221e-03, -9.2376e-02, 4.3569e-03, 2.0513e-01, 2.0569e-01, -2.2263e-01, -1.1740e-01, 4.7531e-02, -1.2431e-01, 1.3507e-01, -1.8327e-01, -5.1311e-02, 2.8162e-01, -4.5095e-02, -2.9966e-01, 1.1246e-01, -3.8685e-01, -6.2280e-04, -7.0813e-02, -1.6880e-01, -4.2003e-01, 3.8168e-01, 1.0326e-01, 9.9467e-03, -8.8142e-02, -3.4502e-01, -3.5463e-01, 3.8023e-01, 4.1762e-01, -2.5614e-01, -1.7006e+00, -3.3021e-03])" CHEMBL1951071 ARFORMOTEROL TARTRATE COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1.O=C(O)C(O)C(O)C(=O)O "tensor([-0.0770, 0.1712, 0.0589, 0.3148, 0.0327, -0.2404, -0.2113, 0.3247, 0.1865, 0.0891, -0.4207, 0.0558, 0.3848, 0.1585, -0.2779, -0.0913, -0.4580, 0.2625, -0.0892, -0.2631, -0.2741, 0.5388, -0.2154, 0.0103, 0.0591, -0.1606, 0.0281, 0.3352, 0.1026, 0.1433, -1.9955, 0.0951])" CHEMBL1951095 ERAVACYCLINE CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@H]3C[C@@H]12 "tensor([-0.1249, 0.0090, -0.0365, 0.2600, 0.2552, -0.0388, -0.2780, 0.2829, 0.0238, 0.0818, -0.3578, -0.0296, 0.3163, 0.1202, -0.1563, -0.0233, -0.2603, 0.2748, -0.0951, -0.3196, -0.1637, 0.3384, -0.1988, 0.1566, 0.1973, -0.1325, -0.1072, 0.2952, 0.1070, -0.1645, -1.7849, 0.0729])" CHEMBL196 ASCORBIC ACID O=C1O[C@H]([C@@H](O)CO)C(O)=C1O "tensor([-0.1673, -0.1900, -0.0957, -0.0360, -0.0016, 0.1914, 0.0043, 0.1730, -0.0912, 0.1825, -0.1200, -0.2485, -0.2066, 0.0635, -0.1206, 0.1163, 0.2315, 0.0666, 0.0818, 0.2265, 0.2275, 0.0450, -0.3690, -0.0318, 0.0197, 0.6012, 0.1162, -0.0638, 0.0561, -0.1906, -0.0590, 0.0853])" CHEMBL1963681 AVANAFIL COc1ccc(C/N=c2\[nH]c(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl "tensor([-0.1487, 0.1763, 0.4417, 0.2880, 0.1128, -0.0527, -0.0021, 0.3682, 0.0797, 0.1485, -0.3646, -0.0613, 0.3958, 0.1206, -0.2507, -0.0709, -0.3202, 0.2108, -0.0684, -0.3043, -0.2017, 0.5068, -0.2690, 0.0556, 0.0862, -0.2429, -0.1272, 0.2829, 0.2362, -0.2253, -2.0994, 0.0223])" CHEMBL1963683 TAFLUPROST CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/C(F)(F)COc1ccccc1 "tensor([ 0.1066, 0.1781, 0.0042, 0.2010, -0.1115, -0.1393, -0.0734, 0.3541, 0.0482, 0.0686, -0.3499, 0.0801, 0.3549, 0.2087, -0.2849, -0.0242, -0.3093, 0.2544, -0.0347, -0.2397, -0.3781, 0.6164, -0.2007, 0.0858, -0.0512, -0.3951, -0.1651, 0.4455, 0.1452, -0.2865, -2.2454, 0.1694])" CHEMBL1963684 PEGINESATIDE ACETATE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1963685 LUCINACTANT CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCCN)N.CC(=O)O "tensor([-0.0218, 0.0195, -0.1790, 0.0479, 0.0536, -0.0279, 0.0693, 0.1298, 0.1253, 0.0555, -0.0495, 0.1360, -0.1279, 0.0817, -0.1806, 0.0320, 0.1537, 0.1651, -0.0017, -0.4870, -0.2118, -0.0676, -0.1074, 0.0434, 0.0644, -0.0117, -0.0478, 0.0344, 0.0700, 0.1472, -0.3160, -0.1342])" CHEMBL1964120 TALIGLUCERASE ALFA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL1983350 STIRIPENTOL CC(C)(C)C(O)/C=C/c1ccc2c(c1)OCO2 "tensor([-0.2381, 0.0621, 0.2921, 0.4914, 0.1314, -0.1053, -0.3971, 0.5006, 0.3322, 0.3527, -0.6324, -0.0460, 0.9485, 0.3326, -0.3923, -0.2155, -0.6132, 0.3467, -0.1990, -0.4307, -0.2317, 0.8960, -0.2626, -0.1505, 0.1788, -0.6107, -0.3694, 0.7182, 0.3912, 0.0698, -4.4332, 0.2716])" CHEMBL198362 RIVAROXABAN O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1 "tensor([-0.0252, -0.0279, 0.0234, -0.1776, 0.0941, 0.0011, 0.1728, 0.0342, -0.2158, 0.0340, 0.0520, -0.0080, 0.0015, 0.0756, -0.1349, -0.0173, -0.0396, 0.0099, 0.0922, -0.0819, -0.1750, 0.1404, 0.0235, -0.0432, 0.1578, 0.2868, 0.1795, 0.0086, -0.0957, -0.1898, 0.0776, -0.0407])" CHEMBL1985928 METHOXYPHENAMINE HYDROCHLORIDE CNC(C)Cc1ccccc1OC.Cl "tensor([-0.3587, 0.4048, 0.8699, 0.5606, -0.1468, -0.0928, -0.2331, 0.5835, 0.7090, 0.2513, -0.6018, -0.0307, 1.0353, 0.3624, -0.5001, -0.1559, -0.5866, 0.5304, -0.4655, -0.7209, -0.1874, 0.9958, -0.4244, 0.0241, 0.0748, -0.7924, -0.5702, 0.5129, 0.7488, 0.1138, -5.4293, 0.1801])" CHEMBL1987462 BAMETHAN CCCCNCC(O)c1ccc(O)cc1 "tensor([-0.2016, 0.0642, 0.3230, 0.4351, -0.3214, -0.1256, -0.1520, 0.5183, 0.1706, 0.2019, -0.5112, 0.1874, 1.0635, 0.3219, -0.4941, 0.1104, -0.3702, 0.3766, -0.3639, -0.6262, -0.1425, 1.0481, -0.0315, 0.1154, 0.1341, -0.8061, -0.4228, 0.9123, 0.3072, 0.1372, -5.3080, 0.3750])" CHEMBL1998966 PIFOXIME C/C(=N\O)c1ccc(OCC(=O)N2CCCCC2)cc1 "tensor([-0.4298, -0.1272, -0.0076, 0.4618, -0.0219, 0.0564, -0.2951, 0.4241, 0.1731, 0.1871, -0.3762, -0.2131, 0.8148, 0.3377, -0.3771, -0.1677, -0.3181, 0.2803, -0.2072, -0.5265, -0.3378, 0.5799, -0.2425, -0.0689, 0.1404, -0.5412, -0.3511, 0.8517, 0.3417, -0.1195, -3.7182, 0.2312])" CHEMBL2 PRAZOSIN COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC "tensor([ 0.0115, 0.0963, 0.0726, 0.1054, 0.1441, -0.0097, -0.2031, 0.3155, 0.0905, 0.1595, -0.5208, -0.1125, 0.5147, 0.2797, -0.2027, -0.1275, -0.3574, 0.2966, -0.0236, -0.3454, -0.4737, 0.5545, -0.2824, 0.0756, 0.0081, -0.3194, -0.0797, 0.5138, 0.2222, -0.2537, -2.6090, 0.1501])" CHEMBL20 ACETAZOLAMIDE CC(=O)Nc1nnc(S(N)(=O)=O)s1 "tensor([ 5.3915e-02, 2.2959e-01, 2.6775e-01, 6.8962e-01, -3.4167e-03, -3.2874e-01, -4.6645e-01, 7.5751e-01, 3.7293e-01, 4.5095e-01, -9.6847e-01, -1.5827e-01, 1.2109e+00, 4.2901e-01, -6.8829e-01, -2.1491e-01, -6.7155e-01, 4.3926e-01, -8.4853e-02, -6.2539e-01, -9.3102e-01, 8.7278e-01, -3.4237e-01, 7.7731e-02, -9.4310e-02, -5.3614e-01, -4.1494e-01, 1.2343e+00, 5.5560e-01, -4.7541e-01, -5.7991e+00, 2.3279e-01])" CHEMBL2000813 RIMITEROL HYDROBROMIDE Br.Oc1ccc(C(O)C2CCCCN2)cc1O "tensor([-0.0200, 0.1107, 0.2708, -0.0116, 0.1646, -0.0284, -0.0302, 0.1446, -0.0574, -0.0117, -0.1430, 0.1767, 0.2776, -0.0841, -0.1005, 0.0637, -0.2011, 0.1997, -0.1904, -0.0693, -0.3289, 0.0907, 0.0802, -0.0967, 0.1293, -0.2407, -0.0018, 0.2307, 0.1411, -0.5034, -0.9407, 0.1009])" CHEMBL2003538 CETYLPYRIDINIUM CHLORIDE CCCCCCCCCCCCCCCC[n+]1ccccc1.O.[Cl-] "tensor([-0.1050, -0.1222, -0.0371, 0.4796, -0.2514, -0.0709, -0.3660, 0.2768, 0.0897, 0.3037, -0.2210, -0.1634, 0.4553, -0.0409, -0.3582, 0.4409, -0.2102, 0.3225, -0.0526, -0.7687, -0.1813, 0.4412, 0.0963, 0.2303, 0.1150, -0.5451, -0.5893, 0.4768, -0.0238, -0.0867, -3.2976, 0.1466])" CHEMBL2004297 SULFIRAM CCN(CC)C(=S)SC(=S)N(CC)CC "tensor([-0.4261, 0.3332, -0.0806, 0.6556, -0.2604, -0.0930, -0.4233, 0.4646, 0.0732, 0.4283, -0.1853, -0.1595, 1.0553, 0.4504, -0.5270, 0.0682, -0.4979, 0.4021, -0.3134, -0.5045, -0.0739, 0.9945, -0.2256, 0.4315, 0.1599, -0.3729, -0.4552, 1.2417, 0.2432, -0.3363, -5.2715, 0.2249])" CHEMBL2007641 PERTUZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2009089 SELENIOUS ACID O=[Se](O)O "tensor([-0.3108, -0.0441, -0.3122, -0.0367, -0.0898, 0.1181, 0.2003, 0.0789, -0.0857, 0.4061, 0.1590, -0.2977, 0.1515, -0.0130, 0.0611, 0.2272, 0.3799, -0.1600, -0.0738, 0.2776, 0.0610, 0.2910, -0.0859, -0.4254, -0.0594, 1.8029, 0.3518, -0.6335, -0.1357, -0.2533, -0.5708, -0.0688])" CHEMBL2010507 METHOXYPHENAMINE CNC(C)Cc1ccccc1OC "tensor([-0.3215, 0.3839, 1.0065, 0.6376, -0.0344, -0.2381, -0.2533, 0.6686, 0.7120, 0.1784, -0.7554, -0.1163, 1.1255, 0.4085, -0.4972, -0.2018, -0.5116, 0.4801, -0.4759, -0.7958, -0.1413, 1.1365, -0.5343, 0.0451, 0.0660, -0.9422, -0.6395, 0.6149, 0.7094, 0.0651, -5.8744, 0.1710])" CHEMBL2010601 IVACAFTOR CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O "tensor([-0.0892, 0.0404, 0.0918, 0.2166, 0.1312, -0.0157, -0.3397, 0.3619, 0.1718, 0.0523, -0.6201, -0.0782, 0.5970, 0.1497, -0.2987, 0.0351, -0.2646, 0.1594, -0.0661, -0.1513, -0.2342, 0.4445, -0.1585, -0.0234, 0.0972, -0.2551, -0.1368, 0.5476, 0.2178, -0.2795, -2.5144, 0.1430])" CHEMBL201960 PYROVALERONE CCCC(C(=O)c1ccc(C)cc1)N1CCCC1 "tensor([-0.2218, -0.1373, -0.1158, 0.3388, -0.2792, -0.0871, -0.2294, 0.5072, 0.0157, 0.1343, -0.5106, 0.1534, 0.8709, 0.2813, -0.4950, 0.0558, -0.3394, 0.3844, -0.1927, -0.4489, -0.2360, 0.9054, -0.0435, 0.1385, 0.1479, -0.6109, -0.2529, 0.8769, 0.3106, 0.0937, -4.3708, 0.3667])" CHEMBL2021422 FOSPROPOFOL DISODIUM CC(C)c1cccc(C(C)C)c1OCOP(=O)([O-])[O-].[Na+].[Na+] "tensor([-0.1936, 0.0823, 0.2743, 0.4988, -0.1385, -0.1405, -0.3697, 0.3617, 0.2187, 0.1545, -0.4138, -0.1065, 0.8886, 0.1468, -0.4181, -0.1151, -0.3308, 0.3055, -0.1307, -0.4402, -0.0742, 0.7569, -0.1931, 0.0633, 0.1230, -0.5840, -0.3488, 0.4981, 0.2373, -0.0971, -3.5283, 0.1649])" CHEMBL2021423 MAGNESIUM SULFATE ANHYDROUS O=S(=O)([O-])[O-].[Mg+2] "tensor([-0.1282, -0.0829, -0.0675, -0.1297, -0.1620, -0.0327, -0.1676, -0.1618, -0.0397, 0.0986, -0.1224, -0.2351, 0.0762, -0.2007, 0.0604, 0.0737, 0.4328, -0.1642, 0.1546, -0.1288, 0.1461, 0.1001, -0.2217, -0.2400, -0.1191, 0.9530, 0.3214, -0.7652, -0.0676, -0.2498, -0.2821, 0.0236])" CHEMBL2021424 POTASSIUM SULFATE O=S(=O)([O-])[O-].[K+].[K+] "tensor([-0.1459, -0.1201, -0.0616, -0.1796, -0.1064, 0.0434, -0.1272, -0.0586, 0.0010, 0.1192, -0.0395, -0.2697, 0.0748, -0.1475, -0.0104, 0.0897, 0.3795, -0.1515, 0.0478, -0.0187, 0.1474, 0.0720, -0.1442, -0.2346, -0.0512, 0.8757, 0.2855, -0.6219, -0.0457, -0.2195, -0.2290, 0.0089])" CHEMBL2021430 DEXAMETHASONE SODIUM PHOSPHATE C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+] "tensor([-3.4407e-02, 3.5620e-02, 4.7044e-02, 3.3780e-01, 2.0989e-02, -2.2563e-01, -3.8760e-01, 2.7935e-01, -5.8491e-03, -6.7065e-03, -1.8780e-01, -6.5835e-02, 3.8311e-01, 2.2986e-01, -5.4114e-01, -3.4780e-02, -2.8283e-01, 1.5082e-01, -7.8435e-02, -3.6334e-01, -1.2942e-01, 4.5245e-01, -1.5108e-01, -4.9185e-02, 6.1866e-05, -2.0752e-01, -1.8271e-01, 1.8572e-01, 3.1609e-01, -1.1366e-01, -2.0499e+00, -3.6573e-03])" CHEMBL2023895 HYDROXYSTILBAMIDINE ISETHIONATE N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2O)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO "tensor([-0.0439, -0.0980, 0.0872, 0.1947, 0.0541, -0.0776, -0.0851, 0.1332, 0.0777, -0.0375, -0.0701, 0.0476, 0.0562, -0.0885, -0.1565, 0.0062, -0.1247, 0.0882, -0.0207, -0.0104, 0.0523, 0.0243, -0.0798, -0.0573, 0.0586, 0.2192, 0.0436, -0.0490, -0.0035, 0.0622, -0.2988, 0.0579])" CHEMBL2023898 DACLATASVIR COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C "tensor([-0.1362, -0.0415, 0.0593, 0.0605, 0.0766, 0.0985, -0.0893, 0.1137, 0.0244, 0.0497, -0.2646, -0.1260, 0.2111, 0.0990, -0.0032, 0.0234, -0.1679, 0.2245, -0.1321, -0.1605, -0.1179, 0.4415, -0.1458, -0.0341, 0.0854, -0.2538, -0.0973, 0.2511, 0.0815, 0.0292, -1.2639, 0.0501])" CHEMBL2024517 CARIPRAZINE HYDROCHLORIDE CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1.Cl "tensor([-0.1757, 0.1302, 0.0781, 0.2553, 0.1705, -0.0055, -0.1586, 0.4240, 0.0168, 0.1669, -0.2173, -0.0454, 0.3734, 0.0449, -0.3401, -0.1157, -0.2445, 0.2970, 0.0079, -0.5424, -0.4269, 0.6283, -0.1287, 0.0750, 0.1836, -0.3376, -0.1604, 0.3696, 0.0660, -0.3947, -2.5364, -0.0523])" CHEMBL2028019 CARIPRAZINE CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 "tensor([-0.1829, 0.1301, 0.0940, 0.2758, 0.1800, -0.0106, -0.1761, 0.4335, 0.0102, 0.1629, -0.2316, -0.0636, 0.4065, 0.0508, -0.3493, -0.1147, -0.2544, 0.3000, 0.0221, -0.5388, -0.4284, 0.6568, -0.1326, 0.0791, 0.1777, -0.3395, -0.1590, 0.3875, 0.0693, -0.4159, -2.6316, -0.0525])" CHEMBL2028661 AZILSARTAN MEDOXOMIL CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 "tensor([-0.1843, 0.0819, 0.2920, 0.1583, -0.0475, -0.0402, 0.0536, 0.1753, 0.0395, 0.0946, -0.3146, -0.0165, 0.4295, 0.2751, -0.2107, 0.0221, -0.1675, 0.0531, -0.0513, -0.0303, 0.0529, 0.4945, -0.0905, 0.1073, 0.0596, -0.1785, -0.0964, 0.4277, 0.1388, -0.1829, -1.7401, 0.0682])" CHEMBL2028663 DABRAFENIB CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1 "tensor([ 0.1496, -0.0301, -0.0382, -0.0502, 0.1077, 0.0360, -0.0885, 0.2363, 0.1561, 0.1103, -0.5190, -0.0956, 0.5210, 0.2070, -0.1893, -0.0545, -0.1940, 0.1785, 0.0687, -0.0429, -0.2595, 0.5277, -0.0463, -0.0217, -0.1241, -0.3740, -0.1802, 0.3895, 0.2232, -0.2593, -2.0677, 0.1418])" CHEMBL2028850 ICATIBANT N=C(N)NCCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](N)CCCNC(=N)N)C(=O)O "tensor([ 0.0847, 0.1613, 0.1650, 0.1078, -0.0133, -0.0655, -0.0024, 0.0676, 0.1007, 0.0131, -0.0333, -0.0644, -0.1137, -0.0361, -0.0523, 0.0570, -0.2764, 0.0135, -0.0654, -0.0017, 0.1017, 0.1055, -0.0249, 0.0441, 0.1582, 0.1269, -0.1526, -0.1344, -0.1529, -0.0103, -0.0134, -0.0062])" CHEMBL2028852 ICATIBANT ACETATE CC(=O)O.N=C(N)NCCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](N)CCCNC(=N)N)C(=O)O "tensor([ 0.0340, 0.1736, 0.1784, 0.1839, -0.0337, -0.0816, -0.0834, 0.1402, 0.1284, 0.0659, -0.1219, -0.0839, 0.0451, 0.0143, -0.1142, 0.0436, -0.3437, 0.0650, -0.0733, -0.0736, 0.0346, 0.2306, -0.0504, 0.0508, 0.1822, 0.0012, -0.2318, 0.0270, -0.0853, -0.0385, -0.6369, 0.0032])" CHEMBL2028987 DEGARELIX ACETATE CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.CC(=O)O "tensor([-0.0443, -0.0765, 0.4447, 0.0898, 0.0892, -0.0460, 0.1871, 0.1144, 0.1124, 0.1141, -0.1192, 0.0429, 0.1102, 0.0969, -0.1349, -0.0103, 0.0405, 0.0579, 0.0292, -0.2854, 0.0948, 0.1140, -0.0906, -0.0865, 0.0362, -0.0927, -0.0318, -0.0049, 0.2504, 0.2729, -0.4737, -0.0436])" CHEMBL203266 TRIMETAZIDINE COc1ccc(CN2CCNCC2)c(OC)c1OC "tensor([-0.1109, 0.1637, 0.1503, 0.4265, 0.2737, -0.0460, -0.2455, 0.4846, 0.1842, 0.2349, -0.4189, -0.0891, 0.7451, 0.2278, -0.4635, -0.2700, -0.4348, 0.5327, -0.0604, -0.6281, -0.4905, 0.8470, -0.2176, 0.0418, 0.1175, -0.4951, -0.1443, 0.7628, 0.1370, -0.6553, -3.9070, 0.0420])" CHEMBL2040682 CICLESONIDE CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C "tensor([-0.2008, -0.0709, -0.0142, 0.3535, 0.0266, -0.0429, -0.1256, 0.2561, 0.0370, 0.1361, -0.2624, -0.1246, 0.2655, 0.0924, -0.1931, 0.0041, -0.0783, 0.1484, -0.1017, -0.2636, -0.2262, 0.3630, -0.0539, 0.0869, 0.0511, -0.2982, -0.2534, 0.3856, 0.2869, -0.0336, -1.8008, 0.1974])" CHEMBL2042122 FLUTEMETAMOL F 18 CNc1ccc(-c2nc3ccc(O)cc3s2)cc1[18F] "tensor([-0.0843, -0.0185, 0.3200, 0.0461, 0.0588, -0.0335, -0.3635, 0.3857, 0.1562, -0.0544, -0.7644, -0.0455, 0.8437, 0.1140, -0.2010, -0.0528, -0.3341, 0.4119, -0.3768, -0.2994, -0.5178, 1.0038, -0.2222, -0.1860, -0.0669, -0.7119, -0.0755, 0.8793, 0.3935, -0.3457, -3.9102, 0.3846])" CHEMBL2043437 GLASDEGIB CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1 "tensor([-0.0463, 0.1631, 0.2871, 0.1971, -0.0338, -0.0802, -0.0937, 0.3176, 0.1244, -0.0154, -0.5019, -0.1089, 0.5149, 0.1250, -0.2304, 0.0503, -0.3285, 0.2521, -0.0812, -0.2706, -0.3737, 0.7123, -0.2797, 0.0529, -0.1464, -0.4031, -0.0826, 0.3898, 0.3396, -0.1542, -2.5854, 0.1888])" CHEMBL204656 ELVITEGRAVIR COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C "tensor([-0.1958, 0.1221, 0.4927, 0.3124, 0.2958, -0.0279, -0.0419, 0.4171, 0.0689, 0.1244, -0.5700, 0.0082, 0.5641, 0.0105, -0.2125, -0.0955, -0.2651, 0.2788, -0.1204, -0.2638, -0.0748, 0.5709, -0.2005, -0.0112, 0.0735, -0.3853, -0.0666, 0.2475, 0.1527, -0.2545, -2.3105, 0.0797])" CHEMBL2048028 LIFITEGRAST CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1 "tensor([-0.1565, -0.0776, -0.0409, -0.0526, 0.1653, 0.0677, -0.0190, 0.3449, -0.0592, -0.0546, -0.3835, 0.0053, 0.4522, 0.0633, -0.2621, -0.1556, -0.2967, 0.1999, -0.0404, -0.0966, -0.1856, 0.5966, -0.0663, -0.0071, 0.0971, -0.2709, -0.0115, 0.2580, 0.0049, -0.2919, -1.7160, 0.0471])" CHEMBL2048484 CANAGLIFLOZIN Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1 "tensor([-0.3774, -0.0051, 0.8851, 0.2968, 0.0575, 0.0128, 0.2638, 0.1816, 0.0610, 0.1977, -0.3926, 0.0812, 0.5863, -0.0254, -0.1982, -0.0425, -0.3939, 0.2190, -0.2302, -0.0798, 0.2762, 0.8502, -0.3314, -0.2206, 0.1018, -0.7141, -0.3260, 0.0696, 0.2610, 0.3184, -2.2877, 0.1973])" CHEMBL205596 CHOLIC ACID C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O "tensor([-5.1607e-01, 2.2392e-01, 7.3858e-02, 2.9217e-01, 8.1753e-04, -2.3352e-01, -1.0763e-01, 5.1306e-01, 3.4481e-02, 1.0044e-02, -1.6505e-01, -1.8280e-02, 3.9969e-01, -1.5259e-01, -4.3390e-01, 5.6405e-02, -1.8925e-01, 1.7559e-01, -2.1470e-01, -6.1058e-01, -3.7054e-01, 6.7976e-01, 2.9227e-01, 5.8750e-03, 7.5259e-02, -2.5429e-01, -2.1919e-01, 3.0120e-01, 4.3549e-01, -7.7932e-02, -2.4118e+00, 2.4351e-01])" CHEMBL2062163 PHENDIMETRAZINE TARTRATE C[C@H]1[C@H](c2ccccc2)OCCN1C.O=C(O)C(O)C(O)C(=O)O "tensor([-0.2812, 0.1714, 0.1237, 0.4173, 0.0537, -0.1223, -0.3226, 0.3568, 0.1753, 0.2277, -0.3969, -0.0680, 0.6246, 0.2016, -0.3243, -0.0675, -0.5485, 0.4025, -0.0606, -0.3983, -0.3370, 0.7570, -0.2931, -0.0262, -0.0116, -0.2408, -0.0839, 0.3197, 0.3928, 0.0451, -3.0319, 0.0915])" CHEMBL2062257 BRIMONIDINE TARTRATE Brc1c(NC2=NCCN2)ccc2nccnc12.O=C(O)C(O)C(O)C(=O)O "tensor([-0.0390, 0.0104, -0.1953, 0.0586, -0.0551, -0.1815, -0.1489, 0.1239, -0.1123, 0.3627, -0.2961, 0.1122, 0.0588, 0.1124, 0.0330, -0.0180, -0.1576, 0.1402, 0.0438, 0.0885, 0.0647, -0.0934, -0.1215, -0.0458, 0.1568, 0.4259, 0.0989, 0.0328, -0.0158, 0.0041, 0.0796, 0.0240])" CHEMBL2062259 VARENICLINE TARTRATE O=C(O)C(O)C(O)C(=O)O.c1cnc2cc3c(cc2n1)C1CNCC3C1 "tensor([ 0.0995, 0.0978, 0.0213, -0.1022, 0.2277, -0.1437, 0.0922, 0.1390, -0.1293, 0.1119, -0.0696, 0.1268, -0.0322, 0.0150, -0.0103, -0.0038, -0.0784, 0.0278, -0.0470, -0.0352, -0.1776, 0.0807, 0.1289, -0.1255, 0.0686, 0.3376, 0.1843, -0.0501, -0.0342, -0.2169, 0.0716, -0.0267])" CHEMBL2062262 METARAMINOL BITARTRATE C[C@H](N)[C@H](O)c1cccc(O)c1.O=C(O)C(O)C(O)C(=O)O "tensor([-0.1901, 0.0914, -0.0537, 0.4955, 0.0574, -0.4094, -0.4934, 0.5359, 0.1438, 0.2620, -0.7189, 0.1377, 0.6169, 0.1851, -0.4285, -0.1059, -0.6050, 0.4076, -0.1561, -0.3837, -0.4065, 0.7211, -0.2007, -0.0342, 0.0742, -0.2132, -0.0996, 0.6465, 0.3939, 0.0166, -3.3247, 0.2159])" CHEMBL2062263 CYSTEAMINE BITARTRATE NCCS.O=C(O)C(O)C(O)C(=O)O "tensor([-0.3440, 0.1463, -0.1135, 0.5071, 0.2559, -0.0718, -0.4839, 0.2754, 0.6272, -0.3379, -0.1572, 0.0667, 0.2799, 0.0557, -0.4369, -0.1599, -0.4416, 0.3522, -0.1001, -0.3006, -0.2834, 0.4781, -0.2175, -0.0095, 0.1303, -0.0088, -0.0792, 0.2567, 0.0794, 0.0218, -3.1531, 0.2627])" CHEMBL2062264 PHENYLEPHRINE BITARTRATE CNC[C@H](O)c1cccc(O)c1.O=C(O)C(O)C(O)C(=O)O "tensor([-0.2003, 0.0915, -0.0726, 0.4934, 0.0337, -0.3875, -0.3993, 0.5963, 0.2382, 0.1323, -0.6176, 0.2000, 0.5639, 0.1962, -0.4331, -0.2612, -0.5638, 0.4020, -0.2612, -0.3684, -0.4654, 0.7258, -0.2550, 0.0449, 0.1509, -0.2545, -0.1260, 0.6508, 0.3247, 0.0112, -3.3463, 0.1073])" CHEMBL2062266 DIHYDROCODEINE BITARTRATE COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.O=C(O)C(O)C(O)C(=O)O "tensor([-0.2628, 0.0366, -0.0604, 0.3680, 0.0946, -0.0260, -0.2866, 0.4210, 0.0510, 0.1823, -0.4305, -0.1181, 0.3024, 0.1596, -0.2945, -0.1063, -0.2692, 0.3085, -0.0488, -0.1995, -0.2511, 0.5536, -0.4033, 0.1307, 0.1230, -0.2447, -0.0794, 0.4380, 0.1464, -0.0930, -2.2266, 0.0604])" CHEMBL2062276 LEVALLORPHAN TARTRATE C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.O=C(O)C(O)C(O)C(=O)O "tensor([-0.1284, 0.0154, -0.0287, 0.4030, 0.0376, -0.0488, -0.2057, 0.3081, 0.1909, 0.1216, -0.3387, 0.1709, 0.1630, 0.0775, -0.1653, -0.1011, -0.2534, 0.1910, 0.0152, -0.2592, -0.3182, 0.1433, -0.1076, 0.0111, 0.2634, -0.2325, -0.2400, 0.2965, 0.0733, -0.0350, -1.3494, 0.0480])" CHEMBL2062335 METOPROLOL TARTRATE COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)C(O)C(O)C(=O)O "tensor([-0.1562, 0.0619, -0.1274, 0.3268, 0.1664, 0.0041, -0.1912, 0.2472, 0.1568, 0.1368, -0.0971, 0.0100, 0.1639, 0.1071, -0.1365, -0.1649, -0.1848, 0.3041, -0.1363, -0.3769, -0.3107, 0.1986, -0.2692, 0.0035, 0.0843, -0.0703, -0.0887, 0.1938, 0.1015, -0.0327, -1.4628, -0.0538])" CHEMBL206253 NETUPITANT Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 "tensor([-2.9116e-01, -1.3148e-02, 3.8593e-01, 2.8151e-01, 1.0387e-01, -2.3701e-02, -1.0565e-01, 1.5426e-01, 4.8907e-02, 1.4474e-01, -3.8378e-01, 4.8526e-04, 3.7662e-01, 8.1251e-02, -2.4108e-01, 1.2888e-02, -2.4328e-01, 1.9983e-01, -7.6820e-02, -1.7364e-01, 1.0076e-01, 4.6136e-01, -2.9852e-01, -4.0801e-02, 2.3570e-01, -2.9047e-01, -1.6837e-01, 2.4406e-01, 2.6935e-01, 1.4744e-01, -1.7021e+00, 1.8705e-01])" CHEMBL2063090 GRAZOPREVIR C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1 "tensor([-0.0594, 0.0954, 0.1891, 0.1758, -0.0247, -0.0129, 0.0511, 0.0608, 0.0868, 0.0783, -0.2477, -0.0834, 0.0327, 0.1286, -0.1250, -0.0020, -0.2010, 0.1794, -0.0151, -0.1456, -0.1145, 0.1830, -0.0504, 0.0729, 0.1398, -0.1209, -0.1872, 0.1542, 0.1293, 0.0169, -0.6882, 0.0692])" CHEMBL2068237 CISPLATIN N.N.Cl[Pt]Cl "tensor([-1.7223e+00, 9.2946e-01, -1.7094e-01, 1.8560e+00, 7.4481e-01, 2.4843e-01, -1.4413e+00, 1.1913e+00, 2.7188e+00, -1.3193e+00, -6.1196e-01, -4.7669e-01, 1.7460e+00, 3.7005e-01, -1.7504e+00, -3.3120e-01, -1.7301e+00, 1.7327e+00, -7.5646e-01, -1.4189e+00, -1.4824e+00, 1.9835e+00, -9.6863e-01, 3.5744e-01, 6.8477e-01, -1.8375e+00, -9.9512e-01, 1.9301e+00, 1.5658e-01, -1.3655e-02, -1.4467e+01, 1.0764e+00])" CHEMBL2068408 SILICATE O=[Si](O)O "tensor([-0.3129, -0.0464, -0.3192, -0.0299, -0.0948, 0.1207, 0.2032, 0.0766, -0.0841, 0.4008, 0.1653, -0.2996, 0.1602, -0.0171, 0.0604, 0.2247, 0.3755, -0.1609, -0.0751, 0.2849, 0.0669, 0.2932, -0.0847, -0.4265, -0.0639, 1.8042, 0.3492, -0.6294, -0.1394, -0.2586, -0.5680, -0.0689])" CHEMBL2068723 CALCIUM METRIZOATE CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.[Ca+2] "tensor([ 0.1066, 0.0502, -0.1944, 0.2744, 0.2951, -0.0469, -0.1097, 0.1798, 0.2726, 0.2514, -0.3895, -0.1671, 0.3637, 0.3118, -0.2687, -0.0852, -0.3041, 0.2413, 0.1099, -0.1367, 0.0282, 0.3049, 0.0148, 0.0531, -0.0126, -0.0701, -0.0474, 0.3859, 0.1646, -0.3595, -1.6037, 0.0185])" CHEMBL2068724 ACAMPROSATE CALCIUM CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-].[Ca+2] "tensor([ 0.0922, 0.0526, 0.0282, 0.5916, 0.0428, 0.0692, -0.5458, 0.1744, 0.2371, 0.2559, 0.0221, -0.1646, 0.7373, 0.2784, -0.2992, 0.0335, -0.1754, 0.3629, 0.2557, -0.7331, -0.4254, 0.5739, -0.2223, 0.0462, 0.2406, -0.3448, -0.3439, 0.4297, -0.0334, -0.1163, -3.2210, -0.0118])" CHEMBL2068725 IPODATE CALCIUM CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)[O-])c1I.CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)[O-])c1I.[Ca+2] "tensor([-3.4013e-02, 1.7004e-03, -2.1008e-02, 2.0504e-01, 3.0816e-01, 1.0044e-01, -7.2883e-03, 1.7534e-01, 1.0707e-01, 1.3504e-01, -4.0665e-01, -1.0195e-01, 3.4232e-01, 1.5765e-01, -1.8205e-01, -2.7760e-01, -3.0767e-01, 3.6966e-01, 6.3869e-04, -2.4042e-01, -2.1632e-01, 4.2922e-01, -3.2219e-02, -4.6260e-02, -4.9770e-02, -2.0312e-01, 1.2745e-01, 3.0552e-01, 2.0598e-02, -4.5552e-01, -1.8062e+00, 4.2808e-02])" CHEMBL2068884 SODIUM GLUCONATE O=C([O-])[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O.[Na+] "tensor([-0.2068, 0.0011, -0.0233, -0.0864, 0.0130, -0.0409, -0.1337, 0.1096, -0.1945, 0.2127, 0.0175, -0.1696, -0.0300, -0.2612, -0.1188, 0.1771, -0.0344, -0.1190, -0.0089, 0.2782, -0.0764, 0.0799, -0.1010, -0.0810, -0.0590, 0.2895, 0.1556, -0.2357, -0.1419, -0.0327, 0.0070, -0.1122])" CHEMBL2070241 BREMELANOTIDE CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O "tensor([-0.0137, 0.1104, 0.3815, 0.0983, -0.0826, -0.0970, 0.1093, 0.2262, 0.1631, 0.1479, -0.1789, 0.0685, 0.1427, 0.0156, -0.1232, 0.0779, -0.2631, 0.0230, -0.0776, -0.1040, 0.0644, 0.2313, -0.0556, 0.0854, 0.0775, -0.1416, -0.2238, 0.0060, 0.0964, 0.2123, -0.9459, 0.0197])" CHEMBL207538 BREXANOLONE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C "tensor([-0.4394, 0.1906, -0.0590, 0.4811, -0.0293, -0.0062, -0.2118, 0.6233, 0.0179, 0.1649, -0.4578, -0.0737, 0.4563, -0.0308, -0.4270, -0.1958, -0.2465, 0.1416, -0.1944, -0.5624, -0.4416, 0.6573, -0.0590, 0.0255, 0.1540, -0.5453, -0.4875, 0.4130, 0.2753, -0.1313, -3.2138, 0.1389])" CHEMBL2079587 STANOZOLOL C[C@]12Cc3c[nH]nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O "tensor([-0.2074, 0.1600, 0.5004, 0.4893, 0.1266, -0.1710, -0.1231, 0.2986, 0.2384, 0.1532, -0.4083, -0.2223, 0.5303, 0.1945, -0.5124, 0.0567, -0.5557, 0.2683, -0.0662, -0.5973, -0.0043, 0.7373, -0.1429, -0.0819, -0.1333, -0.2981, -0.4651, 0.1054, 0.3997, 0.0540, -2.9846, 0.3876])" CHEMBL2079699 SODIUM STIBOGLUCONATE C(C(C1C(C(O[Sb](=O)(O1)O[Sb]2(=O)OC(C(C(O2)C(=O)[O-])O)C(CO)O)C(=O)[O-])O)O)O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+] "tensor([-7.7616e-02, 1.1719e-02, -4.0510e-02, 1.8712e-01, 2.6913e-02, -1.4975e-01, -1.0306e-01, 2.1146e-01, 1.5463e-01, -8.5120e-02, -5.0301e-02, 2.2474e-01, 6.1577e-02, 5.6683e-03, -3.4526e-01, -1.0016e-01, -2.0564e-01, 2.7780e-01, 4.0245e-02, -2.6286e-01, -2.7160e-01, 2.6789e-01, 2.3246e-02, 1.6557e-04, 2.7081e-01, -1.4899e-01, -2.6950e-01, 2.3874e-01, 1.3222e-01, -4.0075e-02, -1.3043e+00, -1.7382e-01])" CHEMBL20883 TEGAFUR O=c1[nH]c(=O)n(C2CCCO2)cc1F "tensor([-0.0179, 0.0367, -0.0297, -0.0846, 0.0809, -0.1590, -0.0652, 0.1060, 0.0224, 0.1358, 0.0319, -0.1469, -0.2110, 0.1166, -0.1836, 0.2431, 0.0332, -0.0235, 0.0402, -0.2247, -0.1183, 0.0524, 0.0347, 0.0131, 0.1458, 0.7520, 0.0493, -0.1484, -0.0618, 0.0252, -0.0714, -0.2282])" CHEMBL2095207 CHOLINE C-11 C[N+](C)([11CH3])CCO.[Cl-] "tensor([-0.5989, 0.2742, 0.1156, 1.2190, 0.2173, -0.2196, -1.1770, 1.0577, 0.5340, 0.2783, -0.8911, -0.4455, 1.6693, 0.3316, -0.8191, -0.2959, -0.9729, 0.9905, -0.4708, -1.3293, -0.8562, 2.0942, -0.7343, 0.0694, 0.1766, -1.1773, -0.5553, 1.3314, 0.5389, -0.5066, -9.6452, 0.1304])" CHEMBL2095208 COBICISTAT CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 "tensor([-0.0152, 0.1679, 0.5785, 0.3046, -0.0473, -0.0614, 0.2714, 0.2545, 0.1253, 0.1749, -0.0570, 0.0762, 0.3074, 0.0632, -0.0941, 0.0086, -0.2633, 0.0740, 0.0294, -0.2652, 0.1237, 0.4384, -0.1814, 0.0413, 0.1020, -0.3182, -0.3320, -0.1015, 0.2675, 0.2938, -1.2817, 0.0119])" CHEMBL2095209 ICOSAPENT ETHYL CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC "tensor([-0.1872, 0.1967, -0.1997, 0.2341, -0.1427, -0.0155, -0.0989, 0.5000, 0.1209, 0.4114, -0.2855, 0.3808, 0.2951, 0.2218, -0.3296, -0.0786, -0.1961, 0.2199, -0.3225, -0.5185, -0.4588, 0.5396, -0.0482, 0.0603, 0.2548, -0.5886, -0.3187, 0.5709, 0.3153, 0.0880, -3.2755, 0.1397])" CHEMBL2095211 LORCASERIN HYDROCHLORIDE C[C@H]1CNCCc2ccc(Cl)cc21.Cl "tensor([-0.3006, 0.1557, 0.0096, 0.7752, 0.0522, -0.3344, -0.6331, 0.7728, 0.3229, 0.2253, -0.8608, 0.1031, 1.0220, 0.3270, -0.4524, -0.1468, -0.5248, 0.6277, -0.3431, -0.8577, -0.5496, 0.8970, -0.3093, -0.1044, 0.0773, -0.5835, -0.4221, 0.9949, 0.4808, -0.0889, -5.3666, 0.3862])" CHEMBL2095212 MIRABEGRON Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 "tensor([-0.1194, 0.1926, 0.2179, 0.0786, 0.0800, 0.0449, 0.1748, 0.2241, 0.1806, -0.2612, -0.1968, 0.1579, 0.2880, -0.0883, -0.1221, -0.1544, -0.1203, 0.1017, -0.0296, -0.0653, -0.3365, 0.3009, -0.0333, -0.0680, -0.1748, -0.2658, 0.0108, 0.0186, 0.0564, -0.0937, -1.4730, 0.1856])" CHEMBL2095222 OCRIPLASMIN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2095223 CHLOROQUINE SULPHATE CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=S(=O)(O)O "tensor([-0.0776, 0.0582, -0.1088, 0.4603, -0.1170, -0.1716, -0.3423, 0.3859, 0.0889, 0.2651, -0.2795, 0.1422, 0.5265, 0.1471, -0.3178, 0.0267, -0.3971, 0.2641, -0.0990, -0.2177, -0.1510, 0.5615, -0.1091, 0.1502, 0.2086, -0.1827, -0.2241, 0.5944, 0.0675, -0.0490, -2.8579, 0.1512])" CHEMBL2096629 PRUSSIAN BLUE INSOLUBLE [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2].[Fe+2].[Fe+2].[Fe+3].[Fe+3].[Fe+3].[Fe+3] "tensor([ 0.0741, -0.5950, 0.1412, -0.3598, 0.6675, 0.1241, -0.1503, 0.0618, -0.1609, 0.7789, -0.3083, -0.2954, -0.2816, 0.6101, -0.7708, -0.4928, 0.3837, 0.0629, -0.9466, -0.1124, 0.8843, -0.6969, 0.6911, 0.5638, 0.3108, -0.0730, 0.2493, 0.0025, -0.0444, -0.1531, 0.0446, -0.0114])" CHEMBL2096631 CLORAZEPATE DIPOTASSIUM O=C([O-])C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O.[K+].[K+].[OH-] "tensor([-0.0431, -0.0794, -0.0385, -0.3882, 0.0054, 0.0359, -0.1136, 0.0236, -0.0804, -0.1385, -0.2150, -0.0779, 0.0785, 0.0854, -0.0688, 0.0316, 0.0236, -0.1059, -0.0607, 0.1227, 0.0495, 0.1149, -0.0211, -0.1043, 0.1346, 0.2265, 0.1405, -0.1919, 0.0437, 0.0225, 0.0595, 0.0555])" CHEMBL2096633 MAGNESIUM TRISILICATE O=[Si]([O-])O[Si]([O-])([O-])O[Si](=O)[O-].[Mg+2].[Mg+2] "tensor([-0.0247, -0.2728, 0.0860, -0.2369, -0.0177, 0.0276, -0.2395, -0.0639, 0.1545, 0.1356, 0.1193, -0.3621, 0.1023, -0.1508, -0.3154, -0.1215, 0.2396, -0.1310, -0.0648, -0.1147, 0.3656, -0.0524, 0.1491, -0.1171, -0.0537, 0.4682, 0.3254, -0.4732, -0.1202, -0.2558, -0.0226, -0.0688])" CHEMBL2096634 SODIUM CHROMATE CR 51 [O-][Cr](=O)(=O)[O-].[Na+].[Na+] "tensor([-0.1711, -0.2141, 0.0973, -0.0832, 0.0664, 0.1513, -0.3487, -0.0465, 0.1022, -0.1921, -0.0806, -0.2111, -0.0712, -0.1563, -0.1659, 0.1978, 0.2521, -0.2188, 0.1066, 0.0029, -0.0580, 0.2047, -0.2582, -0.1050, -0.0635, 0.6594, 0.2932, -0.5720, 0.1195, -0.0901, 0.1145, -0.0391])" CHEMBL2096635 UREA C 14 N[14C](N)=O "tensor([-1.1507e+00, 4.9236e-01, 3.8620e-02, 1.3021e+00, 7.1299e-01, 1.6958e-01, -1.2724e+00, 9.3051e-01, 1.9474e+00, -1.2451e+00, -3.6766e-01, -2.5844e-01, 1.1530e+00, 4.0198e-01, -1.5968e+00, -4.4457e-01, -1.2916e+00, 9.7526e-01, -3.8421e-01, -7.1689e-01, -8.1266e-01, 2.0652e+00, -4.3655e-01, 3.1064e-04, 1.1626e-01, -4.6250e-01, -9.0128e-02, 9.1097e-01, 4.4477e-01, -1.6855e-01, -1.1435e+01, 9.2697e-01])" CHEMBL2096636 TECHNETIUM TC 99M SESTAMIBI CC(C)(C[N+]#[C-])OC.CC(C)(C[N+]#[C-])OC.CC(C)(C[N+]#[C-])OC.CC(C)(C[N+]#[C-])OC.CC(C)(C[N+]#[C-])OC.CC(C)(C[N+]#[C-])OC.[Tc] "tensor([ 0.2588, 0.3454, -0.3509, -0.1141, -0.0596, 0.6608, -0.3573, -0.3834, -0.5601, 1.0254, 0.3250, 0.4800, -0.0813, 0.0155, -0.3409, 0.4810, 0.1245, -0.3080, 0.3521, 0.2660, 0.3768, -0.2440, 0.5876, 0.2491, -0.1535, 0.8357, 0.2720, -0.2069, -0.3587, 0.1780, -2.6514, 0.2328])" CHEMBL2096637 PYRETHRINS C=C/C=C\CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](/C=C(\C)C(=O)OC)C2(C)C)CC1=O.C=C/C=C\CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O "tensor([-0.0822, 0.0397, -0.1440, 0.1770, 0.0341, 0.0219, -0.0441, 0.0455, 0.0829, 0.0344, -0.2584, 0.2155, -0.0230, 0.4457, -0.0382, -0.2070, -0.1507, 0.1792, -0.0722, -0.1112, -0.2349, 0.0652, -0.2541, 0.0590, 0.2702, -0.1187, -0.1257, 0.2292, 0.1004, 0.0223, -0.7478, -0.0484])" CHEMBL2096639 BACITRACIN ZINC CC[C@H](C)[C@H](N)C1=N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC)CS1.[Zn+2] "tensor([ 0.0123, -0.0035, 0.1782, 0.1485, -0.0293, -0.0337, 0.0110, 0.1667, 0.0509, 0.0937, -0.1682, -0.0560, 0.0378, 0.0231, -0.1189, 0.0151, -0.0825, 0.0518, 0.0114, -0.0890, 0.0029, 0.1019, -0.0032, 0.0412, 0.0481, -0.1117, -0.1664, 0.0660, 0.0733, 0.0745, -0.6248, 0.0057])" CHEMBL2096641 SODIUM PERTECHNETATE TC 99M [O-][Tc](=O)(=O)=O.[Na+] "tensor([-0.2584, -0.2956, -0.1176, 0.1849, -0.0166, 0.1945, -0.1709, -0.0316, 0.2139, -0.2831, 0.1282, -0.2483, 0.1621, -0.1398, -0.1912, 0.1025, 0.1521, -0.2175, 0.0413, 0.2190, -0.0031, 0.2704, -0.2033, -0.1810, -0.1370, 1.0025, 0.2179, -0.4866, -0.1492, -0.1367, 0.1036, -0.1104])" CHEMBL2096642 INAMRINONE LACTATE CC(O)C(=O)O.Nc1cc(-c2ccncc2)c[nH]c1=O "tensor([-0.1912, 0.0109, -0.1344, 0.4288, -0.0681, -0.1530, -0.5034, 0.6058, 0.2995, 0.0812, -0.5909, 0.0857, 0.7757, 0.2404, -0.4129, -0.0210, -0.4858, 0.3477, -0.0809, -0.1950, -0.3071, 0.8199, -0.2867, 0.0137, 0.2038, -0.4234, -0.2706, 0.6794, 0.4697, 0.1168, -3.7341, 0.2409])" CHEMBL2096646 AMINOSALICYLATE SODIUM Nc1ccc(C(=O)[O-])c(O)c1.O.O.[Na+] "tensor([-2.3797e-01, 3.0750e-02, 2.8598e-03, 4.9487e-01, 3.8381e-01, 6.3272e-03, -5.8550e-01, 3.7669e-01, 5.9763e-01, -3.1206e-01, -3.9409e-01, 1.8090e-01, 2.8347e-01, -1.2633e-01, -4.9012e-01, -6.3410e-02, -4.4354e-01, 4.2798e-01, -5.2349e-02, -1.9188e-01, -1.7719e-01, 4.4969e-01, -2.3991e-01, 7.0331e-02, 8.1243e-02, -8.0858e-02, 3.5466e-02, 2.9982e-01, 3.3859e-02, -2.2263e-02, -3.1117e+00, 3.0172e-01])" CHEMBL2096647 LANTHANUM CARBONATE C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].[La+3].[La+3] "tensor([ 0.5655, -0.1403, -0.0047, -1.0661, -0.6931, -0.4090, -0.8050, -0.3357, -0.6146, 1.3510, 0.0923, -0.3658, 0.7285, 0.0856, 0.1072, 0.0502, 0.1338, 0.1046, -0.0859, -0.1975, 0.5019, -0.0579, 0.7661, -0.4493, 0.0434, 0.5502, 0.4665, -1.0301, 0.1721, -0.1953, -0.3612, 0.0130])" CHEMBL2096648 UREA C 13 N[13C](N)=O "tensor([-1.1507e+00, 4.9236e-01, 3.8620e-02, 1.3021e+00, 7.1299e-01, 1.6958e-01, -1.2724e+00, 9.3051e-01, 1.9474e+00, -1.2451e+00, -3.6766e-01, -2.5844e-01, 1.1530e+00, 4.0198e-01, -1.5968e+00, -4.4457e-01, -1.2916e+00, 9.7526e-01, -3.8421e-01, -7.1689e-01, -8.1266e-01, 2.0652e+00, -4.3655e-01, 3.1064e-04, 1.1626e-01, -4.6250e-01, -9.0128e-02, 9.1097e-01, 4.4477e-01, -1.6855e-01, -1.1435e+01, 9.2697e-01])" CHEMBL2096650 SODIUM THIOSULFATE O.O.O.O.O.O=S([O-])([O-])=S.[Na+].[Na+] "tensor([-1.8416e-01, -1.6396e-02, 1.2586e-01, 4.6154e-01, 2.0980e-01, -8.8498e-03, -3.7366e-01, 3.9306e-01, 6.0566e-01, -4.1264e-01, -9.8196e-02, 2.3237e-03, 3.3214e-01, -2.1121e-01, -7.3955e-01, -6.8822e-02, -3.5924e-01, 4.1810e-01, -6.6178e-02, -5.8224e-01, -3.8276e-01, 6.0866e-01, 6.3817e-02, 2.0737e-02, -1.1504e-01, -8.7478e-02, -1.6264e-01, 2.7238e-01, -4.3722e-02, -2.3021e-01, -3.6468e+00, 1.2584e-01])" CHEMBL2096651 MANGAFODIPIR TRISODIUM [H+].[H+].[H+].CC1=NC=C(C(=C1[O-])CN(CCN(CC2=C(C(=NC=C2COP(=O)([O-])[O-])C)[O-])CC(=O)[O-])CC(=O)[O-])COP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Mn+2] "tensor([-0.0342, 0.1052, 0.3392, 0.2439, -0.0642, 0.0505, 0.1792, -0.0356, -0.0064, 0.2677, 0.0977, -0.0015, 0.1230, -0.1018, -0.0257, -0.0440, -0.2523, 0.1461, 0.2208, 0.0021, 0.4480, 0.1274, 0.0024, -0.1456, 0.2127, -0.1213, -0.1558, -0.3645, 0.1009, 0.1069, 0.1595, 0.0058])" CHEMBL2096654 HEMIN CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C)CCC(=O)O)CCC(=O)O.[Fe+2] "tensor([-0.1794, -0.2324, 0.0186, 0.2185, 0.1901, 0.0450, -0.3067, 0.3403, -0.0604, -0.0339, -0.6277, -0.0174, 0.5160, -0.0397, -0.2781, -0.0602, -0.2522, 0.1173, -0.0431, -0.1126, -0.1142, 0.1603, -0.0312, 0.0123, 0.1794, -0.2492, -0.1314, 0.2377, 0.0365, 0.0698, -1.6215, 0.1962])" CHEMBL2096655 CYANOCOBALAMIN CO 57 CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3] "tensor([-0.0402, -0.0162, 0.1064, 0.2812, 0.1574, -0.0271, -0.0941, 0.0824, 0.2030, 0.1358, -0.3854, 0.0785, 0.1459, 0.1032, 0.0031, -0.0538, -0.0853, 0.1013, -0.0454, -0.1393, 0.0312, -0.0804, -0.1425, -0.0299, 0.1151, -0.0520, -0.0914, 0.1547, -0.0138, 0.0971, -0.6697, 0.0728])" CHEMBL2096656 TECHNETIUM TC 99M PENTETATE C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Tc+4] "tensor([-0.1813, -0.1965, 0.0128, 0.6333, -0.0941, 0.1411, -0.1165, 0.0556, 0.2098, -0.0477, 0.1589, -0.0355, 0.2693, 0.1429, -0.1901, -0.3725, -0.1086, 0.1367, 0.2193, -0.3289, -0.2065, 0.1157, -0.0764, 0.0263, 0.2175, -0.6187, -0.2956, 0.5034, 0.0892, -0.1911, -2.0216, -0.0206])" CHEMBL2096659 TECHNETIUM TC 99M BICISATE CCOC(=O)C(C[S-])NCC[N-]C(C[S-])C(=O)OCC.O=[Tc+4] "tensor([ 1.0860e-02, 1.2199e-01, -1.5212e-04, 3.8649e-01, 2.1104e-01, 5.5807e-02, -5.4594e-01, 1.3173e-01, 1.4759e-03, 3.3225e-01, 2.0316e-03, -8.2987e-04, 5.0172e-01, 9.9262e-02, -3.5922e-01, -1.6900e-02, -1.6466e-01, 1.4422e-01, -1.2544e-01, -6.9043e-01, -2.1239e-02, 5.6066e-01, -1.4154e-01, 3.2790e-01, 4.3095e-02, -2.5924e-01, 2.2869e-02, 3.3615e-01, -3.5364e-02, -2.1294e-01, -3.8242e+00, 1.2260e-01])" CHEMBL2096660 SAMARIUM SM 153 LEXIDRONAM PENTASODIUM C(CN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])N(CP(=O)([O-])[O-])CP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Sm+3] "tensor([ 0.1226, -0.0590, 0.0913, 0.5355, 0.0714, -0.0103, -0.4106, 0.0213, 0.0377, -0.0433, 0.2422, 0.0363, 0.3092, -0.0544, -0.2679, -0.0798, -0.1580, 0.1989, 0.5814, -0.5418, -0.1367, 0.4346, -0.1381, 0.1387, 0.5599, -0.5203, -0.2755, 0.1852, -0.2115, -0.2904, -1.9524, -0.1357])" CHEMBL2097081 NITROPRUSSIDE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL21 SULFANILAMIDE Nc1ccc(S(N)(=O)=O)cc1 "tensor([-0.4912, 0.0596, 0.1881, 0.3412, 0.3964, 0.0481, -0.3922, 0.1821, 0.6468, -0.4027, -0.3077, 0.0274, 0.4777, 0.1682, -0.5262, -0.3219, -0.1909, 0.4158, -0.0049, -0.3417, -0.4790, 0.6232, -0.3245, -0.1870, -0.0627, -0.3103, 0.3230, 0.5191, 0.1717, -0.1331, -4.0406, 0.4586])" CHEMBL2103735 CETRORELIX ACETATE CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.CC(=O)O "tensor([-0.0505, -0.0897, 0.3926, 0.0882, 0.0906, -0.0455, 0.1558, 0.1490, 0.1198, 0.1159, -0.1132, 0.0634, 0.1390, 0.0556, -0.1578, 0.0030, 0.0490, 0.0602, 0.0317, -0.3235, 0.0772, 0.1098, -0.1030, -0.0782, 0.0347, -0.0922, -0.0384, 0.0113, 0.2705, 0.2423, -0.5672, -0.0372])" CHEMBL2103736 FENOPROFEN CALCIUM CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.O.O.[Ca+2] "tensor([ 0.1481, -0.1155, 0.0681, 0.0581, 0.0815, -0.0486, 0.0112, 0.3550, 0.1532, 0.2408, -0.5159, 0.2089, 0.3820, 0.2080, -0.3381, -0.0743, -0.2114, 0.2714, -0.0080, -0.1581, -0.3228, 0.3653, -0.1645, 0.1025, -0.1468, -0.2617, 0.1712, 0.4148, 0.2831, -0.3592, -1.7965, 0.0942])" CHEMBL2103737 HYDROXOCOBALAMIN CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.[Co+2] "tensor([-0.0644, -0.0348, 0.1095, 0.2654, 0.1534, 0.0111, -0.0893, 0.1307, 0.2110, 0.1624, -0.3703, 0.0776, 0.1213, 0.0774, -0.0296, -0.0479, -0.0994, 0.0930, -0.0172, -0.1184, 0.0264, -0.0676, -0.1544, -0.0440, 0.1270, -0.0541, -0.0941, 0.1492, -0.0105, 0.0945, -0.6855, 0.0612])" CHEMBL2103738 LITHIUM CITRATE O.O.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Li+].[Li+].[Li+] "tensor([-0.1265, -0.0211, 0.0688, 0.4120, 0.1232, 0.0448, -0.2731, 0.2204, 0.4041, -0.2609, -0.2648, 0.0136, 0.1853, -0.0591, -0.2883, -0.1264, -0.2679, 0.1389, -0.0546, -0.1794, -0.2837, 0.2197, 0.0113, -0.0297, -0.0991, -0.0987, -0.0737, 0.3057, -0.0649, -0.1185, -2.1014, 0.1341])" CHEMBL2103739 EMEDASTINE DIFUMARATE CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O "tensor([-8.2832e-02, 9.3649e-02, -8.8815e-02, 3.2199e-01, -6.8778e-02, -1.5119e-01, -2.6054e-01, 2.8329e-01, 7.3821e-02, 2.1513e-01, -1.7687e-01, 8.1211e-02, 2.3951e-01, 2.1315e-01, -3.0570e-01, 4.6605e-02, -3.5192e-01, 2.0091e-01, -9.7351e-03, -2.5071e-01, -1.2045e-01, 4.1480e-01, -1.0513e-01, 1.8966e-01, 2.6613e-01, -3.9161e-04, -1.7583e-01, 5.1291e-01, 5.7771e-02, -5.4684e-02, -1.9798e+00, 5.7959e-02])" CHEMBL2103740 GADOXETATE DISODIUM CCOC1=CC=C(C=C1)CC(CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Gd+3] "tensor([-4.5594e-02, -9.3105e-02, 4.0485e-02, 4.0339e-01, -7.5562e-02, 6.7135e-02, -6.0177e-02, 1.4718e-01, 2.1954e-02, 1.6675e-01, 8.7097e-04, 7.3857e-02, 3.5119e-01, 1.5335e-01, -1.7836e-01, -2.1422e-01, -1.1814e-01, 6.6270e-02, 6.9240e-02, -2.3788e-01, -1.7996e-01, 2.5212e-01, 1.1077e-01, 3.0828e-02, 5.1985e-02, -3.7893e-01, -3.0101e-02, 5.2603e-01, 4.2215e-02, -2.6487e-01, -1.8507e+00, 1.3517e-01])" CHEMBL2103741 LEVOTHYROXINE SODIUM N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-].O.[Na+] "tensor([-0.0584, -0.0905, 0.3944, 0.0820, 0.4264, 0.0507, 0.2546, 0.1320, 0.3015, -0.0408, -0.2144, -0.0187, 0.2852, 0.1703, -0.2600, -0.2193, -0.2232, 0.2467, 0.1063, -0.2273, 0.1818, 0.4532, 0.0389, -0.1609, -0.0591, -0.2388, 0.1793, 0.0816, 0.1252, 0.0096, -1.5835, 0.2110])" CHEMBL2103742 MANGANESE SULFATE [O-]S(=O)(=O)[O-].[Mn+2] "tensor([-0.1365, -0.3140, 0.0221, 0.1132, 0.0150, 0.1096, -0.4366, -0.1689, 0.1128, -0.3438, -0.0253, -0.1920, 0.0833, -0.2980, -0.0691, 0.1080, 0.2562, -0.2861, 0.1431, 0.0389, -0.0125, 0.2854, -0.3023, -0.1914, -0.1823, 0.6935, 0.2751, -0.7553, -0.0114, -0.1505, 0.1316, -0.0237])" CHEMBL2103743 TOFACITINIB CITRATE C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O "tensor([-0.1268, 0.2020, -0.0370, 0.4800, 0.0119, -0.1204, -0.2910, 0.2370, 0.1374, 0.0870, -0.3909, -0.1278, 0.4194, 0.3226, -0.1866, -0.0603, -0.3376, 0.2811, -0.0294, -0.2003, -0.2196, 0.4143, -0.1495, -0.0307, 0.0117, 0.0525, -0.1093, 0.5611, 0.0084, -0.0617, -1.9298, 0.0361])" CHEMBL2103744 MORPHINE SULFATE CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.O.O.O.O.O.O=S(=O)(O)O "tensor([-0.1305, 0.0051, -0.1087, 0.0543, 0.1947, 0.1680, -0.1372, 0.2435, 0.0339, 0.0709, -0.1073, -0.1740, 0.1551, 0.0276, -0.2552, -0.0894, -0.0533, 0.1537, -0.0311, -0.2361, -0.0864, 0.2335, -0.0082, -0.0134, 0.0324, -0.1414, -0.0998, 0.0765, 0.0120, -0.0867, -1.4569, 0.0063])" CHEMBL2103745 SAXAGLIPTIN N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2.O "tensor([ 0.1389, 0.2089, -0.1756, -0.0022, -0.0640, 0.0007, 0.0108, -0.0095, -0.0570, 0.1868, -0.0125, 0.0491, -0.2584, 0.2302, 0.1949, -0.0870, -0.0655, 0.1108, -0.1486, 0.0291, -0.2272, 0.0252, -0.0849, -0.0210, 0.1260, 0.1755, 0.0080, -0.1303, -0.1678, 0.0519, 0.0384, 0.0865])" CHEMBL2103749 BIVALIRUDIN CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O "tensor([-0.0012, 0.0343, 0.1740, 0.1232, 0.0022, -0.0616, 0.0034, 0.1332, 0.1074, 0.0622, -0.0761, 0.0208, 0.0396, 0.0075, -0.0586, 0.0025, -0.1649, -0.0140, -0.0894, -0.0652, 0.0311, 0.0495, 0.0257, -0.0128, 0.1608, 0.0249, -0.1478, 0.0800, 0.0085, 0.0362, -0.3594, -0.0398])" CHEMBL2103752 ZICONOTIDE CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC3=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O "tensor([-0.0106, 0.0830, 0.0247, 0.0940, 0.0049, -0.0753, -0.1175, 0.1758, 0.0974, 0.0373, 0.0389, -0.0243, 0.0225, -0.1074, -0.0873, 0.0667, -0.1918, 0.0304, -0.0984, -0.1654, -0.0627, -0.0186, -0.0231, 0.0030, 0.1655, 0.0720, -0.0994, 0.0973, -0.0707, -0.0571, -0.2573, -0.0327])" CHEMBL2103758 PRAMLINTIDE CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O "tensor([ 0.0153, 0.0219, 0.1122, 0.0895, 0.0117, -0.0902, 0.0145, 0.1192, 0.0546, 0.0290, -0.0440, 0.0334, 0.0099, 0.0086, -0.0719, 0.0092, -0.0897, -0.0325, -0.0530, -0.0969, -0.0289, -0.0451, 0.0267, -0.0293, 0.0840, 0.0319, -0.0675, 0.0411, 0.0229, 0.0731, -0.1014, -0.0849])" CHEMBL2103772 RACECADOTRIL CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1 "tensor([-0.2900, 0.1226, 0.6559, 0.5091, -0.0950, -0.0498, 0.3470, 0.3300, 0.3749, 0.2437, -0.2576, 0.0433, 0.6381, 0.3855, -0.2330, -0.1992, -0.2478, 0.1401, -0.0917, -0.2986, 0.0715, 0.6305, -0.4321, -0.0272, -0.0437, -0.5584, -0.3450, 0.2650, 0.4978, 0.2826, -2.7055, 0.0617])" CHEMBL2103774 TIBOLONE C#C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)C1=C(CC(=O)CC1)C[C@H]3C "tensor([-0.3590, 0.0675, 0.0623, 0.2519, 0.2268, -0.1381, -0.0988, 0.2757, 0.0184, 0.0426, -0.3145, 0.2245, 0.2209, -0.2853, -0.0945, 0.0251, -0.0728, 0.1569, -0.0760, -0.0571, -0.2234, 0.0188, 0.1227, 0.0904, 0.0903, -0.0369, 0.0679, 0.0625, 0.0426, 0.0696, -0.5929, 0.0720])" CHEMBL2103784 COSYNTROPIN CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C)C(C)C)C(C)C "tensor([ 0.0172, -0.1338, 0.2162, 0.1010, 0.0586, -0.0751, 0.1274, 0.0941, 0.0675, 0.0684, -0.0080, -0.0171, 0.0038, 0.0355, -0.0960, 0.0193, 0.0537, 0.0476, 0.0310, -0.3464, 0.0157, -0.0126, -0.0234, -0.0056, 0.0056, -0.0220, -0.0898, 0.0157, 0.2264, 0.1494, -0.2132, -0.0589])" CHEMBL2103795 AZILSARTAN KAMEDOXOMIL CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[n-]2)cc1.[K+] "tensor([-0.0039, 0.0680, -0.0139, 0.1064, -0.0403, -0.0445, -0.1124, 0.2152, 0.0308, 0.1104, -0.4161, 0.0394, 0.3840, 0.2558, -0.1759, -0.0400, -0.1118, 0.0503, -0.0075, -0.0258, -0.1753, 0.3323, -0.0589, 0.1131, 0.0234, -0.1807, -0.0881, 0.4600, 0.1558, -0.1563, -1.7135, 0.1143])" CHEMBL2103800 COLESTILAN CHLORIDE CC1=NC=CN1.C1C(O1)CCl "tensor([-3.9933e-01, 4.2536e-01, -2.9381e-03, 9.0655e-01, 5.8415e-02, -2.7158e-01, -6.1253e-01, 7.6581e-01, 4.6752e-01, 3.9316e-01, -6.6620e-01, -3.2332e-02, 1.3304e+00, 5.6507e-01, -6.0180e-01, -3.2597e-01, -6.6009e-01, 5.4917e-01, -3.6184e-01, -1.0429e+00, -9.1251e-01, 1.3531e+00, -2.6975e-01, -1.6319e-02, 2.2795e-01, -8.2340e-01, -6.6133e-01, 1.3142e+00, 4.8830e-01, -1.1175e-01, -6.8841e+00, 1.9519e-01])" CHEMBL2103802 DAPAGLIFLOZIN PROPYLENE GLYCOL CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.C[C@H](O)CO.O "tensor([-1.9814e-01, 1.3428e-01, 2.7546e-01, 3.2045e-01, 4.1560e-02, -1.6418e-02, -1.1413e-01, 2.5287e-01, -5.0809e-02, 2.3471e-01, -3.1240e-01, 9.0472e-02, 4.4016e-01, 4.6923e-03, -2.0704e-01, 9.2458e-02, -3.0704e-01, 2.0284e-01, -1.6560e-01, -1.7923e-01, -2.1264e-03, 5.2387e-01, -8.2243e-02, -2.1421e-03, 1.4814e-02, -3.0996e-01, -2.0976e-01, 2.2423e-01, 1.2857e-01, 1.0292e-01, -2.1931e+00, 1.4121e-01])" CHEMBL2103822 TASIMELTEON CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2 "tensor([-0.1637, 0.2731, 0.2236, 0.5367, -0.3644, -0.1472, -0.1526, 0.5374, 0.1538, 0.1560, -0.5655, 0.1252, 0.8842, 0.2724, -0.5199, -0.0255, -0.2652, 0.2188, -0.1160, -0.3814, -0.0283, 0.9252, 0.0502, 0.1481, -0.0514, -0.6575, -0.3667, 0.7267, 0.2788, 0.0745, -4.3414, 0.3561])" CHEMBL2103827 DROXIDOPA N[C@H](C(=O)O)[C@H](O)c1ccc(O)c(O)c1 "tensor([-5.3366e-01, 6.5657e-02, 2.3512e-01, 2.9807e-01, 3.8242e-01, 4.7717e-02, -8.3476e-02, 2.3896e-01, 5.3002e-01, -2.0597e-01, -3.9139e-01, 1.6934e-02, 4.7710e-01, 5.0659e-02, -4.2808e-01, -1.9128e-01, -1.3747e-01, 2.3523e-01, 4.9171e-04, -3.4272e-01, -4.4043e-02, 4.8973e-01, -1.5301e-01, -8.2826e-02, -2.9399e-02, -3.2681e-01, 2.0055e-01, 1.4058e-01, 2.3126e-01, 4.0695e-01, -2.9171e+00, 2.8743e-01])" CHEMBL2103830 FOSTAMATINIB COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC "tensor([ 0.0167, -0.0604, 0.2460, 0.0293, 0.2477, -0.0366, -0.0268, 0.2399, 0.0128, 0.2036, -0.4152, -0.0715, 0.3922, 0.1627, -0.3257, -0.1263, -0.2556, 0.2686, 0.0278, -0.2154, -0.3421, 0.3687, -0.1266, -0.0905, 0.0627, -0.1516, 0.1706, 0.5894, 0.1291, -0.4901, -1.7359, 0.0704])" CHEMBL2103837 TAFAMIDIS O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 "tensor([-0.1532, -0.2794, -0.0360, -0.5063, 0.1531, 0.1464, 0.0209, -0.0847, -0.2990, -0.0614, -0.2941, -0.0232, 0.0928, -0.0149, 0.0629, 0.0583, 0.0388, 0.0163, -0.1347, 0.1603, -0.0400, 0.3401, 0.0062, -0.2000, 0.0964, 0.2093, 0.1420, -0.0951, -0.0579, 0.2154, 0.0345, 0.2091])" CHEMBL2103841 CANAGLIFLOZIN Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1.Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1.O "tensor([-0.3018, -0.0381, 0.4434, 0.1552, 0.0712, 0.0507, 0.1702, 0.1306, -0.0242, 0.1093, -0.2643, 0.1188, 0.2913, -0.0332, -0.1655, -0.0699, -0.1932, 0.1179, -0.0981, -0.0038, 0.1229, 0.3781, -0.1959, -0.2127, 0.0807, -0.3819, -0.1429, -0.0469, 0.1744, 0.3191, -1.0141, 0.0957])" CHEMBL2103846 ULIPRISTAL CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C "tensor([-0.0648, -0.0260, 0.2006, 0.3913, 0.0626, -0.1150, -0.0939, 0.1267, 0.1475, 0.0707, -0.4395, -0.1000, 0.4229, 0.2308, -0.1812, -0.1061, -0.2573, 0.2554, -0.2013, -0.2077, -0.2714, 0.5493, -0.0079, -0.0089, 0.0493, -0.3200, -0.1926, 0.3667, 0.2494, 0.1004, -2.2138, 0.2431])" CHEMBL2103854 OMADACYCLINE TOSYLATE CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cc1ccc(S(=O)(=O)O)cc1 "tensor([-0.2691, 0.1000, 0.2817, 0.2286, 0.1693, -0.0053, 0.0769, 0.2417, 0.0477, 0.1838, -0.2967, 0.0826, 0.2636, 0.0451, -0.2331, -0.0981, -0.2086, 0.2069, -0.0057, -0.2847, -0.0471, 0.2917, -0.1663, -0.0038, 0.1502, -0.1072, -0.0386, 0.1115, 0.1938, -0.0458, -1.3354, 0.0293])" CHEMBL2103855 TELOTRISTAT Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1 "tensor([-0.1274, -0.0454, 0.1646, 0.0447, 0.0777, 0.0088, 0.0211, 0.3308, -0.0847, 0.1067, -0.4998, 0.2100, 0.4624, 0.0155, -0.1413, -0.1511, -0.2632, 0.1860, -0.1289, -0.1234, -0.4584, 0.4798, -0.0957, -0.1022, 0.0303, -0.3495, 0.1009, 0.4978, 0.0870, -0.2804, -1.8314, 0.1524])" CHEMBL2103867 PLECANATIDE CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(N)=O)CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC2=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1)C(=O)O "tensor([-0.0453, 0.1129, -0.0455, 0.1766, -0.0265, -0.0873, -0.1449, 0.1780, 0.0872, 0.0602, -0.1041, 0.0007, 0.0616, 0.0166, -0.0912, -0.0277, -0.2214, 0.0107, -0.0807, -0.0512, -0.1563, 0.0427, 0.0580, -0.0169, 0.1517, 0.0322, -0.0877, 0.2096, -0.0498, -0.0313, -0.4990, -0.0663])" CHEMBL2103868 CABOZANTINIB S-MALATE COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC.O=C(O)C[C@H](O)C(=O)O "tensor([-0.0622, -0.0342, 0.2695, -0.0361, 0.2489, 0.0229, -0.0301, 0.2458, -0.0343, 0.1118, -0.4717, 0.0076, 0.2910, 0.0842, -0.2087, -0.0557, -0.2802, 0.2769, -0.0376, -0.1354, -0.4338, 0.3927, -0.1806, -0.1062, -0.0264, -0.1093, 0.3108, 0.4361, 0.1370, -0.4473, -1.4755, 0.0643])" CHEMBL2103870 LUMACAFTOR Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1 "tensor([-0.2634, -0.0834, 0.5019, 0.1039, 0.1406, -0.1104, -0.0601, 0.1784, 0.1581, 0.1272, -0.5403, 0.0079, 0.5436, 0.2083, -0.3222, -0.0554, -0.3728, 0.2503, -0.1495, -0.1394, 0.1919, 0.6602, -0.2986, -0.0596, 0.1896, -0.3299, -0.2404, 0.2728, 0.2145, 0.1826, -2.1678, 0.1665])" CHEMBL2103872 CEFTOLOZANE Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1 "tensor([-0.1592, 0.1075, -0.0086, 0.1778, 0.0230, -0.0964, -0.2888, 0.2708, 0.1653, -0.0093, -0.4010, -0.1645, 0.2879, 0.1389, -0.1991, 0.0611, -0.3301, 0.2025, -0.1250, -0.1593, -0.1405, 0.1925, -0.1976, 0.1705, 0.1356, 0.0618, -0.2010, 0.4122, 0.0551, -0.1184, -1.5569, 0.0202])" CHEMBL2103873 MACITENTAN CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 "tensor([ 9.3395e-02, -1.0938e-01, 1.4609e-01, 1.3636e-01, 2.5093e-03, -1.7546e-02, -3.4400e-02, 3.5781e-01, -1.2431e-01, 2.0482e-01, -3.7857e-01, 6.9413e-02, 5.0113e-01, 9.1215e-03, -2.3865e-01, 1.4196e-01, -2.3944e-01, 2.3664e-01, 3.4476e-02, -1.1199e-01, -2.9842e-01, 4.7842e-01, -2.5459e-02, 7.1693e-02, -1.1873e-03, -3.1840e-01, -1.2852e-01, 6.0616e-01, 1.8743e-01, -4.1534e-01, -2.3710e+00, 2.6387e-01])" CHEMBL2103875 TRAMETINIB CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1 "tensor([-2.2823e-02, 1.5794e-02, 3.1688e-01, 7.3824e-03, 1.7675e-01, -1.5212e-01, -2.3252e-01, 3.3901e-01, 1.0929e-01, 8.3909e-02, -4.7407e-01, -1.3139e-02, 3.8922e-01, 1.7548e-01, -3.7165e-01, 4.6802e-02, -1.8957e-01, 1.5077e-01, -3.3565e-03, -2.6763e-01, -3.3334e-01, 3.6967e-01, -6.8523e-02, -2.8906e-02, 3.9997e-02, -8.6039e-02, 1.1749e-02, 5.8532e-01, 1.6317e-01, -3.1392e-01, -1.9109e+00, -6.1290e-04])" CHEMBL2103877 EFINACONAZOLE C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 "tensor([-1.4233e-01, -4.5020e-02, 8.1331e-02, 2.6078e-01, 3.3879e-02, 3.5920e-02, -2.3953e-01, 2.9083e-01, 1.2397e-01, -5.5358e-02, -2.3393e-01, 8.4863e-02, 4.6635e-01, -7.3606e-02, -2.6400e-01, -9.7655e-02, -2.1352e-01, 3.1472e-01, -2.3916e-03, -2.2984e-01, -3.0046e-01, 2.7163e-01, -3.1389e-02, -7.8765e-04, 2.6654e-01, -4.1960e-01, -2.5112e-01, 3.4665e-01, 4.8105e-02, -6.4617e-02, -1.7135e+00, 7.2836e-02])" CHEMBL2103883 AVATROMBOPAG O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1 "tensor([ 0.0762, -0.0669, -0.2069, -0.0994, 0.1283, 0.0143, 0.1695, 0.0315, -0.0776, 0.1342, -0.0453, 0.0048, -0.0466, 0.0534, 0.0189, 0.0152, -0.0298, 0.0934, 0.0422, -0.1449, -0.1048, -0.0062, -0.0356, 0.0465, -0.0176, 0.1393, -0.0183, -0.0414, -0.0581, 0.0267, 0.0774, 0.0394])" CHEMBL2103929 LYMECYCLINE CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 "tensor([-0.2108, 0.0566, -0.0589, 0.3300, 0.1554, -0.1248, -0.1306, 0.2512, 0.1080, -0.0370, -0.3101, -0.0131, 0.3665, 0.0544, -0.1164, 0.0394, -0.1233, 0.1954, -0.1787, -0.3663, -0.2370, 0.2664, -0.0961, 0.1597, 0.0707, -0.0803, -0.0407, 0.2575, 0.1952, -0.1302, -1.6269, 0.0160])" CHEMBL2104045 CINOXATE CCOCCOC(=O)/C=C/c1ccc(OC)cc1 "tensor([-0.1212, 0.1195, 0.3126, 0.4899, -0.1584, -0.1087, -0.3321, 0.3946, 0.0871, 0.3187, -0.4244, 0.1104, 0.8590, 0.3442, -0.3756, 0.1026, -0.4551, 0.2903, -0.0876, -0.4134, -0.0993, 0.9722, -0.1316, 0.1481, 0.3108, -0.5516, -0.2816, 0.8261, 0.1463, 0.0843, -4.3754, 0.2928])" CHEMBL2104095 CHOLINE SALICYLATE C[N+](C)(C)CCO.O=C([O-])c1ccccc1O "tensor([-2.2570e-01, 1.2859e-01, -2.0987e-03, 3.6788e-01, 3.2267e-03, -5.2525e-02, -5.9747e-01, 4.6313e-01, 3.2311e-01, -1.9294e-02, -5.5083e-01, -2.8481e-01, 8.4249e-01, 2.8880e-01, -4.5141e-01, -1.6670e-01, -4.5002e-01, 3.9968e-01, -2.0293e-01, -4.8888e-01, -4.0314e-01, 1.0209e+00, -3.5637e-01, 5.9520e-02, 7.4568e-02, -5.4422e-01, -2.5017e-01, 5.9099e-01, 3.2003e-01, -2.1624e-01, -4.4581e+00, 6.3101e-02])" CHEMBL2104118 CYANOCOBALAMIN CO 60 CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3] "tensor([-0.0409, -0.0098, 0.1103, 0.2718, 0.1497, -0.0391, -0.1019, 0.0799, 0.2014, 0.1330, -0.3660, 0.0597, 0.1395, 0.1196, -0.0073, -0.0529, -0.1053, 0.0871, -0.0465, -0.1390, 0.0235, -0.0655, -0.1211, -0.0341, 0.1256, -0.0378, -0.0980, 0.1500, -0.0105, 0.0924, -0.6720, 0.0541])" CHEMBL2104136 CLOMACRAN PHOSPHATE CN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21.O=P(O)(O)O "tensor([-0.1977, 0.0728, 0.0944, 0.3751, -0.0152, -0.0630, -0.2313, 0.4116, 0.3076, 0.1257, -0.4935, -0.0215, 0.5032, 0.2249, -0.3022, -0.1337, -0.3370, 0.2918, -0.1684, -0.3044, -0.2493, 0.6290, -0.3911, 0.0238, 0.0587, -0.3353, -0.1207, 0.3934, 0.3102, 0.0233, -2.8288, 0.0582])" CHEMBL2104251 ENBUCRILATE C=C(C#N)C(=O)OCCCC "tensor([-0.6445, -0.0958, 0.1186, 0.8682, 0.0084, 0.1736, -0.3008, 0.4893, 0.4519, -0.0406, -0.6105, -0.0732, 0.9082, 0.3097, -0.3952, -0.1615, -0.3674, 0.6315, -0.1109, -0.4516, -0.3712, 0.5022, -0.4436, 0.2141, 0.2807, -0.7666, -0.7298, 0.9961, 0.3775, -0.4606, -4.0979, 0.1938])" CHEMBL2104287 DIBENZEPIN HYDROCHLORIDE CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21.Cl "tensor([-0.1380, 0.1731, -0.0077, 0.2895, 0.0916, -0.0902, -0.5236, 0.3935, 0.2493, 0.1367, -0.4815, -0.1211, 0.5288, 0.3193, -0.3410, -0.1573, -0.4115, 0.3250, -0.1402, -0.3715, -0.3914, 0.7250, -0.3451, 0.0860, 0.2333, -0.3146, -0.1680, 0.4884, 0.2470, -0.0848, -3.2412, 0.0462])" CHEMBL2104356 KETAZOLAM CC1=CC(=O)N2CC(=O)N(C)c3ccc(Cl)cc3C2(c2ccccc2)O1 "tensor([-0.2040, -0.0196, 0.1081, 0.1478, 0.0480, 0.0574, -0.1415, 0.3976, 0.1143, 0.0972, -0.5861, -0.0167, 0.6988, 0.3242, -0.2541, -0.1688, -0.2535, 0.1536, -0.0937, -0.1588, -0.3686, 0.5308, -0.2308, -0.0611, 0.0420, -0.4283, -0.0960, 0.6964, 0.3304, -0.3675, -2.7823, 0.2249])" CHEMBL2104381 CYANOCOBALAMIN CO 58 CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3] "tensor([-0.0402, -0.0162, 0.1064, 0.2812, 0.1574, -0.0271, -0.0941, 0.0824, 0.2030, 0.1358, -0.3854, 0.0785, 0.1459, 0.1032, 0.0031, -0.0538, -0.0853, 0.1013, -0.0454, -0.1393, 0.0312, -0.0804, -0.1425, -0.0299, 0.1151, -0.0520, -0.0914, 0.1547, -0.0138, 0.0971, -0.6697, 0.0728])" CHEMBL2104391 INSULIN DETEMIR CCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2)[C@@H](C)O)C(=O)O "tensor([ 0.0440, 0.0158, 0.1871, 0.0819, 0.0025, -0.0724, 0.0741, 0.0812, 0.0595, 0.0296, 0.0027, 0.0534, -0.0173, 0.0125, -0.0302, -0.0085, -0.1194, -0.0304, -0.0678, -0.1036, 0.0148, -0.0125, 0.0301, -0.0561, 0.1113, 0.0194, -0.0961, -0.0257, 0.0396, 0.1015, -0.0163, -0.0732])" CHEMBL2104415 MOXIDECTIN CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C "tensor([ 4.0443e-02, 1.8887e-01, -1.0867e-01, 3.3756e-01, -4.0598e-02, -7.8895e-02, -2.2570e-01, 2.7710e-01, 1.1731e-01, 1.2596e-01, -3.9146e-01, 7.7126e-02, 1.1919e-01, 6.1765e-02, -1.3526e-01, 1.1177e-03, -2.7479e-01, 2.0544e-01, 6.7321e-02, -3.0914e-01, -3.0556e-01, 2.7377e-01, -3.2084e-01, 7.4049e-02, 5.0460e-03, -1.5203e-01, -2.2602e-02, 2.7751e-01, 1.3410e-01, -4.4682e-02, -1.4813e+00, 2.8533e-01])" CHEMBL2104445 TRITOQUALINE CCOc1c(N)c2c(c(OCC)c1OCC)C(C1c3c(cc4c(c3OC)OCO4)CCN1C)OC2=O "tensor([ 1.0166e-01, 1.0697e-01, -7.1590e-02, 3.4030e-01, 1.2651e-01, -6.4727e-02, -3.6671e-04, 2.9403e-01, 1.0554e-01, 3.3816e-01, -2.0655e-01, 6.3398e-03, 4.7025e-01, 2.2905e-01, -2.5795e-01, -1.0042e-01, -3.2560e-01, 2.7187e-01, 6.0010e-02, -1.2819e-01, 1.5038e-01, 4.8853e-01, 9.1928e-02, 7.2439e-02, 7.6988e-02, -2.9512e-01, -9.6609e-02, 4.4546e-01, 8.7719e-02, -2.3775e-01, -2.0783e+00, 1.1137e-01])" CHEMBL2104489 ANAGESTONE ACETATE CC(=O)O[C@]1(C(C)=O)CCC2[C@@H]3C[C@H](C)C4=CCCC[C@]4(C)[C@H]3CC[C@@]21C "tensor([-0.3669, 0.0849, 0.0204, 0.2965, 0.0672, -0.0385, -0.1691, 0.3909, 0.1548, 0.1587, -0.5120, -0.0355, 0.4714, 0.0037, -0.2798, -0.0200, -0.1323, 0.2851, -0.2325, -0.5393, -0.3477, 0.4978, -0.0718, 0.1057, 0.1396, -0.3422, -0.2885, 0.4184, 0.2003, -0.0521, -2.6865, 0.1988])" CHEMBL2104537 AMOPROXAN COc1cc(C(=O)OC(COCCC(C)C)CN2CCOCC2)cc(OC)c1OC "tensor([-0.2130, 0.0607, 0.0686, 0.3543, 0.2374, 0.0314, -0.1312, 0.2555, -0.0096, 0.2320, -0.1720, -0.0456, 0.4080, 0.1258, -0.2911, -0.1353, -0.2744, 0.3842, 0.0291, -0.5908, -0.3861, 0.5169, -0.2419, 0.0803, 0.1995, -0.3050, -0.0737, 0.5455, 0.0075, -0.3837, -2.4176, 0.0337])" CHEMBL2104594 CALCIUM GLUBIONATE O.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.[Ca+2] "tensor([-0.1040, 0.0515, 0.0367, 0.0339, 0.3214, -0.0801, -0.1816, 0.1203, -0.0428, 0.1165, -0.0219, -0.1166, 0.0166, -0.1989, -0.2803, -0.0237, -0.2277, 0.0077, -0.1383, -0.1293, -0.2198, 0.1436, 0.1208, 0.1538, 0.0472, -0.1605, -0.1394, 0.0345, 0.0308, -0.1383, -0.9851, 0.0464])" CHEMBL2104607 NIKETHAMIDE CCN(CC)C(=O)c1cccnc1 "tensor([-0.1089, 0.0711, -0.0339, 0.4198, -0.2679, -0.1074, -0.6017, 0.6630, 0.0745, 0.2879, -0.5863, 0.0806, 1.3002, 0.4764, -0.6191, 0.0716, -0.4929, 0.3083, -0.0499, -0.3728, -0.2682, 1.2683, -0.1358, 0.4004, 0.1724, -0.7280, -0.5855, 1.0659, 0.3175, -0.0929, -6.1640, 0.3357])" CHEMBL2104613 OCTOXYNOL 9 CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCO)cc1 "tensor([-0.1497, -0.1080, -0.1485, 0.5676, -0.0047, 0.1259, -0.1974, 0.1284, 0.0673, 0.2393, 0.1730, -0.1651, 0.4167, 0.0410, -0.1608, -0.0034, -0.2502, 0.2384, 0.1660, -0.4748, -0.2300, 0.3063, -0.2248, 0.0215, 0.2126, -0.3217, -0.3066, 0.4954, -0.0719, -0.0857, -2.0319, 0.0865])" CHEMBL2104771 REPROTEROL HYDROCHLORIDE Cl.Cn1c(=O)c2c(ncn2CCCNCC(O)c2cc(O)cc(O)c2)n(C)c1=O "tensor([-0.2512, 0.0630, 0.1754, -0.0860, 0.2255, 0.0349, 0.0190, 0.0378, 0.0789, -0.1616, -0.0035, -0.0019, 0.1086, 0.0881, -0.1685, 0.0325, -0.1140, 0.2606, -0.2269, -0.3069, 0.0125, 0.0372, -0.0731, -0.0115, 0.1190, 0.1158, -0.0335, 0.0572, 0.0916, 0.0135, -0.4652, -0.0438])" CHEMBL2104793 PYROVALERONE HYDROCHLORIDE CCCC(C(=O)c1ccc(C)cc1)N1CCCC1.Cl "tensor([-0.2134, -0.1088, -0.1311, 0.2998, -0.2586, -0.0850, -0.1906, 0.4851, 0.0200, 0.1429, -0.4772, 0.1734, 0.7947, 0.2790, -0.4764, 0.0387, -0.3144, 0.3734, -0.2023, -0.4608, -0.2549, 0.8615, -0.0430, 0.1293, 0.1485, -0.5915, -0.2392, 0.8242, 0.3008, 0.1146, -4.1316, 0.3377])" CHEMBL2104810 TECHNETIUM TC 99M TEBOROXIME C1CCC(C(C1)N=O)N=O "tensor([-3.1487e-01, 5.1278e-03, 3.9118e-02, 7.2516e-01, -2.3389e-01, -2.5381e-01, -2.5786e-01, 5.5341e-01, 4.3123e-01, -2.1394e-01, -5.4070e-01, 2.9449e-01, 8.3242e-01, 2.9381e-01, -6.7621e-01, -3.5938e-01, -8.1085e-01, 8.2047e-01, -1.4690e-01, -5.4274e-01, -8.0057e-01, 1.0406e+00, -2.1039e-01, 1.0978e-01, 5.8199e-01, -1.0468e+00, -9.0741e-01, 9.2279e-01, 4.7005e-01, -2.6005e-01, -5.3702e+00, 6.1851e-02])" CHEMBL2104973 LEVOMEPROMAZINE HYDROCHLORIDE COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2.Cl "tensor([ 2.3650e-03, 1.2962e-01, 2.7532e-01, 1.2233e-01, 2.0900e-01, -2.6536e-02, -3.1425e-02, 4.4565e-01, 9.7360e-02, 2.0821e-01, -5.0296e-01, -8.6113e-03, 5.8644e-01, 2.8471e-01, -3.5754e-01, -2.8975e-01, -3.2001e-01, 3.2354e-01, 8.8049e-02, -4.2586e-01, -5.8749e-01, 7.1217e-01, -1.8964e-01, 1.6996e-02, -6.6188e-02, -4.5587e-01, 7.5477e-02, 6.3222e-01, 2.1722e-01, -7.6995e-01, -3.0552e+00, 5.8096e-02])" CHEMBL2104987 TEDUGLUTIDE CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC "tensor([ 0.0470, 0.0509, 0.1362, 0.0794, 0.0172, -0.0732, -0.0197, 0.1436, 0.0777, 0.0162, -0.0929, 0.0199, 0.0171, -0.0276, -0.0618, 0.0138, -0.1109, -0.0542, -0.0549, -0.0115, -0.0137, -0.0197, 0.0310, -0.0416, 0.0791, 0.0308, -0.1072, 0.0255, -0.0189, 0.0579, -0.1160, -0.0720])" CHEMBL2104993 VORTIOXETINE Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1 "tensor([-0.1319, 0.1132, 0.9599, 0.3392, 0.1469, -0.2477, 0.2686, 0.3463, 0.3517, 0.3604, -0.4873, 0.0059, 0.8651, 0.3520, -0.4047, -0.1692, -0.5125, 0.3705, -0.1089, -0.4928, 0.0705, 0.7384, -0.3533, -0.1209, -0.0253, -0.5895, -0.2712, 0.4644, 0.4566, -0.2544, -3.5249, 0.2235])" CHEMBL2105002 ISOAMINILE CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C "tensor([-0.1001, 0.0450, 0.0460, 0.4276, -0.0946, -0.0560, -0.5471, 0.5570, 0.2827, 0.1157, -0.6508, -0.0155, 0.9712, 0.2858, -0.3085, -0.0543, -0.3313, 0.3141, -0.1370, -0.3284, -0.3749, 0.7473, -0.1520, 0.0241, 0.1267, -0.6673, -0.4652, 0.7568, 0.3659, -0.1114, -4.1860, 0.2443])" CHEMBL2105008 HYALURONATE SODIUM CC(=O)N[C@@H]1C[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](O)[C@H](O)[C@H]1O.[Na+] "tensor([-4.9610e-02, -4.2723e-02, 4.0304e-03, 4.5168e-01, 1.4532e-01, -1.4706e-01, -1.6293e-01, 1.5395e-01, -9.3063e-02, 2.2992e-01, -2.6828e-01, -1.4605e-03, 4.9014e-01, 1.7684e-01, -3.2272e-01, -7.7163e-02, -3.1458e-01, 8.2250e-02, 5.1096e-02, -4.0203e-01, -4.5137e-01, 5.7721e-01, 3.6001e-02, -8.9874e-02, -1.5510e-02, -5.3234e-01, -2.5516e-01, 5.6488e-01, 4.7640e-01, -2.7719e-01, -2.6394e+00, 1.4042e-02])" CHEMBL2105131 MEFRUSIDE CN(CC1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 "tensor([-0.1784, -0.0800, 0.1513, 0.4004, 0.1255, -0.0739, -0.1319, 0.4559, 0.1890, 0.1765, -0.4683, -0.1645, 0.7089, 0.2361, -0.3782, -0.2651, -0.4185, 0.3543, -0.0377, -0.3576, -0.4550, 0.5662, -0.1697, -0.0575, -0.0680, -0.3342, -0.0231, 0.7067, 0.1198, -0.5778, -3.2045, 0.0432])" CHEMBL2105224 PHOLCODINE CN1CC[C@]23c4c5ccc(OCCN6CCOCC6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5 "tensor([-0.1929, 0.0147, -0.1113, 0.3942, 0.1497, 0.0336, -0.2512, 0.3521, 0.0836, 0.2032, -0.1282, -0.2203, 0.4395, 0.1485, -0.2945, -0.1591, -0.2151, 0.3137, 0.0093, -0.4754, -0.2283, 0.4944, -0.2113, 0.0575, 0.1244, -0.4304, -0.2131, 0.4265, 0.1022, -0.1100, -2.5347, 0.0896])" CHEMBL2105233 PROXIBARBAL C=CCC1(CC(C)O)C(=O)NC(=O)NC1=O "tensor([-2.6367e-01, 1.2919e-01, 4.1000e-02, 4.1798e-01, -6.2371e-02, -1.9316e-02, -2.0860e-01, 4.2977e-01, 4.0667e-01, -6.7692e-02, -5.1281e-01, 2.1993e-01, 4.6322e-01, 2.7801e-01, -3.6159e-01, -1.9439e-01, -4.1253e-01, 4.1523e-01, -1.5458e-01, -2.6589e-01, -4.9866e-01, 5.0151e-01, -1.7109e-01, 2.0584e-02, 3.4328e-01, -4.8686e-01, -4.3930e-01, 6.5439e-01, 2.1541e-01, -1.5853e-01, -2.7583e+00, 2.4203e-03])" CHEMBL2105345 PROPANIDID CCCOC(=O)Cc1ccc(OCC(=O)N(CC)CC)c(OC)c1 "tensor([-0.2791, 0.0867, 0.3661, 0.5546, -0.0990, -0.0557, -0.0133, 0.2607, 0.1695, 0.3963, -0.2115, -0.0227, 0.7115, 0.3139, -0.3056, -0.0718, -0.3673, 0.2253, -0.1333, -0.2697, 0.1725, 0.6196, -0.1644, 0.1123, 0.0906, -0.4068, -0.2674, 0.6486, 0.1896, 0.1004, -3.2275, 0.1815])" CHEMBL2105395 OSPEMIFENE OCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 "tensor([ 0.1610, -0.2037, 0.0746, -0.1740, 0.1714, 0.0293, 0.1058, 0.1305, -0.0481, -0.2069, -0.2246, 0.0416, 0.2079, 0.0082, -0.0729, 0.0265, 0.1088, 0.0077, 0.0815, 0.0209, -0.2224, 0.0959, -0.0405, -0.0325, -0.1672, -0.0122, 0.1516, -0.0794, -0.1004, -0.1899, -0.4607, 0.0632])" CHEMBL2105420 TAUROLIDINE O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1 "tensor([-0.0282, -0.0145, -0.2761, 0.4624, 0.0042, 0.1330, 0.0433, -0.0754, -0.1482, 0.2355, 0.6979, -0.1088, 0.0200, -0.0775, 0.0323, 0.1239, 0.0851, 0.0736, 0.4472, -0.2695, -0.0229, 0.1319, -0.1420, 0.0310, 0.2303, 0.4577, -0.0307, -0.0664, -0.3326, -0.1176, -0.0203, -0.1215])" CHEMBL2105458 THENALIDINE CN1CCC(N(Cc2cccs2)c2ccccc2)CC1 "tensor([-0.1430, 0.0946, 0.5954, 0.3684, 0.0395, -0.1049, 0.1783, 0.5044, 0.2662, 0.2223, -0.3983, 0.0281, 0.7679, 0.2650, -0.3113, -0.2500, -0.5447, 0.3815, -0.0685, -0.3887, -0.3536, 0.9722, -0.4410, 0.0541, -0.1612, -0.6675, -0.2606, 0.3386, 0.4159, -0.2618, -3.7371, 0.0619])" CHEMBL2105487 SULFUR, PRECIPITATED [S] "tensor([-0.1717, 0.2113, -0.2053, 0.0720, 0.5490, 0.1281, 0.0993, 0.1867, -0.1926, 0.2962, -0.2785, 0.3712, -0.4116, 0.3280, -0.0544, 0.0523, 0.0560, -0.0653, -0.1139, -0.0853, 0.0724, -0.0023, -0.5014, 0.3695, 0.3906, 0.4874, 0.3123, 0.3004, 0.4380, 0.0475, -0.4884, 0.1935])" CHEMBL2105527 TETRAZEPAM CN1C(=O)CN=C(C2=CCCCC2)c2cc(Cl)ccc21 "tensor([-3.2118e-01, 2.7392e-02, 7.2064e-02, 2.7078e-01, 2.4317e-01, -1.8564e-02, -5.4614e-01, 4.7369e-01, 1.2647e-01, 5.4695e-02, -6.7393e-01, -1.4319e-01, 7.3776e-01, 1.7560e-01, -2.9343e-01, -7.0730e-02, -5.9036e-01, 4.0342e-01, -2.3840e-01, -4.5488e-01, -3.6985e-01, 8.7374e-01, -3.5150e-01, 8.7325e-02, 2.9666e-01, -4.0066e-01, -2.8359e-01, 5.3673e-01, -1.1609e-03, -1.3213e-01, -3.7412e+00, 1.4223e-01])" CHEMBL2105581 VERALIPRIDE C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC "tensor([-0.1887, -0.0724, 0.0472, 0.0882, 0.1302, 0.0221, -0.2163, 0.1784, 0.1777, 0.0283, -0.1787, 0.0698, 0.2806, 0.2078, -0.4153, -0.1501, -0.2135, 0.3329, -0.0952, -0.4065, -0.2066, 0.2504, -0.0764, -0.0217, 0.4738, -0.3226, -0.2411, 0.4559, 0.0963, -0.0668, -1.6383, 0.0168])" CHEMBL2105611 TACALCITOL C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)C(C)C)C[C@@H](O)C[C@@H]1O "tensor([-0.0161, 0.2073, 0.0524, 0.3165, 0.0216, -0.0541, -0.2148, 0.1615, 0.2290, -0.0434, -0.2359, -0.0239, 0.1715, 0.0229, -0.1357, 0.0914, -0.1865, 0.2970, -0.0659, -0.3257, -0.2048, 0.2538, -0.1108, 0.0547, 0.0192, -0.2561, -0.2695, 0.1844, 0.1044, -0.1115, -1.3466, 0.3809])" CHEMBL2105612 PROPICILLIN CCC(Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 "tensor([-0.0118, -0.1104, 0.0925, 0.0487, -0.1362, -0.1363, 0.0123, 0.4813, 0.0578, 0.3051, -0.3718, 0.3265, 0.5185, 0.3942, -0.3197, -0.0834, -0.1761, 0.1729, -0.0290, -0.3790, -0.4643, 0.4190, -0.1375, 0.1805, 0.0387, -0.3226, 0.0585, 0.7569, 0.5266, -0.3511, -2.9845, 0.1959])" CHEMBL2105613 DIVALPROEX SODIUM CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)[O-].[Na+] "tensor([-0.1154, -0.0238, -0.2111, 0.3710, -0.3444, -0.0212, -0.1764, 0.3984, 0.0200, 0.3984, -0.3379, 0.2871, 0.5684, 0.2124, -0.5701, 0.2298, -0.0920, 0.2891, -0.0904, -0.4799, -0.1791, 0.6180, 0.0783, 0.3007, -0.0495, -0.4038, -0.1914, 0.6584, 0.3338, 0.0962, -3.9222, 0.1920])" CHEMBL2105614 TERPIN HYDRATE CC1(O)CCC(C(C)(C)O)CC1.O "tensor([-0.3022, 0.0978, -0.0560, 0.7482, 0.0102, -0.0715, -0.6033, 0.7217, 0.4885, 0.3958, -0.8387, 0.0299, 1.0077, 0.3053, -0.5754, -0.1313, -0.6175, 0.4938, -0.2508, -0.7702, -0.6792, 0.9927, -0.4381, -0.0438, 0.2147, -0.7449, -0.5651, 1.0234, 0.4160, -0.1473, -5.8733, 0.2205])" CHEMBL2105618 ALLYLESTRENOL C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCCC4[C@H]3CC[C@@]21C "tensor([-3.1631e-01, 3.1157e-02, 1.3445e-01, 3.7769e-01, -1.6763e-03, 3.0026e-02, -1.0795e-01, 3.5806e-01, 2.4822e-01, -6.6527e-02, -2.5692e-01, 1.9074e-02, 2.6929e-01, -5.1760e-02, -2.4281e-01, -2.1006e-02, -1.0977e-01, 2.2324e-01, -1.2341e-01, -3.8032e-01, -4.1221e-01, 3.6216e-01, 1.6862e-01, -2.1009e-02, 2.0803e-01, -5.1660e-01, -4.5660e-01, 2.5694e-01, 1.6788e-01, -1.2667e-01, -1.9327e+00, 1.4357e-01])" CHEMBL2105637 DELAFLOXACIN Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F "tensor([-0.1349, 0.0887, -0.2058, 0.1557, 0.2788, 0.0454, -0.0457, 0.1568, 0.2211, -0.1207, -0.3418, 0.0337, 0.1506, 0.1304, -0.1918, -0.1385, -0.0437, 0.2444, 0.0296, -0.1529, -0.1189, 0.1935, -0.1520, 0.0248, -0.0120, -0.0998, 0.1278, 0.1884, 0.1588, 0.0981, -1.3710, 0.2555])" CHEMBL2105638 DELAFLOXACIN MEGLUMINE CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F "tensor([-0.2086, 0.1567, -0.1670, 0.1368, 0.1571, -0.0737, -0.0970, 0.2402, 0.0756, -0.0092, -0.3009, -0.0373, 0.2720, 0.0827, -0.2248, -0.1019, -0.0745, 0.2156, -0.0967, -0.2401, -0.1993, 0.3558, -0.1235, 0.0667, 0.0304, -0.2460, -0.1442, 0.2974, 0.2433, 0.0306, -1.6429, 0.1035])" CHEMBL2105662 LOMITAPIDE MESYLATE CS(=O)(=O)O.O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1 "tensor([-1.0865e-01, -7.7760e-02, -5.4147e-02, 8.8202e-02, 5.3386e-02, 8.1167e-02, -1.8902e-01, 1.5425e-01, 1.0104e-01, -7.1185e-02, -2.2159e-01, -1.1264e-01, 2.8643e-01, 1.4463e-01, -7.3831e-02, -1.2108e-02, 5.0489e-02, 8.5729e-02, -7.0806e-04, -1.3257e-01, -1.6034e-01, 3.2467e-01, -1.2937e-01, 1.9212e-03, 4.7557e-03, -2.4829e-01, -1.1028e-01, 1.9578e-01, 8.2180e-02, -3.1706e-02, -1.2770e+00, -1.2530e-02])" CHEMBL2105669 TEDIZOLID PHOSPHATE Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3F)cn2)n1 "tensor([-0.2598, -0.0226, -0.0060, 0.0948, -0.0139, -0.0564, -0.2929, 0.2894, 0.0988, -0.0615, -0.2959, -0.0651, 0.5185, 0.1538, -0.2859, -0.1521, -0.3379, 0.2484, -0.2056, -0.2399, -0.1923, 0.6477, -0.1130, -0.0585, 0.2232, -0.2615, -0.1353, 0.5045, 0.1300, -0.0945, -2.3278, 0.1243])" CHEMBL2105675 TAFAMIDIS MEGLUMINE CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 "tensor([-0.2659, -0.0322, 0.0185, -0.1006, 0.1010, -0.0754, -0.2026, 0.2460, -0.0992, -0.1037, -0.3764, -0.0748, 0.4490, 0.0306, -0.2769, -0.0678, -0.2405, 0.2345, -0.2781, -0.2414, -0.3106, 0.6699, -0.0422, 0.0204, 0.0704, -0.3883, -0.2793, 0.3856, 0.1901, 0.0474, -2.1712, 0.1685])" CHEMBL2105680 RIFAMYCIN SODIUM CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.[Na+] "tensor([ 0.0547, 0.0290, -0.0669, 0.0681, 0.3164, -0.0279, -0.0191, 0.0657, 0.0633, 0.0200, -0.3596, -0.1363, 0.2424, 0.1314, -0.1832, 0.0579, -0.2192, 0.2061, 0.0179, -0.1578, -0.1476, 0.3488, -0.0373, -0.0224, -0.0964, -0.1844, -0.0320, 0.1802, 0.0296, -0.2282, -1.2869, -0.0360])" CHEMBL2105682 EDOXABAN TOSYLATE CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1.Cc1ccc(S(=O)(=O)O)cc1 "tensor([-0.0915, 0.0567, 0.5481, 0.2358, 0.0586, -0.0276, 0.2024, 0.1483, 0.0428, 0.1638, -0.2851, -0.0045, 0.2452, 0.0462, -0.2594, 0.0096, -0.2689, 0.1936, -0.0154, -0.1957, 0.1235, 0.3767, -0.2884, -0.0028, -0.0986, -0.0929, -0.0721, 0.0305, 0.2623, 0.1303, -1.5327, 0.1546])" CHEMBL2105689 LULICONAZOLE N#C/C(=C1/SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1 "tensor([-0.1236, 0.1757, 0.1413, 0.0237, -0.0101, -0.0360, 0.1619, 0.0306, -0.0661, 0.0837, -0.1059, -0.0187, 0.0475, 0.0780, -0.0057, 0.1028, 0.0293, -0.0095, -0.0261, -0.0391, 0.1477, 0.0284, -0.1936, -0.0197, 0.0027, 0.3122, 0.2191, -0.0818, 0.1129, 0.1484, 0.0781, 0.1846])" CHEMBL2105695 TELOTRISTAT ETHYL CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1 "tensor([-0.0914, -0.0514, 0.4109, 0.1503, -0.0305, 0.0027, 0.0082, 0.1387, 0.0533, 0.2205, -0.4611, 0.0636, 0.3361, 0.2185, -0.1726, 0.0340, -0.1570, 0.1981, -0.0659, -0.1284, 0.0490, 0.4860, -0.1498, -0.0047, 0.1477, -0.3632, -0.0282, 0.3318, 0.2090, 0.3094, -1.8685, 0.2042])" CHEMBL2105700 BEDAQUILINE FUMARATE COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12.O=C(O)/C=C/C(=O)O "tensor([ 0.0672, 0.0482, 0.1456, 0.1540, 0.0653, -0.0218, -0.0220, 0.2640, 0.0515, 0.0334, -0.4292, 0.1480, 0.3034, 0.1317, -0.0814, -0.0654, -0.3063, 0.1160, -0.1749, -0.0205, -0.3522, 0.4723, -0.2406, -0.0130, -0.0040, -0.2153, -0.0201, 0.2705, 0.2557, -0.0597, -1.5211, 0.0620])" CHEMBL2105704 LENVATINIB MESYLATE COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O.CS(=O)(=O)O "tensor([-0.1464, -0.0104, 0.2370, 0.0249, 0.3043, 0.1060, -0.1130, 0.3136, -0.0284, 0.1230, -0.4200, -0.1112, 0.3314, 0.1037, -0.3010, -0.0549, -0.2516, 0.3285, 0.0032, -0.2659, -0.4325, 0.5257, -0.1716, -0.0891, -0.0033, -0.1522, 0.2126, 0.3685, 0.2039, -0.5465, -2.0420, -0.0161])" CHEMBL2105708 PONATINIB HYDROCHLORIDE Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cl "tensor([-0.1968, 0.0798, 0.4358, 0.4458, 0.1667, -0.1661, -0.0453, 0.2547, -0.0134, 0.1707, -0.3702, 0.1390, 0.4241, -0.0340, -0.2576, -0.0275, -0.3844, 0.2623, 0.0167, -0.1545, 0.0445, 0.5287, -0.2150, 0.0354, 0.2002, -0.2097, -0.1800, 0.2022, 0.0974, -0.0304, -1.7286, 0.1292])" CHEMBL2105712 AFATINIB DIMALEATE CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O "tensor([ 0.0174, -0.0376, 0.0275, 0.0939, 0.1549, -0.0521, -0.1043, 0.3030, 0.0357, 0.1725, -0.3539, 0.0851, 0.1719, 0.1056, -0.1919, -0.0767, -0.2367, 0.2217, 0.0416, -0.1830, -0.3130, 0.3815, -0.1845, -0.0389, 0.0825, -0.1408, 0.1035, 0.3638, 0.1533, -0.1465, -1.3739, 0.0568])" CHEMBL2105717 CABOZANTINIB COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC "tensor([ 0.0179, -0.0776, 0.4225, -0.0817, 0.2809, -0.0030, -0.0420, 0.3040, -0.0479, 0.1204, -0.5847, 0.0052, 0.4166, 0.1195, -0.2009, -0.0280, -0.2284, 0.2638, -0.0520, -0.1712, -0.4511, 0.4449, -0.1821, -0.1420, -0.0175, -0.2815, 0.2694, 0.6123, 0.1689, -0.5897, -1.8897, 0.1512])" CHEMBL2105719 DACOMITINIB COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1.O "tensor([ 0.0321, 0.0219, 0.1937, 0.0460, 0.2535, 0.0047, -0.1100, 0.3230, 0.0236, 0.1892, -0.4254, -0.0428, 0.3470, 0.0788, -0.1732, -0.0050, -0.2906, 0.2682, -0.0508, -0.3353, -0.4558, 0.4700, -0.1539, -0.0211, 0.0248, -0.3440, -0.0331, 0.4558, 0.1474, -0.4017, -2.1186, 0.1088])" CHEMBL2105720 LESINURAD O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12 "tensor([ 5.9678e-02, 6.8449e-02, 2.4545e-02, -2.3483e-01, 1.0064e-01, -1.9306e-02, 4.7659e-02, -3.3822e-02, -6.5032e-02, 6.1711e-02, -1.0760e-01, 2.9082e-04, 5.9157e-02, 4.0031e-02, 1.2835e-02, 4.2920e-02, -1.4663e-02, -3.6472e-02, -9.5276e-02, 1.7756e-01, -5.8724e-02, 2.0502e-01, -1.0390e-02, -2.9958e-02, 5.5642e-02, 3.2516e-01, 9.5182e-02, -1.0814e-02, -2.2545e-01, -3.0126e-01, 6.5700e-02, -6.9538e-02])" CHEMBL2105722 NOMEGESTROL CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C "tensor([-0.1652, 0.1313, 0.0206, 0.4811, 0.1458, -0.2105, -0.2597, 0.2841, 0.1417, 0.0333, -0.5102, -0.0830, 0.5382, 0.1575, -0.2948, -0.0522, -0.2694, 0.3096, -0.2851, -0.3748, -0.4311, 0.7413, -0.0404, 0.1229, 0.0683, -0.3241, -0.3227, 0.4643, 0.2600, -0.0430, -3.0247, 0.2530])" CHEMBL2105729 DABRAFENIB MESYLATE CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1.CS(=O)(=O)O "tensor([-9.1215e-02, 3.6017e-03, -3.5499e-02, -3.9723e-03, 1.8573e-01, 9.8513e-02, -1.3533e-01, 2.3868e-01, 1.1133e-01, 2.7153e-02, -3.9170e-01, -1.6558e-01, 4.4878e-01, 2.2202e-01, -2.9083e-01, -9.9604e-02, -1.6663e-01, 1.8630e-01, 9.7661e-02, -1.4195e-01, -2.3810e-01, 3.7352e-01, -1.4975e-01, 4.5059e-03, -5.3385e-02, -8.2202e-02, -1.8989e-02, 2.2251e-01, 1.9095e-01, -2.4874e-01, -1.7992e+00, -8.5104e-04])" CHEMBL2105732 LEVOMILNACIPRAN HYDROCHLORIDE CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN.Cl "tensor([ 0.1497, 0.3636, -0.0494, 0.3338, -0.1024, -0.1804, -0.3964, 0.3793, 0.0713, 0.0937, -0.2575, 0.0060, 0.8804, 0.2621, -0.3280, 0.1190, -0.3418, 0.2391, -0.2226, -0.3796, -0.3101, 0.8626, 0.1193, 0.2751, 0.2176, -0.4980, -0.5014, 0.5958, 0.1854, -0.2605, -4.1805, 0.1214])" CHEMBL2105737 SONIDEGIB Cc1c(C(=O)Nc2ccc(N3C[C@H](C)O[C@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1 "tensor([-1.8631e-01, -1.6257e-02, 5.1658e-01, 2.3160e-01, 8.2145e-02, -8.7620e-02, 4.2813e-02, 2.4187e-01, 1.1666e-01, 2.1893e-01, -3.7620e-01, -3.9814e-04, 4.6186e-01, 1.0434e-01, -2.5914e-01, -3.9594e-02, -3.2649e-01, 2.1569e-01, -6.1772e-02, -1.5018e-01, 7.1659e-02, 6.3174e-01, -2.6806e-01, -1.2622e-01, 8.4647e-02, -3.9434e-01, -1.4381e-01, 2.7180e-01, 3.0136e-01, -1.8211e-02, -2.0288e+00, 1.5935e-01])" CHEMBL2105740 SITAXENTAN SODIUM Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)[N-]c1onc(C)c1Cl)OCO2.[Na+] "tensor([ 0.0504, 0.1993, 0.5280, 0.3647, -0.0234, -0.1588, 0.1250, 0.3308, 0.2312, 0.1600, -0.5315, -0.0390, 0.6290, 0.1725, -0.2488, -0.1105, -0.4270, 0.2483, -0.0730, -0.2117, -0.0412, 0.4699, -0.2121, -0.1259, -0.0175, -0.4075, -0.1999, 0.2826, 0.4201, 0.0692, -2.3756, 0.2414])" CHEMBL2105741 TRAMETINIB DIMETHYL SULFOXIDE CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1.C[S+](C)[O-] "tensor([-0.0598, 0.0647, 0.1839, 0.1250, 0.2747, -0.0721, -0.3808, 0.3018, 0.1300, 0.1042, -0.4378, -0.0877, 0.2467, 0.1209, -0.3170, 0.0646, -0.2200, 0.1908, 0.0172, -0.2891, -0.3310, 0.3754, -0.1596, -0.0283, 0.0782, 0.0308, 0.0470, 0.3029, 0.1499, -0.1586, -1.7109, -0.1097])" CHEMBL2105743 OLODATEROL HYDROCHLORIDE COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1.Cl "tensor([-3.0556e-01, 3.0982e-02, 1.3957e-01, 3.7830e-01, 1.0779e-01, -6.3977e-02, -1.5104e-01, 3.3093e-01, 1.9709e-01, 1.4139e-01, -4.9332e-01, -2.4779e-03, 4.9265e-01, 2.4596e-01, -2.5987e-01, -2.6567e-01, -3.5976e-01, 2.4154e-01, -1.5320e-01, -3.1210e-01, -2.9797e-01, 5.3529e-01, -1.6055e-01, -1.1581e-01, 1.1869e-01, -3.1363e-01, -4.2148e-02, 4.8823e-01, 1.6289e-01, 1.7273e-01, -2.4942e+00, 5.6573e-02])" CHEMBL2105745 GLYCEROL PHENYLBUTYRATE O=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1 "tensor([-2.3065e-02, 9.0691e-02, 6.3781e-01, 1.1703e-01, -7.4352e-02, -2.0336e-02, 5.3157e-01, -8.3397e-02, 2.0308e-01, 1.7079e-01, 3.4403e-02, -2.0117e-02, 6.3717e-02, 5.9697e-02, 9.9712e-02, 7.1220e-02, -2.2809e-01, -7.5670e-02, -9.7403e-02, 1.0644e-01, 3.6366e-01, 2.0676e-01, -2.5629e-01, 5.7160e-03, -3.2984e-03, -4.0735e-04, -1.9896e-01, -4.5908e-01, -1.3262e-02, 3.2091e-01, 7.5152e-02, -6.6137e-02])" CHEMBL2105748 PRUCALOPRIDE SUCCINATE COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1.O=C(O)CCC(=O)O "tensor([-0.1712, -0.0113, -0.1779, 0.3587, 0.1052, 0.0233, -0.2029, 0.2848, 0.1435, 0.0870, -0.1480, -0.1377, 0.3710, 0.1599, -0.2713, -0.0995, -0.3630, 0.2958, -0.0536, -0.3767, -0.2079, 0.5457, -0.1229, 0.0221, 0.2198, -0.2709, -0.2204, 0.4001, 0.0283, -0.0896, -2.1962, -0.0023])" CHEMBL2105755 NALDEMEDINE CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1 "tensor([ 1.0579e-01, 3.7430e-03, 1.0190e-03, 1.3620e-01, 9.6297e-02, 7.5516e-03, -1.6940e-01, 3.0144e-01, 1.2293e-02, 1.2792e-01, -3.3803e-01, 8.1375e-03, 3.6732e-01, 4.3615e-02, -1.2757e-01, 2.2087e-02, -2.3750e-01, 1.2760e-01, 1.0797e-02, -7.7327e-02, -3.1500e-01, 4.1099e-01, -1.2891e-01, 9.1700e-03, 6.1405e-02, -2.8173e-01, -1.6340e-01, 2.8063e-01, 1.5928e-01, -2.0966e-01, -1.6879e+00, 7.9460e-02])" CHEMBL2105758 AVATROMBOPAG MALEATE O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1.O=C(O)/C=C\C(=O)O "tensor([ 0.0382, -0.0268, -0.1349, 0.0384, 0.1221, -0.0531, 0.0530, 0.0370, -0.0485, 0.1460, -0.0801, 0.0383, -0.0653, 0.0258, 0.0030, 0.0240, -0.1228, 0.0929, 0.0098, -0.0337, -0.0672, 0.0112, -0.0991, 0.0401, 0.0689, 0.2543, 0.0426, 0.0409, -0.0905, -0.0467, 0.1110, 0.0193])" CHEMBL2105759 BARICITINIB CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1 "tensor([ 0.1212, 0.1026, -0.0847, 0.4706, -0.2265, -0.0284, -0.3098, 0.3994, 0.0717, 0.1852, -0.4784, 0.1065, 0.5839, 0.1418, -0.2139, 0.0976, -0.1709, 0.1918, 0.1212, -0.1509, -0.4018, 0.4977, -0.0357, 0.1142, 0.0282, -0.3777, -0.2783, 0.6369, 0.1810, 0.1941, -2.9745, 0.1922])" CHEMBL2105760 BREXPIPRAZOLE O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1 "tensor([ 0.0942, -0.0615, 0.2071, -0.0715, 0.0280, 0.0778, 0.1817, -0.0734, -0.0810, 0.1441, -0.0014, -0.0324, -0.0288, -0.0610, -0.0056, 0.1018, -0.0215, 0.0158, 0.0873, -0.0156, -0.1234, 0.0958, -0.0631, -0.0714, 0.0017, 0.1029, 0.1136, -0.0398, -0.0513, -0.0763, 0.0677, 0.0371])" CHEMBL2105765 LIPEGFILGRASTIM COCCOC(=O)NCC(=O)N[C@@H]1[C@@H](O)C[C@](OC[C@H]2O[C@H](O[C@H](C)[C@H](N)C(=O)O)[C@H](NC(C)=O)[C@@H](O)[C@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO "tensor([-0.3462, 0.1113, -0.0388, 0.3019, 0.0625, -0.0427, -0.1691, 0.2895, 0.0066, 0.1484, -0.1316, -0.0990, 0.2141, -0.0043, -0.2670, 0.0090, -0.1331, -0.0016, 0.0323, -0.3259, -0.2377, 0.1965, -0.0883, 0.0418, 0.0629, -0.1642, -0.1179, 0.3173, 0.1940, -0.0770, -1.3496, -0.1156])" CHEMBL2105774 PREDNISOLONE STEAGLATE CCCCCCCCCCCCCCCCCC(=O)OCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C "tensor([-0.1480, -0.1888, -0.0783, 0.3874, -0.1493, 0.0212, 0.0140, 0.1250, 0.0508, 0.0766, -0.1359, -0.2033, 0.1745, 0.0424, -0.1745, 0.0828, -0.0449, 0.0716, -0.0980, -0.2711, -0.1376, 0.1603, 0.1112, 0.1387, -0.0436, -0.2451, -0.3755, 0.3127, 0.0733, -0.0579, -1.5046, 0.1724])" CHEMBL2105842 CORTIVAZOL CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C "tensor([-0.0234, 0.0107, 0.0823, 0.2127, 0.1620, -0.1598, -0.1283, 0.2223, 0.0358, 0.0336, -0.3541, -0.0072, 0.4002, 0.1336, -0.1631, -0.0719, -0.1150, 0.1258, -0.1164, -0.1060, -0.3375, 0.4284, -0.1210, 0.0807, -0.0837, -0.2009, -0.1605, 0.3557, 0.2363, -0.1340, -1.7849, 0.1855])" CHEMBL2105891 PHYSOSTIGMINE SULFATE CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=S(=O)(O)O "tensor([-0.1326, 0.0993, 0.0251, 0.0692, 0.0672, 0.1660, -0.0707, 0.2291, -0.0723, 0.1346, -0.1706, 0.0288, 0.2640, -0.0839, -0.2666, 0.0906, -0.3107, 0.1815, 0.0059, -0.0157, -0.0983, 0.2681, 0.1320, 0.0667, -0.0109, 0.1311, 0.1167, 0.2287, -0.0341, -0.5118, -1.7822, 0.0598])" CHEMBL2105897 BARIUM SULFATE O=S(=O)([O-])[O-].[Ba+2] "tensor([ 1.8357e-01, -2.4754e-02, -1.6805e-01, -1.2678e-01, -2.4072e-01, -9.1936e-02, -1.6366e-02, -6.4667e-01, -9.1418e-04, 1.0254e-01, 5.6926e-02, 1.0611e-01, 4.7535e-01, 1.7136e-01, 2.1282e-01, 1.6218e-01, 2.0883e-01, -1.0445e-01, -2.6930e-01, -1.4757e-02, -9.0507e-02, 2.6240e-01, -2.6872e-01, 1.8979e-01, -8.6968e-02, 1.1459e+00, 3.9050e-01, -6.8722e-01, 9.6937e-03, -2.4462e-01, -2.0178e-01, 4.1742e-02])" CHEMBL2105904 BARBITAL SODIUM CCC1(CC)C(=O)[N-]C(=O)NC1=O.[Na+] "tensor([-0.1493, 0.1416, 0.1631, 0.6068, -0.2841, -0.2689, -0.6571, 0.6222, 0.1627, 0.2388, -0.6641, 0.1308, 1.2163, 0.3667, -0.4795, 0.0585, -0.3615, 0.2802, -0.1944, -0.4428, -0.3164, 0.9398, -0.0951, 0.2778, 0.0066, -0.5611, -0.3862, 1.1481, 0.3508, -0.1213, -5.6462, 0.3302])" CHEMBL2105941 AMOBARBITAL SODIUM CCC1(CCC(C)C)C(=O)N=C([O-])NC1=O.[Na+] "tensor([-0.2592, 0.1558, -0.0137, 0.5663, -0.3004, -0.0888, -0.3992, 0.5030, 0.1899, 0.2445, -0.6588, 0.0631, 0.8274, 0.3511, -0.4041, 0.0298, -0.3544, 0.2555, -0.2032, -0.4122, -0.2037, 0.7549, -0.0893, 0.2427, 0.1128, -0.4877, -0.3892, 0.9935, 0.1908, -0.1781, -4.6449, 0.2713])" CHEMBL2105950 AMOXICILLIN SODIUM CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] "tensor([-0.1959, -0.0647, 0.2217, 0.2858, 0.1132, -0.0662, -0.0978, 0.2922, 0.1388, 0.2716, -0.5882, -0.0077, 0.6854, 0.1007, -0.2671, -0.0415, -0.3825, 0.1888, -0.1841, -0.2599, -0.2471, 0.4573, -0.1924, -0.0758, 0.0409, -0.4809, -0.1410, 0.6310, 0.4035, -0.1065, -2.7762, 0.2288])" CHEMBL2105970 AMMONIUM BENZOATE N.O=C(O)c1ccccc1 "tensor([-0.1384, 0.1315, 0.1445, 0.5472, 0.1767, -0.1161, -0.5882, 0.7823, 0.9454, -0.7733, -0.7753, -0.1591, 1.1470, 0.3792, -0.9109, -0.0437, -0.8844, 0.8490, -0.2326, -0.7751, -1.0604, 1.0932, -0.4213, 0.3590, 0.0493, -1.0496, -0.4875, 0.9704, 0.0490, -0.1500, -7.1023, 0.5132])" CHEMBL2105972 AMBUTONIUM BROMIDE CC[N+](C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1.[Br-] "tensor([ 0.0618, 0.0818, 0.0637, 0.3211, -0.0686, -0.0831, -0.4792, 0.4043, -0.0393, 0.2423, -0.5653, 0.1886, 0.6449, 0.2828, -0.2441, 0.1589, -0.0184, 0.2729, 0.1348, -0.3323, -0.2148, 0.5696, -0.0053, 0.1252, 0.1261, -0.5263, -0.2276, 0.6045, 0.1403, 0.0088, -3.2264, 0.1855])" CHEMBL2105980 CHLORPHENOXAMINE HYDROCHLORIDE CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1.Cl "tensor([-0.1737, 0.0475, -0.0446, 0.3385, 0.1414, -0.0483, -0.4926, 0.4678, 0.2058, 0.0843, -0.5598, -0.0730, 0.6117, 0.2588, -0.2846, -0.0870, -0.4017, 0.3956, -0.0801, -0.3545, -0.3820, 0.7925, -0.4411, 0.1058, 0.1860, -0.3623, -0.1952, 0.4701, 0.1939, -0.0856, -3.4018, 0.0696])" CHEMBL2105996 CARBENICILLIN PHENYL SODIUM CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] "tensor([-1.6840e-03, -4.9176e-02, 2.0683e-01, 1.1962e-01, 8.3448e-02, -7.5510e-02, 6.7104e-02, 2.9660e-01, 1.3546e-01, 2.1209e-01, -5.3222e-01, 6.3111e-02, 5.3974e-01, 2.1380e-01, -2.1069e-01, -7.4790e-02, -2.4724e-01, 1.1455e-01, -2.6449e-02, -1.1650e-01, -3.0526e-01, 3.6040e-01, -2.2872e-01, 1.3527e-02, -1.1390e-01, -3.8565e-01, -7.3454e-02, 5.1094e-01, 4.1740e-01, -3.6070e-01, -2.1530e+00, 1.5045e-01])" CHEMBL2106076 CEFPIROME SULFATE CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1.O=S(=O)(O)O "tensor([-0.0567, 0.0655, -0.0589, 0.2699, 0.1508, -0.1219, -0.3428, 0.2788, 0.0968, 0.0807, -0.4614, 0.0153, 0.4023, 0.0864, -0.1503, -0.0074, -0.3138, 0.2510, 0.0131, -0.2657, -0.2554, 0.3504, -0.2847, 0.1388, 0.1090, -0.0391, -0.0860, 0.3352, -0.0042, 0.0060, -1.7544, 0.0322])" CHEMBL2106111 CALCIUM LACTATE CC(O)C(=O)[O-].CC(O)C(=O)[O-].[Ca+2] "tensor([ 0.0201, 0.0357, -0.0949, 0.7092, -0.5229, -0.1730, -0.6732, 0.5994, 0.3609, 0.2603, -0.4870, 0.1915, 1.3817, 0.5465, -0.5891, -0.0481, -0.5446, 0.9077, -0.2117, -0.5949, -0.3863, 1.2080, -0.4364, 0.1916, -0.0154, -0.7512, -0.1846, 1.1370, 0.8132, -0.0402, -5.7403, 0.4815])" CHEMBL2106119 CALCIUM GLUCONATE O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2] "tensor([-0.0183, 0.0708, -0.0370, -0.2134, 0.2349, -0.1124, -0.1085, -0.0593, -0.1682, 0.1054, 0.0734, -0.2016, -0.1035, -0.1543, -0.1419, 0.0270, -0.0615, -0.1339, -0.2459, 0.0900, -0.0170, 0.0793, 0.0926, 0.1394, 0.0019, 0.1876, -0.1410, -0.2169, -0.0659, -0.0665, 0.0778, -0.0421])" CHEMBL2106122 EMEPRONIUM BROMIDE CC[N+](C)(C)C(C)CC(c1ccccc1)c1ccccc1.[Br-] "tensor([ 0.1298, 0.2941, 0.2301, 0.2965, -0.1190, -0.2001, -0.3222, 0.3996, 0.0098, 0.3336, -0.5460, 0.3378, 0.6317, 0.3446, -0.2578, 0.1374, -0.1118, 0.3411, 0.0408, -0.4743, -0.2284, 0.7911, -0.0474, 0.1250, 0.1504, -0.6156, -0.2256, 0.4884, 0.2065, 0.1889, -3.5415, 0.1788])" CHEMBL2106123 CALCIUM CITRATE O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Ca+2].[Ca+2].[Ca+2] "tensor([ 0.0441, -0.1882, -0.1320, 0.2280, 0.1934, 0.1954, -0.0274, -0.0916, 0.0462, 0.1256, -0.3375, 0.0735, -0.1259, 0.0459, 0.0212, -0.1093, -0.0863, -0.2717, -0.1475, 0.3098, 0.1943, -0.2723, 0.0537, 0.2325, -0.1421, 0.3230, 0.2615, 0.0739, -0.1656, 0.0301, -0.0072, 0.1360])" CHEMBL2106155 ENCAINIDE HYDROCHLORIDE COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1.Cl "tensor([-0.0509, 0.1195, 0.0694, 0.3140, 0.0905, -0.0896, -0.2904, 0.4466, 0.1888, 0.1466, -0.5309, 0.0511, 0.4342, 0.0701, -0.2756, -0.0992, -0.3681, 0.3044, -0.1370, -0.3246, -0.4629, 0.5896, -0.2681, 0.0691, 0.0667, -0.3433, -0.1374, 0.4294, 0.1528, -0.3092, -2.7071, 0.0575])" CHEMBL2106191 CALCIUM DOBESILATE O=S(=O)([O-])c1cc(O)ccc1O.O=S(=O)([O-])c1cc(O)ccc1O.[Ca+2] "tensor([ 0.2068, -0.2114, 0.4315, -0.4032, 0.1920, 0.0221, 0.3103, 0.0527, -0.0852, 0.1592, -0.2523, -0.0179, 0.0861, 0.0861, -0.2086, -0.0996, -0.0219, -0.0389, 0.0911, -0.0178, -0.1854, -0.0595, 0.1821, -0.2288, -0.1991, 0.2726, 0.6588, 0.1623, -0.0069, -0.7603, 0.1088, 0.0497])" CHEMBL2106195 DEXMEDETOMIDINE HYDROCHLORIDE Cc1cccc([C@H](C)c2c[nH]cn2)c1C.Cl "tensor([-5.9733e-01, 4.0310e-01, 1.2378e+00, 5.8068e-01, 6.3091e-02, -1.0680e-01, 7.8012e-02, 5.9455e-01, 3.4940e-01, 5.3615e-01, -7.8980e-01, -1.5103e-03, 1.2321e+00, 1.0385e-01, -4.3975e-01, -4.8122e-03, -9.8194e-01, 3.3375e-01, -3.3906e-01, -4.3649e-01, 4.4183e-01, 1.3421e+00, -3.6641e-01, -1.1744e-01, 5.4754e-02, -8.5295e-01, -6.0116e-01, -2.5412e-02, 7.8140e-01, 4.3255e-01, -4.6102e+00, 2.0278e-01])" CHEMBL2106217 FENFLURAMINE HYDROCHLORIDE CCNC(C)Cc1cccc(C(F)(F)F)c1.Cl "tensor([-0.1113, 0.1562, 0.0717, 0.5494, -0.0053, -0.1767, -0.5439, 0.6360, 0.1669, 0.3494, -0.7229, 0.2907, 0.7819, 0.2849, -0.3526, 0.0658, -0.1975, 0.3550, -0.1829, -0.4937, -0.2848, 0.6531, -0.0998, 0.2093, 0.2234, -0.4966, -0.3783, 0.9132, 0.2052, -0.0095, -4.6857, 0.3020])" CHEMBL2106313 LACHESINE CHLORIDE CC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1.[Cl-] "tensor([ 0.0512, 0.1070, 0.0130, 0.3182, -0.0072, -0.1262, -0.4911, 0.3496, 0.0133, 0.2006, -0.4781, 0.1679, 0.5844, 0.1915, -0.2789, 0.1327, -0.2038, 0.1925, 0.1311, -0.2966, -0.1892, 0.6708, -0.1089, 0.2117, 0.2482, -0.3857, -0.2252, 0.5252, 0.0633, -0.0164, -3.1134, 0.1592])" CHEMBL2106318 IOTHALAMATE SODIUM I 125 CNC(=O)c1c(I)c(NC(C)=O)c([125I])c(C(=O)[O-])c1[125I].[Na+] "tensor([-0.1295, 0.0699, -0.2572, 0.3038, 0.1332, -0.1125, -0.3911, 0.5497, 0.4387, -0.0475, -0.5994, -0.2548, 0.6688, 0.3852, -0.4621, -0.0766, -0.5035, 0.3980, -0.1865, -0.3382, 0.0426, 0.7748, -0.1403, 0.1139, 0.2234, -0.3796, -0.3715, 0.6313, 0.3254, -0.2660, -3.5395, 0.0779])" CHEMBL2106388 CALCIUM HYDROXIDE [Ca+2].[OH-].[OH-] "tensor([-2.4816, -2.3137, -2.8041, 0.3924, -2.8140, -0.6442, 0.2810, 0.9235, -2.2256, -0.3693, -2.6186, 3.5713, 4.7483, 0.0915, -0.5275, 1.0344, -5.3265, 3.6884, 1.5620, 1.0179, 0.0779, 3.1657, 1.8158, 0.1649, 1.6813, -1.0491, -3.1290, 2.0910, 1.5332, -0.8260, -1.9154, -3.0917])" CHEMBL2106419 LERCANIDIPINE HYDROCHLORIDE COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl "tensor([-0.1297, 0.1114, 0.1215, 0.1938, 0.0653, -0.0103, -0.1325, 0.2479, 0.2141, 0.0526, -0.4287, 0.0260, 0.2995, 0.1747, -0.1120, -0.0061, -0.2542, 0.1454, -0.0638, -0.1155, -0.0515, 0.3567, -0.4017, 0.0895, 0.1281, -0.1385, -0.1018, 0.2106, 0.1231, 0.0112, -1.5156, 0.0390])" CHEMBL2106439 PIPOTIAZINE PALMITATE CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1 "tensor([-1.7803e-05, -1.6402e-01, 6.5468e-02, 1.7451e-01, -9.0535e-02, 4.9991e-02, 1.0440e-01, 1.6978e-01, 5.0179e-02, 2.7658e-01, -1.0682e-01, -7.3653e-02, 2.2625e-01, 5.0940e-02, -2.3596e-01, 6.6577e-02, -1.2544e-01, 9.9459e-02, 2.5632e-02, -3.7771e-01, -2.4090e-01, 5.7651e-02, 2.2773e-04, 1.2269e-01, -7.7207e-03, -2.8054e-01, -1.8392e-01, 4.1298e-01, -9.1557e-03, -4.2489e-01, -1.5347e+00, 9.4469e-02])" CHEMBL2106441 NOXYTIOLIN CNC(=S)NCO "tensor([ -0.7247, 0.4463, 0.3453, 1.0307, -0.1350, -0.5961, -1.2172, 1.4454, 0.9011, -0.0836, -1.1150, -0.3663, 2.0004, 0.6474, -1.1766, -0.2680, -1.2595, 1.0711, -0.9053, -1.4797, -0.9209, 2.1252, -0.5710, 0.1955, 0.2443, -1.0449, -1.0057, 2.0316, 0.8608, -0.6680, -10.9747, 0.2338])" CHEMBL2106483 VILOXAZINE HYDROCHLORIDE CCOc1ccccc1OCC1CNCCO1.Cl "tensor([ 0.1202, 0.2710, 0.1554, 0.3788, -0.1362, -0.1811, -0.1697, 0.4748, 0.1092, 0.3459, -0.3555, 0.2036, 0.8352, 0.3588, -0.4245, -0.0166, -0.2323, 0.2694, -0.0288, -0.5185, -0.4684, 0.7613, -0.0166, 0.2368, -0.0106, -0.5679, -0.2021, 0.9685, 0.2083, -0.5258, -4.3947, 0.2071])" CHEMBL2106556 CYCLOBARBITAL CALCIUM CCC1(C2=CCCCC2)C(=O)[N-]C(=O)NC1=O.CCC1(C2=CCCCC2)C(=O)[N-]C(=O)NC1=O.[Ca+2] "tensor([-0.0230, -0.0075, 0.0624, 0.2459, -0.0773, -0.0575, -0.3688, 0.2184, 0.0171, 0.2379, -0.2779, 0.1653, 0.4235, 0.1681, -0.2070, 0.1630, -0.0764, 0.1024, -0.0942, -0.2567, -0.0162, 0.1443, 0.0537, 0.2558, 0.0785, -0.1031, -0.1713, 0.4605, 0.1134, -0.0269, -2.2807, 0.1984])" CHEMBL2106574 DAPOXETINE HYDROCHLORIDE CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1.Cl "tensor([ 0.0082, -0.1035, 0.2617, 0.1074, 0.2171, -0.0057, -0.2688, 0.3477, 0.0714, 0.2348, -0.5417, 0.0495, 0.4501, 0.2200, -0.2565, -0.1857, -0.3163, 0.3375, 0.0384, -0.3314, -0.5839, 0.8061, -0.2205, -0.0267, 0.0498, -0.5074, -0.0570, 0.5129, 0.3555, -0.5305, -3.0927, 0.1077])" CHEMBL2106615 BAZEDOXIFENE ACETATE CC(=O)O.Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12 "tensor([-0.1407, -0.1443, 0.3898, 0.2002, 0.1755, 0.0178, 0.0097, 0.1516, 0.0555, 0.1874, -0.2045, -0.0944, 0.4869, 0.1448, -0.2717, -0.0043, -0.1794, 0.2176, -0.0056, -0.3969, -0.1719, 0.3828, -0.1200, -0.1291, 0.0205, -0.2778, -0.0727, 0.3019, 0.1753, 0.0500, -1.8097, 0.0732])" CHEMBL2106627 DIACETYLMORPHINE HYDROCHLORIDE CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314.Cl "tensor([-0.3101, 0.1354, -0.0046, 0.3555, 0.1430, 0.0156, -0.3617, 0.4387, 0.0491, 0.3325, -0.4252, -0.1584, 0.4117, 0.2366, -0.2747, -0.0581, -0.2373, 0.2143, -0.0277, -0.2422, -0.2732, 0.5230, -0.4005, 0.1457, 0.2610, -0.3070, -0.1930, 0.5550, 0.1405, -0.0987, -2.5934, 0.1033])" CHEMBL2106636 BAMETHAN SULFATE CCCCNCC(O)c1ccc(O)cc1.CCCCNCC(O)c1ccc(O)cc1.O=S(=O)(O)O "tensor([ 0.0319, -0.0195, -0.1886, 0.3363, -0.1327, -0.1431, -0.1544, 0.2997, 0.0543, 0.2578, -0.2603, 0.2934, 0.3582, 0.1296, -0.3445, 0.0734, -0.1229, 0.2552, -0.0810, -0.2887, -0.1516, 0.3359, 0.0521, 0.1652, 0.0389, -0.1104, -0.1196, 0.4053, 0.0822, 0.1241, -2.2846, 0.1061])" CHEMBL2106638 LOFEPRAMINE HYDROCHLORIDE CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1.Cl "tensor([-0.0905, 0.0650, 0.3926, 0.3767, 0.0951, -0.0184, 0.0215, 0.3678, 0.1945, 0.2143, -0.4396, 0.0514, 0.4577, 0.1241, -0.1548, -0.1858, -0.2823, 0.2116, -0.0204, -0.2152, -0.2180, 0.5010, -0.3533, 0.0617, -0.0370, -0.4246, -0.1691, 0.2279, 0.1857, -0.1725, -2.3646, 0.0754])" CHEMBL2106640 FERROUS CITRATE FE 59 C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Fe+2].[Fe+2].[Fe+2] "tensor([-0.1954, -0.4228, 0.1926, 0.5559, 0.1879, 0.1178, -0.1552, 0.2999, 0.3413, -0.0363, -0.3696, -0.0695, 0.3350, 0.2330, -0.3777, -0.4095, 0.0178, 0.1111, -0.0192, -0.0678, -0.0424, -0.1198, 0.1519, 0.0495, 0.0904, -0.5350, -0.1576, 0.5738, 0.0931, -0.1293, -2.0038, -0.0743])" CHEMBL2106643 MYCOPHENOLATE SODIUM COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)[O-])C(=O)OC2.[Na+] "tensor([-0.0551, 0.1071, -0.2124, 0.5541, 0.2334, 0.0375, -0.0697, 0.5277, 0.2434, 0.1533, -0.6118, -0.0458, 0.6237, 0.1544, -0.2030, -0.1778, -0.4617, 0.4009, 0.0379, -0.2341, -0.2537, 0.7539, -0.1860, 0.0349, -0.0035, -0.4812, -0.1200, 0.5255, 0.1134, -0.5250, -3.0248, 0.0680])" CHEMBL2106660 ACEFYLLINE PIPERAZINE C1CNCCN1.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O "tensor([-0.2729, 0.1100, -0.0033, 0.2180, 0.1215, -0.0489, -0.1514, 0.1974, 0.2219, -0.2029, 0.0173, -0.0608, 0.1738, 0.1724, -0.2509, -0.0383, -0.1413, 0.3016, -0.1592, -0.3372, -0.1485, 0.0118, -0.0634, 0.0660, 0.1299, 0.1699, -0.2589, 0.3194, 0.1814, -0.1884, -1.2171, -0.1563])" CHEMBL2106678 ETAFEDRINE HYDROCHLORIDE CCN(C)C(C)C(O)c1ccccc1.Cl "tensor([ 0.0104, 0.2728, 0.0379, 0.6133, -0.0536, -0.3158, -0.6140, 0.5990, 0.0780, 0.4985, -0.6545, 0.3385, 0.8196, 0.3907, -0.5024, 0.0446, -0.3726, 0.4494, -0.0145, -0.6369, -0.4544, 1.0690, -0.0215, 0.2629, 0.3016, -0.5582, -0.3399, 0.9498, 0.2463, 0.0960, -5.3144, 0.2518])" CHEMBL2106739 POLDINE METHYLSULFATE COS(=O)(=O)[O-].C[N+]1(C)CCCC1COC(=O)C(O)(c1ccccc1)c1ccccc1 "tensor([-0.0779, -0.0522, -0.0309, 0.0800, 0.1101, 0.1082, -0.4120, 0.3664, 0.1576, -0.0270, -0.2221, -0.2038, 0.5115, 0.2655, -0.2410, -0.1010, -0.1320, 0.3965, 0.0210, -0.2471, -0.2556, 0.5749, -0.3913, 0.0141, 0.0691, -0.2623, -0.0382, 0.1403, 0.1235, -0.1033, -2.3689, -0.0545])" CHEMBL2106794 NAFTAZONE NC(=O)N/N=C1\C=Cc2ccccc2C1=O "tensor([-1.0261e-01, -1.5851e-02, 2.4934e-01, -6.9098e-02, 2.8496e-01, 5.1101e-02, -1.4969e-01, 2.0172e-01, 4.5741e-01, -2.9657e-01, -3.1822e-01, -2.2341e-03, 3.8090e-01, 1.8858e-01, -4.3995e-01, -1.9575e-01, -2.5377e-01, 2.0526e-01, 2.0538e-02, 4.3378e-03, -3.4804e-01, 6.3362e-01, -3.7709e-02, -8.2571e-02, -1.7613e-01, -2.1869e-01, 2.1106e-01, 3.8740e-01, 1.4810e-01, -4.5620e-01, -2.7077e+00, 2.5817e-01])" CHEMBL2106825 MEDROGESTONE CC(=O)[C@@]1(C)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C "tensor([-2.4403e-01, 4.4512e-02, 3.7119e-02, 4.2465e-01, 2.0587e-01, -2.1358e-01, -2.1413e-01, 2.9678e-01, 2.2620e-01, -3.6028e-03, -4.7479e-01, -9.3396e-04, 5.8913e-01, 7.6773e-02, -2.3663e-01, 1.5398e-02, -2.0897e-01, 3.0912e-01, -2.5676e-01, -3.6646e-01, -3.5778e-01, 7.4143e-01, -3.4213e-02, 7.2534e-02, 1.1624e-01, -2.2161e-01, -2.3052e-01, 4.4865e-01, 3.1835e-01, -1.9069e-02, -2.8605e+00, 2.9743e-01])" CHEMBL2106829 METHAQUALONE HYDROCHLORIDE Cc1ccccc1-n1c(C)nc2ccccc2c1=O.Cl "tensor([-0.1458, 0.3019, 1.0118, 0.2392, -0.0129, -0.1976, 0.1359, 0.3493, 0.4843, 0.3068, -0.7170, -0.0383, 0.7894, 0.4567, -0.4202, -0.0653, -0.5149, 0.2238, -0.1211, -0.3071, 0.0240, 0.8754, -0.4851, -0.0294, -0.0181, -0.5752, -0.3510, 0.4307, 0.5802, -0.2158, -3.7138, 0.1647])" CHEMBL2106915 METHOPHOLINE COc1cc2c(cc1OC)C(CCc1ccc(Cl)cc1)N(C)CC2 "tensor([-0.2236, 0.1182, 0.6261, 0.3523, 0.2262, -0.0314, 0.0376, 0.4229, 0.0694, 0.1909, -0.5029, -0.0271, 0.6343, 0.1107, -0.2573, -0.1395, -0.5089, 0.3528, -0.1580, -0.3619, -0.2409, 0.8498, -0.1875, -0.1172, 0.1036, -0.5590, -0.0743, 0.3551, 0.2879, -0.2413, -3.0325, 0.1497])" CHEMBL2106922 MIDAZOLAM MALEATE Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.O=C(O)/C=C\C(=O)O "tensor([-0.1356, 0.0655, 0.0728, 0.2323, 0.0775, -0.0671, -0.1912, 0.3311, 0.0568, 0.0731, -0.5706, 0.0145, 0.5623, 0.2508, -0.2860, -0.1282, -0.2614, 0.1492, -0.0503, -0.1618, -0.3390, 0.5073, -0.2031, 0.0421, 0.0741, -0.2531, -0.0289, 0.5439, 0.2264, -0.2766, -2.3014, 0.1603])" CHEMBL2106939 POLIHEXANIDE CCCCCCNC(=N)NC(=N)N "tensor([-0.1359, -0.0264, 0.1548, 0.5889, -0.4383, -0.2631, -0.6867, 0.7373, 0.3199, 0.2571, -0.5727, -0.0900, 0.9738, 0.2653, -0.8259, 0.3903, -0.6389, 0.3674, -0.2439, -0.6616, -0.2620, 1.0948, 0.1183, 0.3251, 0.2430, -0.5234, -0.7032, 1.1381, 0.2089, -0.2901, -6.1844, 0.2031])" CHEMBL2106975 POTASSIUM BICARBONATE O=C([O-])O.[K+] "tensor([-1.4612e-01, 5.6988e-02, -8.6631e-02, -2.6676e-01, -1.4265e-01, -8.8910e-02, -9.4946e-02, -8.5802e-02, -3.6431e-02, 1.8532e-01, -1.6034e-02, -3.2575e-01, -2.2200e-01, 8.2457e-02, -1.0053e-01, 2.2323e-01, -1.4557e-02, -1.9796e-01, -1.4112e-02, 6.3706e-02, -2.6530e-04, 3.6390e-01, -7.2589e-02, -1.5156e-01, 1.9992e-02, 1.4933e+00, 3.3887e-01, -5.8579e-01, -6.0701e-02, -2.0887e-01, -4.2207e-01, -1.3761e-01])" CHEMBL2106978 POTASSIUM GLUCONATE O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[K+] "tensor([-0.0807, 0.1520, -0.0747, -0.2098, 0.1822, -0.0889, -0.0730, -0.0445, -0.2230, 0.1268, 0.0480, -0.1858, -0.0911, -0.2025, -0.0272, 0.1013, 0.0230, -0.1611, -0.2003, 0.1144, -0.0759, 0.1061, 0.0011, 0.0561, -0.0033, 0.3772, -0.1520, -0.3115, -0.0551, -0.0909, -0.0306, -0.0149])" CHEMBL2106988 PENAMECILLIN CC(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C "tensor([-2.0204e-01, 2.6914e-01, 3.8378e-01, 3.6681e-01, 3.8246e-02, -1.0097e-01, -1.4981e-01, 1.7745e-01, 2.6872e-01, 3.9126e-01, -3.4104e-01, -2.1996e-01, 5.2492e-01, 3.9227e-01, -1.2319e-01, -4.8720e-02, -5.3980e-01, 2.2547e-01, -9.1425e-02, -1.8516e-01, -2.1247e-01, 6.1526e-01, -2.6209e-01, 1.5412e-01, 2.6694e-01, -3.0660e-01, -2.5930e-01, 4.0828e-01, 4.9588e-02, 9.2818e-02, -2.6164e+00, -6.5611e-04])" CHEMBL2107004 QUINESTRADOL C[C@]12CC[C@@H]3c4ccc(OC5CCCC5)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O "tensor([-0.1717, 0.2826, 0.2669, 0.3520, -0.0505, -0.1459, -0.2871, 0.2940, 0.1747, 0.1181, -0.3404, -0.1685, 0.4900, 0.2414, -0.4910, -0.0070, -0.4238, 0.2712, -0.2331, -0.5815, -0.1153, 0.5033, -0.2343, -0.1236, -0.0397, -0.4925, -0.1860, 0.2915, 0.1446, -0.0651, -2.7821, 0.2826])" CHEMBL2107011 OXYPERTINE COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4)CC3)c2cc1OC "tensor([ 0.1226, 0.1354, 0.1947, 0.1793, 0.1861, 0.0319, -0.0437, 0.3610, 0.0562, 0.1460, -0.4496, -0.0551, 0.4970, 0.1118, -0.1566, -0.0293, -0.3432, 0.3619, 0.1450, -0.3572, -0.5533, 0.6751, -0.1675, 0.0442, -0.0738, -0.4238, -0.0223, 0.5125, 0.0835, -0.6040, -2.5947, 0.0922])" CHEMBL2107062 PHENETURIDE CCC(C(=O)NC(N)=O)c1ccccc1 "tensor([-0.1150, 0.1196, 0.2473, 0.3897, -0.4568, -0.1851, -0.1935, 0.6620, 0.3196, 0.1704, -0.7431, 0.2695, 0.9973, 0.5125, -0.6111, 0.0679, -0.3901, 0.2765, -0.1617, -0.3124, -0.1540, 1.1666, -0.1939, 0.2288, 0.0447, -0.6939, -0.3343, 0.8849, 0.4930, 0.1273, -5.2873, 0.2649])" CHEMBL2107067 TESTOSTERONE UNDECANOATE CCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C "tensor([-0.2350, -0.1835, -0.1007, 0.4301, -0.1864, 0.0772, -0.1030, 0.3802, 0.0508, 0.2125, -0.3585, -0.0784, 0.2856, -0.0127, -0.2782, 0.0783, -0.0885, 0.0995, -0.0803, -0.3730, -0.1367, 0.2299, -0.0342, 0.1445, 0.0260, -0.4102, -0.4200, 0.4247, 0.0954, -0.0709, -2.3410, 0.1985])" CHEMBL2107074 TECHNETIUM TC 99M EXAMETAZIME CC(C(=NO)C)[N-]CC(C)(C)C[N-]C(C)C(=N[O-])C.O=[Tc+3] "tensor([-0.1314, -0.0620, -0.0609, 0.6265, -0.0216, 0.0746, -0.4777, 0.3448, 0.3555, 0.1015, -0.2909, -0.1466, 0.7670, 0.1882, -0.3362, -0.1589, -0.2216, 0.5021, -0.0540, -0.5417, -0.3838, 0.6077, -0.4693, 0.0072, -0.0983, -0.4491, -0.1222, 0.4991, 0.3102, -0.1160, -3.4930, -0.0460])" CHEMBL2107124 PROTHIPENDYL HYDROCHLORIDE CN(C)CCCN1c2ccccc2Sc2cccnc21.Cl "tensor([-0.0151, 0.1732, 0.1728, 0.3188, 0.1165, -0.1292, -0.3353, 0.4305, 0.2218, 0.2570, -0.5260, -0.0929, 0.5933, 0.2584, -0.3181, -0.1813, -0.4801, 0.3760, -0.1415, -0.4262, -0.5759, 0.7448, -0.3023, 0.0904, 0.0518, -0.4007, -0.1277, 0.6323, 0.1935, -0.4943, -3.5617, 0.0694])" CHEMBL2107145 MAGNESIUM GLUCONATE O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Mg+2] "tensor([-0.0268, 0.1241, -0.0237, -0.2115, 0.2076, -0.1168, -0.1246, -0.0520, -0.1925, 0.0846, 0.0740, -0.1906, -0.0886, -0.2120, -0.0990, 0.0517, -0.0533, -0.1411, -0.2087, 0.0924, -0.0509, 0.0771, 0.0805, 0.1132, 0.0018, 0.1637, -0.1896, -0.2343, -0.0655, -0.0782, 0.0774, -0.0366])" CHEMBL2107168 POTASSIUM SODIUM TARTRATE O.O.O.O.O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-].[K+].[Na+] "tensor([-0.1141, 0.0149, 0.1363, 0.1776, 0.1422, -0.0538, -0.3526, 0.3320, 0.3373, -0.3243, -0.1318, -0.0182, 0.1990, -0.1109, -0.4856, -0.0653, -0.3415, 0.2984, -0.1652, -0.2964, -0.3844, 0.4754, -0.1719, 0.1465, -0.0956, -0.1533, -0.0580, 0.2277, -0.0029, -0.1146, -2.6754, 0.1905])" CHEMBL2107175 RANELIC ACID N#Cc1c(N(CC(=O)O)CC(=O)O)sc(C(=O)O)c1CC(=O)O "tensor([-0.0928, -0.0119, -0.3056, 0.2399, -0.1413, 0.0833, 0.1351, 0.1421, 0.0453, 0.0487, -0.1309, -0.0784, -0.0093, 0.1235, -0.0803, -0.1495, 0.0504, -0.0387, 0.1204, 0.1607, -0.0408, -0.1819, 0.0805, -0.0291, -0.0245, 0.3281, -0.0535, 0.0259, 0.0017, 0.0591, 0.0679, -0.0541])" CHEMBL2107213 PHENINDAMINE TARTRATE CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12.O=C(O)C(O)C(O)C(=O)O "tensor([-0.1401, 0.0156, 0.1056, 0.4064, 0.1084, -0.1338, -0.2735, 0.4107, 0.2212, 0.1618, -0.5408, 0.0855, 0.4518, 0.2321, -0.1752, -0.1810, -0.3550, 0.2680, -0.1211, -0.1841, -0.2470, 0.5071, -0.3884, 0.0195, 0.0756, -0.2607, -0.0862, 0.3559, 0.2401, 0.0621, -2.4224, 0.0920])" CHEMBL2107253 SULFADIMETHOXINE SODIUM COc1cc([N-]S(=O)(=O)c2ccc(N)cc2)nc(OC)n1.[Na+] "tensor([ 0.0519, -0.0493, 0.4931, 0.0372, 0.2158, -0.0649, -0.0881, 0.4258, -0.0118, 0.1777, -0.7859, -0.0540, 0.7632, 0.2282, -0.3791, -0.2036, -0.4933, 0.3913, 0.0080, -0.3328, -0.7860, 0.7000, -0.2498, -0.0949, -0.1279, -0.4394, 0.2011, 0.7559, 0.3052, -0.8460, -3.2857, 0.1745])" CHEMBL2107297 PHENAZOCINE HYDROBROMIDE Br.CC1C2Cc3ccc(O)cc3C1(C)CCN2CCc1ccccc1 "tensor([-0.1083, 0.1067, 0.8248, 0.2209, 0.0693, 0.0866, 0.3696, -0.0684, 0.1483, 0.1516, -0.1064, 0.0918, 0.2408, 0.0655, -0.0484, 0.1418, -0.1931, 0.1679, -0.0170, 0.0073, 0.3054, 0.2675, -0.1725, -0.0445, -0.0126, -0.2234, -0.1162, -0.3791, 0.2868, 0.3944, -0.7179, 0.0313])" CHEMBL2107333 DIMETHYL FUMARATE COC(=O)/C=C/C(=O)OC "tensor([-0.6346, 0.3109, 0.0122, 0.8816, 0.1288, -0.1381, -0.8400, 0.9485, 0.5369, 0.2190, -1.1385, -0.2134, 1.2882, 0.6276, -0.7028, -0.3272, -0.9906, 0.8026, -0.4068, -0.8431, -0.7699, 1.7439, -0.8299, 0.1814, 0.2992, -0.6836, -0.3594, 1.3285, 0.6034, -0.3812, -7.5700, 0.1886])" CHEMBL2107354 MIFAMURTIDE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(N)=O)OC(=O)CCCCCCCCCCCCCCC.O.[Na+] "tensor([-0.0798, -0.0717, -0.0877, 0.1766, -0.1443, 0.0490, -0.0916, 0.0948, 0.0500, 0.1463, 0.0389, -0.2145, 0.0221, -0.1432, -0.1556, 0.1914, -0.2213, 0.0586, -0.0906, -0.2308, -0.0447, -0.0198, 0.0275, 0.1783, 0.0737, -0.0398, -0.2497, 0.1263, -0.2019, -0.1221, -0.8625, 0.0557])" CHEMBL2107355 MIGALASTAT HYDROCHLORIDE Cl.OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O "tensor([-0.3439, 0.4318, -0.1016, 0.1760, 0.1061, -0.3451, 0.0960, 0.2007, -0.2165, -0.1841, 0.2162, 0.0773, 0.2926, 0.0467, -0.4105, -0.0391, -0.0932, 0.2321, -0.1325, -0.2260, -0.4998, 0.4854, 0.2669, 0.1394, -0.0787, -0.2878, -0.1616, 0.1673, 0.3482, 0.0616, -1.3142, -0.1152])" CHEMBL2107360 PALIPERIDONE PALMITATE CCCCCCCCCCCCCCCC(=O)OC1CCCn2c1nc(C)c(CCN1CCC(c3noc4cc(F)ccc34)CC1)c2=O "tensor([-1.3241e-01, -7.8180e-02, -8.1087e-03, 2.2953e-01, -1.2344e-01, 6.6578e-02, -1.1097e-02, 1.2058e-01, 8.3993e-02, 1.7600e-01, -1.9153e-01, -1.0854e-01, 2.0839e-01, -1.4075e-03, -1.2813e-01, 1.7508e-01, -1.8180e-01, 1.3028e-01, -1.3862e-01, -3.9288e-01, -8.1560e-02, 1.3227e-01, -4.9197e-02, 1.7790e-01, 1.0726e-01, -2.5072e-01, -3.9337e-01, 2.6327e-01, -4.1690e-02, 5.9710e-03, -1.5860e+00, 1.5123e-01])" CHEMBL2107374 SUGAMMADEX SODIUM O=C([O-])CCSC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CSCCC(=O)[O-])O[C@H](O[C@@H]4[C@@H](CSCCC(=O)[O-])O[C@H](O[C@@H]5[C@@H](CSCCC(=O)[O-])O[C@H](O[C@@H]6[C@@H](CSCCC(=O)[O-])O[C@H](O[C@@H]7[C@@H](CSCCC(=O)[O-])O[C@H](O[C@@H]8[C@@H](CSCCC(=O)[O-])O[C@H](O[C@@H]9[C@@H](CSCCC(=O)[O-])O[C@H](O[C@H]1[C@H](O)C2O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] "tensor([-0.0697, -0.1441, -0.1266, 0.3566, 0.0826, 0.0784, 0.0705, -0.0665, -0.2134, 0.2008, 0.2008, 0.0877, -0.0359, -0.1245, -0.0216, 0.0186, -0.0518, -0.2113, 0.2845, -0.0850, -0.0674, -0.1066, 0.0784, -0.1908, 0.0799, -0.1634, -0.0069, 0.0441, 0.0539, -0.2239, 0.2100, -0.1789])" CHEMBL2107381 URIDINE TRIACETATE CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O "tensor([-0.2758, 0.1476, -0.0889, 0.3854, 0.0584, -0.1120, -0.1904, 0.2585, 0.1038, 0.2971, -0.3149, -0.1869, 0.4773, 0.3234, -0.3603, -0.0274, -0.4900, 0.1688, -0.0406, -0.2907, -0.4448, 0.6718, -0.1573, 0.1089, 0.1793, -0.2425, -0.2259, 0.7260, 0.3055, -0.1776, -2.7795, 0.0331])" CHEMBL2107386 VORAPAXAR SULFATE CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1.O=S(=O)(O)O "tensor([-0.0987, -0.0205, 0.0420, 0.1779, -0.0962, -0.0670, -0.1068, 0.1768, -0.0419, 0.0170, -0.3031, 0.1168, 0.3547, 0.1325, -0.3145, 0.0380, -0.1304, 0.0681, 0.0105, -0.1808, 0.0467, 0.5531, -0.0310, -0.0258, 0.0028, -0.2807, -0.1642, 0.3463, 0.1966, 0.0183, -1.7786, 0.1302])" CHEMBL2107387 VORTIOXETINE HYDROBROMIDE Br.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1 "tensor([-0.0420, 0.1237, 0.8640, -0.0246, 0.2872, 0.0156, 0.5094, -0.1001, 0.1885, 0.1992, -0.0730, 0.0406, 0.2926, 0.2228, -0.1722, -0.0191, -0.2105, 0.2687, 0.0422, -0.1243, 0.2789, 0.0906, -0.1924, -0.1482, -0.1271, -0.0647, 0.0162, -0.2074, 0.3041, -0.2012, -0.8301, 0.0569])" CHEMBL2107389 GESTONORONE CAPROATE CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C "tensor([-2.2473e-01, -3.4402e-02, 1.2005e-02, 3.0985e-01, -1.0749e-01, -1.9999e-02, -8.5382e-02, 3.0034e-01, 8.3530e-02, 1.5212e-01, -3.8512e-01, -1.7147e-02, 4.4586e-01, 3.3393e-02, -2.3336e-01, 8.2148e-02, -5.0546e-03, 1.8214e-01, -2.3572e-01, -3.1600e-01, -1.9086e-01, 3.7156e-01, 7.3443e-02, 1.7913e-01, -1.7032e-04, -3.8792e-01, -3.2788e-01, 5.0374e-01, 6.1177e-02, -1.6835e-02, -2.5351e+00, 2.5728e-01])" CHEMBL2107430 FLUTRIMAZOLE Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1 "tensor([ 0.0638, -0.0832, -0.0471, -0.4154, -0.1285, -0.0458, -0.0982, 0.0597, -0.2471, -0.0039, -0.2861, 0.0044, 0.2234, 0.1065, -0.0455, 0.0250, 0.1832, -0.0038, 0.1186, 0.1278, -0.1062, 0.0824, 0.1344, -0.1057, 0.0100, -0.0197, 0.0691, -0.2186, 0.1290, 0.1074, 0.0744, -0.0057])" CHEMBL2107480 PENTETATE INDIUM DISODIUM IN 111 C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[In+3] "tensor([-0.1630, -0.1887, 0.0031, 0.6200, -0.0916, 0.1090, -0.1105, 0.0357, 0.2001, -0.0494, 0.1513, -0.0395, 0.2713, 0.1700, -0.1653, -0.3565, -0.1324, 0.1461, 0.1942, -0.2946, -0.2200, 0.1238, -0.0223, 0.0157, 0.2255, -0.5686, -0.2996, 0.4892, 0.0752, -0.1674, -1.9494, -0.0186])" CHEMBL2107488 TECHNETIUM TC 99M MERTIATIDE C(C(=O)[N-]CC(=O)[O-])[N-]C(=O)C[N-]C(=O)C[S-].O=[Tc+3].[Na+].[Na+] "tensor([ 0.1614, -0.1847, 0.2888, 0.2973, 0.0181, -0.1641, -0.3488, 0.2922, 0.3338, -0.0898, 0.2200, -0.0334, 0.6201, 0.3034, -0.3921, -0.4361, -0.2009, 0.3340, -0.1415, -0.3236, -0.2640, 0.2455, -0.0964, 0.0343, 0.3496, -0.7173, -0.3222, 0.5231, 0.0376, -0.1651, -2.8370, -0.0919])" CHEMBL2107495 TEMAFLOXACIN HYDROCHLORIDE CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1.Cl "tensor([-0.0361, 0.0486, 0.2298, 0.2549, 0.1799, -0.0687, -0.1553, 0.3801, -0.0455, 0.1242, -0.5088, 0.0641, 0.5768, 0.0450, -0.1887, 0.0471, -0.2858, 0.2540, -0.0408, -0.2454, -0.3077, 0.4976, -0.0605, 0.0062, 0.0703, -0.3441, -0.0105, 0.6300, 0.1502, -0.4924, -2.3048, 0.2430])" CHEMBL2107525 SODIUM PHOSPHATE P 32 O=[32P]([O-])([O-])O.[Na+].[Na+] "tensor([-0.1570, -0.1218, -0.0588, -0.1333, -0.0732, -0.0072, -0.1177, -0.0136, -0.0140, 0.1435, 0.0260, -0.2005, 0.0475, -0.2060, -0.0540, 0.1083, 0.3072, -0.1758, 0.0536, -0.0286, 0.1137, 0.1053, -0.0396, -0.2726, -0.0386, 0.9278, 0.2589, -0.6130, -0.0350, -0.2298, -0.2438, -0.0520])" CHEMBL2107560 SODIUM PHOSPHATE, DIBASIC O.O.O=P([O-])([O-])O.[Na+].[Na+] "tensor([-0.1980, -0.0481, 0.2011, 0.5513, 0.2268, -0.0673, -0.5354, 0.4879, 0.7308, -0.5115, -0.2953, -0.0416, 0.5278, -0.1342, -0.8620, -0.1862, -0.4843, 0.4950, -0.1066, -0.7047, -0.4688, 0.7657, -0.0323, 0.0452, -0.1862, -0.1939, -0.0812, 0.3168, 0.0519, -0.2771, -4.9213, 0.3463])" CHEMBL2107567 CALCIUM PHOSPHATE, DIBASIC O=P([O-])([O-])O.[Ca+2] "tensor([-0.0144, -0.4305, -0.0251, -0.2705, 0.2093, 0.0560, -0.1290, -0.1383, 0.1089, 0.4152, 0.1276, -0.3329, -0.0679, 0.0624, -0.3390, -0.1200, 0.2989, -0.1610, -0.2425, -0.1462, 0.3816, 0.1612, 0.1807, -0.1133, -0.0650, 1.0314, 0.6539, -0.7262, -0.0745, -0.1956, -0.3176, -0.0977])" CHEMBL2107606 DIPIPANONE HYDROCHLORIDE CCC(=O)C(CC(C)N1CCCCC1)(c1ccccc1)c1ccccc1.Cl "tensor([-0.0580, -0.0053, -0.0688, 0.3222, -0.0914, -0.0934, -0.2883, 0.3991, 0.0752, 0.2139, -0.4570, 0.1757, 0.5436, 0.1688, -0.2495, 0.0052, -0.1844, 0.2217, -0.1117, -0.2229, -0.2136, 0.4527, -0.0640, 0.1419, 0.0714, -0.4149, -0.2631, 0.5415, 0.1540, 0.0441, -2.8794, 0.2039])" CHEMBL2107679 BENETHAMINE PENICILLIN CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.c1ccc(CCNCc2ccccc2)cc1 "tensor([-0.0268, 0.0512, 0.4841, 0.3162, 0.1057, -0.1690, 0.2110, 0.2074, 0.2415, 0.2762, -0.3441, 0.1077, 0.4571, 0.1390, -0.1736, -0.0484, -0.2624, 0.1452, -0.1136, -0.1910, -0.0390, 0.3730, -0.2150, -0.0118, -0.0496, -0.3644, -0.2120, 0.1984, 0.3292, 0.1818, -1.8172, 0.0462])" CHEMBL2107703 FENTICONAZOLE NITRATE Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1.O=[N+]([O-])O "tensor([ 0.1528, -0.0271, 0.3730, -0.0713, 0.0685, -0.1530, 0.1336, 0.0938, -0.1021, 0.3151, -0.2249, 0.1866, 0.1529, -0.0165, 0.0828, -0.0274, -0.0843, 0.0861, 0.1199, 0.0749, 0.0565, -0.0588, -0.0616, -0.1719, 0.0367, 0.0705, 0.1312, -0.1711, 0.0201, -0.1069, 0.0915, 0.0489])" CHEMBL2107797 NORGESTREL C#CC1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC "tensor([-0.0590, 0.0321, -0.0410, 0.3016, 0.0899, -0.0090, -0.0634, 0.0989, -0.0750, -0.1116, -0.3079, 0.0472, 0.0537, -0.0284, -0.1027, -0.0356, -0.0553, 0.2166, -0.0488, 0.0144, -0.1574, 0.1487, -0.0318, 0.0855, -0.0714, -0.1599, -0.1727, 0.0688, 0.0299, -0.0354, -0.6291, 0.1266])" CHEMBL2107815 TREPROSTINIL DIOLAMINE CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O.OCCNCCO "tensor([-1.9832e-01, 1.7593e-01, 1.7937e-01, 3.5678e-01, -1.4770e-01, -1.1894e-01, 1.0153e-01, 2.8611e-01, 6.1980e-02, 1.8933e-01, -8.4637e-02, 7.4383e-02, 3.6643e-01, 2.3571e-03, -3.4927e-01, -4.7454e-04, -1.3865e-01, 1.0844e-01, -1.7618e-01, -4.4798e-01, -2.0003e-02, 4.0156e-01, 5.7389e-02, 1.3866e-01, 3.7755e-02, -3.9392e-01, -3.9790e-01, 2.5857e-01, 1.5355e-01, 8.4404e-02, -2.1722e+00, 1.0625e-01])" CHEMBL2107816 RADIUM RA 223 DICHLORIDE [223Ra+2].[Cl-].[Cl-] "tensor([ 6.6479e-01, 7.8684e-01, 1.8685e-01, -1.9994e+00, -2.6642e+00, -1.5757e+00, -3.2616e-01, 5.0067e-01, -1.0935e+00, -9.8160e-01, -1.4027e+00, 1.6550e+00, 2.2730e+00, 3.8295e+00, 2.5568e-01, 7.8074e-01, -1.7268e+00, 5.1366e+00, -3.5723e-05, -2.8355e-02, 2.9775e-01, 1.3623e+00, -1.0756e+00, 1.3426e+00, 1.5248e+00, 7.5297e-01, -1.3414e+00, 1.5762e+00, 6.6937e-01, -1.2604e+00, -2.5038e+00, 3.3034e-01])" CHEMBL2107817 AVIBACTAM SODIUM NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+] "tensor([-0.0866, 0.2027, -0.0953, 0.4510, -0.0200, -0.0592, -0.3919, 0.1116, 0.4076, -0.3140, -0.0975, -0.2343, 0.1638, 0.2350, -0.3527, -0.1220, -0.4617, 0.3311, 0.1071, -0.1606, -0.1155, 0.5959, -0.1281, 0.0755, 0.0807, 0.0625, -0.0760, 0.1919, -0.0129, -0.1299, -2.3567, 0.3527])" CHEMBL2107825 TENOFOVIR ALAFENAMIDE CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1 "tensor([ 0.1396, 0.0686, 0.1952, 0.1526, 0.0416, -0.0508, -0.1291, 0.4789, 0.1020, 0.2494, -0.3549, -0.0314, 0.5377, -0.0204, -0.2097, 0.0491, -0.3478, 0.2167, 0.0711, -0.1618, -0.3333, 0.3772, -0.0927, 0.0123, 0.0069, -0.2846, -0.1484, 0.4910, 0.1468, -0.6009, -2.1968, 0.1200])" CHEMBL2107830 EMPAGLIFLOZIN OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O "tensor([-0.0572, -0.0684, 0.4501, 0.0732, 0.2179, 0.0317, 0.4097, 0.0060, -0.0698, 0.0724, -0.0011, 0.0546, 0.0366, -0.0628, -0.1008, -0.0283, -0.0708, -0.0266, -0.1013, -0.0168, 0.1181, 0.2280, -0.0439, -0.1656, -0.0269, -0.2229, 0.0068, -0.2610, 0.0933, 0.2132, -0.3479, 0.0676])" CHEMBL2107831 LUSUTROMBOPAG CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC "tensor([-0.0272, -0.1554, -0.0092, 0.1313, 0.0034, 0.0480, -0.0067, 0.1837, 0.0524, 0.1352, -0.4189, -0.0045, 0.4085, 0.1268, -0.2428, 0.1153, -0.2313, 0.1697, 0.0163, -0.1477, 0.0123, 0.3981, 0.0453, 0.0950, 0.0688, -0.3577, -0.2096, 0.3720, 0.1123, 0.0057, -1.9070, 0.2018])" CHEMBL2107834 RIOCIGUAT COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N "tensor([ 0.0486, 0.2933, 0.4586, 0.1974, 0.0925, -0.0653, 0.1149, 0.3792, 0.1370, 0.1849, -0.5644, -0.1085, 0.4909, 0.2212, -0.1998, -0.0424, -0.2831, 0.1729, -0.0334, -0.1578, -0.3456, 0.5728, -0.3002, 0.1035, -0.1320, -0.3264, -0.1377, 0.2685, 0.4405, -0.3244, -2.3179, 0.0479])" CHEMBL2107840 PATIROMER CALCIUM 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2107841 ALBIGLUTIDE CCC(C)C(C(=O)NC(C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CC6=CN=CN6)N "tensor([ 0.0625, 0.0723, 0.2143, 0.0309, 0.1056, -0.0824, -0.0572, 0.1417, 0.1453, 0.0723, -0.0756, 0.1061, -0.0099, 0.0003, -0.0275, 0.0771, -0.1932, -0.0200, -0.1381, -0.0366, 0.0361, -0.0033, -0.0456, -0.0339, 0.2113, 0.0432, -0.1788, -0.0402, -0.0266, 0.0660, -0.2059, -0.0670])" CHEMBL2107857 METRELEPTIN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2107869 INSULIN DEGLUDEC CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)NC(CC(=O)N)C(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NC(C(C)O)C(=O)N8CCCC8C(=O)NC(CCCCNC(=O)CCC(C(=O)O)NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(C)C)CC(C)C)CC9=CC=C(C=C9)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC2=CNC=N2)CO)NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC=N2)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N)C(=O)NC(C(=O)NC(C(=O)N1)CO)C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)CN "tensor([ 0.0206, 0.0008, 0.1496, 0.0760, 0.0739, -0.0638, 0.0912, 0.1147, 0.1163, 0.0721, -0.0615, 0.1196, -0.0696, 0.0640, -0.0735, 0.0344, -0.0356, 0.0192, -0.0112, -0.1700, -0.0158, -0.0439, -0.0630, -0.0227, 0.1299, 0.0303, -0.0802, -0.0291, 0.0303, 0.1705, -0.0432, -0.0969])" CHEMBL2107874 ROMOSOZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2107884 RESLIZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2107885 RETEPLASE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2107886 REVIPARIN SODIUM 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2107891 TASONERMIN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2107902 TECHNETIUM TC 99M FANOLESOMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2107910 OLIVE OIL CCCCCCCCCCCCCCCCCC(=O)OCC.CCCCCCCCCCCCCCCC(=O)OCC.CCCCCCCCC=CCCCCCCCC(=O)OCC.CCCCCC=CCC=CCCCCCCCC(=O)OCC.CCC=CCC=CCC=CCCCCCCCC(=O)OCC "tensor([ 0.0290, -0.2216, -0.3280, -0.0082, -0.3478, 0.3980, 0.2368, -0.1368, -0.2965, 0.5134, 0.2711, 0.1251, -0.2445, -0.0783, -0.2188, 0.4270, 0.2672, -0.2559, -0.0744, -0.0913, 0.3237, -0.4147, 0.4550, 0.3908, -0.2399, 0.2361, -0.1236, -0.0505, -0.2900, 0.0938, -1.4700, 0.2333])" CHEMBL2107915 OPIUM, POWDERED 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2107931 MALT EXTRACT 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2107943 POLIDEXIDE SULFATE CCN(CC)CC[N+](CC)(CC)CCOC1C(C(C(OC1OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)O)O)O)OCC(COC4C(OC(C(C4O)OCCN(CC)CC)O)COC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)OCCN(CC)CC)O)O)OCCN(CC)CC)O)OCCN(CC)CC)O)O)O)O)CO)O)O.[O-]S(=O)(=O)[O-] "tensor([ 0.0424, 0.1080, -0.1497, 0.2969, 0.1081, -0.1410, -0.1366, 0.0488, -0.0984, 0.2672, 0.3302, 0.1189, 0.0292, -0.0066, -0.0936, -0.0671, -0.1604, 0.1762, 0.1387, -0.2900, -0.2029, 0.1518, -0.0436, 0.0776, 0.1778, -0.0073, -0.0839, 0.1096, 0.0031, 0.0668, -0.5294, -0.0527])" CHEMBL2107948 PARAFORMALDEHYDE C=O "tensor([ -1.6056, 0.5611, 1.2734, 3.4007, -0.1368, -0.2090, -2.1835, 2.3077, 2.1433, -0.5828, -2.6988, 0.4641, 4.9235, 1.6479, -2.4485, -0.9524, -2.7537, 3.4929, -0.2241, -2.3506, -2.9198, 5.2050, -1.2212, 0.5931, 1.9698, -4.6671, -3.3668, 4.3457, 1.7221, -1.7843, -23.2697, 0.5849])" CHEMBL2107951 MALTODEXTRIN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2107991 GELATIN SPONGE, ABSORBABLE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2107994 SILVER PROTEIN, MILD 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108021 BESILESOMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108027 DULAGLUTIDE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108035 INCOBOTULINUMTOXINA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108041 OCRELIZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108073 PANCREATIN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108074 PANCRELIPASE C1CC2C(C(C1O2)C(=O)[O-])C(=O)[O-].[Na+].[Na+] "tensor([-0.2215, -0.1267, -0.0700, 0.4519, -0.1797, -0.1850, -0.1523, 0.4101, 0.2953, -0.1822, -0.6191, 0.3898, 0.4420, 0.2701, -0.5383, -0.3196, -0.4245, 0.5557, 0.0397, -0.4087, -0.5680, 0.7512, -0.3582, 0.0686, 0.3246, -0.7802, -0.3251, 0.6310, 0.5585, -0.0442, -3.4716, 0.0712])" CHEMBL2108078 PARATHYROID HORMONE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108106 TOCOPHERSOLAN CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)CCC(=O)OCCO)C "tensor([-0.1377, 0.1142, 0.0784, 0.3614, 0.0288, -0.0244, 0.1638, 0.1595, 0.3399, 0.2434, -0.1942, -0.1286, 0.3023, 0.1597, -0.1122, -0.0087, -0.4382, 0.2558, -0.2083, -0.3506, 0.1751, 0.3604, -0.1642, -0.0092, 0.1439, -0.3073, -0.4354, 0.1328, 0.0589, 0.0650, -1.7578, 0.0691])" CHEMBL2108110 THROMBIN C1=CC2=C(C=C1N)SC3=CC(=N)C=CC3=N2.Cl "tensor([-0.2259, -0.0953, 0.8140, -0.1553, 0.3157, 0.1058, 0.3779, 0.1070, -0.0373, 0.0761, -0.4861, 0.2480, 0.5849, 0.4132, -0.3047, 0.0585, -0.2022, 0.3906, -0.0546, -0.1415, -0.2331, 0.5371, -0.1383, -0.0896, 0.2046, -0.5742, 0.1070, 0.7764, 0.2998, -0.4345, -2.6261, 0.0246])" CHEMBL2108117 SITOSTEROLS CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(C)C "tensor([-0.0603, 0.0863, -0.2938, 0.2421, -0.1881, -0.0285, -0.0148, 0.3586, 0.1549, 0.3073, -0.3441, 0.3647, 0.2240, 0.0895, -0.2852, -0.0172, -0.2369, 0.2718, -0.2885, -0.4526, -0.3833, 0.4464, -0.1047, 0.0787, 0.1594, -0.4869, -0.2490, 0.4212, 0.1369, 0.1353, -2.6001, 0.1392])" CHEMBL2108122 PENTASTARCH 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108129 SARUPLASE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108139 POVIDONE C=CN1CCCC1=O "tensor([-0.5628, 0.0513, 0.0692, 0.9078, -0.2226, -0.1105, -0.3360, 0.6262, 0.5840, -0.0972, -0.5128, 0.1449, 1.0783, 0.3760, -0.8001, -0.3388, -0.8601, 1.0154, -0.2299, -0.7195, -0.7558, 1.1837, -0.3347, 0.2313, 0.5002, -1.0941, -0.9660, 1.1311, 0.5668, -0.3995, -5.6891, 0.2139])" CHEMBL2108147 STREPTOKINASE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108148 THROMBOPLASTIN CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC6=CN=CN6)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCC(=O)N)NC(=O)C7CCCN7C(=O)C(C(C)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCSC)NC(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C8CCCN8C(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC9=CNC1=CC=CC=C19)NC(=O)C(CCSC)N "tensor([ 0.0625, 0.0258, 0.1069, 0.0221, 0.1020, -0.0752, -0.0302, 0.1333, 0.1351, 0.0558, -0.0735, 0.1015, -0.0791, 0.0294, -0.0733, 0.0796, -0.0695, 0.0174, -0.0260, -0.1689, -0.0446, -0.0510, -0.0536, 0.0073, 0.1621, 0.0619, -0.1401, -0.0300, -0.0005, 0.0921, -0.0844, -0.1046])" CHEMBL2108184 CROFELEMER CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)N "tensor([ 0.0332, 0.0741, 0.2019, 0.1285, 0.0666, -0.0538, -0.1159, 0.1602, 0.1881, 0.1125, -0.1117, 0.0353, 0.0888, -0.0009, -0.0525, 0.1170, -0.2741, 0.0172, -0.1261, -0.0996, -0.0009, 0.1112, -0.1009, 0.0031, 0.2602, -0.0567, -0.2659, 0.0197, -0.0565, -0.0115, -0.6805, -0.0486])" CHEMBL2108185 CORIFOLLITROPIN ALFA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108200 DIMETHICONE C[Si](C)(C)O[Si](C)(C)C "tensor([-0.6208, 0.3544, 0.0701, 0.9704, 0.2608, 0.0233, -1.0485, 1.0148, 0.5464, 0.1465, -0.6615, -0.5250, 1.7642, 0.5087, -0.7097, -0.1917, -0.4677, 0.8281, -0.2616, -1.1859, -0.7750, 2.0359, -0.5534, -0.1753, 0.1597, -0.7592, -0.3774, 1.1742, 0.6767, -0.5015, -8.4945, -0.0612])" CHEMBL2108201 DEXTRANOMER 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108214 AGALSIDASE ALFA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108222 ALOXIPRIN CC(=O)OC1=CC=CC=C1C(=O)O.[O-2].[O-2].[O-2].[Al+3].[Al+3] "tensor([ 0.2891, 0.4507, -0.5184, 0.2180, 0.6956, 0.6469, -0.3016, -0.2645, 0.3361, 0.6767, -0.5631, 0.8180, 0.5542, 0.2789, -0.4242, 0.4758, -1.3800, -0.8456, -0.0765, -0.2145, -1.1890, 0.6005, -0.7684, 1.2200, 0.1561, -0.5654, 0.1383, 0.5549, 0.8783, -0.2188, -3.3206, 0.1862])" CHEMBL2108232 COAL TAR 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108234 COD LIVER OIL 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108236 CAPSICUM 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108245 CREOSOTE CARBONATE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108247 CLOVE OIL 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108250 ANISTREPLASE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108265 CASCARA SAGRADA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108268 CELLULOSE, OXIDIZED 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108278 ETEPLIRSEN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108282 CATRIDECACOG 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108290 EPOETIN THETA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108304 ALIPOGENE TIPARVOVEC CNCC(C1=CC(=C(C=C1)O)O)O "tensor([-0.3827, 0.1314, 0.3393, 0.4884, -0.0079, -0.1665, -0.2127, 0.7241, 0.4658, -0.0247, -0.7379, -0.0226, 1.1778, 0.4285, -0.4581, -0.2417, -0.6892, 0.6729, -0.5558, -0.8310, -0.3105, 1.3157, -0.3641, -0.1339, 0.1532, -0.9182, -0.3799, 0.9480, 0.5260, 0.0490, -5.8239, 0.3294])" CHEMBL2108311 ASFOTASE ALFA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108334 EPTACOG ALFA (ACTIVATED) 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108336 LIXISENATIDE CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NCC(=O)NCC(=O)N3CCCC3C(=O)NC(CO)C(=O)NC(CO)C(=O)NCC(=O)NC(C)C(=O)N4CCCC4C(=O)N5CCCC5C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CC8=CNC=N8)N "tensor([ 0.0250, 0.0058, 0.0686, 0.0601, 0.0863, -0.0565, -0.0242, 0.1273, 0.1259, 0.0743, -0.0454, 0.0720, -0.0699, 0.0186, -0.0614, 0.0764, -0.0648, 0.0019, -0.0648, -0.1674, -0.0308, -0.1072, -0.0380, 0.0085, 0.1556, 0.0554, -0.1567, 0.0074, -0.0168, 0.0533, -0.0981, -0.0898])" CHEMBL2108350 CONESTAT ALFA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108373 LAURETH 9 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108396 DEFIBROTIDE CC(C)C1=C(C=C(C(=C1)C2=NNC(=O)N2C3=CC4=C(C=C3)N(C=C4)C)O)OP(=O)(O)O "tensor([-1.5865e-03, 2.1007e-02, 5.4476e-02, 1.6955e-01, 5.1953e-02, -4.9146e-02, -1.6601e-01, 2.0839e-01, 1.7233e-01, 1.6979e-01, -5.0100e-01, -8.6801e-02, 5.6276e-01, 2.3936e-01, -1.0508e-01, 2.1472e-02, -2.6104e-01, 3.3007e-01, -1.2412e-01, -2.5186e-01, -8.0109e-02, 6.2103e-01, -9.3930e-02, -4.1858e-02, 2.5902e-02, -4.0154e-01, -1.9575e-01, 4.8944e-01, 2.0964e-01, 1.6648e-01, -2.3359e+00, 2.2842e-01])" CHEMBL2108427 MENOTROPINS CC(C)(C)CCCCC=O "tensor([-0.4235, 0.1081, -0.0351, 1.0528, -0.1275, -0.0895, -0.7306, 0.7885, 0.5908, 0.5165, -0.9087, -0.2692, 1.4194, 0.2489, -0.7108, -0.0981, -0.9874, 0.6134, -0.3839, -0.9345, -0.8034, 1.3507, -0.3941, -0.0101, 0.1627, -0.9677, -0.8631, 1.3279, 0.3873, -0.2739, -7.6872, 0.3478])" CHEMBL2108429 MEPOLIZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108446 GUAR GUM 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108448 HETASTARCH CC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)OC)O)O)OC4C(C(C(C(O4)CO)OC)O)OCCO)O)O)O)O "tensor([ 0.0756, 0.2020, -0.0249, 0.1763, 0.1556, -0.2841, -0.3093, 0.2390, -0.0038, 0.2790, -0.0530, 0.2142, 0.0955, 0.1471, -0.2049, -0.1000, -0.2879, 0.2112, -0.0034, -0.3945, -0.3842, 0.3461, 0.0559, 0.0220, 0.3067, -0.1185, -0.1893, 0.2281, 0.2479, 0.0857, -1.3941, -0.0102])" CHEMBL2108465 GINGER 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108492 INSULIN ZINC, EXTENDED 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108493 INSULIN ZINC, PROMPT 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108494 INTERFERON 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108506 INTERFERON ALFA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108508 INTERFERON ALFA-2A 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108510 INTERFERON BETA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108512 HEPATITIS B IMMUNE GLOBULIN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108518 GELATIN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108519 LIVER EXTRACT 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108535 POLYNOXYLIN C=O.C(=O)(N)N "tensor([-0.5508, 0.3209, 0.4221, 1.0420, -0.1405, -0.0526, -0.8688, 0.7133, 0.8279, -0.3565, -0.9219, -0.0841, 1.5300, 0.7855, -0.9422, -0.1267, -1.1428, 1.1163, 0.0176, -0.7932, -0.9383, 1.8953, -0.4766, 0.3082, 0.9024, -1.1944, -1.2113, 1.4393, 0.3368, -0.7957, -7.6629, -0.0167])" CHEMBL2108546 PEGASPARGASE CC1=CC(=C(C=C1)C(=O)C(=C)CN(C)C)C "tensor([-0.4051, 0.1885, 0.9820, 0.8913, 0.2504, -0.2103, -0.0533, 0.4421, 0.3045, 0.3592, -0.7914, 0.0818, 1.1030, 0.1211, -0.3416, 0.0910, -0.8428, 0.6298, -0.0396, -0.4983, 0.3131, 1.2933, -0.5273, -0.0895, 0.3383, -0.7156, -0.5439, 0.4116, 0.3179, 0.3041, -4.6339, 0.3487])" CHEMBL2108558 SENNA C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O "tensor([-0.0831, 0.0641, 0.0898, 0.0886, 0.1967, -0.0531, 0.0010, 0.1258, -0.0662, -0.0081, -0.2223, 0.1281, 0.1141, 0.1307, -0.0877, 0.0520, -0.0807, 0.1403, -0.0471, -0.0605, -0.0058, 0.1911, 0.0032, 0.0059, 0.2375, -0.1533, -0.0418, 0.0622, 0.1963, 0.1500, -0.5865, -0.0050])" CHEMBL2108570 ABOBOTULINUMTOXINA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108574 ANTITHROMBIN III HUMAN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108581 CATUMAXOMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108593 EPOETIN ZETA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108594 EPTOTERMIN ALFA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108597 FERRIC CARBOXYMALTOSE C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC(C(CO)O)C(C(C(=O)[O-])O)O)CO)CO)O)O)O)O.O.[OH-].[O-2].[Fe+3] "tensor([ 0.0894, 0.2514, -0.0525, 0.1100, 0.0914, -0.2116, -0.1733, -0.0243, 0.0655, 0.1061, -0.0384, 0.3252, 0.1582, 0.1861, -0.1706, -0.0844, -0.1559, 0.3090, -0.0323, -0.3632, -0.3388, 0.2409, 0.0223, 0.2095, 0.3193, -0.1453, -0.2169, 0.1436, 0.1429, 0.1136, -1.0800, -0.1148])" CHEMBL2108611 INOTUZUMAB OZOGAMICIN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108638 RAXIBACUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108659 TRIGLYCERIDES, MEDIUM-CHAIN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108667 YTTRIUM Y 90 IBRITUMOMAB TIUXETAN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108670 BEZLOTOXUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108675 DUPILUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108676 ELOSULFASE ALFA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108677 PEGINTERFERON BETA-1A 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108681 TILDRAKIZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108698 WITCH HAZEL 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108709 COLLAGENASE CLOSTRIDIUM HISTOLYTICUM 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108724 SEMAGLUTIDE CCC(C)C(C(=O)NC(C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(C(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(CC6=CN=CN6)N "tensor([ 0.0482, 0.0280, 0.1399, 0.0727, 0.0726, -0.0602, -0.0426, 0.1147, 0.1368, 0.0675, -0.0204, 0.0629, -0.0353, -0.0237, -0.0390, 0.0938, -0.1907, -0.0105, -0.1022, -0.0706, 0.0197, -0.0317, -0.0380, -0.0090, 0.2001, 0.0581, -0.1889, -0.0147, -0.0636, 0.0387, -0.1375, -0.0697])" CHEMBL2108726 TECHNETIUM TC 99M TILMANOCEPT 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108727 TALIMOGENE LAHERPAREPVEC 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108728 CALASPARGASE PEGOL 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108730 SARILUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108738 NIVOLUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108741 SIMETICONE CO[Si](C)(C)O[Si](C)(C)C.O=[Si]=O "tensor([-0.5389, 0.2660, -0.0362, 0.6918, 0.1314, 0.0930, -0.8180, 0.6579, 0.4736, 0.0737, -0.3244, -0.3651, 1.2614, 0.3218, -0.6288, -0.2129, -0.5950, 0.8056, -0.1028, -0.7930, -0.6626, 1.4201, -0.3506, -0.2004, 0.0989, -0.1939, -0.1464, 0.6559, 0.5632, -0.3417, -5.7372, -0.0848])" CHEMBL2108750 PEANUT OIL 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108751 PECTIN C1(C(C(OC(C1O)O)C(=O)O)O)O "tensor([-0.1122, 0.3241, 0.0356, 0.2424, 0.2266, -0.2995, -0.3188, 0.1249, 0.0483, -0.1711, -0.1419, 0.4252, 0.2757, 0.3962, -0.2261, -0.0753, -0.4023, 0.5370, 0.0983, -0.0641, -0.3443, 0.2576, -0.1635, 0.0162, 0.3294, -0.0545, -0.0609, 0.3448, 0.5429, -0.0905, -2.1254, 0.0488])" CHEMBL2108758 PEPPERMINT OIL CC1CCC2(CC1)C(CO2)C.CC1CCC(C(C1)O)C(C)C.CC1CCC(C(C1)OC(=O)C)C(C)C.CC1CCC(C(=O)C1)C(C)C.CC1CCC2=C(C1)OC=C2C.CC1CCC(=C(C)C)C(=O)C1 "tensor([ 0.1924, 0.2756, -0.1355, -0.0896, -0.1273, 0.3854, -0.0079, -0.0370, -0.2931, 0.6570, 0.0586, 0.3134, -0.0325, 0.1059, -0.1895, 0.5221, 0.2692, -0.1466, -0.0410, 0.0831, 0.3423, -0.1711, 0.4369, 0.3302, -0.2152, 0.4013, 0.0546, -0.2000, -0.0566, 0.2620, -1.8318, 0.1424])" CHEMBL2108775 PODOPHYLLUM RESIN COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O.COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O.COC1=CC(=CC(=C1OC)OC)C2C(C(C(C3=CC4=C(C=C23)OCO4)O)CO)C(=O)O.COC1=CC(=CC(=C1OC)OC)C2C(C(C(C3=CC4=C(C=C23)OCO4)O)CO)C(=O)O "tensor([-0.0696, -0.0230, 0.2231, -0.1118, 0.3633, 0.0379, 0.0982, 0.0997, -0.0802, 0.1608, -0.1609, 0.0808, 0.0680, 0.1371, -0.1537, -0.1873, -0.1704, 0.1858, -0.0085, -0.2260, -0.1441, 0.2014, -0.0182, -0.1525, 0.1232, -0.0495, 0.2533, 0.0741, 0.1327, -0.0775, -0.4280, 0.0144])" CHEMBL2108780 POLYETHYLENE GLYCOL 4000 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108791 TENECTEPLASE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108800 INDIUM IN 111 CAPROMAB PENDETIDE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108806 BEMIPARIN SODIUM 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108809 SULESOMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108813 WAX, EMULSIFYING 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108832 ATTAPULGITE, ACTIVATED 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108834 BELLADONNA ROOT 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108862 SOMATORELIN CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)N)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)N "tensor([ 0.0175, -0.0530, 0.0240, 0.0719, 0.0631, -0.0833, 0.0559, 0.1348, 0.1193, 0.0280, -0.0864, 0.0999, -0.1149, 0.1254, -0.1676, 0.0513, 0.1416, 0.0638, 0.0962, -0.3393, -0.1171, -0.1181, -0.0287, 0.0210, 0.0680, 0.0787, -0.0273, 0.0566, 0.0591, 0.1650, -0.0910, -0.1529])" CHEMBL2108866 STARCH 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108878 THYROID C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)[O-])N.[Na+] "tensor([-0.1328, -0.0363, 0.3555, -0.0510, 0.1958, 0.1491, 0.2838, 0.0873, 0.0039, 0.0155, -0.3716, 0.2581, 0.3054, 0.1959, -0.2151, 0.0175, -0.2048, 0.3642, -0.1020, -0.1075, -0.0824, 0.4372, -0.0706, -0.1008, 0.2636, -0.4495, 0.0762, 0.5117, 0.1937, -0.2146, -1.7143, 0.0630])" CHEMBL2108880 SERRAPEPTASE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108888 AGALSIDASE BETA CCCCCCCC(=O)NC(CN1CCCC1)C(C2=CC3=C(C=C2)OCCO3)O.CCCCCCCC(=O)NC(CN1CCCC1)C(C2=CC3=C(C=C2)OCCO3)O.C(C(C(=O)O)O)(C(=O)O)O "tensor([-0.0306, -0.1132, 0.0172, 0.2500, -0.0187, -0.0254, 0.0459, 0.1253, 0.0189, 0.1866, 0.0425, 0.0145, 0.1605, 0.1148, -0.1550, 0.1203, -0.0290, 0.1235, 0.0279, -0.3809, -0.0039, 0.1039, 0.0909, 0.0531, 0.0566, -0.1394, -0.1435, 0.2029, 0.0652, 0.1588, -1.1173, 0.0445])" CHEMBL2108890 ALBUMIN, AGGREGATED 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108931 CRISANTASPASE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108938 CADEXOMER IODINE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108956 HYPROMELLOSE CC(COCC1C(C(C(C(O1)OC)OCC(C)O)OCC(C)O)OC2C(C(C(C(O2)COC)OC3C(C(C(C(O3)CO)OC)O)O)OC)OC)O "tensor([ 0.0632, 0.1980, -0.1414, 0.2407, 0.0525, -0.2184, -0.2081, 0.2159, -0.0052, 0.2589, 0.0563, 0.2578, 0.0985, 0.1151, -0.2177, -0.1472, -0.3210, 0.2346, 0.0421, -0.3406, -0.3840, 0.4281, 0.0241, 0.0072, 0.2957, -0.1407, -0.1494, 0.2641, 0.2425, 0.0957, -1.3490, 0.0109])" CHEMBL2108964 INSULIN, ISOPHANE CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)NC(CC(=O)N)C(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NC(C(C)O)C(=O)N8CCCC8C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)O)C(C)C)CC(C)C)CC9=CC=C(C=C9)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC2C=NC=N2)CO)NC(=O)C(CC(C)C)NC(=O)C(CC2C=NC=N2)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N)C(=O)NC(C(=O)NC(C(=O)N1)CO)C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)CN.[Zn] "tensor([ 0.0256, 0.0212, 0.1136, 0.0640, 0.0826, -0.0798, 0.0575, 0.1206, 0.1088, 0.0629, -0.0567, 0.1409, -0.0712, 0.0828, -0.0852, 0.0155, -0.0097, 0.0311, -0.0044, -0.1759, -0.0420, -0.0375, -0.0581, -0.0286, 0.1405, 0.0488, -0.0456, -0.0007, 0.0352, 0.1587, -0.0491, -0.1066])" CHEMBL2108968 INSULIN [INJECTION], BIPHASIC 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2108986 ARGIPRESSIN TANNATE C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N "tensor([-0.0520, -0.0392, 0.1969, 0.1983, 0.0084, -0.0667, 0.1811, 0.1297, 0.1693, 0.0085, -0.1454, 0.1455, 0.0409, 0.1866, -0.1673, -0.0366, -0.0034, 0.1300, 0.1210, -0.2562, -0.0894, 0.1040, -0.1456, -0.0006, 0.1194, -0.1152, -0.0948, 0.0772, 0.1132, 0.2172, -0.5780, -0.1209])" CHEMBL2108989 ASPARAGINASE C(C(C(=O)[O-])N)C(=O)N "tensor([-0.5001, -0.0842, -0.0069, 0.9270, -0.4423, -0.0945, -0.0499, 0.6657, 0.6098, -0.5590, -0.9377, 0.4622, 1.0047, 0.5842, -0.6615, -0.5692, -0.6156, 0.9052, -0.0335, -0.4213, -0.8988, 1.0465, -0.5615, 0.0172, 0.5916, -1.3859, -0.9250, 1.3573, 0.5935, -0.2678, -6.9071, 0.0107])" CHEMBL2108995 CARBOMER 910 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2109001 CARBOXYMETHYLCELLULOSE SODIUM CC(=O)O.C(C(C(C(C(C=O)O)O)O)O)O.[Na] "tensor([-0.1488, 0.2465, -0.0118, 0.5237, 0.0477, -0.3261, -0.4629, 0.5865, 0.2878, 0.2650, -0.3523, 0.1239, 0.7630, 0.3219, -0.5427, -0.2246, -0.5342, 0.3931, -0.2100, -0.7211, -0.6594, 0.8884, -0.0986, -0.0479, 0.2283, -0.4596, -0.4240, 0.8244, 0.4638, -0.0458, -4.4039, 0.0720])" CHEMBL2109005 CASTOR OIL CCCCCCC(CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC(CCCCCC)O)OC(=O)CCCCCCCC=CCC(CCCCCC)O)O "tensor([-1.0581e-01, -1.2312e-01, -2.1845e-01, 1.9435e-01, -1.5264e-01, 7.3804e-02, 5.0841e-02, 1.2757e-01, 1.0845e-01, 2.3494e-01, 3.5479e-03, -3.1602e-02, -1.1379e-02, -1.0381e-01, -1.5391e-01, 1.4650e-01, -2.2419e-01, 1.0141e-01, -2.2517e-01, -4.2445e-01, -2.0350e-01, 3.9842e-02, -4.5318e-04, 1.1882e-01, 1.4774e-01, -2.7137e-01, -3.9323e-01, 1.3961e-01, -7.2021e-02, -4.8118e-02, -1.1344e+00, 3.7762e-02])" CHEMBL2109016 ALUMINUM CHLOROHYDRATE O.O.[OH-].[OH-].[OH-].[OH-].[OH-].[Al+3].[Al+3].[Cl-] "tensor([ 1.9508, 2.4536, -1.8904, -1.0892, 0.0871, 0.3296, 0.4220, -0.9149, 0.0888, 2.3541, -0.8542, 4.7354, -2.8504, -1.0094, -0.3498, 2.6238, -1.9456, -2.8050, 0.2215, 0.7429, 0.1206, -0.6871, 1.0263, 1.3691, 1.5504, 3.5093, 2.0012, -0.7297, 0.6440, 1.5773, -6.9621, 3.3943])" CHEMBL2109027 BROMELAINS CCCC(C)C1(C(=O)NC(=O)N=C1[O-])CC.[Na+] "tensor([-1.6592e-01, 7.0982e-02, -1.0647e-01, 4.3543e-01, -9.1000e-02, 9.8314e-02, -4.1960e-01, 4.1652e-01, 9.3177e-02, 3.0477e-01, -6.1377e-01, 1.3000e-01, 6.2086e-01, 2.0603e-01, -5.6735e-01, 6.1080e-02, -4.0900e-01, 3.0254e-01, -2.0078e-01, -3.4057e-01, -1.5920e-01, 8.1792e-01, -1.7165e-01, 3.2293e-01, -8.5481e-02, -1.4249e-01, 1.7341e-03, 6.4899e-01, 1.2088e-01, -8.3822e-02, -4.9597e+00, 2.7029e-01])" CHEMBL2109033 CALCIUM POLYSTYRENE SULFONATE C=CC1=CC=CC=C1S(=O)(=O)[O-].[Ca+2] "tensor([-0.0794, 0.2411, 0.4588, 0.4204, -0.2401, -0.1640, -0.2100, 0.0624, 0.6306, -0.1338, -0.6415, 0.2293, 0.8976, 0.5137, -0.3877, -0.3987, -0.2817, 0.3735, -0.2615, -0.4236, -0.3507, 0.6468, -0.4012, 0.1866, 0.1535, -0.9651, -0.3974, 0.4200, 0.5589, 0.0403, -3.4027, 0.1297])" CHEMBL2109035 ICHTHAMMOL 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2109036 IGOVOMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2109038 IMCIROMAB PENTETATE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2109042 INFLUENZA VIRUS VACCINE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2109046 INSULIN, PROTAMINE ZINC 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2109047 INTERFERON ALFA-N3 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2109065 DROTRECOGIN ALFA (ACTIVATED) 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2109067 KALLIDINOGENASE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2109070 LACTOBACILLUS ACIDOPHILUS 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2109079 HYETELLOSE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2109092 EPOETIN BETA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2109093 EPOETIN DELTA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2109128 LENOGRASTIM 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2109134 MOLGRAMOSTIM 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2109152 MINERAL OIL 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2109158 PINE TAR 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2109171 DIBOTERMIN ALFA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2109181 NEBACUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2109188 FUSAFUNGINE CC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C "tensor([-1.7147e-01, 1.6430e-01, -1.5637e-01, 2.7495e-01, 4.7793e-02, -9.7473e-02, -5.3386e-02, 1.6224e-01, 9.1861e-02, 1.5309e-01, -3.0569e-01, 1.1767e-03, 2.4268e-01, 3.6213e-01, -1.8466e-01, -1.0309e-01, -1.9660e-02, 3.0921e-01, -4.3923e-02, -5.3009e-01, -1.5981e-01, 2.3637e-01, -2.5937e-01, 1.9194e-01, 5.8642e-02, -5.1463e-02, -8.8141e-02, 4.2363e-01, 2.0783e-01, 1.9067e-02, -1.5727e+00, 6.5749e-02])" CHEMBL2109198 METHYLCELLULOSE COCC1C(C(C(C(O1)OC2C(OC(C(C2OC)OC)OC)COC)OC)OC)OC "tensor([-0.0027, 0.2519, -0.0941, 0.3617, 0.1428, -0.2257, -0.3828, 0.2702, 0.0625, 0.2373, -0.1110, 0.1453, 0.2637, 0.1771, -0.3179, -0.2167, -0.4498, 0.3746, 0.1201, -0.4360, -0.5263, 0.7352, -0.0590, 0.0368, 0.3014, -0.1619, -0.1478, 0.3668, 0.2852, 0.0558, -2.3072, -0.0112])" CHEMBL2109228 MAGNESIUM ASPARTATE C(C(C(=O)O)N)C(=O)[O-].C(C(C(=O)O)N)C(=O)[O-].[Mg+2] "tensor([-0.1978, -0.2126, -0.1461, 0.5548, -0.3850, -0.0655, 0.0171, 0.3647, 0.3152, -0.3604, -0.2992, 0.3292, 0.4966, 0.2893, -0.3252, -0.4157, -0.1855, 0.4529, 0.0805, -0.2040, -0.4624, 0.4352, -0.4197, -0.0827, 0.1602, -0.8192, -0.2826, 0.7357, 0.4563, -0.0760, -3.1171, 0.0166])" CHEMBL2109287 TECHNETIUM TC 99M NOFETUMOMAB MERPENTAN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2109524 SULESOMAB TC 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2109540 ALIROCUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2109624 CAPLACIZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2109882 TRISILICATE O=[Si](O)O[Si](O)(O)O[Si](=O)O "tensor([-0.2126, -0.0756, -0.1979, 0.0700, -0.1939, 0.0080, 0.0385, 0.0765, 0.0602, 0.0646, 0.0817, -0.2681, 0.2705, -0.0125, -0.0949, 0.1036, 0.0914, -0.0211, 0.0818, 0.2101, 0.1055, 0.1372, 0.0449, -0.2208, -0.0233, 0.9564, 0.0991, -0.2254, -0.1994, -0.1875, -0.0531, -0.1528])" CHEMBL2110367 TRIMETHOPRIM SULFATE COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.O=S(=O)(O)O "tensor([-0.0344, 0.1180, 0.5020, -0.0607, 0.2066, 0.1916, 0.2279, 0.1096, -0.0893, 0.3753, -0.3939, 0.1528, 0.2248, 0.1072, -0.2625, -0.1239, -0.3095, 0.2533, 0.0409, -0.1222, -0.0611, 0.3268, -0.1017, 0.0342, -0.0865, 0.0365, 0.1679, -0.0485, 0.0805, -0.0084, -1.7037, 0.1072])" CHEMBL2110368 BETHANIDINE SULFATE C/N=C(\NC)NCc1ccccc1.C/N=C(\NC)NCc1ccccc1.O=S(=O)(O)O "tensor([-0.1377, 0.1643, 0.0642, 0.3683, 0.2613, -0.1719, -0.4549, 0.3546, 0.1866, 0.1443, -0.3024, -0.1687, 0.3284, 0.2933, -0.3075, -0.1606, -0.2803, 0.3096, -0.0233, -0.4620, -0.5804, 0.5725, -0.0783, -0.0580, 0.0245, -0.0144, -0.0522, 0.2399, 0.1937, 0.0493, -2.3201, -0.2579])" CHEMBL2110372 RANITIDINE HYDROCHLORIDE CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.Cl "tensor([-0.1498, 0.1678, 0.5401, 0.5932, 0.0116, -0.1846, -0.2611, 0.4167, 0.2001, 0.1135, -0.2433, 0.0365, 0.6983, -0.0239, -0.3837, -0.1050, -0.5701, 0.3085, -0.0782, -0.4516, -0.1335, 0.8916, -0.2402, -0.0151, 0.2758, -0.5063, -0.4064, 0.3463, 0.2015, 0.0238, -3.3476, 0.0599])" CHEMBL2110551 TECHNETIUM PENTETATE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2110552 TECHNETIUM SESTAMIBI 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2110553 GALLIUM CITRATE C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ga+3] "tensor([-0.1871, -0.3045, 0.2759, 0.7328, -0.0442, -0.0347, -0.3149, 0.2118, 0.5213, -0.2514, -0.6698, 0.0997, 0.6368, 0.4204, -0.4112, -0.6228, -0.3486, 0.3531, -0.0480, -0.2956, -0.4801, 0.4049, 0.0660, 0.0075, 0.2438, -1.0750, -0.4386, 0.8652, 0.2890, -0.1874, -4.3715, -0.0140])" CHEMBL2110554 TECHNETIUM ETIDRONATE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2110555 TECHNETIUM MEBROFENIN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2110556 INDIUM PENTETREOTIDE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2110557 RUBIDIUM CHLORIDE [Cl-].[Rb+] "tensor([-1.1789, 1.3996, -1.0788, 0.0192, -0.8354, -0.3963, -2.7115, -0.1790, -2.5284, 2.5005, -1.5518, 0.5960, 1.9593, 1.4541, 1.1984, -1.0695, -0.7296, -0.1399, 0.2229, 1.3584, 0.1373, -0.3824, 0.7976, -2.2879, 1.8649, 0.2558, -0.4483, -2.2510, 1.4889, -1.0115, 0.9333, 0.5050])" CHEMBL2110558 TECHNETIUM BICISATE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2110559 TECHNETIUM PYROPHOSPHATE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2110560 YTTERBIUM PENTETATE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2110561 SAMARIUM LEXIDRONAM PENTASODIUM 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2110562 CHLORMERODRIN COC(CNC(=O)N)C[Hg]Cl "tensor([-0.4072, 0.4423, 0.1867, 0.7000, 0.2475, -0.1609, -0.9130, 0.8145, 0.5364, 0.1062, -0.7368, -0.2535, 1.0959, 0.4091, -0.6280, -0.1147, -0.7559, 0.8061, -0.3396, -1.1507, -0.7856, 1.4321, -0.5841, 0.2278, 0.4140, -0.6232, -0.6244, 1.0093, 0.2608, -0.4142, -6.9688, 0.0282])" CHEMBL2110563 CYANOCOBALAMIN CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3] "tensor([-0.0436, 0.0064, 0.1139, 0.2517, 0.1372, -0.0421, -0.1018, 0.0724, 0.2017, 0.1256, -0.3494, 0.0408, 0.1331, 0.1385, -0.0093, -0.0530, -0.1174, 0.0827, -0.0572, -0.1420, 0.0203, -0.0516, -0.1113, -0.0325, 0.1361, -0.0277, -0.1080, 0.1437, -0.0078, 0.0883, -0.6716, 0.0484])" CHEMBL2110564 TECHNETIUM LIDOFENIN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2110565 TECHNETIUM OXIDRONATE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2110566 TECHNETIUM TETROFOSMIN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2110568 CHROMIC PHOSPHATE [O-]P(=O)([O-])[O-].[Cr+3] "tensor([ 0.2712, -0.0799, -0.0809, 0.0741, 0.1890, 0.2259, -0.4259, -1.0871, 0.2391, 0.0917, -0.0352, 0.0104, 0.4138, 0.1498, -0.0557, 0.2334, 0.3371, -0.0829, -0.2914, -0.1081, -0.0340, 0.4477, 0.0981, 0.5216, -0.0989, 0.5713, 0.4574, -0.8898, 0.0040, 0.1729, 0.2121, -0.1027])" CHEMBL2110570 TECHNETIUM GLUCEPTATE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2110571 SODIUM PERTECHNETATE [O-][Tc](=O)(=O)=O.[Na+] "tensor([-0.2584, -0.2956, -0.1176, 0.1849, -0.0166, 0.1945, -0.1709, -0.0316, 0.2139, -0.2831, 0.1282, -0.2483, 0.1621, -0.1398, -0.1912, 0.1025, 0.1521, -0.2175, 0.0413, 0.2190, -0.0031, 0.2704, -0.2033, -0.1810, -0.1370, 1.0025, 0.2179, -0.4866, -0.1492, -0.1367, 0.1036, -0.1104])" CHEMBL2110572 TECHNETIUM SUCCIMER 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2110573 INDIUM OXYQUINOLINE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2110574 CHROMIC ACID O[Cr](=O)(=O)O "tensor([-0.0496, -0.0142, 0.0825, 0.2132, 0.2686, -0.0417, -0.1045, 0.3863, 0.6511, -0.3277, -0.3050, -0.1449, -0.2625, 0.0191, -0.6987, -0.0176, -0.0929, 0.2253, -0.0580, -0.4590, -0.2954, 0.4518, -0.2371, -0.0317, -0.1711, 1.1478, 0.2900, -0.1990, -0.1722, -0.0581, -3.3118, 0.2583])" CHEMBL2110575 TECHNETIUM DISOFENIN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2110576 TECHNETIUM MEDRONATE CCCCCCC(=O)O "tensor([-0.3960, -0.1244, 0.0781, 1.1428, -0.6557, -0.1214, -0.6585, 0.9352, 0.3669, 0.5441, -0.9610, -0.0761, 1.5691, 0.4847, -0.8511, 0.2205, -0.5615, 0.4491, -0.2851, -0.9051, -0.4446, 1.3620, 0.1029, 0.3936, 0.0680, -1.1488, -0.9264, 1.7428, 0.3987, -0.2558, -8.9912, 0.5310])" CHEMBL2110588 ELIGLUSTAT CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2 "tensor([-0.1959, -0.0733, 0.1234, 0.4001, -0.1048, -0.0447, -0.0873, 0.3184, 0.1006, 0.2898, -0.1880, -0.0646, 0.5213, 0.0822, -0.2973, 0.0806, -0.1601, 0.1531, -0.0648, -0.4970, -0.0566, 0.3665, 0.0753, 0.1111, 0.0720, -0.4467, -0.3167, 0.4838, 0.0939, 0.0758, -2.6814, 0.1214])" CHEMBL2110653 TECHNETIUM TEBOROXIME 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2110674 HYALURONATE CC(=O)N[C@@H]1C[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](C(=O)O)O[C@@H](O)[C@H](O)[C@H]1O "tensor([-0.0560, -0.0445, 0.0029, 0.4795, 0.1648, -0.1509, -0.1440, 0.1855, -0.0942, 0.2630, -0.2780, -0.0073, 0.5086, 0.2351, -0.3404, -0.0871, -0.3160, 0.0893, 0.0394, -0.4049, -0.4672, 0.5930, 0.0320, -0.0998, -0.0040, -0.5196, -0.2653, 0.6075, 0.4847, -0.2807, -2.7557, 0.0134])" CHEMBL2110725 VINFLUNINE CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[C@@H](C(C)(F)F)CN(Cc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 "tensor([ 0.0051, 0.2255, 0.0829, 0.1537, -0.0950, -0.0304, -0.0384, 0.1583, 0.0780, 0.1198, -0.0189, 0.0762, 0.2211, 0.1329, -0.2073, 0.0789, -0.2392, -0.0343, -0.0447, -0.2896, 0.0057, 0.2207, -0.0940, 0.1066, 0.1233, -0.1442, -0.1222, 0.1575, 0.1522, -0.0018, -1.1958, 0.1407])" CHEMBL2110732 DACOMITINIB COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1 "tensor([ 0.0371, 0.0112, 0.1972, 0.0613, 0.2488, -0.0055, -0.1099, 0.3371, 0.0199, 0.1951, -0.4533, -0.0384, 0.3599, 0.0822, -0.1843, -0.0137, -0.3148, 0.2768, -0.0395, -0.3192, -0.4736, 0.5072, -0.1538, -0.0246, 0.0181, -0.3472, -0.0125, 0.4772, 0.1590, -0.3975, -2.1839, 0.1196])" CHEMBL2110771 AMBUTONIUM CC[N+](C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1 "tensor([ 3.0954e-02, -5.8445e-02, -3.6134e-02, 2.0996e-01, -2.0328e-01, 2.1607e-02, -3.7004e-01, 3.5901e-01, 8.6375e-02, 7.1137e-03, -4.9441e-01, 9.1884e-02, 8.0768e-01, 2.7526e-01, -2.9760e-01, 7.7973e-02, -5.5602e-04, 9.6535e-02, 1.5017e-01, -2.1156e-01, -1.9395e-01, 6.4387e-01, -5.3576e-02, 1.3763e-01, 5.0699e-02, -6.3707e-01, -2.8516e-01, 5.5001e-01, 1.6288e-01, -5.2923e-03, -3.4153e+00, 1.7484e-01])" CHEMBL2110774 CHLORPHENOXAMINE CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1 "tensor([-0.2648, -0.0640, -0.0182, 0.1183, 0.0488, 0.0702, -0.4085, 0.4154, 0.1125, -0.1362, -0.4641, -0.2296, 0.7845, 0.2936, -0.3474, -0.0604, -0.3593, 0.3707, -0.1195, -0.3805, -0.3755, 0.9518, -0.3338, 0.0212, 0.1824, -0.5142, -0.2080, 0.4660, 0.2064, -0.0919, -3.5653, 0.0852])" CHEMBL2110805 EMEPRONIUM CC[N+](C)(C)C(C)CC(c1ccccc1)c1ccccc1 "tensor([ 0.0728, 0.2603, 0.4175, 0.2803, -0.2471, -0.0958, -0.1148, 0.3205, 0.2058, 0.1475, -0.4729, 0.2289, 0.8212, 0.3036, -0.2268, 0.0933, -0.1452, 0.1220, 0.0242, -0.3389, -0.0700, 0.8788, -0.1591, 0.1511, 0.0511, -0.7580, -0.3476, 0.3395, 0.2332, 0.2200, -3.7640, 0.1827])" CHEMBL2110816 BUTRIPTYLINE CC(CC1c2ccccc2CCc2ccccc21)CN(C)C "tensor([-0.0833, 0.3249, 0.6674, 0.4171, -0.1896, -0.0358, 0.0214, 0.4227, 0.3789, 0.1952, -0.4680, 0.1481, 0.7569, 0.1795, -0.2485, -0.0471, -0.3774, 0.1635, -0.1593, -0.3218, -0.0189, 0.8862, -0.2626, 0.0403, 0.1234, -0.7864, -0.4805, 0.2048, 0.4077, 0.2027, -3.3887, 0.1717])" CHEMBL2110824 BUSERELIN CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 "tensor([ 0.0190, 0.1371, 0.3392, 0.0848, 0.0070, -0.0495, -0.0064, 0.1419, 0.1096, 0.1322, -0.1614, 0.0028, 0.0898, 0.0272, -0.0326, 0.0449, -0.3703, 0.0367, -0.1430, 0.0170, 0.0971, 0.2521, -0.0076, 0.0292, 0.2345, -0.0605, -0.2639, 0.0073, -0.0490, 0.0873, -0.7599, 0.0102])" CHEMBL2110848 LACHESINE CC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1 "tensor([ 0.0628, 0.0153, -0.0366, 0.1835, -0.1465, -0.0436, -0.4236, 0.3225, 0.0403, 0.0166, -0.4281, 0.0635, 0.7664, 0.2636, -0.3138, 0.1481, -0.1244, 0.1304, 0.1610, -0.2274, -0.1437, 0.7443, -0.1039, 0.2143, 0.1470, -0.5046, -0.2625, 0.5146, 0.0867, -0.0521, -3.2559, 0.1445])" CHEMBL2110900 DAPOXETINE CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1 "tensor([ 0.0039, -0.0927, 0.4580, 0.1068, 0.1147, 0.0993, -0.0328, 0.2440, 0.1801, 0.1179, -0.5769, -0.1133, 0.6595, 0.2854, -0.2100, -0.1240, -0.2813, 0.2615, 0.0476, -0.2023, -0.3954, 0.8892, -0.2809, -0.0405, -0.1342, -0.6804, -0.1172, 0.4544, 0.3993, -0.5479, -3.2267, 0.1177])" CHEMBL2110914 FERROUS CITRATE C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.[Fe+2] "tensor([-0.2598, -0.2250, 0.2750, 0.7663, -0.1083, -0.0269, -0.3132, 0.3686, 0.4874, -0.2603, -0.6917, 0.1173, 0.6631, 0.3490, -0.3966, -0.5446, -0.3420, 0.3584, 0.0565, -0.2191, -0.5200, 0.3718, -0.0407, -0.0363, 0.2796, -0.9820, -0.5420, 0.9231, 0.2660, -0.2034, -4.3809, -0.0334])" CHEMBL2110926 ETAFEDRINE CCN(C)C(C)C(O)c1ccccc1 "tensor([-4.5017e-03, 3.0086e-01, 3.9482e-01, 5.4805e-01, -2.7337e-01, -1.9339e-01, -3.8023e-01, 5.2112e-01, 2.1924e-01, 3.0051e-01, -6.0093e-01, 1.5852e-01, 1.1631e+00, 4.8268e-01, -4.3820e-01, 1.2380e-01, -3.0884e-01, 3.3752e-01, -2.2754e-02, -5.3688e-01, -1.8907e-01, 1.2117e+00, -1.0413e-01, 2.9923e-01, 1.0134e-01, -7.9824e-01, -5.0141e-01, 8.2995e-01, 2.9306e-01, 1.0873e-01, -5.7141e+00, 2.7656e-01])" CHEMBL2110948 POLDINE C[N+]1(C)CCCC1COC(=O)C(O)(c1ccccc1)c1ccccc1 "tensor([-0.1231, -0.0360, -0.0167, 0.1432, 0.1046, -0.0065, -0.4228, 0.3971, 0.1425, -0.0281, -0.4629, -0.1585, 0.6189, 0.2505, -0.2829, -0.0423, -0.2066, 0.2577, -0.0126, -0.3466, -0.3072, 0.7103, -0.3376, 0.0983, 0.0990, -0.4708, -0.2039, 0.3172, 0.1868, -0.1067, -2.9914, 0.0069])" CHEMBL2111018 TECHNETIUM EXAMETAZIME 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2111030 PROTHIPENDYL CN(C)CCCN1c2ccccc2Sc2cccnc21 "tensor([ 0.1293, 0.0469, 0.3851, 0.1492, 0.1873, -0.0400, -0.0063, 0.5292, 0.1520, 0.2632, -0.5774, -0.0774, 0.7558, 0.2932, -0.3413, -0.2149, -0.4148, 0.3075, 0.1070, -0.3956, -0.7602, 0.7286, -0.3338, 0.1100, -0.2499, -0.5469, -0.0141, 0.7047, 0.2989, -1.0517, -3.7487, 0.0883])" CHEMBL2111100 MIFAMURTIDE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(N)=O)OC(=O)CCCCCCCCCCCCCCC "tensor([-0.0890, -0.0632, -0.0826, 0.2190, -0.1453, 0.0092, -0.0969, 0.1182, 0.0607, 0.1589, 0.0028, -0.2276, 0.0662, -0.1210, -0.1518, 0.1977, -0.2362, 0.0830, -0.0633, -0.2263, -0.0908, 0.0318, 0.0064, 0.1683, 0.0953, -0.0849, -0.2686, 0.1676, -0.1792, -0.1051, -0.8101, 0.0326])" CHEMBL2111101 PIMAVANSERIN CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1 "tensor([-0.1264, 0.1567, 0.5011, 0.2567, 0.0775, -0.0103, 0.0645, 0.2979, 0.0279, 0.1764, -0.2020, 0.0413, 0.5338, 0.0960, -0.1792, 0.0373, -0.3427, 0.2699, -0.1035, -0.4026, -0.1374, 0.5989, -0.1599, -0.0088, 0.2224, -0.4249, -0.2200, 0.4030, 0.0805, -0.2392, -2.3418, 0.1268])" CHEMBL2111107 SUGAMMADEX O=C(O)CCSC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CSCCC(=O)O)O[C@H](O[C@@H]4[C@@H](CSCCC(=O)O)O[C@H](O[C@@H]5[C@@H](CSCCC(=O)O)O[C@H](O[C@@H]6[C@@H](CSCCC(=O)O)O[C@H](O[C@@H]7[C@@H](CSCCC(=O)O)O[C@H](O[C@@H]8[C@@H](CSCCC(=O)O)O[C@H](O[C@@H]9[C@@H](CSCCC(=O)O)O[C@H](O[C@H]1[C@H](O)C2O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O "tensor([-0.0610, -0.1364, -0.1421, 0.4110, 0.0981, 0.0805, 0.1048, -0.0628, -0.2189, 0.2333, 0.2063, 0.1037, -0.0424, -0.0827, -0.0164, 0.0162, -0.0606, -0.1999, 0.3060, -0.0762, -0.1038, -0.1110, 0.0753, -0.1897, 0.0812, -0.1310, -0.0110, 0.0881, 0.0340, -0.2051, 0.2063, -0.2003])" CHEMBL2111112 VERNAKALANT COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC "tensor([-8.1617e-02, 8.0795e-02, 1.5684e-01, 4.3507e-01, 6.0412e-02, 1.3163e-02, -1.3986e-01, 3.7049e-01, 4.0884e-02, 2.4485e-01, -3.9213e-01, -1.2740e-01, 4.4217e-01, 3.9502e-02, -3.0510e-01, -4.9308e-02, -4.3903e-01, 3.6365e-01, 5.9499e-03, -5.3664e-01, -5.0839e-01, 6.0970e-01, -1.5401e-01, 1.4791e-03, 3.5274e-02, -4.8978e-01, -6.7765e-02, 5.7304e-01, 1.9458e-01, -6.1962e-01, -2.9101e+00, 2.1919e-01])" CHEMBL2111129 INDIUM PENTETATE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2111131 TECHNETIUM MERTIATIDE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2111157 DIPIPANONE CCC(=O)C(CC(C)N1CCCCC1)(c1ccccc1)c1ccccc1 "tensor([-0.0472, -0.0895, -0.1139, 0.1897, -0.2288, -0.0151, -0.2148, 0.3731, 0.1058, 0.0421, -0.4162, 0.0806, 0.7085, 0.2387, -0.2781, 0.0095, -0.1036, 0.1762, -0.0966, -0.1612, -0.1715, 0.5092, -0.0642, 0.1467, -0.0308, -0.5251, -0.2994, 0.5289, 0.1765, 0.0183, -3.0004, 0.2025])" CHEMBL2111187 RADIUM DICHLORIDE [Cl-].[Cl-].[Ra+2] "tensor([ 1.9733, 0.2602, 1.1188, -1.8232, -1.5827, -0.0860, -3.0937, -0.0588, -2.2045, 1.1000, -2.3517, -0.5687, 1.7785, 3.9919, 2.3185, -1.0389, 2.0193, 1.4448, 1.8840, 1.7090, 0.4547, -1.3550, -2.6478, -0.0210, -0.3565, -0.9421, 1.4621, -2.1564, 0.3543, 0.2043, 0.1918, 1.9456])" CHEMBL2111286 RANITIDINE BISMUTH CITRATE CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Bi+3] "tensor([-0.0061, 0.0900, 0.3133, 0.4697, -0.0061, -0.0960, -0.1909, 0.0502, 0.2017, 0.0951, -0.2490, 0.0988, 0.5647, 0.1017, -0.1853, -0.0936, -0.4110, 0.1733, -0.1072, -0.2218, -0.1210, 0.5157, -0.0964, 0.1331, 0.1408, -0.2937, -0.1904, 0.2762, 0.0858, 0.0108, -1.9917, 0.0270])" CHEMBL2111290 TESAMORELIN ACETATE CCC=CCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(C(C)CC)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)N.CC(=O)O "tensor([-0.0026, -0.0565, 0.0113, 0.0826, 0.0718, -0.0760, 0.0704, 0.1237, 0.1237, 0.0296, -0.0851, 0.0920, -0.1236, 0.1431, -0.1839, 0.0453, 0.1907, 0.0736, 0.1375, -0.3747, -0.1355, -0.1271, -0.0313, 0.0232, 0.0378, 0.0849, -0.0067, 0.0501, 0.0813, 0.1997, -0.0846, -0.1698])" CHEMBL211456 EPHEDRINE CN[C@@H](C)[C@H](O)c1ccccc1 "tensor([-0.2718, 0.1288, 0.4566, 0.5784, -0.0345, -0.3245, -0.3428, 0.6237, 0.5016, -0.0959, -0.7767, -0.2425, 1.4101, 0.3203, -0.4818, -0.0126, -0.5938, 0.3508, -0.4888, -0.7119, -0.5049, 1.2318, -0.4137, 0.0507, -0.1932, -1.0621, -0.7714, 0.8549, 0.8185, -0.0717, -6.2724, 0.3435])" CHEMBL211471 NEOSTIGMINE METHYLSULFATE CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.COS(=O)(=O)[O-] "tensor([-0.4378, 0.2999, -0.0430, 0.3365, 0.2557, 0.1215, -0.4823, 0.3454, 0.3039, 0.1140, -0.5425, -0.3180, 0.5069, 0.2706, -0.3615, -0.1562, -0.4444, 0.4867, -0.2135, -0.5217, -0.3904, 0.7829, -0.5098, 0.1024, 0.1072, -0.0751, -0.0619, 0.3857, 0.2069, -0.2977, -3.3319, -0.1153])" CHEMBL2134724 IPRATROPIUM BROMIDE CC(C)[N+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2.O.[Br-] "tensor([-0.2406, 0.3877, 0.1515, 0.3272, -0.0969, -0.0818, -0.5283, 0.3784, 0.1308, 0.0878, -0.3593, 0.0081, 0.5962, 0.1172, -0.1718, 0.1361, -0.1708, 0.3622, -0.1004, -0.4194, -0.0313, 0.6617, -0.0666, -0.0673, 0.2878, -0.5316, -0.4483, 0.3401, 0.2624, -0.0381, -2.8184, 0.1433])" CHEMBL2135460 TERLIPRESSIN NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O "tensor([-0.0116, -0.0484, 0.1669, 0.1985, 0.0332, -0.0521, 0.1144, 0.0347, 0.1303, -0.0547, 0.0254, -0.0005, -0.0063, 0.0866, -0.0989, -0.0506, -0.0577, 0.0542, 0.0428, -0.1691, -0.0060, 0.1128, 0.0089, -0.0315, 0.0474, 0.0078, -0.0731, 0.0308, 0.1332, 0.1461, -0.3650, -0.0201])" CHEMBL2138684 FROVATRIPTAN SUCCINATE CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1.O.O=C(O)CCC(=O)O "tensor([-0.1721, 0.0673, 0.4171, 0.4434, -0.0843, -0.0448, -0.0993, 0.3342, 0.2582, -0.0846, -0.4597, -0.0934, 0.4918, 0.0147, -0.2633, 0.0033, -0.3710, 0.3072, -0.1831, -0.3490, -0.0694, 0.6372, -0.1101, -0.0227, 0.0523, -0.3930, -0.4601, 0.3434, 0.2545, -0.0120, -2.7082, 0.1171])" CHEMBL2141296 IXAZOMIB CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O "tensor([-2.6356e-01, -3.1726e-03, 2.0710e-02, 2.2099e-01, -8.5641e-02, -1.3382e-01, -3.6071e-01, 5.4451e-01, 1.1544e-01, -5.5722e-02, -4.9323e-01, 7.6899e-02, 7.0316e-01, 1.2851e-01, -4.4300e-01, 2.0603e-02, -4.2792e-01, 2.1864e-01, -3.0319e-01, -3.6055e-01, -3.4148e-01, 7.2535e-01, -1.0009e-01, 5.4534e-02, 2.2208e-01, -3.8749e-01, -2.4297e-01, 6.3139e-01, 3.1147e-01, -2.4747e-02, -3.2142e+00, 1.8057e-01])" CHEMBL2142890 ACEGLUMATE CC(=O)NC(CCC(=O)O)C(=O)O "tensor([-3.7909e-01, 4.6627e-03, 9.9687e-02, 8.5344e-01, -4.0006e-03, -1.5093e-01, -5.8537e-01, 7.6162e-01, 4.8446e-01, 3.0846e-01, -8.2358e-01, -1.2267e-01, 1.0515e+00, 5.0816e-01, -6.5365e-01, -1.8501e-01, -4.4355e-01, 4.0168e-01, -6.1068e-02, -8.3046e-01, -6.8745e-01, 9.3518e-01, -2.9074e-01, -1.3014e-02, 1.3777e-01, -6.1512e-01, -5.2244e-01, 1.1742e+00, 5.1783e-01, -1.3380e-01, -5.8380e+00, 1.5536e-01])" CHEMBL2145077 IVABRADINE HYDROCHLORIDE COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2.Cl "tensor([-0.2152, 0.1469, 0.2941, 0.3417, 0.1397, 0.0723, 0.1304, 0.3167, 0.0858, 0.2152, -0.2295, -0.0070, 0.3631, 0.1450, -0.1788, -0.2142, -0.3197, 0.2467, -0.0737, -0.3739, -0.1370, 0.5224, -0.1286, -0.1016, 0.1394, -0.3945, -0.0467, 0.3533, 0.1946, -0.1775, -2.0149, 0.0991])" CHEMBL2146063 CHLORTETRACYCLINE HYDROCHLORIDE CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12.Cl "tensor([-0.2631, 0.0136, -0.0026, 0.3132, 0.2554, -0.0845, -0.2188, 0.2960, 0.0792, -0.0401, -0.4661, -0.0125, 0.4871, 0.0932, -0.1287, -0.0038, -0.1979, 0.2710, -0.2120, -0.2920, -0.1925, 0.4292, -0.1453, 0.1514, 0.1637, -0.1254, -0.0323, 0.3166, 0.2110, -0.2026, -2.0915, 0.0783])" CHEMBL2146083 QUININE BISULFATE C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O=S(=O)(O)O.O=S(=O)(O)O "tensor([-0.2346, 0.1013, -0.0583, 0.2798, 0.0660, -0.1119, -0.1647, 0.3215, 0.0714, 0.1033, -0.2535, 0.1374, 0.2137, 0.0465, -0.2765, -0.1216, -0.2178, 0.2401, 0.0439, -0.2134, -0.2658, 0.2822, -0.0550, 0.0712, 0.2964, -0.1058, -0.1823, 0.2354, 0.1055, -0.0397, -1.1821, -0.0601])" CHEMBL2146088 QUININE DIHYDROCHLORIDE C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.Cl.Cl "tensor([-2.2159e-01, 1.5335e-01, -2.3431e-02, 3.3181e-01, 1.7321e-01, -1.5187e-01, -2.3802e-01, 4.0182e-01, 5.5389e-02, 1.8903e-01, -3.7451e-01, 2.7496e-01, 1.8740e-01, 3.7171e-02, -2.8732e-01, -1.7276e-01, -2.8460e-01, 3.0832e-01, 1.0394e-03, -3.0313e-01, -4.0099e-01, 3.5221e-01, -1.0159e-01, 1.0812e-01, 3.9035e-01, -2.8596e-01, -2.1743e-01, 2.7281e-01, 1.7537e-01, 2.4603e-02, -1.6255e+00, -7.1486e-03])" CHEMBL2146102 EPHEDRINE HYDROCHLORIDE CN[C@@H](C)[C@H](O)c1ccccc1.Cl "tensor([-0.2286, 0.1027, 0.0416, 0.6450, 0.2227, -0.4659, -0.6527, 0.7053, 0.3034, 0.1675, -0.8257, -0.0119, 0.9778, 0.2149, -0.5579, -0.0790, -0.6321, 0.4881, -0.4241, -0.8254, -0.7990, 1.0596, -0.2879, 0.0494, 0.0638, -0.7490, -0.5840, 0.9966, 0.7178, -0.0898, -5.7726, 0.3046])" CHEMBL2146121 CALCIUM [CaH2] "tensor([ -3.7281, 1.3454, 2.5088, 4.7719, 0.4955, 1.6088, -4.8013, 4.4352, 5.0389, 1.0496, -4.7107, -0.3097, 9.3555, 3.4568, -4.5004, -0.5627, -3.9369, 5.5929, -2.1319, -4.7228, -4.4901, 9.0973, -0.8072, 0.8973, 1.3439, -6.7848, -4.5040, 6.2613, 4.0343, -3.5403, -29.7703, 2.7155])" CHEMBL2146123 METHACYCLINE HYDROCHLORIDE C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.Cl "tensor([-0.2481, -0.1367, 0.0950, 0.2304, 0.2096, -0.0641, -0.3318, 0.1822, 0.0051, -0.0553, -0.4745, 0.1911, 0.4031, 0.1960, -0.2902, -0.0518, -0.1078, 0.1652, 0.0601, -0.0730, -0.0872, 0.0777, -0.2353, 0.1243, 0.2011, -0.2790, -0.1260, 0.2477, 0.0155, -0.0971, -1.2150, -0.0663])" CHEMBL2146124 CEFUROXIME SODIUM CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1.[Na+] "tensor([-0.1560, 0.0759, -0.0204, 0.2627, 0.1585, -0.0988, -0.4289, 0.3344, 0.1453, 0.0172, -0.4745, -0.0728, 0.5706, 0.2155, -0.2011, -0.0586, -0.3842, 0.2352, -0.0471, -0.2993, -0.2211, 0.5203, -0.3781, 0.1839, 0.1671, -0.1054, -0.1263, 0.4527, 0.0597, -0.1559, -2.4020, 0.0424])" CHEMBL2146133 ESOMEPRAZOLE MAGNESIUM COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Mg+2] "tensor([-0.1337, 0.1608, 0.3942, 0.1943, 0.2400, -0.0517, -0.0172, 0.1972, 0.2289, 0.2403, -0.3778, -0.1387, 0.3341, 0.0682, -0.1791, -0.0583, -0.3071, 0.2072, -0.1316, -0.2734, 0.0186, 0.3211, -0.3364, -0.0084, 0.1198, -0.1169, 0.0424, -0.0025, 0.1929, 0.2498, -1.3805, -0.0351])" CHEMBL2146140 ESOMEPRAZOLE STRONTIUM COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.O.O.O.O.[Sr+2] "tensor([-1.1164e-01, 1.4511e-01, 3.7359e-01, 1.6803e-01, 2.3922e-01, -2.0585e-02, -2.1479e-02, 1.9102e-01, 2.4181e-01, 2.2206e-01, -2.8795e-01, -1.2775e-01, 2.7906e-01, 1.5457e-02, -2.1787e-01, -2.2788e-02, -2.9203e-01, 2.1621e-01, -1.2521e-01, -2.8393e-01, 1.6909e-02, 2.9571e-01, -2.5061e-01, -1.0976e-03, 1.1872e-01, -1.0132e-01, 7.8585e-03, 5.6151e-03, 1.4004e-01, 2.1667e-01, -1.2655e+00, -8.1370e-02])" CHEMBL2146146 ATROPINE SULFATE CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2.O=S(=O)(O)O "tensor([-2.0800e-01, 1.7647e-01, 1.7416e-01, 3.8286e-01, 6.5088e-02, -6.7938e-03, -3.1805e-01, 4.4377e-01, 1.5992e-01, 1.1159e-01, -3.7368e-01, -8.6045e-02, 4.9080e-01, 1.1267e-01, -2.2874e-01, -1.0144e-01, -3.4696e-01, 2.3939e-01, -5.4574e-02, -3.7623e-01, -2.4174e-01, 7.4847e-01, -2.5061e-01, 6.2659e-03, 2.2973e-01, -3.8194e-01, -3.0861e-01, 2.4356e-01, 1.8645e-01, -1.3650e-01, -2.8313e+00, 1.1394e-03])" CHEMBL2146161 MIKAMYCIN CC1=C\[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC\C=C\1.CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O "tensor([-0.0445, 0.1251, 0.1905, 0.1803, 0.0059, -0.0185, 0.0234, 0.0755, 0.0263, 0.1694, -0.2185, -0.0335, 0.1001, 0.1282, -0.0698, -0.0075, -0.1946, 0.0373, -0.0372, -0.0058, -0.0264, 0.1372, -0.0493, 0.0496, 0.1021, -0.0837, -0.1096, 0.0300, 0.0518, 0.1617, -0.6117, -0.0116])" CHEMBL2146883 COBIMETINIB O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1 "tensor([ 0.0043, -0.1479, -0.0264, -0.1480, 0.0845, 0.0861, 0.1620, -0.0559, -0.1040, 0.0539, -0.1001, -0.1417, -0.0005, 0.1467, -0.0258, -0.0951, 0.0469, 0.0247, -0.0642, 0.0580, -0.0262, 0.0178, 0.1123, -0.1194, 0.0109, 0.1472, 0.1028, 0.0509, -0.0317, -0.1426, 0.0741, 0.0810])" CHEMBL215645 RIVASTIGMINE TARTRATE CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1.O=C(O)C(O)C(O)C(=O)O "tensor([ 0.0051, 0.1777, -0.0402, 0.4054, -0.0338, -0.2217, -0.4698, 0.3586, 0.0755, 0.3051, -0.4697, 0.1793, 0.4823, 0.2040, -0.2899, 0.0061, -0.5036, 0.1919, -0.0232, -0.0930, -0.1774, 0.6511, -0.0684, 0.1367, 0.3088, -0.0974, -0.1306, 0.6059, 0.0440, -0.0309, -2.7225, 0.1363])" CHEMBL2159122 ELUXADOLINE COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2nc(-c3ccccc3)c[nH]2)cc1C(=O)O "tensor([-0.0322, 0.0627, 0.4347, 0.2502, 0.1173, 0.0361, 0.0902, 0.1740, 0.0301, 0.0434, -0.4911, -0.0964, 0.3829, 0.1416, -0.0158, 0.0167, -0.3692, 0.1941, 0.0036, -0.0477, -0.1151, 0.5507, -0.1419, -0.0121, 0.0295, -0.3539, -0.0890, 0.1209, 0.1914, -0.1465, -1.6312, 0.1575])" CHEMBL21731 MAPROTILINE CNCCCC12CCC(c3ccccc31)c1ccccc12 "tensor([-0.1701, 0.0844, 0.3850, 0.3064, -0.1851, -0.0793, 0.0062, 0.4381, 0.4770, -0.0349, -0.5394, -0.0161, 0.8059, 0.2584, -0.2274, -0.2065, -0.3421, 0.2084, -0.3371, -0.3719, -0.2062, 0.7059, -0.2966, 0.0302, -0.1192, -0.7468, -0.4790, 0.3320, 0.3645, 0.1362, -3.5843, 0.1721])" CHEMBL218394 BOCEPREVIR CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C "tensor([-0.2812, 0.0435, -0.1103, 0.2172, 0.0776, -0.0370, -0.1336, 0.3704, 0.2130, 0.2202, -0.4513, -0.0134, 0.2604, 0.1863, -0.3594, 0.0216, -0.0361, 0.1976, -0.0024, -0.4318, -0.3069, 0.2121, -0.3066, 0.1045, 0.0902, -0.1435, -0.0580, 0.4917, 0.2521, 0.0852, -1.9550, -0.0270])" CHEMBL218490 DORZOLAMIDE CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 "tensor([ 0.1496, 0.2938, 0.2096, 0.3733, -0.1838, -0.2070, -0.1111, 0.6481, 0.0475, 0.3168, -0.5780, 0.1566, 0.8173, 0.1711, -0.5192, 0.0703, -0.3175, 0.2702, 0.1211, -0.5085, -0.5549, 0.6695, 0.1308, 0.2086, -0.0522, -0.4315, -0.1122, 0.9252, 0.1532, -0.4855, -4.1137, 0.1416])" CHEMBL218650 DELAMANID C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 "tensor([-7.4669e-02, 3.2519e-02, 2.0328e-01, 2.8576e-02, 1.6916e-01, -4.0616e-02, -9.2939e-04, 2.8233e-01, 2.7800e-02, 1.7644e-01, -3.3896e-01, -1.7420e-02, 3.4997e-01, 2.1282e-01, -2.6575e-01, -1.0115e-01, -3.3756e-01, 2.3537e-01, -8.9917e-02, -3.3967e-01, -3.5939e-01, 3.4458e-01, -1.4776e-01, -1.1020e-01, 7.0937e-02, -1.4041e-01, 8.4597e-02, 5.5804e-01, 1.0186e-01, -5.0607e-01, -1.8513e+00, 1.2054e-01])" CHEMBL21869 DIBROMSALAN O=C(Nc1ccc(Br)cc1)c1cc(Br)ccc1O "tensor([-0.0698, -0.2098, 0.1608, -0.3946, 0.1538, 0.0623, 0.1282, 0.0667, -0.2685, -0.1405, -0.3149, -0.0162, 0.1597, 0.0208, -0.0538, 0.1115, 0.0397, -0.0388, -0.0597, 0.1554, -0.0753, 0.1875, 0.0416, -0.2130, 0.0359, 0.3612, 0.3811, -0.0059, -0.0375, -0.2066, 0.0439, 0.1245])" CHEMBL219916 DOMPERIDONE O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1 "tensor([ 0.1273, -0.0192, 0.1011, -0.2488, 0.0951, -0.0652, 0.2178, 0.0600, -0.0787, 0.0576, 0.0303, 0.0500, -0.0217, 0.0182, -0.0750, 0.0466, 0.0070, -0.0329, 0.0408, -0.0962, -0.2477, 0.0737, 0.0668, -0.0443, -0.0704, 0.2380, 0.1365, 0.0255, -0.0768, -0.3057, 0.0658, -0.0662])" CHEMBL22 TRIMETHOPRIM COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC "tensor([-0.1489, 0.1350, 0.7191, 0.2276, 0.2423, -0.0281, 0.0731, 0.4394, 0.1388, 0.3298, -0.8204, 0.0392, 0.6898, 0.2243, -0.3818, -0.2806, -0.5861, 0.4359, -0.1200, -0.4542, -0.3349, 0.8396, -0.3481, -0.0063, 0.0548, -0.5358, -0.1309, 0.4509, 0.3019, -0.1453, -3.5027, 0.1942])" CHEMBL220491 BRINZOLAMIDE CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 "tensor([ 0.1830, 0.1693, 0.1676, 0.3672, -0.1376, -0.1399, -0.1505, 0.4839, 0.0898, 0.2809, -0.3287, 0.0712, 0.6533, 0.1392, -0.4213, 0.1450, -0.2743, 0.2941, 0.1872, -0.5231, -0.4128, 0.4795, 0.0578, 0.2044, 0.0256, -0.2964, -0.1973, 0.7874, 0.0337, -0.4602, -3.3889, 0.1222])" CHEMBL220492 TOPIRAMATE CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 "tensor([-0.0434, 0.1863, -0.0096, 0.4472, 0.0341, 0.0660, -0.1736, 0.1636, 0.1790, 0.3239, -0.5007, -0.1967, 0.6370, 0.3511, -0.2873, -0.0665, -0.4314, 0.3808, -0.0621, -0.4752, -0.3919, 0.5975, -0.0114, -0.0160, 0.1793, -0.3812, -0.4309, 0.8084, 0.1306, -0.4781, -3.3412, 0.1134])" CHEMBL2206196 PAROMOMYCIN SULFATE NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O.O=S(=O)(O)O "tensor([-0.1267, 0.0433, -0.1009, 0.2412, 0.1484, -0.0014, -0.0520, -0.0088, -0.0770, -0.0370, 0.1024, 0.1871, 0.0958, -0.0885, -0.2360, 0.0812, -0.1523, -0.1020, 0.0785, -0.0681, -0.1747, 0.0903, -0.0301, -0.2050, -0.0672, -0.3490, -0.0079, 0.0316, 0.1126, -0.1703, -0.7316, -0.1321])" CHEMBL22097 LORMETAZEPAM CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21 "tensor([-0.2628, 0.0142, 0.0290, 0.0494, 0.0835, -0.0419, -0.4804, 0.4492, 0.1234, -0.1359, -0.6689, -0.1446, 0.8016, 0.2812, -0.3531, -0.1932, -0.4895, 0.2701, -0.2463, -0.2068, -0.3224, 0.8814, -0.2496, 0.0269, 0.1804, -0.4040, -0.1867, 0.4467, 0.2164, -0.0762, -3.3656, 0.1671])" CHEMBL22108 DIMETHINDENE CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1 "tensor([-0.0323, 0.1216, 0.6462, 0.5032, -0.0920, -0.1265, 0.0057, 0.3711, 0.3746, 0.2416, -0.6021, 0.1389, 0.8964, 0.1946, -0.2355, -0.0397, -0.4582, 0.2390, -0.0283, -0.1974, 0.0504, 0.8666, -0.3580, 0.1215, -0.0189, -0.6812, -0.4407, 0.2912, 0.3158, 0.2752, -3.3775, 0.2006])" CHEMBL2216870 IDELALISIB CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1 "tensor([ 0.1947, 0.0601, 0.2091, -0.0152, -0.0624, -0.1338, 0.1212, 0.4298, -0.1333, 0.2135, -0.5992, 0.1992, 0.5162, 0.0472, -0.3208, 0.0711, -0.1695, 0.1527, 0.0751, -0.0210, -0.5640, 0.5267, 0.0080, 0.1916, -0.2611, -0.3852, -0.0483, 0.5954, 0.3354, -0.4596, -2.4368, 0.1767])" CHEMBL2218860 GADOBUTROL C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])C(CO)C(CO)O)CC(=O)[O-].[Gd+3] "tensor([-0.0859, 0.0341, -0.0650, 0.5925, -0.0137, 0.0733, -0.1403, -0.0703, 0.1231, 0.0694, 0.1768, 0.0351, 0.2681, 0.1221, -0.0637, -0.1149, -0.1190, 0.2583, 0.1948, -0.4460, -0.2873, 0.1595, -0.0969, 0.1604, 0.2851, -0.4378, -0.3795, 0.3606, -0.0177, -0.1151, -1.5610, -0.0430])" CHEMBL2218877 ERYTHROMYCIN ESTOLATE CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O "tensor([-0.1224, -0.1099, 0.0110, 0.0975, -0.0417, 0.0866, -0.0795, 0.0197, -0.0744, 0.2815, 0.1571, 0.0359, 0.1592, -0.0477, -0.2972, 0.3460, -0.0036, -0.1434, 0.0743, -0.0970, 0.0840, -0.0370, 0.1801, 0.1182, 0.0052, -0.0207, -0.0627, 0.1292, -0.0067, -0.0587, -1.1020, 0.1408])" CHEMBL2218878 TRIMETREXATE GLUCURONATE COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O "tensor([-1.4760e-01, 4.4998e-02, 3.6097e-01, 6.2084e-02, 2.4697e-01, 2.2036e-02, -5.0348e-02, 1.9713e-01, 4.6053e-02, 2.2783e-01, -4.1268e-01, -1.0633e-01, 3.3529e-01, 1.0590e-01, -2.7386e-01, -8.4231e-02, -3.1809e-01, 3.0442e-01, -2.4012e-02, -2.0111e-01, -2.2917e-01, 4.8532e-01, -2.2821e-01, -5.2197e-02, -6.4004e-03, -2.4002e-01, 5.9907e-02, 1.8498e-01, 1.5259e-01, -1.9171e-02, -1.7392e+00, 1.3831e-03])" CHEMBL2218885 VERTEPORFIN C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)c(CCC(=O)OC)c4C)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC.C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)OC)c(CCC(=O)O)c4C)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC "tensor([-0.0645, 0.1329, -0.0860, 0.2390, 0.0328, 0.0783, 0.1222, 0.1690, 0.1086, 0.0562, -0.4098, 0.1302, 0.0961, 0.0691, 0.0006, 0.0029, -0.1682, 0.1078, 0.0068, 0.1113, 0.1359, 0.0051, -0.1227, 0.1024, 0.1182, 0.0264, -0.0904, 0.0729, 0.0490, 0.1180, -0.2729, 0.1048])" CHEMBL2218894 FLUVASTATIN SODIUM CC(C)n1c(/C=C/C(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+] "tensor([-0.1133, 0.0401, 0.0207, 0.1628, 0.0803, -0.0807, -0.3434, 0.4081, 0.0931, 0.1086, -0.4860, 0.1602, 0.4268, 0.1412, -0.2169, -0.0284, -0.2743, 0.2255, -0.1972, -0.2852, -0.2860, 0.4510, -0.1275, -0.0295, 0.2898, -0.3600, -0.2019, 0.4480, 0.2319, 0.0123, -2.3528, 0.1681])" CHEMBL2218896 NABILONE CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21 "tensor([-0.1483, -0.0942, -0.1001, 0.2784, -0.1000, 0.0708, -0.2344, 0.3020, 0.1943, 0.1837, -0.4714, -0.1112, 0.5379, 0.2669, -0.2442, 0.0697, -0.2632, 0.1320, -0.1358, -0.2737, -0.0916, 0.3859, 0.1040, 0.0260, 0.1745, -0.3804, -0.3566, 0.6133, 0.0120, -0.0171, -2.9068, 0.1806])" CHEMBL2218908 COLISTIN SULFATE CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](CN[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](CN[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.O=S(=O)(O)O.O=S(=O)(O)O "tensor([ 0.0451, 0.0438, -0.0455, 0.0696, -0.0076, -0.0501, -0.1105, 0.1168, 0.0522, 0.0042, 0.0352, -0.0296, 0.0282, -0.0836, -0.0993, 0.0875, -0.0887, 0.0196, -0.1377, -0.1939, -0.0509, -0.0762, 0.0964, -0.0308, 0.1060, 0.0292, -0.1920, 0.0789, -0.0531, -0.0946, -0.2961, -0.0713])" CHEMBL2218913 CAPREOMYCIN SULFATE C[C@@H]1NC(=O)[C@@H](N)CNC(=O)[C@H](C2CCNC(=N)N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CNC(=O)CC(N)CCCN)NC1=O.N=C1NCCC([C@@H]2NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CNC(=O)CC(N)CCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC2=O)N1.O=S(=O)(O)O.O=S(=O)(O)O "tensor([-0.0260, 0.1508, -0.0047, 0.0093, 0.0288, -0.1134, -0.2428, 0.1956, 0.1300, 0.0127, -0.0918, -0.0484, 0.0510, -0.0179, -0.1642, 0.1000, -0.3306, 0.1533, -0.2065, -0.0753, -0.0764, 0.1035, 0.0302, 0.0094, 0.2292, 0.1579, -0.1716, 0.1522, -0.0966, -0.1396, -0.5731, -0.0817])" CHEMBL2218916 DURAPATITE O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[OH-] "tensor([ 0.1154, -0.5501, -0.2999, -0.0057, 0.5240, 0.5142, 0.2701, 0.0798, -0.3706, 0.5600, -0.3606, 0.1641, -0.7192, 0.0496, -0.5606, 0.0147, 0.1552, -0.6197, -0.2303, 0.4245, 1.0716, -0.5395, 0.3887, 0.8479, -0.2568, 0.8307, 0.7991, -0.1771, -0.1814, 0.0726, -0.6247, 0.4151])" CHEMBL2218917 CEVIMELINE HYDROCHLORIDE CC1OC2(CS1)CN1CCC2CC1.Cl.O "tensor([-1.1077e-01, 3.4139e-01, -1.9693e-02, 7.9867e-01, -6.7758e-02, -3.0249e-01, -6.3033e-01, 5.5809e-01, 2.6939e-01, 3.5057e-01, -4.0787e-01, 3.0738e-02, 9.9150e-01, 2.3026e-01, -4.0967e-01, -3.4857e-03, -8.0439e-01, 5.3740e-01, -2.3272e-01, -6.3090e-01, -5.5487e-01, 1.1656e+00, -2.0586e-01, 1.3616e-01, 3.0293e-01, -5.9221e-01, -5.1545e-01, 1.0022e+00, 1.3971e-01, -1.4100e-01, -5.0170e+00, 1.7017e-01])" CHEMBL2219414 ERAVACYCLINE DIHYDROCHLORIDE CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@H]3C[C@@H]12.Cl.Cl "tensor([-0.1093, 0.0280, -0.0315, 0.2277, 0.2486, -0.0285, -0.2657, 0.2767, 0.0169, 0.0868, -0.3442, -0.0241, 0.2779, 0.1237, -0.1437, -0.0414, -0.2307, 0.2706, -0.0963, -0.3098, -0.1574, 0.3216, -0.1920, 0.1537, 0.2052, -0.1279, -0.1056, 0.2786, 0.1088, -0.1495, -1.6929, 0.0655])" CHEMBL2219415 GADOTERATE MEGLUMINE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2219416 NALOXEGOL OXALATE C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5.O=C(O)C(=O)O "tensor([-0.0529, -0.0523, -0.1423, 0.4291, 0.0621, 0.1152, -0.0761, 0.0619, -0.0224, 0.1336, 0.2532, -0.0996, 0.1386, -0.0151, -0.1309, 0.0200, -0.1368, 0.1800, 0.2841, -0.3289, -0.1094, 0.2033, -0.0999, 0.1248, 0.2740, -0.2257, -0.2291, 0.2160, -0.1629, -0.1247, -0.7388, -0.0027])" CHEMBL2219418 NALOXEGOL C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5 "tensor([-0.0616, -0.0760, -0.1579, 0.4540, 0.0527, 0.1363, -0.0485, 0.0609, -0.0170, 0.1540, 0.2984, -0.1098, 0.1714, -0.0364, -0.1427, 0.0040, -0.1228, 0.2058, 0.2802, -0.3713, -0.1305, 0.2077, -0.0895, 0.1144, 0.2505, -0.3153, -0.2563, 0.2314, -0.1497, -0.1118, -0.8613, 0.0166])" CHEMBL2219425 ARIPIPRAZOLE LAUROXIL CCCCCCCCCCCC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21 "tensor([-0.1175, -0.1511, 0.2126, 0.3241, -0.0640, 0.0350, 0.1348, 0.1142, 0.0173, 0.2651, -0.0754, -0.0788, 0.3108, 0.0251, -0.2180, 0.0774, -0.2274, 0.1323, 0.0251, -0.3291, -0.0199, 0.2747, -0.0406, 0.1513, 0.0744, -0.3148, -0.2915, 0.3034, -0.0550, -0.1294, -1.6765, 0.1084])" CHEMBL2219536 MIPOMERSEN COCCO[C@H]1[C@@H](O)[C@H](COP(=O)(O)S[C@H]2[C@H](COP(=O)(O)S[C@H]3[C@H](COP(=O)(O)S[C@H]4[C@H](COP(=O)(O)S[C@H]5[C@@H](OCCOC)[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]5COP(=O)(O)S[C@H]5C[C@H](n6cc(C)c(N)nc6=O)O[C@@H]5COP(=O)(O)S[C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5COP(=O)(O)S[C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5COP(=O)(O)S[C@H]5C[C@H](n6cc(C)c(N)nc6=O)O[C@@H]5COP(=O)(O)S[C@H]5C[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]5COP(=O)(O)S[C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5COP(=O)(O)S[C@H]5C[C@H](n6cc(C)c(N)nc6=O)O[C@@H]5COP(=O)(O)S[C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5COP(=O)(O)S[C@H]5C[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]5COP(=O)(O)S[C@H]5C[C@H](n6cnc7c(N)ncnc76)O[C@@H]5COP(=O)(O)S[C@H]5[C@@H](OCCOC)[C@H](n6cc(C)c(N)nc6=O)O[C@@H]5COP(=O)(O)S[C@H]5[C@@H](OCCOC)[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5COP(=O)(O)S[C@H]5[C@@H](OCCOC)[C@H](n6cc(C)c(N)nc6=O)O[C@@H]5COP(=O)(O)S[C@H]5[C@@H](OCCOC)[C@H](n6cc(C)c(N)nc6=O)O[C@@H]5COP(=O)(O)S[C@H]5[C@@H](OCCOC)[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]5CO)O[C@H](n5cc(C)c(N)nc5=O)[C@H]4OCCOC)O[C@H](n4cnc5c(N)ncnc54)[C@H]3OCCOC)O[C@H](n3cc(C)c(N)nc3=O)[C@H]2OCCOC)O[C@@H]1n1cc(C)c(N)nc1=O "tensor([-0.0388, -0.0313, -0.1112, 0.1494, 0.0782, 0.0250, -0.0652, 0.1292, -0.0932, 0.1322, 0.0278, -0.0325, -0.0506, -0.1029, -0.1413, 0.0897, 0.0177, 0.0408, 0.2620, -0.1010, -0.0529, 0.0817, -0.0394, 0.0353, 0.1778, 0.0658, -0.0576, 0.0764, 0.0204, -0.0562, 0.0317, -0.0863])" CHEMBL221959 TOFACITINIB C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 "tensor([ 1.4656e-01, 3.2918e-01, 1.0443e-01, 4.1878e-01, 8.4328e-06, -2.9105e-02, -2.6295e-01, 4.1866e-01, 1.8236e-02, 2.2960e-01, -6.4541e-01, -1.4149e-01, 5.9429e-01, 1.6829e-01, -2.2136e-01, 1.3784e-01, -4.3027e-01, 4.9019e-01, 2.3443e-02, -2.8482e-01, -6.2216e-01, 7.5199e-01, -2.7876e-01, -5.4739e-02, -2.1012e-01, -3.2151e-01, -1.7426e-01, 6.6671e-01, 3.3651e-01, -2.8724e-01, -3.1357e+00, 2.3028e-01])" CHEMBL2219605 FERRIC CHLORIDE Cl[Fe](Cl)Cl "tensor([-0.0475, 0.3824, -0.4522, -0.7291, -0.9332, -0.2239, -0.4427, 0.0189, -0.8809, 1.7636, -0.8084, -0.2428, 0.5505, 0.3085, 0.6180, 0.1720, 0.0884, 0.3883, 0.4520, 0.2075, 0.1964, -0.0944, 0.4888, -0.7057, 0.4260, 0.9857, 0.0036, -0.8078, 0.0236, -0.0959, -0.6129, 0.1689])" CHEMBL2219640 STRONTIUM CHLORIDE [Cl-].[Cl-].[Sr+2] "tensor([ 2.1240, 0.4492, 1.1577, -1.5451, -1.6207, -0.0377, -3.1066, -0.1235, -2.2219, 1.1995, -2.3250, -0.6991, 1.7395, 3.9660, 2.3384, -0.8841, 2.1493, 1.4138, 1.8818, 1.7628, 0.2962, -1.3619, -2.7764, -0.0610, -0.2119, -0.9529, 1.5890, -2.0801, 0.4011, 0.1921, 0.1952, 1.8948])" CHEMBL2219642 MAGNESIUM CHLORIDE [Cl-].[Cl-].[Mg+2] "tensor([ 1.8711, 0.1627, 1.0703, -2.0718, -1.5414, -0.0253, -3.0901, -0.0442, -2.1861, 1.1426, -2.3657, -0.4240, 1.9087, 4.0240, 2.2452, -1.0498, 1.9738, 1.5060, 1.8847, 1.7064, 0.6128, -1.3299, -2.5105, 0.1457, -0.4172, -0.9221, 1.3360, -2.2239, 0.3300, 0.2477, 0.2018, 1.9346])" CHEMBL2219738 POTASSIUM SODIUM TARTRATE O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-].[K+].[Na+] "tensor([-0.0811, -0.0363, -0.0013, -0.2797, -0.0775, -0.0486, -0.1459, 0.0451, -0.1367, 0.0416, -0.0255, -0.1531, -0.0249, -0.0846, 0.0322, 0.0594, 0.0783, -0.1080, -0.1182, 0.1758, -0.0534, 0.0971, -0.2941, 0.0100, -0.0392, 0.4604, 0.2090, -0.3080, -0.0227, -0.0754, -0.0428, 0.0610])" CHEMBL2219740 CALCIUM GLUBIONATE O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.[Ca+2] "tensor([-0.0910, 0.0452, -0.0212, -0.1164, 0.2713, -0.0640, -0.0799, 0.0091, -0.2148, 0.2661, 0.0660, -0.1399, -0.1116, -0.2234, -0.1037, 0.0486, -0.0610, -0.1367, -0.1054, 0.0196, -0.1001, -0.0108, 0.1348, 0.0957, 0.0900, 0.0556, -0.0878, -0.1500, 0.0065, -0.1192, 0.1135, -0.0593])" CHEMBL2220427 ERYTHROMYCIN PROPIONATE CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C "tensor([-0.2274, -0.0654, 0.1222, 0.1478, 0.1003, -0.0091, -0.1557, 0.1230, 0.0352, 0.1922, 0.0638, -0.0076, 0.2838, -0.0016, -0.3080, 0.2248, -0.0971, -0.1174, 0.0248, -0.1508, -0.0588, 0.1082, 0.0165, -0.0030, 0.0782, -0.1976, -0.0599, 0.2430, 0.1571, -0.1171, -1.1863, 0.1256])" CHEMBL2220442 FLUVASTATIN CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 "tensor([-9.3307e-02, -3.6941e-02, -6.4742e-03, 2.7816e-02, -9.5421e-04, -3.7114e-02, -2.9278e-01, 4.1362e-01, 1.0738e-01, 8.2298e-03, -4.4894e-01, 1.0454e-01, 5.5290e-01, 2.0697e-01, -2.5443e-01, -6.2119e-02, -2.3697e-01, 1.7379e-01, -1.8389e-01, -2.2489e-01, -2.8574e-01, 5.0653e-01, -8.1548e-02, -3.7515e-02, 2.1388e-01, -4.3313e-01, -2.5829e-01, 4.2276e-01, 2.4228e-01, 2.3608e-02, -2.4489e+00, 1.5331e-01])" CHEMBL2221249 COLISTIN CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](CN[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](CN[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O "tensor([ 0.0544, 0.0501, -0.0426, 0.0679, 0.0054, -0.0475, -0.1137, 0.1203, 0.0465, 0.0093, 0.0362, -0.0201, 0.0162, -0.0824, -0.0914, 0.0884, -0.0872, 0.0145, -0.1592, -0.2138, -0.0541, -0.0845, 0.0901, -0.0294, 0.1145, 0.0047, -0.2019, 0.0802, -0.0441, -0.0979, -0.3293, -0.0604])" CHEMBL2221250 CAPREOMYCIN C[C@@H]1NC(=O)[C@@H](N)CNC(=O)[C@H](C2CCNC(=N)N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CNC(=O)CC(N)CCCN)NC1=O.N=C1NCCC([C@@H]2NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CNC(=O)CC(N)CCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC2=O)N1 "tensor([-0.0191, 0.1749, 0.0051, -0.0026, 0.0507, -0.1144, -0.2585, 0.2074, 0.1327, 0.0254, -0.1089, -0.0363, 0.0328, -0.0144, -0.1586, 0.1063, -0.3538, 0.1621, -0.2494, -0.0963, -0.0904, 0.1075, 0.0144, 0.0189, 0.2503, 0.1281, -0.1818, 0.1680, -0.0894, -0.1435, -0.6600, -0.0682])" CHEMBL2221312 GADOXETIC ACID [H+].[H+].CCOC1=CC=C(C=C1)CC(CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Gd+3] "tensor([-0.0047, 0.0134, -0.1127, 0.1072, -0.2197, 0.1381, 0.1227, -0.1525, -0.1976, 0.2236, 0.1539, 0.2003, 0.1281, 0.1037, 0.0698, -0.0656, -0.0517, 0.0976, 0.2873, 0.0129, -0.0736, -0.0623, 0.2324, 0.0146, 0.0642, -0.0698, 0.0142, 0.1447, -0.0400, -0.1992, 0.0450, 0.0158])" CHEMBL22242 REMOXIPRIDE CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC "tensor([-1.1510e-01, 8.6392e-03, -7.3429e-02, 2.7279e-01, -3.5440e-02, -3.5754e-02, -3.8831e-01, 4.3276e-01, 1.0908e-01, 2.0591e-01, -3.5973e-01, 2.1387e-02, 6.5744e-01, 2.5821e-01, -5.0773e-01, 5.1888e-02, -2.4411e-01, 2.8132e-01, -6.0320e-02, -4.1670e-01, 2.0227e-03, 6.4722e-01, 4.3163e-02, 1.8461e-01, 3.3025e-01, -4.0059e-01, -3.4569e-01, 7.1884e-01, 1.4544e-01, -1.1160e-01, -3.5648e+00, 1.8439e-01])" CHEMBL222559 TIPRANAVIR CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 "tensor([-7.4994e-02, -8.4568e-04, 4.8642e-01, 2.1934e-01, -4.7941e-02, 8.2495e-03, 1.1690e-01, 2.5108e-01, 9.0987e-02, 1.2935e-01, -4.7551e-01, 9.3441e-02, 4.7104e-01, 4.2906e-02, -2.5780e-01, 7.3174e-03, -2.3854e-01, 7.3483e-02, 1.0139e-02, -5.9200e-02, 7.4137e-02, 3.2729e-01, -7.5241e-02, 3.2725e-02, -8.0514e-02, -2.3284e-01, -1.4063e-01, 2.6603e-01, 1.1489e-01, -1.3896e-01, -1.7451e+00, 2.1454e-01])" CHEMBL222645 FLOXACILLIN Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 "tensor([-0.1827, 0.0233, 0.4070, 0.2958, 0.0677, -0.1325, 0.0745, 0.3136, 0.2457, 0.3047, -0.4231, 0.0651, 0.4973, 0.2545, -0.1765, -0.0515, -0.3251, 0.2371, -0.0870, -0.3462, 0.0273, 0.5077, -0.3462, 0.0559, 0.1044, -0.3757, -0.2802, 0.2316, 0.6004, 0.1408, -2.4255, 0.1994])" CHEMBL222813 ZANAMIVIR CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO "tensor([-0.3147, 0.1609, 0.0611, 0.4244, 0.1149, -0.2358, -0.4089, 0.4904, 0.1494, 0.1412, -0.5210, 0.0637, 0.6212, 0.1998, -0.4993, -0.0500, -0.2962, 0.1213, -0.1171, -0.5420, -0.3527, 0.5122, -0.0961, -0.0444, 0.1169, -0.3080, -0.2362, 0.6248, 0.3795, -0.0982, -3.1731, -0.1266])" CHEMBL222863 OUABAIN C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O "tensor([-0.1451, 0.0646, 0.0103, 0.2416, 0.1011, -0.1741, -0.2768, 0.3079, -0.0676, 0.2825, -0.2642, 0.0746, 0.2586, 0.0741, -0.3296, -0.0181, -0.2892, 0.1528, -0.0153, -0.4135, -0.2691, 0.2204, -0.1370, 0.0423, -0.0063, -0.2234, -0.1157, 0.2486, 0.2638, -0.0730, -1.6787, 0.1412])" CHEMBL223228 EFAVIRENZ O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1 "tensor([-0.1330, 0.1636, 0.1116, -0.2009, 0.1096, -0.0056, 0.1449, 0.1443, -0.1968, 0.0005, -0.0251, 0.1741, 0.0669, -0.1286, 0.1499, 0.0917, 0.0115, -0.1794, -0.3950, -0.0454, -0.2234, -0.0183, -0.0813, 0.0143, 0.1263, 0.4051, 0.1822, -0.0849, 0.0122, -0.3364, 0.0313, -0.0113])" CHEMBL224325 CHLORQUINALDOL Cc1ccc2c(Cl)cc(Cl)c(O)c2n1 "tensor([-0.5237, -0.0731, 1.0990, 0.5900, 0.2310, -0.1733, 0.1310, 0.3869, 0.3909, 0.3985, -0.8647, -0.0406, 1.2607, 0.3034, -0.5765, -0.1383, -0.8182, 0.6472, -0.2169, -0.4889, 0.4951, 1.6351, -0.4378, -0.2737, 0.2521, -1.0244, -0.6139, 0.4784, 0.5538, 0.3447, -5.3533, 0.4344])" CHEMBL225071 RALTITREXED Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1 "tensor([-0.1214, -0.0811, 0.1574, 0.2046, 0.0555, -0.0048, -0.1724, 0.3467, -0.0131, 0.0167, -0.4332, -0.0076, 0.5253, 0.1590, -0.3397, -0.1184, -0.2502, 0.1294, 0.0358, -0.2711, -0.3447, 0.5033, -0.0195, -0.0638, 0.1473, -0.2538, -0.1129, 0.5310, 0.2177, -0.3079, -2.2211, 0.1210])" CHEMBL225072 PEMETREXED Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 "tensor([-0.1881, -0.0510, 0.2283, 0.2321, 0.1323, 0.0282, 0.0930, 0.2074, 0.2022, -0.1972, -0.1582, 0.0018, 0.1996, 0.1027, -0.2331, -0.1008, -0.2403, 0.0946, -0.0283, -0.1296, 0.0669, 0.3188, -0.0365, -0.0261, 0.0799, -0.1004, -0.1153, -0.0193, 0.1770, 0.1857, -1.3051, 0.1324])" CHEMBL2251240 SCOPOLAMINE HYDROBROMIDE Br.CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21.O.O.O "tensor([-0.2623, 0.2661, 0.1369, -0.0173, 0.2179, 0.1687, -0.0264, 0.0658, 0.0009, 0.0358, -0.0626, -0.0332, 0.0293, -0.1248, -0.0895, 0.0826, -0.1271, 0.1102, -0.0138, -0.1203, -0.2093, 0.1898, -0.0400, 0.0516, 0.0382, -0.0580, -0.0772, -0.2930, 0.1159, 0.0153, -0.6853, -0.1938])" CHEMBL227529 ALOGLIPTIN BENZOATE Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O.O=C(O)c1ccccc1 "tensor([-0.1798, 0.1390, 0.2507, 0.1996, -0.1396, -0.1421, -0.0890, 0.3616, 0.2864, -0.0631, -0.3189, -0.0818, 0.4467, 0.2161, -0.2990, 0.0098, -0.3166, 0.1662, -0.1920, -0.2224, -0.0078, 0.4851, -0.3075, 0.1006, 0.0257, -0.2462, -0.2328, 0.2598, 0.2881, -0.0078, -2.1159, 0.0843])" CHEMBL229128 MEPHENESIN Cc1ccccc1OCC(O)CO "tensor([-0.4425, 0.3613, 1.1611, 0.8022, -0.1290, -0.3102, 0.1016, 0.5151, 0.7105, 0.5306, -0.6398, 0.1218, 1.1914, 0.4464, -0.5779, -0.2632, -0.8129, 0.5376, -0.3890, -0.6846, 0.2208, 1.2933, -0.7808, -0.1394, 0.1578, -1.0219, -0.7441, 0.5101, 0.8310, 0.3026, -5.8216, 0.3574])" CHEMBL23 DILTIAZEM COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 "tensor([-0.0644, 0.1179, 0.2787, 0.1529, 0.1302, 0.0265, -0.0072, 0.3321, 0.0295, 0.1650, -0.4003, -0.0664, 0.5433, 0.3147, -0.2064, -0.1270, -0.4075, 0.2029, 0.0616, -0.2285, -0.5690, 0.5969, -0.2505, 0.0151, 0.0152, -0.3597, 0.1524, 0.5997, -0.0170, -0.7683, -2.4756, -0.0587])" CHEMBL2303613 CEFODIZIME CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1 "tensor([ 0.0483, 0.1211, 0.0266, 0.2297, 0.1662, -0.0432, -0.1381, 0.3993, 0.0579, 0.0706, -0.5260, -0.0072, 0.4669, 0.1173, -0.1330, -0.0323, -0.3645, 0.2316, 0.0881, -0.2133, -0.3817, 0.3513, -0.2173, 0.1361, 0.0346, -0.0870, -0.0790, 0.3956, 0.0403, -0.2867, -1.9079, 0.0538])" CHEMBL2303617 SPARTEINE SULFATE C1CCN2C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]2C1.O.O.O.O.O.O=S(=O)(O)O "tensor([-0.2764, 0.0504, -0.0419, 0.4642, -0.0427, 0.0280, -0.0788, 0.2990, 0.1098, -0.0466, 0.1274, 0.0591, 0.1541, -0.1651, -0.3568, -0.0087, -0.2349, 0.3568, 0.0670, -0.5545, -0.3424, 0.3338, 0.0506, 0.1098, 0.3922, -0.3761, -0.5900, 0.2751, -0.0287, -0.2240, -1.9112, -0.1564])" CHEMBL2303621 DACLATASVIR DIHYDROCHLORIDE COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.Cl.Cl "tensor([-0.1465, -0.0263, 0.0443, 0.0495, 0.0787, 0.1346, -0.0816, 0.0988, 0.0465, 0.0581, -0.2477, -0.1448, 0.1986, 0.0910, -0.0209, 0.0303, -0.1656, 0.2407, -0.1473, -0.1663, -0.1368, 0.4156, -0.1410, -0.0210, 0.0624, -0.2205, -0.0953, 0.2074, 0.0909, 0.0317, -1.2083, 0.0252])" CHEMBL2308885 CLOBETASONE BUTYRATE CCCC(=O)O[C@]1(C(=O)CCl)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)C(=O)C[C@@]21C "tensor([-0.1457, 0.0245, 0.0755, 0.2177, -0.0450, -0.1485, -0.2460, 0.3358, 0.0960, 0.1266, -0.3698, 0.2962, 0.5291, 0.0694, -0.1562, 0.0399, -0.1092, 0.0337, -0.2800, -0.3031, -0.1651, 0.2021, -0.1235, 0.1252, 0.0247, -0.2299, -0.1696, 0.4629, 0.1264, 0.0425, -2.2727, 0.2686])" CHEMBL231068 FLIBANSERIN O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 "tensor([ 0.1156, -0.0220, 0.1481, -0.1072, 0.1378, -0.0511, 0.1981, 0.0323, -0.1636, 0.1025, 0.0059, 0.0330, 0.0191, 0.0173, -0.0815, 0.0455, 0.0885, -0.0315, 0.2112, -0.0345, -0.2646, 0.0760, -0.0035, 0.0553, -0.1019, 0.2462, 0.1729, 0.0186, -0.1011, -0.4461, 0.0662, -0.0893])" CHEMBL2311030 ERGOLOID MESYLATES CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CCC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O "tensor([-0.1401, 0.1422, 0.0764, -0.0020, 0.0440, 0.0900, 0.0705, -0.0212, -0.0400, 0.1944, -0.0997, -0.0510, 0.0157, -0.0360, -0.1443, 0.0595, -0.0413, 0.1581, -0.0387, -0.1737, -0.0571, 0.0595, -0.0367, 0.0805, 0.0029, 0.0008, 0.0657, -0.0806, 0.0389, 0.1294, -0.2535, -0.0429])" CHEMBL2311071 VINYL CHLORIDE C=CCl "tensor([ -1.2606, 0.4008, 0.4061, 1.9326, -0.4949, -0.1595, -0.8614, 1.7281, 1.6340, -0.4678, -2.0403, 0.7809, 3.0549, 1.2488, -1.8202, -1.0106, -1.8906, 2.4479, -0.7364, -1.5013, -2.1679, 3.4656, -0.8985, 0.2441, 1.1813, -3.2366, -2.0958, 2.8891, 1.4923, -0.8357, -15.4258, 0.5204])" CHEMBL231779 APIXABAN COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1 "tensor([-0.1660, -0.0576, 0.2838, 0.0802, 0.2096, -0.0036, -0.0518, 0.3227, 0.0283, 0.1471, -0.5034, -0.0912, 0.3941, 0.2028, -0.2545, -0.0357, -0.2636, 0.3316, -0.0341, -0.3577, -0.3491, 0.3471, -0.3083, 0.0624, 0.0197, -0.1842, 0.0863, 0.5969, 0.1096, -0.5747, -2.0998, 0.1055])" CHEMBL231813 TELAPREVIR CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 "tensor([-0.0696, 0.0495, -0.0575, 0.0024, -0.0253, -0.0728, -0.1595, 0.2315, -0.0104, 0.2088, -0.2032, -0.0026, 0.1072, 0.1628, -0.1757, 0.0520, -0.2471, 0.1401, -0.1535, -0.2114, -0.2700, 0.2386, 0.0222, 0.2454, 0.2296, -0.1551, -0.2652, 0.2638, 0.1017, 0.0505, -1.5327, 0.0391])" CHEMBL231884 DIOSMIN COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O "tensor([ 9.3918e-04, -1.6749e-01, 9.1469e-02, 1.2484e-01, 3.1600e-01, 2.7134e-02, -3.0502e-02, 1.2545e-01, -1.6626e-01, 2.2838e-01, -3.5518e-01, -1.0068e-01, 2.9549e-01, 9.1122e-02, -1.6229e-01, 8.8157e-03, -2.3598e-01, 1.3513e-01, 4.2648e-02, -1.1902e-01, -4.0418e-01, 3.5463e-01, -5.9968e-02, -5.2004e-02, 1.1245e-02, -4.3941e-01, 1.0254e-02, 4.1625e-01, 2.8369e-01, -3.8090e-01, -1.5764e+00, 1.8348e-01])" CHEMBL232201 BENZIODARONE CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1 "tensor([-0.0651, 0.0247, 0.3456, 0.2884, -0.0792, -0.0566, -0.0276, 0.3805, 0.1519, 0.1942, -0.6892, 0.0661, 0.8393, 0.3191, -0.3184, 0.0477, -0.2724, 0.2254, -0.0824, -0.1239, 0.2199, 0.8800, -0.0521, 0.1372, 0.0222, -0.6318, -0.3185, 0.4458, 0.3370, 0.2549, -3.5436, 0.2987])" CHEMBL233406 SODIUM SULFATE O=S(=O)([O-])[O-].[Na+].[Na+] "tensor([-0.1392, -0.1448, -0.0723, -0.1183, -0.1406, 0.0013, -0.1145, -0.0475, 0.0178, 0.1096, -0.0159, -0.2749, 0.1141, -0.1314, -0.0357, 0.0618, 0.3471, -0.1526, 0.0688, 0.0089, 0.1478, 0.0640, -0.1250, -0.2488, -0.0794, 0.9352, 0.2908, -0.5792, -0.0657, -0.2258, -0.2221, -0.0120])" CHEMBL2336071 SIPONIMOD CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1 "tensor([-3.1673e-01, 8.0180e-02, 4.6111e-01, 4.9500e-01, -7.1816e-02, -4.5342e-02, 1.8421e-01, 2.8716e-01, -5.8093e-03, 2.0655e-01, -2.8970e-01, 1.7448e-01, 4.2735e-01, 9.4240e-03, -2.7300e-01, 1.0552e-03, -2.6302e-01, 1.5648e-01, -1.1905e-01, -1.8768e-01, 2.0435e-01, 5.4687e-01, -1.2731e-01, 1.0730e-01, 1.6513e-01, -3.8947e-01, -2.4572e-01, 1.5001e-01, 1.5770e-01, 2.1051e-01, -2.0135e+00, 1.3964e-01])" CHEMBL2354773 AUROTHIOGLUCOSE C(C1C(C(C(C(O1)[S-])O)O)O)O.[Au+] "tensor([-0.3766, 0.0801, -0.0442, 0.5556, -0.0066, -0.3088, -0.4954, 0.3598, 0.4731, -0.3235, -0.3662, 0.4178, 0.4601, 0.2969, -0.5894, -0.4539, -0.6734, 0.6258, -0.0881, -0.3414, -0.5584, 0.9153, -0.2671, -0.0130, 0.7770, -0.9081, -0.6445, 0.6761, 0.5802, -0.0057, -4.7572, -0.0652])" CHEMBL2355051 CLOMIPHENE CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1 "tensor([ 2.2186e-02, -1.1823e-01, 1.0107e-01, 8.9361e-02, -3.6171e-02, -6.8833e-05, -1.5407e-01, 3.5838e-01, -1.0568e-01, 4.3978e-02, -3.8320e-01, 9.6116e-02, 7.0331e-01, 1.7548e-01, -2.7516e-01, 1.0147e-01, -8.8950e-02, 1.9167e-01, 1.2206e-01, -1.3317e-01, -2.2980e-01, 5.7244e-01, -1.0218e-01, 1.6557e-01, 7.1609e-03, -4.6473e-01, -1.0090e-01, 4.9945e-01, 1.0183e-01, -2.8656e-01, -2.6547e+00, 1.7405e-01])" CHEMBL2355333 ZIMELDINE HYDROCHLORIDE CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1.Cl.Cl.O "tensor([-2.6933e-01, -3.0508e-02, -4.1516e-02, 3.3141e-01, 1.8674e-01, -7.5996e-02, -4.1314e-01, 5.0967e-01, 7.2597e-02, 5.6805e-02, -6.0775e-01, 8.8472e-02, 6.1842e-01, 1.5534e-01, -3.5031e-01, -1.6820e-01, -3.9570e-01, 4.9661e-01, -1.6891e-01, -3.8919e-01, -4.1143e-01, 8.1964e-01, -3.6592e-01, 7.9488e-04, 1.9376e-01, -4.2232e-01, -7.0393e-02, 5.0986e-01, 2.7349e-01, 2.3598e-02, -3.3641e+00, 1.5582e-01])" CHEMBL2355456 IBUTILIDE FUMARATE CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.O=C(O)/C=C/C(=O)O "tensor([ 2.7243e-03, -1.4168e-01, -1.8769e-01, 3.2370e-01, -1.2144e-01, -5.1602e-02, -8.9858e-02, 1.5365e-01, 4.0250e-02, 2.4713e-01, -7.5699e-02, 9.3419e-02, 1.3720e-01, -2.5150e-04, -2.7393e-01, 9.9979e-02, -1.7515e-01, 2.0061e-01, 5.7325e-02, -2.3194e-01, -1.0724e-01, 1.6991e-01, -6.9120e-03, 1.5960e-01, 5.4935e-02, -3.5175e-02, -1.3372e-01, 2.4387e-01, -1.4006e-02, 6.9774e-02, -1.2723e+00, 5.1645e-02])" CHEMBL2355839 ISOMETHEPTENE MUCATE CNC(C)CCC=C(C)C.CNC(C)CCC=C(C)C.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O "tensor([-1.3453e-01, 7.3935e-03, -1.5854e-01, -8.9821e-03, 1.8007e-03, 1.6667e-01, -1.4834e-01, 1.4856e-01, 5.4529e-02, 1.6595e-01, -1.4653e-01, -3.1634e-02, 1.0181e-01, 1.3035e-01, -3.7637e-01, 6.7678e-02, -8.9617e-02, 3.6639e-01, -2.1478e-01, -2.6964e-01, -3.4780e-01, 2.6131e-01, -1.2024e-01, 2.6466e-01, -1.6414e-01, 9.1877e-02, -1.6944e-01, 8.8573e-03, 7.0227e-02, 7.0078e-02, -2.4892e+00, -1.5963e-01])" CHEMBL2356023 DIHYDROTACHYSTEROL CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)CC[C@@H]3C)CCC[C@@]21C "tensor([-0.0904, 0.2319, -0.0036, 0.4926, -0.1189, -0.2467, -0.1953, 0.3158, 0.0950, 0.0167, -0.3908, -0.1801, 0.3684, 0.1402, -0.2647, 0.1340, -0.2595, 0.3195, -0.1047, -0.4612, -0.4333, 0.5248, 0.0534, 0.1760, -0.0279, -0.3376, -0.2221, 0.3662, 0.0643, 0.0064, -2.4049, 0.3683])" CHEMBL2356097 METOPROLOL SUCCINATE COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)CCC(=O)O "tensor([-0.1850, 0.0625, -0.1241, 0.3642, 0.1400, 0.0474, -0.1721, 0.2303, 0.1834, 0.1238, -0.0775, -0.0470, 0.1848, 0.1061, -0.1153, -0.1653, -0.1717, 0.2916, -0.1458, -0.3951, -0.3290, 0.1737, -0.2442, -0.0022, 0.0563, -0.0980, -0.1348, 0.2152, 0.0623, -0.0474, -1.5391, -0.0632])" CHEMBL235668 TIPIRACIL N=C1CCCN1Cc1nc(O)nc(O)c1Cl "tensor([ 0.1486, 0.1731, 0.4655, 0.3352, 0.1073, -0.1343, 0.3081, 0.0992, 0.2480, 0.1810, -0.2698, -0.0386, 0.0068, -0.0469, -0.1016, 0.0021, -0.3663, 0.0936, -0.1027, -0.0387, 0.1145, 0.1458, -0.2217, 0.0881, -0.1284, 0.2020, -0.1947, -0.3865, 0.1185, 0.4627, -0.9074, 0.1563])" CHEMBL2358147 CARPHENAZINE MALEATE CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O "tensor([ 0.0040, -0.0703, -0.0321, 0.1957, -0.0569, -0.0875, -0.0931, 0.2171, 0.0679, 0.1700, -0.2149, 0.0443, 0.3120, 0.2408, -0.2599, -0.0609, -0.1923, 0.1371, 0.0695, -0.1728, -0.1372, 0.2659, -0.0527, 0.0999, 0.0622, -0.1204, -0.0473, 0.4670, 0.0442, -0.1372, -1.6101, 0.0782])" CHEMBL23588 FLUFENAMIC ACID O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1 "tensor([ 0.0046, -0.0804, 0.0788, -0.3333, 0.0517, -0.0088, 0.0879, 0.0634, -0.1052, -0.0582, -0.2524, 0.0173, 0.0937, 0.0825, -0.1368, 0.0055, 0.1647, -0.1166, -0.0054, 0.1999, -0.1307, 0.0836, -0.0407, -0.0128, -0.0759, 0.3085, 0.2058, -0.0842, 0.0443, -0.2434, 0.0296, -0.0158])" CHEMBL2359093 ROSE BENGAL SODIUM O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+] "tensor([-0.0456, -0.1270, -0.3700, -0.0497, 0.3086, 0.0805, 0.0313, 0.1007, -0.0233, -0.0288, -0.3191, -0.1420, 0.0856, 0.1445, -0.0536, 0.0178, 0.0108, 0.0652, 0.0725, 0.1228, 0.4157, 0.0757, 0.0074, 0.0673, 0.1482, 0.2120, 0.0421, -0.1043, -0.0314, -0.0594, 0.1020, 0.0651])" CHEMBL2359370 MECOBALAMIN [CH3-].CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co+3] "tensor([ 0.1670, -0.0028, 0.1330, 0.0912, 0.2602, 0.1259, -0.3379, 0.1791, 0.0990, 0.2657, -0.3356, -0.0553, -0.0465, 0.1668, 0.1161, 0.0113, 0.3218, 0.2979, 0.1246, -0.2348, 0.0462, -0.1380, -0.1594, -0.0052, 0.3022, -0.2477, -0.1638, 0.0349, -0.1533, 0.0710, -0.2359, -0.0007])" CHEMBL2359670 THIETHYLPERAZINE MALATE CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O "tensor([ 0.1146, 0.0074, 0.0153, 0.1733, -0.0488, -0.1071, 0.0629, 0.2284, 0.0431, 0.2120, -0.2010, 0.1443, 0.3222, 0.2033, -0.2655, -0.0632, -0.2785, 0.1645, 0.1187, -0.1635, -0.2593, 0.3524, -0.0461, 0.0929, 0.0070, -0.1306, 0.0595, 0.5295, -0.0141, -0.3740, -1.6304, 0.0565])" CHEMBL2359966 QUININE SULFATE C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O.O.O=S(=O)(O)O "tensor([-0.1458, 0.1210, -0.0794, 0.2122, 0.1217, -0.1303, -0.1365, 0.2848, 0.0060, 0.1666, -0.2261, 0.2194, 0.0090, -0.0624, -0.2328, -0.0914, -0.1824, 0.1952, 0.0726, -0.2186, -0.2804, 0.1567, -0.0213, 0.0926, 0.2687, -0.0601, -0.0981, 0.1259, 0.0429, 0.0773, -0.6663, -0.0792])" CHEMBL2360079 ACETOPHENAZINE MALEATE CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O "tensor([-0.0281, -0.0676, -0.0191, 0.2055, 0.0473, -0.0853, -0.1358, 0.2177, 0.1186, 0.1654, -0.2249, -0.0331, 0.3219, 0.2204, -0.2690, -0.1124, -0.2736, 0.1764, 0.0601, -0.2314, -0.2091, 0.2895, -0.1571, 0.0433, 0.0861, -0.1121, -0.0691, 0.4219, 0.0742, -0.1773, -1.5591, 0.0523])" CHEMBL2360464 PEMETREXED DISODIUM Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c2c(=O)[nH]1.[Na+].[Na+] "tensor([-0.1449, -0.0434, 0.4117, 0.2736, 0.1241, -0.0055, 0.1316, 0.1870, 0.0984, -0.1634, -0.2269, 0.0281, 0.1399, -0.1055, -0.3105, -0.0409, -0.1922, 0.1089, 0.0452, -0.1247, -0.0827, 0.2838, 0.0078, -0.0414, -0.0102, -0.1409, 0.0151, 0.0225, 0.2130, -0.0741, -1.1818, 0.1097])" CHEMBL2360580 BUCLIZINE HYDROCHLORIDE CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1.Cl.Cl "tensor([-6.6660e-02, 8.1296e-02, 2.7371e-01, 3.6485e-01, 1.2732e-01, -6.1480e-02, -1.6590e-01, 2.3844e-01, 1.2685e-01, 1.8660e-01, -3.6738e-01, 6.1097e-02, 5.0809e-01, 1.4630e-01, -1.2435e-01, -3.1023e-02, -2.7151e-01, 2.2228e-01, 1.8486e-02, -2.7763e-01, -1.6272e-01, 5.0430e-01, -2.7285e-01, -1.1495e-03, 1.3973e-01, -3.5516e-01, -2.0168e-01, 2.5888e-01, 1.0859e-01, 1.9343e-01, -2.2143e+00, 1.2965e-01])" CHEMBL2361370 PENBUTOLOL SULFATE CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.O=S(=O)(O)O "tensor([ 2.1910e-02, 2.0533e-01, 8.5895e-02, 1.2492e-01, 1.1717e-01, 7.0670e-02, -4.4401e-02, 2.3697e-01, -1.8317e-02, 2.3591e-01, -1.4598e-01, 1.5387e-03, 2.1871e-01, -1.1605e-02, -2.3093e-01, -9.0836e-03, -1.0987e-01, -2.9751e-02, 6.6411e-02, -2.6897e-01, -4.0662e-01, 2.0984e-01, 7.1132e-02, 4.6706e-03, -7.0854e-03, -1.1214e-01, -1.0473e-01, 1.3870e-01, 2.1957e-02, -4.2771e-01, -1.6403e+00, -5.0928e-02])" CHEMBL2362016 ARSENIC TRIOXIDE O1[As]2O[As]3O[As]1O[As](O2)O3 "tensor([ 0.1283, -0.3429, 0.0708, -0.4463, 0.0435, 0.3066, 0.2167, 0.5260, -0.1351, 0.2855, -0.4331, 0.2474, 0.2974, 0.1227, -0.4878, -0.1424, -0.4206, 0.1241, -0.0062, -0.0144, -0.4314, -0.0790, 0.0264, 0.0439, -0.0116, -0.3040, -0.3090, 0.2168, 0.5201, -0.3939, -0.7411, 0.2150])" CHEMBL2364574 DOXYCYCLINE CALCIUM C[C@H]1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.C[C@H]1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.[Ca+2] "tensor([-0.1657, -0.1414, 0.1643, 0.2366, 0.2098, -0.1050, -0.2185, 0.1008, -0.1046, 0.0098, -0.4346, 0.1698, 0.3631, 0.0886, -0.2873, 0.0320, -0.1527, 0.1189, -0.0343, -0.0967, 0.1035, 0.0811, -0.2986, 0.0577, -0.0279, -0.1167, 0.0359, 0.0693, 0.0170, 0.0148, -0.9769, 0.0029])" CHEMBL2364607 COBIMETINIB FUMARATE O=C(O)/C=C/C(=O)O.O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1.O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1 "tensor([ 0.0367, -0.1329, -0.0278, -0.0946, 0.0784, 0.0375, 0.1071, -0.0415, -0.0766, 0.0321, -0.1114, -0.0953, -0.0155, 0.1457, -0.0539, -0.0986, -0.0269, 0.0429, -0.0099, 0.0452, -0.0405, 0.0189, 0.0956, -0.0751, 0.0445, 0.0875, 0.0851, 0.1003, -0.0500, -0.1025, 0.1365, 0.0484])" CHEMBL2364608 DORAVIRINE Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O "tensor([-0.3240, -0.0046, 0.1861, 0.1035, 0.2053, -0.0848, -0.1791, 0.4717, 0.0465, -0.0422, -0.5751, 0.0590, 0.4789, 0.1120, -0.3318, -0.0523, -0.3740, 0.3346, -0.2283, -0.3282, -0.2261, 0.4660, -0.2487, 0.0863, 0.2042, -0.1323, -0.1000, 0.6541, 0.1469, -0.4613, -2.4935, 0.1852])" CHEMBL2364609 ESKETAMINE HYDROCHLORIDE CN[C@]1(c2ccccc2Cl)CCCCC1=O.Cl "tensor([-2.2714e-01, 7.7324e-02, -2.3600e-02, 3.0865e-01, -9.1072e-02, -1.1625e-01, -3.5674e-01, 6.6415e-01, 4.3019e-01, -1.0775e-02, -6.9849e-01, -1.9256e-01, 9.9025e-01, 1.5613e-01, -5.2699e-01, -1.4634e-01, -3.3154e-01, 4.7624e-01, -4.0501e-01, -5.6160e-01, -3.6891e-01, 7.0755e-01, -2.4481e-01, 1.3953e-01, 3.5915e-03, -6.6410e-01, -3.7958e-01, 7.4394e-01, 3.2983e-01, -1.9296e-01, -4.4326e+00, 1.7070e-01])" CHEMBL2364612 LATANOPROSTENE BUNOD O=C(CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1)OCCCCO[N+](=O)[O-] "tensor([ 8.7519e-02, 7.4306e-02, 9.4668e-02, 1.1156e-01, -2.1807e-01, 1.5391e-02, 2.4529e-01, -1.0406e-02, 2.2812e-04, -4.5431e-03, 9.2976e-02, -8.9816e-02, -1.8475e-01, -3.1615e-02, -7.8042e-02, 1.3397e-01, -2.6534e-02, 2.5005e-03, 7.2026e-02, -9.8396e-02, 1.6908e-01, 1.7739e-01, -1.9289e-01, -7.1798e-03, -1.1458e-01, 1.1866e-02, -1.5117e-01, -3.0053e-01, 5.6552e-03, 4.2003e-02, 1.0261e-01, 1.1817e-01])" CHEMBL2364617 MACIMORELIN ACETATE CC(=O)O.CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O "tensor([-0.0630, 0.1192, 0.5347, 0.1776, 0.1620, -0.0376, 0.0558, 0.2471, 0.2705, 0.2401, -0.3454, 0.0386, 0.4562, 0.1312, -0.1811, -0.0075, -0.1042, 0.1178, 0.0478, -0.3191, -0.0525, 0.4063, -0.2043, -0.0180, -0.1242, -0.2769, -0.2544, 0.0372, 0.3041, 0.3408, -1.8427, -0.0219])" CHEMBL2364623 PLAZOMICIN SULFATE CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCO)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)OC[C@]1(C)O.O=S(=O)(O)O "tensor([-0.0943, 0.0665, -0.0392, 0.3116, 0.0331, -0.1649, -0.1680, 0.0918, 0.0068, -0.0355, -0.0787, 0.0079, 0.3481, 0.0890, -0.2389, 0.0055, -0.3091, 0.0489, -0.1425, -0.2020, -0.1767, 0.2583, 0.0063, -0.0775, -0.0202, -0.2464, -0.2163, 0.2988, 0.0406, -0.1457, -1.4671, -0.2162])" CHEMBL2364632 SARECYCLINE CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O "tensor([-3.7629e-01, 1.1044e-01, 2.5312e-01, 3.8648e-01, 1.2818e-01, -6.3748e-02, -7.5819e-02, 3.9501e-01, 4.2648e-02, 1.5445e-01, -4.1423e-01, 7.3345e-02, 4.1119e-01, -1.0100e-03, -2.9669e-01, -1.1187e-01, -2.4959e-01, 2.2344e-01, -5.7070e-02, -3.2755e-01, -1.2111e-01, 5.3401e-01, -2.5955e-01, 1.4912e-01, 1.7846e-01, -2.3698e-01, -8.9544e-02, 1.8273e-01, 2.7433e-01, 6.0462e-02, -2.0139e+00, 2.9806e-02])" CHEMBL2364633 SARECYCLINE HYDROCHLORIDE CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cl "tensor([-0.3787, 0.1266, 0.2382, 0.3772, 0.1298, -0.0629, -0.0618, 0.3769, 0.0362, 0.1547, -0.3998, 0.0637, 0.4014, 0.0164, -0.2864, -0.1183, -0.2324, 0.2208, -0.0618, -0.3350, -0.1158, 0.5134, -0.2548, 0.1567, 0.1697, -0.2224, -0.0869, 0.1879, 0.2643, 0.0574, -1.9521, 0.0261])" CHEMBL2364635 TAFENOQUINE SUCCINATE COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1.O=C(O)CCC(=O)O "tensor([-0.0523, -0.0852, 0.1509, 0.0510, 0.2479, -0.0123, -0.0402, 0.2304, 0.0625, 0.1203, -0.4357, -0.0981, 0.3675, 0.1676, -0.2106, -0.0855, -0.2289, 0.2336, -0.0209, -0.2439, -0.2832, 0.3621, -0.0488, -0.0227, 0.0038, -0.2262, 0.0037, 0.4343, 0.0350, -0.4460, -1.7144, 0.0313])" CHEMBL2364637 TENOFOVIR ALAFENAMIDE FUMARATE CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.O=C(O)/C=C/C(=O)O "tensor([ 1.1034e-01, 8.3234e-02, 3.3161e-02, 1.1912e-01, 1.0112e-01, -5.2225e-02, -1.9082e-01, 2.9134e-01, 5.4719e-02, 2.4083e-01, -1.8645e-01, -1.3055e-02, 1.7651e-01, -6.3303e-02, -1.3301e-01, 6.1747e-02, -3.0878e-01, 1.4940e-01, 3.6506e-02, -7.2872e-02, -1.7567e-01, 1.4988e-01, -3.9706e-02, 9.7061e-05, 1.4599e-01, 2.2880e-02, -9.1342e-02, 1.8555e-01, 4.6043e-02, -2.2830e-01, -8.8614e-01, 2.4519e-02])" CHEMBL2364639 VALBENAZINE COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2 "tensor([-0.0570, 0.3769, 0.0545, 0.2117, 0.1516, 0.0178, -0.1691, 0.3160, 0.0122, 0.1827, -0.3010, -0.0725, 0.3129, 0.1842, -0.1145, -0.1501, -0.3317, 0.2937, -0.1594, -0.4542, -0.4364, 0.6040, -0.1827, 0.0530, 0.1537, -0.3997, -0.0869, 0.3768, 0.0913, -0.4121, -2.4176, 0.1431])" CHEMBL2364648 GUSELKUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2364655 EVOLOCUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL2364720 PHENETHICILLIN POTASSIUM CC(Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12.[K+] "tensor([-0.0521, -0.1108, 0.1592, 0.0971, -0.0267, -0.1557, -0.0915, 0.4720, 0.1269, 0.2679, -0.4032, 0.1645, 0.5758, 0.3352, -0.2657, -0.0981, -0.2512, 0.2141, -0.0175, -0.4817, -0.5350, 0.4186, -0.2447, 0.1223, 0.0482, -0.3680, 0.0283, 0.7077, 0.5910, -0.4132, -2.8310, 0.1703])" CHEMBL2364738 METRIZOATE MAGNESIUM CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.[Mg+2] "tensor([ 9.1001e-02, 7.5732e-02, -1.7756e-01, 2.4329e-01, 2.7468e-01, -3.7396e-02, -1.1904e-01, 2.0806e-01, 2.5859e-01, 2.5010e-01, -3.6984e-01, -1.7504e-01, 3.4703e-01, 2.8947e-01, -2.6724e-01, -6.8888e-02, -2.9129e-01, 2.1715e-01, 1.3881e-01, -1.4811e-01, 7.1801e-03, 3.1008e-01, 8.1185e-04, 3.0673e-02, 3.4394e-03, -8.6553e-02, -7.8286e-02, 3.7329e-01, 1.8382e-01, -3.7436e-01, -1.6090e+00, 7.1363e-03])" CHEMBL2364968 ERGOLOID CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CCC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 "tensor([-0.0931, 0.1453, 0.1313, -0.0188, -0.0533, 0.0127, 0.0945, -0.0054, -0.0328, 0.2131, -0.1928, 0.0186, 0.0402, -0.0436, -0.1603, 0.0811, -0.0712, 0.1143, -0.0565, -0.1429, -0.0291, 0.0353, 0.0157, 0.1126, 0.0427, -0.1055, -0.0171, 0.0322, 0.0422, 0.1625, -0.2901, 0.0485])" CHEMBL2367706 SUCRALFATE O=S(=O)(OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O)O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O "tensor([-3.1666e-01, 4.2259e-01, -3.7383e-01, 8.4369e-02, 8.0525e-02, 1.5861e-01, -2.9388e-01, -2.6614e-01, 2.7504e-01, -2.6069e-02, -2.1120e-02, -1.4797e-01, -1.8827e-01, -1.4884e-01, -4.2870e-02, -2.1767e-01, 1.9061e-01, 3.7780e-02, -1.9134e-01, -5.3480e-02, 2.6147e-02, -3.0438e-02, 1.0835e-01, -4.8584e-02, 1.6202e-01, 2.0700e-01, -1.6572e-01, -2.3178e-01, -3.6833e-04, 2.7333e-01, -5.7567e-01, 5.2905e-02])" CHEMBL2368861 BUPRENORPHINE HYDROCHLORIDE CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.Cl "tensor([ 0.0786, 0.0870, 0.2025, 0.1941, 0.1480, -0.0192, 0.0507, 0.0569, 0.1448, 0.1774, -0.2273, -0.0316, 0.3838, 0.0316, -0.2448, -0.0662, -0.4117, 0.2253, -0.3098, -0.3295, -0.1732, 0.5315, -0.2202, 0.0793, -0.0548, -0.3420, -0.4508, 0.1579, 0.2454, 0.0297, -2.0370, 0.2071])" CHEMBL2368924 DOLASETRON MESYLATE CS(=O)(=O)O.O.O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 "tensor([-0.1441, 0.1264, -0.1562, 0.2458, -0.0385, 0.0702, -0.1310, 0.3547, 0.0717, -0.0187, -0.3532, -0.0689, 0.3278, 0.1807, -0.2533, -0.1328, -0.2709, 0.2913, 0.0234, -0.3451, -0.2976, 0.7300, -0.2042, 0.0504, -0.0133, -0.3006, -0.1898, 0.3607, 0.2554, -0.2103, -2.4196, 0.1200])" CHEMBL2368925 DOLASETRON O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 "tensor([ 0.0395, 0.0838, -0.2723, -0.1170, -0.1031, 0.1214, 0.2303, 0.0602, -0.1323, 0.0073, -0.0902, 0.0546, -0.1583, 0.0908, 0.0013, -0.0548, 0.0416, -0.0187, 0.1014, -0.0007, -0.0588, 0.2122, -0.0243, -0.0262, -0.0627, 0.1787, -0.0013, -0.1011, 0.1667, -0.0980, 0.0764, 0.1774])" CHEMBL2374220 LEDIPASVIR COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5[nH]c([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc2-3)c[nH]1)C(C)C "tensor([-0.1453, 0.0303, -0.0019, 0.0027, 0.1112, 0.0499, -0.0602, 0.1349, -0.0080, 0.0228, -0.3311, -0.0273, 0.2030, 0.0767, -0.0014, -0.0371, -0.1500, 0.1449, -0.1270, -0.1089, -0.1633, 0.3381, -0.0825, 0.0264, 0.0400, -0.2095, -0.1178, 0.1722, 0.0405, 0.1101, -1.0186, 0.0356])" CHEMBL237500 LINAGLIPTIN CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C "tensor([-0.0843, 0.2308, 0.2745, 0.2922, -0.0101, -0.1243, -0.1490, 0.2900, 0.2753, 0.1191, -0.3318, -0.1037, 0.4315, 0.1813, -0.1921, 0.1169, -0.3219, 0.1588, -0.0946, -0.2710, -0.0474, 0.4403, -0.2608, 0.0926, 0.0497, -0.1948, -0.3056, 0.3116, 0.2308, 0.0473, -2.0337, 0.1083])" CHEMBL238071 VINDESINE CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 "tensor([ 0.0076, 0.1085, 0.1218, 0.1799, -0.0702, -0.0334, -0.0284, 0.2234, 0.0181, 0.1402, -0.0805, 0.1152, 0.2981, -0.0543, -0.1421, 0.0891, -0.2131, -0.0262, -0.0939, -0.1798, -0.0698, 0.2711, -0.0453, 0.1204, 0.0391, -0.2389, -0.1870, 0.1570, 0.1891, 0.0499, -1.3029, 0.1384])" CHEMBL238804 SELEXIPAG CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 "tensor([ 0.0921, -0.0859, -0.0343, 0.1564, -0.0518, -0.0264, -0.0945, 0.2287, 0.1671, 0.1145, -0.2356, -0.0597, 0.5054, 0.1794, -0.0815, 0.0145, -0.1769, 0.2198, 0.0842, -0.1506, -0.2529, 0.5315, -0.0758, 0.0509, -0.1507, -0.3987, -0.2630, 0.4702, 0.1604, -0.2643, -2.0675, 0.1266])" CHEMBL239243 TAURINE NCCS(=O)(=O)O "tensor([-5.5948e-01, 3.7246e-01, -1.3888e-01, 1.2052e+00, 5.6300e-01, 3.0379e-01, -8.6636e-01, 3.0785e-01, 9.9624e-01, -6.7374e-01, 6.3981e-02, -4.8852e-02, 7.3121e-01, 3.8441e-03, -6.1320e-01, -5.2172e-02, -3.7793e-01, 5.2401e-01, 4.5367e-01, -8.6510e-01, -6.3350e-01, 1.2278e+00, -3.6317e-01, 1.6781e-02, 3.2563e-01, -5.2312e-01, -2.1523e-01, 3.4232e-01, -1.7662e-01, 6.5377e-03, -6.4938e+00, 4.1966e-01])" CHEMBL2396661 ALPELISIB Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1 "tensor([-0.2409, 0.1109, 0.4082, 0.3447, 0.0482, -0.1064, 0.0134, 0.2856, 0.2369, 0.2813, -0.6340, -0.0074, 0.4317, 0.1332, -0.2515, 0.0962, -0.3807, 0.3066, -0.0247, -0.3175, 0.0371, 0.5057, -0.4749, 0.1851, 0.0329, -0.3072, -0.4622, 0.2235, 0.3541, 0.2387, -2.4279, 0.1762])" CHEMBL24 ATENOLOL CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 "tensor([-0.0727, 0.1692, 0.2144, 0.3882, -0.0390, -0.0742, -0.1200, 0.5736, 0.0944, 0.1547, -0.4775, 0.1371, 0.8540, 0.2106, -0.3239, -0.1069, -0.3893, 0.3553, -0.1610, -0.5222, -0.6173, 0.8248, -0.0492, -0.0719, 0.1147, -0.6457, -0.2282, 0.8689, 0.1826, -0.5458, -3.9241, 0.1799])" CHEMBL2403108 CERITINIB Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 "tensor([ 0.0031, 0.1803, 0.5596, 0.2437, 0.1399, -0.1736, 0.1256, 0.1533, 0.1822, 0.2497, -0.3106, -0.0677, 0.4441, 0.1635, -0.2494, -0.0742, -0.1720, 0.2651, -0.1497, -0.4102, -0.0306, 0.2840, -0.1889, -0.0705, -0.0029, -0.3091, -0.1338, 0.3017, 0.2119, -0.1201, -1.8843, 0.1081])" CHEMBL240597 CHENODIOL C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O "tensor([-4.9402e-01, 2.2997e-01, 9.9586e-02, 3.2462e-01, 1.0027e-02, -2.1466e-01, -1.5794e-01, 5.0447e-01, 9.5199e-02, 4.0360e-02, -2.0063e-01, -6.2450e-02, 4.1842e-01, -1.3002e-01, -4.0052e-01, 1.0278e-01, -1.8748e-01, 1.8637e-01, -1.9866e-01, -6.5751e-01, -3.3423e-01, 6.3341e-01, 2.7319e-01, -2.4966e-03, 7.6194e-02, -2.4709e-01, -2.2987e-01, 3.3269e-01, 4.2517e-01, -1.0278e-01, -2.5130e+00, 2.8973e-01])" CHEMBL24072 PRENYLAMINE CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1 "tensor([-0.0455, 0.1653, 0.7406, 0.2650, -0.2052, -0.1217, 0.2368, 0.3524, 0.3936, 0.0920, -0.3934, 0.0943, 0.7954, 0.3221, -0.1716, -0.0154, -0.2696, 0.1469, -0.1927, -0.2491, 0.0496, 0.8030, -0.3270, 0.0234, -0.0710, -0.7681, -0.4307, 0.0851, 0.4849, 0.3470, -2.9781, 0.1215])" CHEMBL24147 RESORCINOL Oc1cccc(O)c1 "tensor([ 0.2992, -0.3109, 0.4828, -0.3427, 0.4407, -0.0779, 0.3126, 0.2404, 0.1363, -0.2154, -0.3057, 0.1821, 0.2360, -0.0626, -0.3937, -0.2064, 0.0492, 0.0605, -0.0345, -0.0980, -0.4538, 0.3743, -0.0205, -0.2812, -0.5370, 0.3888, 0.6087, 0.1171, -0.1427, -0.6950, -1.9441, 0.2638])" CHEMBL24171 BERGAPTEN COc1c2ccoc2cc2oc(=O)ccc12 "tensor([-0.0997, 0.1048, 0.2734, 0.1944, 0.3021, -0.0968, -0.3188, 0.5844, 0.2095, 0.2203, -0.9082, -0.1217, 0.9120, 0.4163, -0.3124, -0.2428, -0.7068, 0.4899, -0.2147, -0.4322, -0.6786, 1.1249, -0.3959, 0.0253, 0.0075, -0.5574, -0.0908, 0.8802, 0.2758, -0.6265, -4.6804, 0.2239])" CHEMBL242580 CICLOPIROX OLAMINE Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO "tensor([-3.4808e-01, 1.0469e-01, 1.8382e-03, 6.1037e-01, 9.0359e-02, -9.2183e-02, -7.2427e-01, 4.6717e-01, 4.6977e-01, 2.1362e-01, -5.1052e-01, -8.4298e-02, 6.9921e-01, -1.5314e-02, -3.8027e-01, 6.2669e-02, -4.9659e-01, 3.2471e-01, -1.3169e-01, -4.7424e-01, -3.7732e-01, 6.3180e-01, -2.5911e-01, -6.0719e-02, 2.4494e-01, -4.4812e-01, -5.0204e-01, 5.9183e-01, 1.6649e-01, -4.7455e-02, -3.9611e+00, 1.0382e-01])" CHEMBL243712 AMISULPRIDE CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC "tensor([-0.0922, 0.0269, -0.0204, 0.3065, -0.0536, -0.0615, -0.3740, 0.3372, 0.1271, 0.2333, -0.2224, -0.0276, 0.5618, 0.2753, -0.4338, 0.0483, -0.2118, 0.2647, -0.1128, -0.4542, -0.0537, 0.4585, -0.0220, 0.1058, 0.2564, -0.3254, -0.1927, 0.7339, 0.1745, -0.0489, -3.1202, 0.1780])" CHEMBL24441 BETAHISTINE CNCCc1ccccn1 "tensor([-0.5146, 0.2076, 1.1750, 0.8284, -0.1215, -0.3585, -0.0921, 0.8797, 0.7842, 0.1639, -0.8638, -0.1217, 1.6282, 0.4612, -0.6704, -0.3390, -0.8755, 0.6232, -0.5588, -0.9083, -0.1545, 1.6655, -0.6615, 0.1595, -0.0929, -1.2486, -0.9889, 0.7411, 0.7890, 0.0946, -7.6736, 0.2285])" CHEMBL2448612 ERGOTAMINE TARTRATE CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21.CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)C(O)C(O)C(=O)O "tensor([-0.0878, 0.0373, 0.1541, 0.0296, 0.1063, -0.0461, 0.0896, 0.0296, 0.0561, 0.1457, -0.2722, 0.0372, 0.1401, 0.1052, -0.2930, -0.1152, -0.1272, 0.1692, -0.0185, -0.1972, -0.0070, 0.1496, -0.0392, -0.0034, 0.0749, -0.1546, 0.0377, -0.0195, -0.0165, 0.1326, -0.6256, -0.1417])" CHEMBL2448613 PIMAVANSERIN TARTRATE CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.O=C(O)C(O)C(O)C(=O)O "tensor([-0.0449, 0.1370, 0.2428, 0.2402, 0.1231, -0.0589, -0.0436, 0.1063, 0.0701, 0.1902, -0.0796, 0.0564, 0.1891, 0.0731, -0.0694, 0.0538, -0.2871, 0.1729, -0.0709, -0.2062, 0.0121, 0.2752, -0.1577, 0.0286, 0.2383, -0.0645, -0.1507, 0.0916, -0.0064, 0.1197, -0.9158, 0.0115])" CHEMBL244888 NIFUROXAZIDE O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 "tensor([-0.0798, -0.1561, 0.2503, -0.3004, 0.0282, -0.0245, 0.1291, -0.0531, -0.0470, -0.0133, -0.1813, -0.0649, 0.0986, 0.1623, -0.1516, -0.0602, 0.0410, -0.0602, -0.0806, -0.0203, 0.1075, 0.0389, -0.0718, -0.1717, 0.1178, 0.3075, 0.2196, -0.1763, 0.0194, 0.2529, 0.0158, 0.0416])" CHEMBL24778 SILODOSIN C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F "tensor([-0.1499, 0.0668, 0.2926, 0.3775, 0.0684, -0.0959, 0.0921, 0.2845, 0.1181, 0.1986, -0.2355, -0.0578, 0.4602, 0.1843, -0.2093, -0.1005, -0.2565, 0.2213, -0.0403, -0.3840, -0.0709, 0.3827, -0.0988, -0.0414, -0.0616, -0.3383, -0.1689, 0.3604, 0.2586, -0.1863, -2.0455, 0.1280])" CHEMBL24828 VANDETANIB COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1 "tensor([ 0.0077, 0.0542, 0.1930, 0.1379, 0.2100, 0.0414, -0.0860, 0.3538, -0.0043, 0.1900, -0.4370, 0.0085, 0.4242, 0.0924, -0.1676, -0.0712, -0.2873, 0.2919, -0.0580, -0.3253, -0.5303, 0.5511, -0.2214, -0.0729, 0.0107, -0.4277, 0.0678, 0.5651, 0.2647, -0.4401, -2.4030, 0.1877])" CHEMBL248702 DEXFENFLURAMINE CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1 "tensor([-0.2504, 0.0323, 0.7208, 0.7606, -0.1996, -0.2163, -0.0937, 0.4990, 0.0791, 0.1721, -0.6126, 0.1120, 1.0351, 0.1992, -0.5702, 0.1575, -0.3379, 0.2576, -0.0866, -0.4234, 0.1552, 1.0603, -0.0337, 0.1799, 0.0751, -0.6958, -0.5837, 0.6470, 0.4272, 0.0959, -4.8808, 0.3556])" CHEMBL24924 FLUINDIONE O=C1c2ccccc2C(=O)C1c1ccc(F)cc1 "tensor([-0.0989, -0.0326, 0.1823, -0.2378, 0.0032, 0.0816, 0.1196, 0.0226, -0.0745, -0.1054, -0.2659, -0.0186, 0.1758, 0.0731, 0.0277, 0.0536, 0.0700, -0.1406, -0.1504, 0.2687, 0.1349, 0.1696, -0.1152, -0.1124, 0.0657, 0.2221, 0.1289, -0.3263, 0.0804, 0.1860, 0.0108, 0.1019])" CHEMBL24944 TRIBROMSALAN O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O "tensor([-0.1839, -0.3498, 0.1252, -0.3828, 0.2459, 0.0688, 0.1583, 0.0672, -0.3575, -0.1414, -0.3362, -0.0029, 0.1862, -0.0397, -0.1648, 0.0880, -0.0087, 0.0404, -0.0361, 0.1630, 0.0239, 0.2443, 0.0807, -0.1881, 0.1239, 0.3715, 0.3451, 0.0078, -0.1233, -0.2035, 0.0689, 0.1118])" CHEMBL249837 METHACYCLINE C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12 "tensor([-0.2444, -0.1522, 0.0920, 0.2471, 0.2005, -0.0564, -0.3316, 0.1786, 0.0151, -0.0813, -0.4805, 0.1969, 0.4222, 0.2052, -0.2972, -0.0554, -0.1127, 0.1768, 0.0612, -0.0624, -0.0750, 0.0878, -0.2527, 0.1226, 0.1964, -0.2868, -0.1337, 0.2602, 0.0049, -0.1123, -1.2587, -0.0599])" CHEMBL249856 ENOXIMONE CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1 "tensor([-2.6909e-01, 3.8521e-03, 4.2992e-01, 3.4933e-01, 2.5442e-01, -9.9065e-02, -3.2631e-01, 7.2312e-01, 9.8936e-02, 6.3147e-02, -8.5724e-01, -1.2531e-01, 8.5862e-01, 2.3856e-01, -5.4476e-01, -3.3807e-02, -5.9661e-01, 4.8464e-01, -2.2143e-02, -4.4977e-01, -6.7989e-01, 9.9663e-01, -3.6578e-01, 5.2920e-02, 5.2686e-02, -3.8545e-01, 2.0027e-02, 8.4735e-01, 3.0098e-01, -8.3316e-01, -4.3565e+00, 5.3601e-02])" CHEMBL25 ASPIRIN CC(=O)Oc1ccccc1C(=O)O "tensor([-0.2531, 0.1962, 0.3936, 0.6007, 0.0480, -0.1325, -0.3907, 0.7982, 0.2830, 0.2873, -1.0263, -0.1118, 1.2603, 0.4225, -0.6287, -0.1854, -0.5577, 0.2920, -0.0761, -0.4299, -0.7601, 1.0657, -0.3413, 0.1104, -0.1020, -0.7009, -0.3233, 1.1917, 0.6038, -0.9857, -5.7774, 0.2602])" CHEMBL250270 LERCANIDIPINE COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1 "tensor([-0.1380, 0.0821, 0.2884, 0.1325, 0.0349, -0.0016, -0.0957, 0.1943, 0.2435, 0.0127, -0.3996, -0.0359, 0.3697, 0.1988, -0.1398, -0.0177, -0.2481, 0.1081, -0.0709, -0.1167, 0.0179, 0.3772, -0.3809, 0.0683, 0.1071, -0.1944, -0.1308, 0.1570, 0.1238, 0.0530, -1.5616, 0.0334])" CHEMBL25105 HEXAMIDINE N=C(N)c1ccc(OCCCCCCOc2ccc(C(=N)N)cc2)cc1 "tensor([ 0.0249, -0.3236, 0.1514, -0.0902, 0.1418, 0.0543, 0.0939, 0.1055, -0.0906, -0.0992, -0.1194, -0.0555, 0.0333, -0.0668, -0.2062, 0.1097, -0.0710, 0.0818, 0.0529, -0.1608, -0.2005, 0.0777, -0.0083, -0.0698, 0.0107, 0.0539, 0.1476, 0.0236, -0.1175, -0.2827, -0.4928, 0.0765])" CHEMBL251634 FLUOCORTOLONE C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO "tensor([-0.2030, 0.0777, -0.0947, 0.3850, 0.0617, -0.1880, -0.2279, 0.4501, -0.0770, 0.0589, -0.6795, -0.0293, 0.4242, 0.1865, -0.4712, -0.1176, -0.2171, 0.4396, -0.0808, -0.3189, -0.2796, 0.7123, -0.2806, 0.0322, -0.2145, -0.2579, -0.1742, 0.4624, 0.4063, 0.0501, -2.6256, 0.2580])" CHEMBL251940 PERICIAZINE N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2 "tensor([ 0.0742, -0.0976, -0.0845, -0.2340, 0.0518, 0.0597, 0.2176, 0.0087, -0.0532, 0.1520, 0.0120, -0.0038, 0.0185, 0.1193, -0.0360, -0.0636, 0.0228, -0.0018, 0.0304, -0.0456, -0.0907, -0.0133, -0.0257, -0.0563, 0.0062, 0.1270, 0.1164, -0.0132, -0.0404, -0.2435, 0.0436, 0.0216])" CHEMBL252518 ARTENIMOL C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 "tensor([-0.1193, 0.2063, 0.0059, 0.5393, -0.0271, -0.1072, -0.2063, 0.3804, -0.0140, 0.1094, -0.5274, -0.1379, 0.8322, 0.2099, -0.5147, 0.0989, -0.3887, 0.4714, -0.3088, -0.5147, -0.4067, 0.7186, -0.1880, -0.1495, -0.2978, -0.5562, -0.1812, 0.6619, 0.2013, -0.2142, -3.5561, 0.1435])" CHEMBL252556 IDEBENONE COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O "tensor([-0.0066, -0.0653, -0.1344, 0.4195, 0.1797, 0.0509, -0.0503, 0.4340, 0.3245, 0.2438, -0.4405, -0.3595, 0.5443, 0.1443, -0.2851, -0.0256, -0.4746, 0.4422, -0.0548, -0.5529, -0.1774, 0.5689, -0.0661, 0.1098, -0.0107, -0.4868, -0.3594, 0.4589, 0.0631, -0.6129, -3.0988, 0.0743])" CHEMBL253371 ALVERINE CCN(CCCc1ccccc1)CCCc1ccccc1 "tensor([-0.1135, 0.0521, 0.9505, 0.6277, -0.2972, -0.0980, 0.3104, 0.3144, 0.3026, 0.3781, -0.2517, 0.0619, 0.8322, 0.2425, -0.2804, 0.1337, -0.3432, 0.1902, -0.0250, -0.3159, 0.3180, 0.8984, -0.2906, 0.1985, -0.0397, -0.8021, -0.5532, 0.2016, 0.3224, 0.3473, -3.7654, 0.1753])" CHEMBL253376 BROMHEXINE CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1 "tensor([-6.0219e-01, -5.9692e-02, 6.2566e-01, 6.3131e-01, 2.4293e-01, -8.3201e-04, -8.2104e-02, 4.3151e-01, 1.7371e-01, 1.9520e-01, -6.0576e-01, -1.9360e-01, 8.2091e-01, 8.8490e-02, -4.3930e-01, -9.7432e-02, -5.5915e-01, 5.5212e-01, -2.8144e-01, -6.6566e-01, -7.1234e-03, 1.0291e+00, -4.2300e-01, 3.4125e-02, 1.8759e-01, -6.2183e-01, -3.4015e-01, 3.9159e-01, 2.0273e-01, 8.6741e-02, -4.1700e+00, 1.4337e-01])" CHEMBL253582 SUCROSE OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O "tensor([-0.1925, 0.0602, 0.0310, -0.0476, 0.1122, 0.0064, -0.0835, 0.2619, -0.0634, 0.1081, 0.1161, -0.0249, -0.0525, -0.1939, -0.3449, 0.0103, 0.1652, 0.0518, -0.0690, -0.1163, -0.0741, -0.0776, -0.1251, -0.0712, -0.0597, -0.1514, 0.1081, -0.1242, -0.2051, -0.0049, -0.5394, -0.0941])" CHEMBL254219 DIGITOXIN C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O "tensor([-0.1509, -0.0268, -0.0316, 0.3696, -0.0554, -0.0048, -0.1676, 0.2776, -0.1259, 0.1617, -0.1613, -0.1295, 0.0783, 0.0262, -0.2611, -0.0259, -0.1602, 0.0666, 0.1830, -0.2651, -0.1859, 0.2132, -0.0402, -0.0397, 0.0428, -0.3171, -0.1814, 0.1876, 0.1331, -0.1542, -1.2095, 0.1693])" CHEMBL254316 RALTEGRAVIR Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1 "tensor([-0.2810, 0.1612, 0.8463, 0.4782, 0.1025, -0.2111, 0.1399, 0.2947, 0.2066, 0.2101, -0.5761, -0.0251, 0.5301, 0.1774, -0.2941, 0.1022, -0.4578, 0.2463, -0.0553, -0.2538, 0.2566, 0.5771, -0.4281, 0.0564, 0.1379, -0.1831, -0.3540, 0.1234, 0.3545, 0.3123, -2.2333, 0.1077])" CHEMBL254328 ABIRATERONE C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC=C2c1cccnc1 "tensor([-0.1154, -0.0201, -0.0722, 0.2864, -0.0211, -0.1306, -0.2061, 0.3448, 0.1256, -0.0790, -0.4103, -0.0656, 0.4868, 0.2535, -0.5425, -0.1127, -0.2919, 0.3499, -0.0477, -0.3646, -0.1958, 0.8130, -0.1116, -0.1008, -0.1306, -0.3875, -0.1998, 0.3386, 0.3159, -0.0509, -2.7262, 0.3103])" CHEMBL254857 FIPEXIDE O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 "tensor([-0.0507, -0.0257, 0.3796, 0.0381, 0.1756, 0.0351, 0.4431, -0.0452, -0.1327, 0.2271, 0.1414, 0.0090, 0.0868, 0.0538, 0.0503, -0.0273, -0.1445, 0.0563, 0.0828, -0.0119, 0.1338, 0.1885, -0.1137, -0.0987, 0.0384, 0.1674, 0.1577, -0.0685, -0.1047, -0.1144, 0.0798, 0.0318])" CHEMBL255863 NILOTINIB Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 "tensor([-0.0313, -0.1750, 0.2010, -0.0801, 0.2013, -0.0430, -0.1484, 0.2793, -0.0522, 0.0524, -0.4275, 0.0520, 0.4935, 0.0542, -0.2706, -0.0461, -0.2088, 0.1630, -0.0696, -0.0836, -0.3048, 0.4857, -0.0490, -0.1123, 0.0727, -0.3027, -0.0434, 0.4713, 0.1840, -0.2257, -1.7940, 0.1512])" CHEMBL256087 MENTHOL CC1CCC(C(C)C)C(O)C1 "tensor([-0.2784, 0.2882, 0.0454, 0.7237, -0.1605, -0.2363, -0.6766, 0.9014, 0.4002, 0.4542, -0.7925, 0.0784, 1.1830, 0.3790, -0.6306, -0.0313, -0.6910, 0.6522, -0.4904, -1.0474, -0.7743, 1.3704, -0.2571, 0.0895, 0.3251, -1.0983, -0.7461, 1.1803, 0.6314, -0.1700, -6.9668, 0.3076])" CHEMBL256997 ATALUREN O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1 "tensor([ 0.1127, -0.1006, -0.1619, -0.4114, 0.0139, 0.1278, -0.0142, -0.1044, -0.0107, -0.0444, -0.2166, -0.0962, 0.1049, 0.1022, 0.1395, 0.0651, 0.1777, -0.0892, -0.0785, 0.3281, -0.0033, 0.2898, -0.0681, -0.1148, -0.0985, 0.1408, 0.0398, -0.1564, 0.0737, 0.0903, 0.0147, 0.0950])" CHEMBL258918 MESTEROLONE C[C@H]1CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]12C "tensor([-0.1923, 0.0849, 0.0674, 0.4596, -0.0675, -0.2148, -0.1038, 0.3955, 0.1693, -0.2192, -0.1606, -0.1995, 0.6060, 0.0753, -0.4931, 0.0952, -0.2338, 0.4002, -0.3259, -0.3881, -0.2648, 1.1086, 0.1338, -0.0827, -0.1661, -0.3940, -0.3662, 0.5410, 0.4846, -0.1549, -3.1969, 0.4817])" CHEMBL259209 MILNACIPRAN CCN(CC)C(=O)C1(c2ccccc2)CC1CN "tensor([-0.0728, 0.1287, 0.0183, 0.3428, -0.1012, -0.0823, -0.5410, 0.5000, 0.0947, 0.2045, -0.5071, 0.0881, 0.9357, 0.3081, -0.3713, 0.1490, -0.2684, 0.2906, -0.0921, -0.3140, -0.1626, 0.8253, -0.1667, 0.2757, 0.1702, -0.5341, -0.3798, 0.7800, 0.1430, -0.1196, -4.4049, 0.2207])" CHEMBL26 SULPIRIDE CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC "tensor([-0.1079, 0.0380, 0.0579, 0.2618, -0.0990, -0.0854, -0.4336, 0.3719, 0.1217, 0.2047, -0.3339, 0.0344, 0.6040, 0.2889, -0.4731, 0.0491, -0.2240, 0.2179, -0.1390, -0.4684, -0.1360, 0.5089, -0.0126, 0.1184, 0.3052, -0.3583, -0.2284, 0.7746, 0.1632, -0.0476, -3.4036, 0.1949])" CHEMBL260538 ULIPRISTAL ACETATE CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C "tensor([-0.1906, -0.0588, 0.1945, 0.2387, 0.0643, -0.0110, -0.0639, 0.2180, 0.1625, 0.1614, -0.4522, -0.0328, 0.4291, 0.1396, -0.1706, -0.0845, -0.1395, 0.2581, -0.2074, -0.2312, -0.1913, 0.3616, -0.1514, 0.0107, 0.0710, -0.3319, -0.1407, 0.3980, 0.1826, 0.0933, -2.0103, 0.2423])" CHEMBL261772 MECLOCYCLINE SULFOSALICYLATE C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.O=C(O)c1cc(S(=O)(=O)O)ccc1O "tensor([-0.1756, -0.1261, 0.0307, 0.1317, 0.1830, -0.0533, -0.2567, 0.1265, 0.0017, -0.0564, -0.3901, 0.0923, 0.3147, 0.2206, -0.2444, -0.0730, -0.1104, 0.1083, 0.0420, -0.0568, -0.0227, 0.0525, -0.1387, 0.0529, 0.2093, -0.1582, -0.0146, 0.2264, -0.0064, -0.0308, -0.7915, -0.0361])" CHEMBL262777 VANCOMYCIN CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O "tensor([-0.0782, -0.0602, 0.2018, -0.0170, 0.1879, -0.0372, 0.0762, 0.2135, 0.0216, 0.1404, -0.3029, 0.0411, 0.1836, 0.0152, -0.1030, -0.0279, 0.0380, 0.0159, 0.0279, -0.2392, -0.1200, 0.0257, -0.0059, -0.0944, -0.0215, -0.1767, 0.1659, 0.2256, 0.1610, 0.0026, -0.5825, 0.0509])" CHEMBL264241 ANIDULAFUNGIN CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1 "tensor([ 0.0568, 0.0452, 0.1124, 0.0383, -0.0458, -0.0897, -0.0682, 0.0524, -0.0911, -0.0875, -0.1741, 0.0145, 0.1965, 0.0848, -0.1265, 0.1551, -0.2042, 0.0300, -0.0452, 0.0266, -0.0610, 0.2854, -0.0401, -0.0478, -0.0259, -0.1934, 0.0099, 0.2027, -0.1193, -0.0682, -0.7469, 0.0493])" CHEMBL264374 BEZAFIBRATE CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O "tensor([-0.2089, -0.0523, 0.2318, 0.0798, 0.1181, 0.0500, -0.1780, 0.4486, 0.0070, 0.0162, -0.5568, -0.0467, 0.6903, 0.1437, -0.3411, -0.0273, -0.3682, 0.2558, -0.1533, -0.2866, -0.3412, 0.6060, -0.1546, -0.0891, 0.1784, -0.3778, -0.1460, 0.6417, 0.1516, -0.4770, -2.9357, 0.2110])" CHEMBL266481 GLUCAGON CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O "tensor([-0.0210, 0.1248, 0.2442, 0.0576, 0.0458, -0.0596, -0.0115, 0.1428, 0.1168, 0.0589, -0.1074, 0.0299, 0.0342, -0.0657, -0.0152, 0.0043, -0.2690, -0.0429, -0.1553, 0.0426, 0.0300, 0.0287, -0.0152, -0.0545, 0.1766, 0.0096, -0.1247, -0.0513, -0.1000, 0.0646, -0.1329, -0.0899])" CHEMBL267345 AMPHOTERICIN B C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2 "tensor([-0.0250, 0.2510, -0.0832, 0.0601, 0.0370, -0.1179, -0.1049, 0.2524, -0.1450, 0.1643, -0.1143, 0.1097, -0.0172, 0.0084, -0.2363, 0.0013, -0.1660, 0.0929, -0.0400, -0.2481, -0.3675, 0.3627, -0.0667, 0.0038, 0.0196, -0.2476, -0.1139, 0.0867, 0.2496, 0.0306, -0.9815, 0.1084])" CHEMBL267648 PEFLOXACIN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 "tensor([-0.1483, -0.0561, -0.0881, 0.3732, 0.0188, -0.0476, -0.2922, 0.3985, 0.0210, 0.1803, -0.3938, 0.1216, 0.6538, 0.2450, -0.3782, 0.0447, -0.1692, 0.3523, 0.0106, -0.4417, -0.0204, 0.5471, -0.1076, 0.2096, 0.2075, -0.3358, -0.2067, 0.7559, 0.1244, -0.0038, -3.2449, 0.2725])" CHEMBL267744 TICRYNAFEN O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl "tensor([ 0.0559, -0.1192, -0.0422, -0.2391, 0.2052, 0.0324, 0.2301, 0.1046, -0.2260, 0.0022, -0.2379, 0.0053, 0.1724, 0.0111, -0.1180, -0.0053, -0.0742, -0.0373, 0.1720, 0.2476, -0.0588, 0.2102, 0.0913, 0.0181, -0.0226, 0.3141, 0.1480, -0.1584, -0.1541, -0.4128, 0.0456, -0.0193])" CHEMBL267894 AMOBARBITAL CCC1(CCC(C)C)C(=O)N=C(O)NC1=O "tensor([-0.2514, 0.1584, -0.0083, 0.6166, -0.3099, -0.1070, -0.4081, 0.5659, 0.2250, 0.2949, -0.7045, 0.0740, 0.8704, 0.4023, -0.4514, 0.0363, -0.3925, 0.3003, -0.2179, -0.4098, -0.2435, 0.7967, -0.0708, 0.2529, 0.1272, -0.4671, -0.4152, 1.0815, 0.1715, -0.1436, -4.9594, 0.2735])" CHEMBL267936 MECAMYLAMINE CNC1(C)C2CCC(C2)C1(C)C "tensor([-0.4211, 0.1999, 0.0752, 0.5477, -0.0080, -0.1779, -0.7823, 0.9151, 0.6166, 0.1131, -0.9331, -0.0836, 0.9750, 0.2680, -0.6141, -0.0538, -0.8062, 0.6223, -0.5724, -0.8085, -0.6228, 1.1337, -0.5120, 0.0625, 0.3718, -0.6972, -0.6710, 1.0417, 0.4730, -0.3361, -6.3874, 0.2066])" CHEMBL268164 CYCLOBARBITAL CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O "tensor([-0.2137, 0.0497, 0.1355, 0.5750, -0.1288, -0.1302, -0.5703, 0.6458, 0.2050, 0.3285, -0.7635, 0.0767, 0.7742, 0.2987, -0.4634, 0.1769, -0.3210, 0.2507, -0.1214, -0.3952, -0.1975, 0.6471, -0.0634, 0.2497, 0.2082, -0.4038, -0.4239, 0.9968, 0.1988, -0.1503, -4.6666, 0.2374])" CHEMBL268869 SULFAMETHOXYPYRIDAZINE COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1 "tensor([ 0.0108, -0.1116, 0.6005, 0.0322, 0.2298, -0.0650, 0.0366, 0.5475, 0.0201, 0.1392, -0.7718, -0.0577, 0.8754, 0.2355, -0.5097, -0.1955, -0.5494, 0.4676, 0.0244, -0.3739, -0.8447, 0.8904, -0.2109, -0.1247, -0.1426, -0.4865, 0.2114, 0.9072, 0.2510, -1.0473, -3.8786, 0.1349])" CHEMBL269732 TACROLIMUS C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC "tensor([-0.0696, 0.1357, -0.0993, 0.0905, 0.0107, 0.0438, 0.0344, 0.1270, -0.0485, 0.1709, -0.1802, 0.0589, -0.0225, -0.0075, -0.1412, -0.0328, -0.0215, 0.1918, 0.0032, -0.2607, -0.2542, 0.1230, -0.1247, 0.1670, 0.0861, -0.2673, -0.1547, 0.1610, 0.1227, -0.0207, -0.6303, 0.1349])" CHEMBL27 PROPRANOLOL CC(C)NCC(O)COc1cccc2ccccc12 "tensor([ 0.0118, 0.0875, 0.2379, 0.1387, -0.0286, -0.1246, -0.1986, 0.4392, 0.1637, 0.1669, -0.4767, 0.1215, 0.9077, 0.2570, -0.3717, -0.0865, -0.2784, 0.3121, -0.1309, -0.4216, -0.5700, 0.9578, -0.1295, 0.0211, -0.0241, -0.7155, -0.2352, 0.8317, 0.2870, -0.5454, -3.9392, 0.1611])" CHEMBL270190 ALVIMOPAN C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 "tensor([-0.2389, 0.0445, 0.3101, 0.2838, 0.0153, -0.1394, 0.1171, 0.3207, 0.2090, 0.0873, -0.1658, 0.0169, 0.6128, 0.2092, -0.3043, -0.0576, -0.2098, 0.1868, -0.0518, -0.4066, -0.1149, 0.5969, -0.0499, -0.0738, 0.0118, -0.3656, -0.1412, 0.3177, 0.3975, 0.0808, -2.2848, 0.1512])" CHEMBL271227 ABIRATERONE ACETATE CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(c5cccnc5)[C@@]4(C)CC[C@@H]32)C1 "tensor([-0.2166, -0.0449, 0.0566, 0.1182, 0.1016, 0.0057, -0.2179, 0.4047, 0.1886, 0.0391, -0.1865, -0.0287, 0.4905, 0.0369, -0.3203, 0.0471, -0.1648, 0.1554, -0.2013, -0.2975, -0.2749, 0.6169, -0.1436, -0.0449, 0.1077, -0.3032, -0.3042, 0.2946, 0.4744, -0.0987, -2.4397, 0.3555])" CHEMBL27193 DILEVALOL C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1 "tensor([-0.3486, 0.1482, 0.5808, 0.4085, -0.0505, -0.1908, 0.1266, 0.3923, 0.1827, 0.1029, -0.4820, 0.0035, 0.7614, 0.1510, -0.3644, -0.0447, -0.4008, 0.2820, -0.1952, -0.4333, 0.0464, 0.8404, -0.1628, -0.0567, -0.0610, -0.5680, -0.3066, 0.2153, 0.4482, 0.2279, -3.0418, 0.1574])" CHEMBL273575 NOMIFENSINE CN1Cc2c(N)cccc2C(c2ccccc2)C1 "tensor([-0.2488, 0.3041, 0.7815, 0.6168, 0.0071, -0.0663, 0.0408, 0.4869, 0.4625, 0.1493, -0.5899, -0.1071, 0.9280, 0.3272, -0.2502, -0.1948, -0.4840, 0.3493, -0.2128, -0.3417, 0.0202, 1.1495, -0.5136, 0.0198, -0.0813, -0.8291, -0.3502, 0.1582, 0.5132, 0.2158, -4.1649, 0.0874])" CHEMBL276520 INDALPINE c1ccc2c(CCC3CCNCC3)c[nH]c2c1 "tensor([-0.2592, 0.1478, 0.3264, 0.1066, 0.0925, 0.1712, 0.1898, 0.1416, 0.0759, -0.0453, -0.1297, 0.3165, 0.4270, 0.1192, -0.0828, 0.2631, -0.1136, 0.4179, -0.2824, -0.2216, -0.2110, 0.6093, -0.2330, 0.1159, 0.3051, -0.7331, -0.5795, 0.3307, 0.2371, 0.0526, -2.6936, -0.0919])" CHEMBL276832 HYDRALAZINE NNc1nncc2ccccc12 "tensor([ 0.1379, -0.0481, 0.3863, 0.0536, 0.2398, 0.0785, -0.1154, 0.4025, 0.3162, -0.2666, -0.4422, 0.0968, 0.4902, -0.0608, -0.4738, -0.0862, -0.2521, 0.3606, -0.1705, -0.1433, -0.7379, 0.6880, -0.1588, -0.0591, -0.3257, -0.4896, 0.0848, 0.5378, 0.3570, -0.4644, -3.6415, 0.4733])" CHEMBL277062 BROMAZEPAM O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1 "tensor([-0.0268, -0.1415, -0.1242, -0.3997, 0.0601, 0.0838, -0.0436, 0.0061, -0.1300, -0.1561, -0.2109, -0.0437, 0.2029, 0.1185, -0.0362, 0.0074, -0.0486, -0.1205, -0.0322, 0.2446, 0.0451, 0.2154, -0.0227, -0.0650, 0.1378, 0.3379, 0.0973, -0.2014, -0.1339, 0.0849, 0.0117, 0.0555])" CHEMBL277100 TEMAFLOXACIN CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1 "tensor([-4.1091e-02, 4.2128e-02, 2.3965e-01, 2.6746e-01, 1.7723e-01, -7.3030e-02, -1.5201e-01, 3.8951e-01, -5.1503e-02, 1.3141e-01, -5.3578e-01, 5.7287e-02, 6.0969e-01, 5.5126e-02, -1.9084e-01, 4.4258e-02, -2.9609e-01, 2.5387e-01, -4.3461e-02, -2.3439e-01, -3.1445e-01, 5.2592e-01, -6.7470e-02, -1.6748e-03, 5.3253e-02, -3.6236e-01, 9.2399e-03, 6.5606e-01, 1.6234e-01, -5.0547e-01, -2.3834e+00, 2.5408e-01])" CHEMBL277474 ANTIPYRINE Cc1cc(=O)n(-c2ccccc2)n1C "tensor([-0.0311, 0.0247, 0.3020, 0.5173, 0.0906, -0.2871, -0.4628, 0.7610, 0.3462, 0.2709, -0.8295, 0.0393, 1.2076, 0.4071, -0.5497, -0.1593, -0.4497, 0.3905, -0.0360, -0.4981, -0.7763, 1.0920, -0.2971, -0.0508, -0.1520, -0.6925, -0.2676, 1.0868, 0.5176, -0.4867, -5.3567, 0.1660])" CHEMBL277522 FENBUFEN O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1 "tensor([-0.0159, -0.2319, -0.1037, -0.2992, 0.0088, 0.1534, 0.0440, -0.0663, -0.0035, -0.0834, -0.1187, -0.0816, 0.1162, 0.1254, 0.1616, 0.0724, 0.1613, -0.0681, -0.0837, 0.2433, -0.0075, 0.1970, -0.0313, -0.2249, -0.0286, 0.1598, 0.1087, -0.0884, -0.0935, 0.0577, 0.0013, 0.0407])" CHEMBL277535 BIFONAZOLE c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1 "tensor([-0.2397, 0.0042, 0.5523, -0.0769, 0.0794, 0.0503, 0.1413, 0.0346, 0.0242, -0.1256, -0.1923, 0.2590, 0.4660, 0.1961, -0.0661, 0.1289, -0.0282, 0.2370, -0.1425, 0.0399, -0.0395, 0.6427, -0.1819, -0.0148, 0.1697, -0.5856, -0.2469, 0.1897, 0.2589, 0.1922, -1.8280, -0.0451])" CHEMBL278020 NEOSTIGMINE CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1 "tensor([-0.2753, 0.1666, 0.3717, 0.1693, 0.2204, -0.0989, -0.3823, 0.5060, 0.2853, 0.2310, -0.8155, -0.1536, 0.8096, 0.4046, -0.6015, -0.3052, -0.5060, 0.4363, -0.1545, -0.6464, -0.6262, 0.9242, -0.4066, 0.0598, 0.0489, -0.5046, 0.0103, 0.9328, 0.3410, -0.7753, -4.6943, 0.0537])" CHEMBL27810 CELIPROLOL CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1 "tensor([-0.1028, 0.1112, 0.0284, 0.2302, -0.0607, -0.0870, -0.2025, 0.3535, 0.0779, 0.1667, -0.2429, 0.0685, 0.5268, 0.1809, -0.4039, 0.0975, -0.3196, 0.2228, -0.0638, -0.2658, -0.1758, 0.5725, -0.0340, 0.1509, 0.1798, -0.2036, -0.2031, 0.6939, 0.0827, -0.3199, -2.8641, 0.0903])" CHEMBL278172 BENZOCAINE CCOC(=O)c1ccc(N)cc1 "tensor([-0.2108, 0.0161, 0.1232, 0.3668, -0.3012, -0.0921, -0.6449, 0.6542, 0.0328, 0.1482, -0.8220, 0.0674, 1.3676, 0.5496, -0.6872, 0.1977, -0.5161, 0.4315, -0.1676, -0.5113, -0.2665, 1.4987, -0.0275, 0.2033, 0.3618, -0.7960, -0.3572, 1.3237, 0.2370, -0.0579, -6.6475, 0.4183])" CHEMBL278398 PHENINDAMINE CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12 "tensor([-0.2104, 0.0763, 0.4775, 0.4588, 0.0051, -0.0133, -0.1780, 0.4717, 0.4036, 0.0720, -0.6346, -0.0733, 0.8922, 0.2861, -0.1548, -0.2020, -0.3582, 0.2726, -0.1846, -0.2414, -0.1703, 0.8123, -0.5151, 0.0312, -0.1095, -0.6969, -0.3112, 0.3087, 0.3582, 0.1064, -3.7495, 0.1593])" CHEMBL278623 MACIMORELIN CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O "tensor([-0.0430, 0.1245, 0.6127, 0.1707, 0.1009, -0.0901, 0.0819, 0.3052, 0.2923, 0.2019, -0.4573, 0.0916, 0.4969, 0.1127, -0.1451, -0.0056, -0.1363, 0.1262, 0.0153, -0.3086, -0.0084, 0.4901, -0.2515, 0.0262, -0.0971, -0.4093, -0.3052, 0.0885, 0.2794, 0.3558, -2.0820, 0.0338])" CHEMBL278819 MINAPRINE Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1 "tensor([-1.6524e-01, 6.7804e-02, 6.8275e-01, 5.2687e-01, 7.3464e-02, -1.6004e-01, 3.2547e-02, 1.7116e-01, 2.5415e-01, 3.6688e-01, -2.9628e-01, -2.1002e-02, 7.3674e-01, 1.9889e-01, -2.6942e-01, 7.9537e-05, -4.2942e-01, 4.1735e-01, -1.5098e-02, -5.1934e-01, 5.4029e-02, 9.4245e-01, -4.5330e-01, -4.7016e-02, 9.9979e-02, -6.5355e-01, -4.8689e-01, 3.3016e-01, 3.1851e-01, 3.0137e-01, -3.3753e+00, 1.8815e-01])" CHEMBL279516 INDORAMIN O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1 "tensor([ 0.0578, -0.0004, 0.2598, -0.1622, 0.0197, 0.0459, 0.2644, -0.0248, 0.0551, 0.0777, 0.0417, -0.0044, 0.0350, 0.0732, 0.0635, 0.0973, 0.0679, -0.0521, 0.0702, -0.0235, 0.1052, 0.1495, -0.1540, 0.0363, -0.0546, 0.0756, -0.1536, -0.3803, 0.0129, 0.2676, 0.0104, -0.0525])" CHEMBL279816 TRICHLOROETHYLENE ClC=C(Cl)Cl "tensor([ 0.0594, 0.0609, -0.5658, -0.3146, -0.6794, -0.1941, -0.2971, 0.0983, -0.5618, 1.4295, -0.9711, 0.1480, 0.4511, 0.1550, 0.5028, 0.0533, 0.0230, 0.4377, 0.3452, 0.3455, 0.1812, -0.1626, 0.0819, -0.5802, 0.2620, 0.7829, 0.2316, -0.5271, -0.0946, 0.1351, -0.4509, 0.2378])" CHEMBL282042 SAQUINAVIR MESYLATE CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.CS(=O)(=O)O "tensor([ 7.3069e-03, 9.9126e-02, 1.3409e-01, 1.2190e-01, -3.0953e-02, 8.6126e-02, -1.4398e-01, 1.2937e-01, 1.2097e-01, 3.0087e-02, -2.0615e-01, -8.6781e-02, 1.6320e-01, 8.5570e-02, -1.4292e-01, 3.3132e-02, -2.1134e-01, 1.0580e-01, 9.5897e-06, -6.6141e-02, -6.8044e-02, 4.1217e-01, -1.8309e-01, -6.0918e-02, 2.8173e-02, -1.6895e-01, -1.7923e-01, 6.8216e-02, 1.5634e-01, 1.7103e-03, -1.2811e+00, 9.9395e-02])" CHEMBL282052 METHAQUALONE Cc1ccccc1-n1c(C)nc2ccccc2c1=O "tensor([-0.1290, 0.2814, 1.0800, 0.2490, -0.0234, -0.2061, 0.1204, 0.3813, 0.5198, 0.3143, -0.7603, -0.0259, 0.8280, 0.4479, -0.4462, -0.0507, -0.5613, 0.2289, -0.1155, -0.2920, 0.0216, 0.9324, -0.5061, -0.0532, -0.0118, -0.6206, -0.3697, 0.4340, 0.6154, -0.2245, -3.9205, 0.1788])" CHEMBL282121 MEBEVERINE CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1 "tensor([-1.0172e-01, 9.7189e-04, 3.2416e-01, 2.4122e-01, -1.7304e-02, -2.3798e-02, -5.8617e-02, 1.5178e-01, 8.5839e-02, 2.3512e-01, -2.4181e-01, -6.9486e-03, 5.1389e-01, 2.6663e-01, -2.8502e-01, 4.8278e-02, -2.3224e-01, 2.1476e-01, -2.9432e-02, -3.8599e-01, 8.7891e-02, 5.4447e-01, -7.2432e-02, 8.2959e-02, 2.5004e-01, -3.6987e-01, -2.2480e-01, 4.1587e-01, 4.9893e-02, 1.5813e-01, -2.4845e+00, 1.4261e-01])" CHEMBL28218 BROMPERIDOL O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1 "tensor([-0.0931, -0.2496, -0.0917, -0.1209, 0.0595, 0.1317, 0.0413, -0.0157, -0.1692, -0.0830, -0.0802, -0.0615, 0.1139, -0.0099, 0.0296, 0.0645, 0.0185, -0.0030, -0.0413, 0.0557, -0.0576, 0.0675, 0.0292, -0.1561, 0.1395, 0.1458, 0.0748, -0.0822, -0.1844, 0.1324, 0.0458, 0.0625])" CHEMBL282468 CHOLINE CHLORIDE C[N+](C)(C)CCO.[Cl-] "tensor([-0.5989, 0.2742, 0.1156, 1.2190, 0.2173, -0.2196, -1.1770, 1.0577, 0.5340, 0.2783, -0.8911, -0.4455, 1.6693, 0.3316, -0.8191, -0.2959, -0.9729, 0.9905, -0.4708, -1.3293, -0.8562, 2.0942, -0.7343, 0.0694, 0.1766, -1.1773, -0.5553, 1.3314, 0.5389, -0.5066, -9.6452, 0.1304])" CHEMBL282575 ESTRADIOL BENZOATE C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O "tensor([-0.1476, 0.1463, 0.2372, 0.1950, -0.0559, -0.0481, -0.2240, 0.3168, 0.1398, 0.0146, -0.4512, -0.2589, 0.5577, 0.2652, -0.3935, -0.0631, -0.3509, 0.2299, -0.2299, -0.2857, -0.1338, 0.6004, -0.1748, -0.0990, -0.0317, -0.4426, -0.1778, 0.2980, 0.2055, -0.0280, -2.5717, 0.2448])" CHEMBL282724 SITAXENTAN Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2 "tensor([-0.0134, 0.2464, 0.5104, 0.3945, -0.0155, -0.1286, 0.1524, 0.3376, 0.2618, 0.1890, -0.5868, -0.0554, 0.6085, 0.1880, -0.2641, -0.0885, -0.4220, 0.2753, -0.0862, -0.2386, -0.0195, 0.4893, -0.2021, -0.1116, 0.0083, -0.3911, -0.2444, 0.3167, 0.3935, 0.1385, -2.4782, 0.2304])" CHEMBL28333 MEDAZEPAM CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21 "tensor([-3.0608e-01, -1.2403e-01, -3.9190e-03, 9.5201e-02, 8.4381e-02, 4.3559e-02, -4.2367e-01, 4.9354e-01, 1.0035e-01, -1.2338e-01, -5.6003e-01, -1.7454e-01, 8.9840e-01, 3.0713e-01, -3.9651e-01, -1.6367e-01, -4.2645e-01, 3.9448e-01, -1.2169e-01, -4.4106e-01, -4.0381e-01, 1.0194e+00, -3.4393e-01, 5.9513e-02, 1.6342e-01, -6.0156e-01, -2.6103e-01, 5.0845e-01, 2.0612e-01, -6.1868e-02, -3.9477e+00, 1.5194e-01])" CHEMBL284348 DALFAMPRIDINE Nc1ccncc1 "tensor([-5.1561e-01, 2.6260e-01, 8.8136e-02, 5.2959e-01, 5.2700e-01, 2.7267e-01, -5.2794e-01, 5.3107e-01, 9.2541e-01, -6.4674e-01, -3.9148e-01, 1.1505e-01, 6.6026e-01, 1.7901e-03, -4.1562e-01, -2.2181e-01, -4.5301e-01, 5.3264e-01, 1.4872e-01, -2.5353e-01, -8.9474e-01, 1.1556e+00, -5.9816e-01, -9.9180e-02, -3.2471e-01, -6.9058e-01, 1.6804e-02, 3.7876e-01, 5.9117e-01, -2.3268e-01, -6.5078e+00, 8.6903e-01])" CHEMBL284906 NICORANDIL O=C(NCCO[N+](=O)[O-])c1cccnc1 "tensor([ 0.0729, -0.1334, -0.1378, -0.2631, 0.0231, -0.0246, -0.0464, 0.0315, -0.0919, 0.0082, 0.0369, -0.1010, 0.0763, 0.0575, -0.0628, 0.0735, 0.1172, -0.1851, 0.1352, -0.0205, -0.0737, 0.1091, -0.0315, -0.0326, 0.0288, 0.4178, -0.0295, -0.3579, -0.0227, 0.0313, -0.0647, -0.0930])" CHEMBL285674 ESTAZOLAM Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2 "tensor([-0.1198, -0.1457, -0.2512, -0.2857, -0.1857, 0.0564, 0.0006, 0.0509, -0.2469, 0.1112, -0.2335, -0.0660, 0.3385, 0.1683, 0.0760, -0.0650, 0.1331, 0.0365, 0.1194, 0.1821, 0.1108, 0.0043, 0.1150, -0.1558, 0.0228, 0.0783, -0.0007, -0.1406, 0.0246, 0.0558, 0.0449, 0.0585])" CHEMBL285802 ZOTEPINE CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21 "tensor([-0.1461, -0.0607, 0.2906, 0.0874, 0.1241, 0.0929, -0.2800, 0.3052, 0.0357, 0.0744, -0.5755, -0.0832, 0.6758, 0.0898, -0.2160, -0.0614, -0.2702, 0.3624, -0.0781, -0.2970, -0.5738, 0.9583, -0.3136, -0.0685, -0.0731, -0.6091, 0.0082, 0.6599, 0.2437, -0.4403, -3.3615, 0.2030])" CHEMBL288441 BOSUTINIB COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl "tensor([-1.6868e-02, -2.2164e-02, 6.3771e-02, 2.0213e-01, 2.7194e-01, 2.5837e-02, -3.6648e-02, 2.5261e-01, -1.8614e-03, 1.7105e-01, -3.1207e-01, -6.9103e-02, 3.9478e-01, 1.2089e-01, -1.5422e-01, -5.9448e-02, -2.6440e-01, 3.1538e-01, 7.5265e-02, -3.6372e-01, -3.0725e-01, 4.9558e-01, -1.1738e-01, 1.8576e-02, 8.1254e-03, -3.2032e-01, 1.9798e-02, 4.9210e-01, 6.9889e-02, -3.9338e-01, -1.9723e+00, 1.2915e-01])" CHEMBL288470 AMINOPYRINE Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C "tensor([-0.1554, 0.0979, 0.2760, 0.4255, 0.1552, -0.1225, -0.4239, 0.6301, 0.2431, 0.2373, -0.7088, -0.0424, 1.0013, 0.3185, -0.4308, -0.0359, -0.2947, 0.3306, 0.0097, -0.4478, -0.5211, 0.8325, -0.2995, 0.0414, -0.0687, -0.5121, -0.2856, 0.9763, 0.4573, -0.5525, -4.3574, 0.1539])" CHEMBL289469 GRANISETRON CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2 "tensor([-0.1541, 0.1851, 0.1281, 0.1868, 0.2028, -0.0823, -0.2594, 0.4957, 0.2164, 0.1115, -0.4269, -0.0544, 0.5565, 0.2175, -0.2817, -0.0578, -0.2500, 0.3202, -0.2114, -0.5383, -0.4930, 0.6760, -0.2896, 0.0790, 0.0549, -0.3723, -0.2324, 0.5051, 0.2154, -0.4090, -3.2462, -0.0165])" CHEMBL29 BENZYLPENICILLIN CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O "tensor([-0.1517, 0.0066, 0.4401, 0.4533, 0.1115, -0.1332, 0.0813, 0.3415, 0.2815, 0.3914, -0.5645, 0.0257, 0.7347, 0.2122, -0.3049, -0.0779, -0.4458, 0.1976, -0.1735, -0.2332, -0.1779, 0.5896, -0.2771, -0.0129, -0.0224, -0.5284, -0.3020, 0.5690, 0.5178, -0.0527, -3.1894, 0.1622])" CHEMBL290106 BITHIONOL Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O "tensor([ 0.1164, -0.2322, 0.3862, -0.2709, 0.4933, 0.0127, 0.4329, 0.2024, -0.2133, -0.0599, -0.3793, 0.0789, 0.1767, -0.0535, -0.2457, -0.1377, -0.0982, 0.0857, 0.0089, -0.0503, -0.2471, 0.1903, 0.2188, -0.2881, -0.1819, 0.1320, 0.6134, 0.2378, -0.0813, -0.7438, -0.6627, 0.2625])" CHEMBL290916 EDARAVONE CC1=NN(c2ccccc2)C(=O)C1 "tensor([-0.1790, 0.1957, 0.3773, 0.3965, 0.0314, -0.1554, -0.3988, 0.7268, 0.3728, 0.2893, -0.9381, -0.1744, 1.3051, 0.5468, -0.5083, -0.1574, -0.6892, 0.3785, -0.1484, -0.4284, -0.7495, 1.1692, -0.3692, 0.0449, -0.0366, -0.6515, -0.3810, 1.1706, 0.4150, -0.8835, -5.7897, 0.2257])" CHEMBL290960 NIFURTIMOX CC1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o1 "tensor([-0.1404, 0.0939, 0.3146, 0.6133, -0.0866, -0.1730, -0.3525, 0.4072, 0.2228, 0.2378, -0.3448, -0.0346, 0.9126, 0.2672, -0.4425, -0.0770, -0.3961, 0.3040, 0.0052, -0.6530, -0.2295, 0.7805, -0.2602, 0.0718, 0.2920, -0.5779, -0.3517, 0.6897, 0.2293, 0.0053, -3.9361, 0.1769])" CHEMBL291157 ROSOXACIN CCn1cc(C(=O)O)c(=O)c2ccc(-c3ccncc3)cc21 "tensor([-0.0980, -0.1659, -0.0228, 0.1593, -0.0300, 0.0055, -0.3403, 0.4582, 0.0245, 0.0815, -0.6035, 0.1866, 0.7574, 0.2335, -0.2734, 0.1357, -0.1096, 0.3096, -0.0755, -0.2420, -0.0695, 0.7193, -0.1828, 0.1516, 0.0894, -0.5047, -0.2426, 0.7583, 0.2682, 0.0108, -3.5572, 0.3672])" CHEMBL291338 3,3',4',5-TETRACHLOROSALICYLANILIDE O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O "tensor([-0.1493, -0.2775, 0.0549, -0.4571, 0.2546, 0.0683, 0.2195, 0.0364, -0.3138, -0.0699, -0.2568, -0.0238, 0.1552, 0.0026, -0.1892, -0.0299, 0.0118, 0.0346, -0.0247, 0.0995, 0.0194, 0.2729, 0.1905, -0.1884, 0.0876, 0.2793, 0.2878, -0.0370, -0.1186, -0.1609, 0.0588, 0.0938])" CHEMBL29411 THYMOL Cc1ccc(C(C)C)c(O)c1 "tensor([-6.7209e-01, 2.2909e-01, 1.5166e+00, 9.5737e-01, 1.0235e-01, -3.1210e-01, 6.3218e-02, 5.8845e-01, 5.5012e-01, 5.5796e-01, -9.7149e-01, -3.5877e-03, 1.5361e+00, 3.1933e-01, -7.1351e-01, -1.9376e-01, -1.0726e+00, 7.6393e-01, -3.8464e-01, -7.9923e-01, 4.5706e-01, 1.7695e+00, -6.6639e-01, -2.0073e-01, 2.9725e-01, -1.1993e+00, -9.1547e-01, 4.7571e-01, 6.0724e-01, 3.1505e-01, -6.8907e+00, 4.2544e-01])" CHEMBL294199 CAPSAICIN COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O "tensor([-0.1367, 0.1357, 0.2227, 0.2340, 0.1250, -0.0078, -0.2350, 0.4821, 0.1593, 0.1112, -0.5482, -0.0399, 0.5609, 0.0677, -0.3193, -0.1190, -0.5218, 0.3883, -0.2920, -0.5046, -0.5531, 0.7237, -0.2035, -0.0348, 0.1014, -0.4656, -0.1344, 0.5708, 0.1093, -0.5476, -3.3692, 0.1202])" CHEMBL296306 LACTULOSE OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O "tensor([-0.1468, 0.1167, -0.0016, 0.1116, 0.2463, -0.1040, -0.0251, 0.1362, -0.0863, 0.3212, 0.0292, 0.1322, -0.0028, -0.2289, -0.2295, -0.0413, -0.0205, -0.0108, -0.0056, -0.2848, -0.2510, -0.1497, 0.1198, -0.0663, 0.0668, -0.0861, 0.1692, -0.1153, -0.2325, -0.0415, -0.5418, -0.1579])" CHEMBL296419 ASTEMIZOLE COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 "tensor([-5.4744e-02, 8.8108e-02, 5.3668e-01, 8.9845e-02, 1.3706e-01, -2.3311e-02, 1.9499e-01, 3.1185e-01, 4.5058e-02, 1.0526e-01, -3.3206e-01, 4.3085e-02, 4.5080e-01, 1.3806e-01, -1.9854e-01, -9.4964e-02, -3.0772e-01, 2.2775e-01, -7.9751e-02, -3.0378e-01, -3.3916e-01, 6.1530e-01, -1.9294e-01, -6.5078e-02, 5.5862e-03, -4.1912e-01, 1.5592e-03, 3.0113e-01, 1.4399e-01, -3.7869e-01, -2.1025e+00, 3.4222e-02])" CHEMBL296913 PARECOXIB SODIUM CCC(=O)[N-]S(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1.[Na+] "tensor([ 0.1015, -0.0062, -0.1390, 0.2011, -0.1416, -0.0992, -0.3091, 0.3280, 0.1152, 0.0923, -0.5497, 0.0538, 0.6577, 0.2909, -0.1659, 0.0214, -0.1974, 0.1748, -0.0514, -0.0294, -0.1678, 0.6461, -0.0060, 0.1019, 0.0062, -0.4060, -0.2502, 0.5194, 0.2247, 0.0812, -2.8437, 0.2041])" CHEMBL297302 BENPERIDOL O=C(CCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(F)cc1 "tensor([ 0.0487, -0.0734, -0.0187, -0.2896, 0.0669, 0.0537, 0.1856, 0.0420, -0.1031, 0.0390, -0.0039, 0.0222, -0.0024, 0.0376, -0.0213, 0.0407, -0.0644, -0.0304, -0.0237, 0.0124, -0.1677, 0.0952, -0.0179, -0.0438, 0.0687, 0.1926, 0.0558, -0.0718, -0.1090, -0.2351, 0.0461, -0.0091])" CHEMBL298470 TAFENOQUINE COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1 "tensor([-6.2564e-02, -1.0379e-01, 2.1619e-01, 4.8073e-03, 3.4366e-01, 1.9733e-03, -2.4320e-02, 3.0159e-01, 2.8822e-02, 1.4118e-01, -4.9540e-01, -9.1941e-02, 4.5991e-01, 1.7100e-01, -2.6763e-01, -8.1348e-02, -2.1987e-01, 3.1639e-01, -4.7723e-03, -3.5060e-01, -3.1419e-01, 4.9838e-01, -7.5709e-02, -2.2449e-02, 5.9457e-03, -3.4541e-01, 2.9811e-02, 4.8745e-01, 9.2717e-02, -5.6457e-01, -2.1766e+00, 6.0399e-02])" CHEMBL299400 BUTORPHANOL TARTRATE O=C(O)C(O)C(O)C(=O)O.Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3 "tensor([-0.0890, 0.0247, -0.0763, 0.0962, 0.0683, -0.1004, 0.1413, 0.0676, -0.0695, 0.0580, 0.1123, 0.1324, -0.0044, -0.0135, -0.2431, -0.0302, -0.1383, -0.0603, -0.0367, -0.1349, 0.0068, 0.0026, 0.1557, -0.1094, 0.0585, 0.1699, 0.1396, -0.1194, -0.2156, -0.2368, 0.1109, -0.2704])" CHEMBL3 NICOTINE CN1CCC[C@H]1c1cccnc1 "tensor([-4.8435e-01, 7.2236e-02, 4.3489e-01, 6.5993e-01, 7.8852e-02, -2.4950e-02, -3.9328e-01, 7.7435e-01, 4.5579e-01, 2.8443e-01, -7.9075e-01, -2.5209e-01, 1.2361e+00, 3.3144e-01, -4.9007e-01, -2.4722e-01, -6.8788e-01, 5.4519e-01, -2.9420e-01, -8.0168e-01, -5.1079e-01, 1.3262e+00, -6.9613e-01, 1.7835e-01, -3.9542e-02, -1.0054e+00, -5.8469e-01, 6.5864e-01, 5.8897e-01, -6.5508e-04, -6.3844e+00, 1.8970e-01])" CHEMBL30 CIMETIDINE CN/C(=N/CCSCc1nc[nH]c1C)NC#N "tensor([-2.9416e-01, 2.3988e-01, 5.9528e-01, 6.9863e-01, -1.1723e-01, -1.6394e-01, -1.2923e-01, 6.7602e-01, 3.5756e-01, 2.0226e-01, -3.4242e-01, -1.6241e-01, 7.7725e-01, 1.7836e-01, -4.1822e-01, 1.6818e-03, -8.2749e-01, 4.1157e-01, -2.3741e-01, -5.2731e-01, -1.5771e-01, 9.7361e-01, -5.1594e-01, 1.2660e-01, 2.3511e-01, -5.2450e-01, -6.4317e-01, 5.5764e-01, 6.1592e-01, 6.1706e-02, -4.4094e+00, 1.6696e-01])" CHEMBL30008 FLUNARIZINE Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1 "tensor([-0.0330, -0.0026, 0.2146, -0.1669, -0.1247, 0.0110, 0.2007, -0.0169, -0.2212, 0.1591, -0.0120, 0.0988, 0.1674, 0.0237, 0.1021, -0.0222, -0.0336, 0.0571, 0.0214, 0.0478, 0.0424, 0.1781, -0.0119, -0.1835, 0.0999, -0.1236, 0.0363, -0.2470, 0.0537, 0.2281, 0.0946, 0.0796])" CHEMBL30116 PIPEMIDIC ACID CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21 "tensor([-0.0662, 0.0634, -0.1012, 0.3600, -0.0499, -0.1504, -0.3071, 0.4760, 0.0798, 0.1833, -0.5154, 0.1502, 0.7098, 0.2837, -0.3561, 0.0506, -0.1701, 0.3445, -0.1185, -0.5066, -0.1539, 0.4061, -0.1900, 0.3556, 0.0747, -0.2864, -0.3822, 0.7540, 0.2316, 0.0455, -3.5823, 0.3096])" CHEMBL301265 PRAMIPEXOLE CCCN[C@H]1CCc2nc(N)sc2C1 "tensor([-0.0086, 0.3783, 0.7892, 0.7025, -0.3364, -0.1912, -0.0871, 0.7130, 0.2553, 0.4709, -0.7435, 0.1327, 1.0420, 0.1235, -0.5354, 0.2577, -0.4672, 0.3831, -0.2097, -0.6757, -0.0766, 1.0216, -0.0896, 0.2967, 0.0766, -0.8201, -0.7824, 0.5740, 0.4640, 0.3484, -5.7267, 0.3058])" CHEMBL301267 ARTEMOTIL CCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3 "tensor([-0.0857, 0.0768, 0.0407, 0.3552, -0.0391, -0.0683, -0.0648, 0.3260, -0.0160, 0.5180, -0.3580, 0.1413, 0.5981, -0.0126, -0.3174, 0.1708, -0.1916, 0.3481, -0.0559, -0.5636, -0.3599, 0.6275, 0.2808, 0.2077, 0.1579, -0.5961, -0.2697, 0.6968, 0.2534, -0.2694, -3.4913, 0.3759])" CHEMBL30219 METHOHEXITAL SODIUM C=CCC1(C(C)C#CCC)C(=O)[N-]C(=O)N(C)C1=O.[Na+] "tensor([-0.1879, 0.0966, 0.0673, 0.3526, 0.0728, -0.0243, -0.3000, 0.2954, 0.2506, -0.0411, -0.4444, 0.2002, 0.5647, 0.1475, -0.1379, -0.1548, -0.2531, 0.3417, -0.1677, -0.2013, -0.3256, 0.3071, -0.3171, 0.0696, 0.2103, -0.4014, -0.3097, 0.4840, 0.1943, -0.1647, -2.1404, 0.1162])" CHEMBL302795 TENOXICAM CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O "tensor([-0.0065, 0.0784, 0.1521, 0.2184, 0.0211, -0.1068, -0.3479, 0.5214, 0.2274, -0.0340, -0.7504, -0.1489, 0.7330, 0.2117, -0.4095, -0.0473, -0.3807, 0.3512, 0.0154, -0.2452, -0.4981, 0.7149, -0.3210, 0.1355, -0.1273, -0.3026, -0.1222, 0.5988, 0.3028, -0.3343, -3.3539, 0.0609])" CHEMBL3039471 DIRITHROMYCIN CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O "tensor([-0.0734, 0.0667, -0.0411, 0.2555, 0.0653, -0.0372, -0.1698, 0.0629, -0.0850, 0.2395, 0.0086, 0.0100, 0.2006, -0.0368, -0.3175, 0.1972, -0.1923, -0.0538, 0.2101, -0.2241, -0.0942, 0.2733, 0.0032, 0.0547, 0.0655, -0.2427, -0.0970, 0.2091, 0.0389, -0.0709, -1.1602, 0.0194])" CHEMBL3039502 DUVELISIB C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 "tensor([ 0.0833, 0.0297, 0.2872, 0.1114, 0.0227, -0.1619, -0.0422, 0.4298, -0.0142, 0.1442, -0.6128, 0.0819, 0.5897, 0.0195, -0.2412, 0.0313, -0.3037, 0.2340, -0.0419, -0.0980, -0.4305, 0.5472, -0.2029, -0.0038, -0.2347, -0.4073, -0.1370, 0.4119, 0.5063, -0.2181, -2.3892, 0.2634])" CHEMBL3039504 NINTEDANIB ESYLATE CCS(=O)(=O)O.COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1 "tensor([ 0.0388, 0.0077, -0.0324, 0.0719, 0.0891, 0.0407, -0.1717, 0.1464, -0.0371, 0.0366, -0.1658, -0.0110, 0.3904, 0.1536, -0.2132, 0.0801, -0.1284, 0.2069, 0.1397, -0.1778, -0.1985, 0.4830, -0.0394, 0.0863, 0.0798, -0.1418, -0.0267, 0.2881, -0.0246, -0.0717, -1.5910, -0.0101])" CHEMBL3039508 NALDEMEDINE TOSYLATE CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1.Cc1ccc(S(=O)(=O)O)cc1 "tensor([ 3.4347e-02, -7.1148e-04, 2.8574e-01, 1.0695e-01, 1.0216e-01, 1.4431e-02, -1.7352e-02, 1.7761e-01, 6.7340e-02, 2.2891e-01, -2.9192e-01, 8.1407e-02, 2.8927e-01, 4.4743e-02, -1.4225e-01, 2.9328e-02, -2.8237e-01, 1.4885e-01, 1.0389e-02, -6.4810e-02, -7.5025e-02, 3.2533e-01, -1.8003e-01, -9.7652e-02, 1.1939e-01, -2.2178e-01, -1.4327e-01, 8.3437e-02, 2.0762e-01, 2.3443e-03, -1.2976e+00, 1.0041e-01])" CHEMBL3039514 ELBASVIR COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4)ccc32)c[nH]1)C(C)C "tensor([-0.0757, -0.0046, 0.1584, 0.0097, 0.0885, 0.0603, 0.0587, 0.0965, 0.0880, 0.0985, -0.3054, -0.0734, 0.2109, 0.1550, 0.0293, -0.0250, -0.2276, 0.1514, -0.0907, -0.1310, -0.0505, 0.3007, -0.1102, 0.0234, 0.0150, -0.2383, -0.1259, 0.1253, 0.1041, 0.0935, -1.0283, 0.0512])" CHEMBL3039537 SEBELIPASE ALFA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL3039566 SUCROFERRIC OXYHYDROXIDE C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O.O.O.O.[OH-].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Na+].[Na+].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3] "tensor([ 0.1673, -0.5792, 0.1706, 0.1794, 0.7428, 0.0357, -0.1848, 0.0049, 0.1085, 0.3178, -0.0530, -0.0742, -0.1303, 0.4014, -0.7712, -0.4487, -0.0244, 0.2322, -0.4927, -0.0714, 0.5037, -0.1236, 0.5992, 0.5501, 0.1261, -0.1841, 0.2423, 0.1747, -0.1297, -0.0420, -1.6541, -0.0303])" CHEMBL3039567 SODIUM GLYCEROPHOSPHATE O.O=P(O)(O)OCC([O-])C[O-].[Na+].[Na+] "tensor([-0.1164, 0.0130, -0.0188, 0.4462, 0.0929, -0.0210, -0.3069, 0.3460, 0.4886, -0.2887, -0.0190, 0.0783, 0.3351, -0.0620, -0.5473, -0.2242, -0.3591, 0.3923, -0.0753, -0.5706, -0.3896, 0.5018, -0.1602, 0.0292, -0.0170, -0.1956, -0.0455, 0.2440, 0.0203, -0.1771, -3.3515, 0.2743])" CHEMBL3039582 SECRETIN CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H](C(N)=O)C(C)C "tensor([-0.0121, 0.1521, 0.0731, 0.0396, 0.0249, -0.0749, -0.1255, 0.1861, 0.1317, 0.0364, -0.0761, 0.0464, 0.0116, -0.1167, -0.0552, 0.0402, -0.3049, -0.0362, -0.2239, 0.0117, -0.0294, -0.0267, 0.0345, -0.0420, 0.2353, 0.0698, -0.1601, 0.0263, -0.1460, -0.0477, -0.1932, -0.1033])" CHEMBL3039583 PASIREOTIDE NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O "tensor([-0.0468, 0.1657, 0.5487, 0.0847, 0.0219, -0.0541, 0.2462, 0.0242, 0.2218, 0.0389, -0.0919, 0.0041, 0.0770, 0.0601, -0.0137, -0.0083, -0.2442, 0.0240, -0.0585, 0.0277, 0.1841, 0.2568, -0.1415, 0.0173, 0.0305, -0.1551, -0.1258, -0.2434, 0.0504, 0.3230, -0.4296, 0.0248])" CHEMBL3039588 PASIREOTIDE DIASPARTATE NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O.N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O "tensor([-0.1133, 0.1360, 0.3991, 0.1236, 0.0306, -0.0285, 0.1847, 0.0265, 0.2306, -0.0058, -0.0321, -0.0116, 0.0581, 0.0523, -0.0349, -0.0529, -0.1162, -0.0136, 0.0242, 0.0205, 0.1548, 0.2046, -0.0921, -0.0309, 0.0273, -0.0823, -0.0902, -0.2068, 0.0767, 0.3341, -0.3213, -0.0121])" CHEMBL3039594 GENTAMICIN SULFATE CNC(C)[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C(C)N)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.O=S(=O)(O)O "tensor([-0.1019, 0.0791, -0.0861, 0.2254, 0.0393, -0.0275, -0.0618, 0.0259, -0.0831, -0.0129, 0.0914, 0.1094, 0.1393, -0.0436, -0.1875, 0.0808, -0.1054, -0.0876, 0.0140, -0.2243, -0.1253, 0.0023, -0.0204, -0.1709, -0.1073, -0.2296, -0.0498, 0.0580, 0.1122, -0.1060, -0.5350, -0.2281])" CHEMBL3039596 FOSINOPRIL SODIUM CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)[O-])C(C)C.[Na+] "tensor([-0.2530, 0.0097, 0.2013, 0.3307, 0.0247, 0.1655, 0.0572, 0.2419, 0.1435, 0.3503, -0.2109, -0.0680, 0.3210, 0.0656, -0.1303, 0.0068, -0.0390, 0.1117, -0.0664, -0.3510, -0.0986, 0.2007, -0.1035, 0.0433, 0.0409, -0.3847, -0.1722, 0.1964, 0.1937, -0.0307, -1.8722, 0.0036])" CHEMBL3039597 GENTAMICIN CNC(C)[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C(C)N)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O "tensor([-0.1037, 0.0870, -0.0888, 0.2329, 0.0564, -0.0212, -0.0610, 0.0233, -0.0961, -0.0106, 0.0980, 0.1261, 0.1377, -0.0404, -0.1796, 0.0793, -0.1039, -0.0990, -0.0023, -0.2395, -0.1291, 0.0016, -0.0346, -0.1791, -0.1065, -0.2645, -0.0533, 0.0546, 0.1282, -0.1128, -0.5761, -0.2233])" CHEMBL3039598 FOSINOPRIL CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C "tensor([-2.3246e-01, 1.1400e-03, 2.0951e-01, 3.4470e-01, -7.0372e-02, 7.8556e-02, 9.7932e-02, 2.9678e-01, 1.2426e-01, 3.7354e-01, -2.2787e-01, 9.4957e-03, 3.4891e-01, 9.1680e-02, -1.1979e-01, 1.7955e-02, -3.2492e-02, 5.3229e-02, -8.1747e-02, -3.0968e-01, -3.8883e-02, 1.7373e-01, -4.5996e-02, 3.6124e-02, 9.3655e-02, -4.2585e-01, -2.3328e-01, 3.3032e-01, 1.9742e-01, -1.1872e-02, -1.9480e+00, 7.4414e-02])" CHEMBL3040581 SODIUM GLYCEROPHOSPHATE O=P(O)(O)OCC([O-])C[O-].[Na+].[Na+] "tensor([-0.0762, -0.0103, -0.2066, 0.0049, -0.0850, 0.0351, 0.0047, 0.0129, -0.0118, 0.1514, 0.2593, 0.0207, -0.0441, -0.1281, -0.0102, -0.0119, 0.1578, -0.0328, 0.0342, -0.1359, -0.0247, 0.0427, -0.1394, -0.1651, 0.1133, 0.4856, 0.1255, -0.3228, -0.0576, -0.1199, -0.0698, -0.0414])" CHEMBL304902 CLOTHIAPINE CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1 "tensor([-0.0421, 0.0706, 0.1976, 0.1854, 0.0754, 0.0353, -0.2841, 0.3104, 0.0637, 0.1236, -0.5474, -0.0920, 0.6149, 0.1096, -0.1598, -0.0429, -0.2524, 0.3479, -0.0515, -0.2940, -0.6313, 0.8466, -0.3670, 0.0467, -0.1243, -0.5524, -0.1008, 0.5857, 0.2879, -0.3407, -3.2175, 0.1837])" CHEMBL305187 IFENPRODIL CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1 "tensor([-0.1553, 0.0953, 0.6262, 0.3470, -0.1015, -0.1278, 0.0935, 0.3727, 0.2487, 0.2199, -0.3725, 0.1255, 0.6843, 0.2410, -0.2510, -0.0400, -0.4124, 0.2717, -0.2228, -0.3667, -0.0477, 0.8132, -0.2606, -0.0503, 0.1189, -0.6810, -0.3423, 0.2931, 0.4484, 0.2995, -3.0899, 0.1850])" CHEMBL305906 CETYLPYRIDINIUM CCCCCCCCCCCCCCCC[n+]1ccccc1 "tensor([-0.1108, -0.2231, -0.0597, 0.5578, -0.2458, -0.0633, -0.2755, 0.2943, 0.1061, 0.3944, -0.2855, -0.1638, 0.4559, -0.0532, -0.4035, 0.3244, -0.3108, 0.2451, -0.0916, -0.8030, -0.2515, 0.4669, 0.0562, 0.3108, 0.1213, -0.5997, -0.6180, 0.5181, -0.0184, -0.1117, -3.6448, 0.1990])" CHEMBL306043 GOLD SODIUM THIOMALATE C(C(C(=O)[O-])[S-])C(=O)[O-].[Na+].[Na+].[Au+] "tensor([-0.1006, -0.3525, 0.2196, 0.6552, -0.1251, -0.0675, -0.2290, 0.5826, 0.3793, -0.3032, -0.8277, 0.1340, 0.4977, 0.3294, -0.6999, -0.4680, -0.8321, 0.5017, -0.0177, -0.3541, -0.5908, 0.7032, -0.2471, 0.3052, 0.4401, -1.1492, -0.6164, 1.1016, 0.5115, -0.3417, -5.1113, -0.0366])" CHEMBL306700 VILOXAZINE CCOc1ccccc1OCC1CNCCO1 "tensor([ 0.1125, 0.2597, 0.1759, 0.3814, -0.1606, -0.1761, -0.1806, 0.5268, 0.1258, 0.3646, -0.3834, 0.2167, 0.8834, 0.3567, -0.4496, -0.0059, -0.2517, 0.2752, -0.0568, -0.5245, -0.4803, 0.7941, -0.0257, 0.2289, -0.0178, -0.6185, -0.2127, 1.0291, 0.2465, -0.5773, -4.6608, 0.2293])" CHEMBL306823 SODIUM DICHLOROACETATE O=C([O-])C(Cl)Cl.[Na+] "tensor([-0.1057, 0.1501, -0.2435, -0.1404, 0.0125, -0.0691, -0.0025, -0.0157, 0.0110, 0.2768, -0.2234, 0.0174, -0.1168, 0.0766, 0.1001, 0.0079, -0.1343, -0.0789, -0.2608, 0.2397, 0.0262, 0.2018, -0.3071, -0.1270, 0.1737, 1.1036, 0.3204, -0.3536, -0.1172, -0.0824, -0.2447, 0.1105])" CHEMBL307145 PYROGALLOL Oc1cccc(O)c1O "tensor([ 0.3531, -0.2586, 0.3352, -0.2520, 0.4363, -0.0633, 0.2850, 0.1814, 0.2048, -0.1165, -0.3143, 0.1027, 0.1967, -0.0046, -0.4421, -0.2163, 0.0750, 0.0916, 0.0078, -0.0504, -0.2988, 0.3230, 0.0132, -0.2317, -0.4553, 0.3576, 0.5398, 0.1268, -0.1007, -0.6457, -1.7070, 0.1905])" CHEMBL3084748 TROSPIUM CHLORIDE O=C(O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1.[Cl-] "tensor([ 0.0835, 0.0075, -0.1350, 0.0349, 0.0470, 0.0115, 0.0139, 0.0471, -0.1215, 0.1100, -0.1338, 0.0083, -0.1438, 0.0200, 0.0110, 0.0562, 0.0365, 0.0254, 0.1133, -0.0806, -0.0034, 0.0496, -0.0769, -0.0161, 0.0430, 0.1727, 0.0221, -0.1236, 0.0717, -0.1235, 0.0805, 0.1255])" CHEMBL3085436 VIOMYCIN NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O "tensor([-0.1994, 0.2355, -0.0171, 0.0978, 0.1388, -0.0774, -0.2505, 0.3013, 0.1980, -0.0846, -0.0588, 0.0603, 0.0218, -0.1836, -0.2191, -0.0026, -0.2389, 0.0086, -0.1628, -0.1132, -0.1350, 0.0738, 0.0698, -0.0251, 0.2589, 0.1001, -0.0981, 0.0671, -0.0661, -0.0641, -0.7892, -0.0565])" CHEMBL3085504 BLEOMYCIN SULFATE Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1.O=S(=O)(O)O "tensor([ 0.0128, 0.0433, 0.2052, 0.1987, 0.0998, -0.0703, 0.1423, 0.0745, -0.0455, 0.1503, -0.1869, -0.0410, 0.1493, 0.0050, -0.1234, 0.0926, -0.0675, 0.0207, 0.1107, -0.0977, -0.0557, 0.1679, -0.1290, 0.0488, -0.0872, -0.2348, -0.1794, -0.0287, 0.1386, 0.1883, -0.5610, -0.0409])" CHEMBL308954 ETRAVIRINE Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br "tensor([-0.1454, 0.0120, 0.7967, 0.1697, 0.2356, -0.1680, 0.2674, 0.3221, 0.0086, 0.2556, -0.7986, 0.0706, 0.6548, 0.1334, -0.3565, -0.0290, -0.4700, 0.3605, -0.0276, -0.2661, -0.0760, 0.6388, -0.2763, -0.0339, 0.0241, -0.3834, -0.1236, 0.3730, 0.3140, -0.1706, -2.5543, 0.2704])" CHEMBL31 GATIFLOXACIN COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 "tensor([-0.1468, 0.0756, 0.1007, 0.3675, 0.3618, -0.0906, -0.2202, 0.4413, 0.0980, 0.1544, -0.4579, -0.0828, 0.5384, 0.1287, -0.2714, -0.0729, -0.2624, 0.4200, -0.0817, -0.4950, -0.2799, 0.4470, -0.2296, 0.1240, 0.0710, -0.2570, -0.1449, 0.5133, 0.0962, -0.4631, -2.7164, 0.0633])" CHEMBL3112741 RELEBACTAM O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O "tensor([ 0.1003, 0.1594, -0.1204, 0.0709, -0.0601, -0.0953, -0.0603, -0.0412, -0.0069, 0.0518, 0.1225, -0.2092, -0.1447, 0.1525, -0.0228, 0.1080, -0.0547, 0.0851, 0.0549, -0.1493, -0.0006, 0.0911, 0.0170, 0.0368, 0.1049, 0.5148, -0.0872, -0.1193, -0.1646, -0.1074, 0.0381, 0.0019])" CHEMBL311498 CIANIDANOL Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 "tensor([ 0.0770, -0.2501, 0.3131, -0.2065, 0.3198, 0.1133, 0.2823, 0.1940, 0.0724, 0.0229, -0.1932, -0.0229, 0.1077, 0.0289, -0.1651, -0.0919, -0.0016, 0.1169, 0.0090, 0.0080, 0.1644, 0.1944, -0.0251, -0.2567, -0.1303, -0.0541, 0.3206, -0.0063, -0.0418, -0.1015, -0.6232, 0.1896])" CHEMBL312448 XYLOMETAZOLINE Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1 "tensor([-0.7077, 0.0720, 0.8752, 0.7570, 0.0495, -0.0968, 0.0766, 0.4241, 0.2398, 0.2776, -0.6449, -0.0087, 0.9563, 0.0967, -0.4950, -0.1184, -0.6958, 0.4510, -0.2322, -0.4551, 0.2837, 1.0170, -0.3904, -0.1610, 0.3166, -0.6395, -0.5813, 0.4135, 0.3775, 0.1973, -4.0963, 0.2943])" CHEMBL3127326 OMBITASVIR COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C "tensor([-0.0858, 0.0238, 0.1654, 0.0662, 0.0633, 0.0127, 0.0260, 0.1379, -0.0013, 0.0582, -0.2903, -0.0997, 0.1475, 0.1493, -0.1039, 0.0139, -0.1840, 0.1900, -0.0423, -0.2030, -0.2052, 0.2648, -0.1321, 0.0412, 0.0577, -0.1173, 0.0318, 0.2767, 0.0177, -0.1920, -1.0088, 0.0178])" CHEMBL3137301 SACUBITRIL CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O "tensor([ 0.0055, 0.1320, 0.3611, 0.3001, -0.1930, -0.0428, -0.1178, 0.2572, 0.1788, 0.1169, -0.3777, 0.0529, 0.5100, 0.1658, -0.1460, 0.1280, -0.2849, 0.1471, -0.0464, -0.1039, 0.0969, 0.7300, -0.1129, 0.0129, 0.0478, -0.4128, -0.2194, 0.4129, 0.0724, 0.0694, -2.5422, 0.2306])" CHEMBL3137309 VENETOCLAX CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 "tensor([ 0.0914, -0.0510, 0.1338, 0.0481, 0.1755, -0.0196, 0.0520, 0.1907, -0.0394, 0.1412, -0.2956, 0.0480, 0.2820, 0.0510, -0.1403, -0.0439, -0.1687, 0.1413, 0.1242, -0.1922, -0.3452, 0.1795, -0.0255, -0.0286, -0.0394, -0.1956, 0.0393, 0.3528, -0.0201, -0.3370, -1.0982, 0.0666])" CHEMBL3137310 BENZHYDROCODONE HYDROCHLORIDE COc1ccc2c3c1O[C@H]1C(OC(=O)c4ccccc4)=CC[C@@H]4[C@@H](C2)N(C)CC[C@@]341.Cl "tensor([-0.2561, 0.1047, -0.0560, 0.2643, 0.0492, -0.0406, -0.3537, 0.4324, 0.1441, 0.0367, -0.4047, 0.0728, 0.4777, 0.2213, -0.2602, -0.0545, -0.3064, 0.1630, -0.1628, -0.2726, -0.2187, 0.4578, -0.4650, 0.0557, 0.1370, -0.2721, -0.0071, 0.3832, 0.1695, -0.0865, -2.3092, 0.0405])" CHEMBL3137312 DASABUVIR COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C "tensor([-0.1618, -0.0845, 0.1474, 0.0493, 0.1761, 0.0068, -0.1939, 0.2403, 0.0987, 0.0059, -0.5038, -0.0409, 0.3942, 0.1633, -0.2561, -0.0235, -0.1908, 0.2752, -0.0331, -0.2518, -0.2819, 0.6021, -0.1244, -0.1050, 0.0391, -0.2566, 0.1134, 0.5391, 0.1484, -0.2347, -2.0159, 0.0751])" CHEMBL3137317 SONIDEGIB PHOSPHATE Cc1c(C(=O)Nc2ccc(N3C[C@H](C)O[C@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1.O=P(O)(O)O.O=P(O)(O)O "tensor([-0.1746, 0.0294, 0.3548, 0.3272, 0.0504, -0.1548, -0.0167, 0.2958, 0.0808, 0.2005, -0.3380, 0.0314, 0.3757, 0.0413, -0.2876, -0.0423, -0.3273, 0.1650, 0.0169, -0.0829, 0.0257, 0.4458, -0.1943, -0.0464, 0.1050, -0.1476, -0.1464, 0.1621, 0.2308, -0.0306, -1.5227, 0.0581])" CHEMBL3137318 TALAZOPARIB TOSYLATE Cc1ccc(S(=O)(=O)O)cc1.Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1 "tensor([-0.3052, -0.0219, 0.1449, 0.0610, 0.1941, 0.0028, -0.1330, 0.2350, 0.0885, 0.0440, -0.4379, -0.0841, 0.4524, 0.1441, -0.2798, -0.1041, -0.2748, 0.2178, -0.2433, -0.2582, -0.1298, 0.3632, -0.1525, -0.0605, 0.1542, -0.1374, -0.0657, 0.3133, 0.1471, 0.0564, -1.7978, 0.0943])" CHEMBL3137320 TALAZOPARIB Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1 "tensor([-0.3675, -0.0403, 0.2537, 0.0329, 0.1086, -0.0913, -0.1403, 0.3352, 0.0947, -0.0693, -0.5479, -0.0736, 0.6336, 0.1486, -0.3443, -0.1129, -0.3959, 0.2720, -0.3579, -0.3193, -0.1281, 0.6053, -0.1387, -0.0637, 0.2212, -0.3311, -0.1134, 0.4876, 0.1809, 0.0768, -2.5982, 0.1869])" CHEMBL3137321 BENZHYDROCODONE COc1ccc2c3c1O[C@H]1C(OC(=O)c4ccccc4)=CC[C@@H]4[C@@H](C2)N(C)CC[C@@]341 "tensor([-0.2472, 0.1072, -0.0777, 0.2777, 0.0550, -0.0389, -0.3601, 0.4246, 0.1624, 0.0296, -0.4397, 0.0726, 0.4872, 0.2300, -0.2652, -0.0475, -0.3132, 0.1879, -0.1520, -0.2779, -0.2047, 0.4788, -0.4860, 0.0570, 0.1240, -0.2870, -0.0056, 0.4028, 0.1621, -0.0945, -2.3909, 0.0469])" CHEMBL3137326 DUTETRABENAZINE [2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])C1CC(=O)C(CC(C)C)CN1CC2 "tensor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tensor([ 0.0035, 0.0479, -0.2719, -0.0600, -0.0812, 0.1033, 0.1756, 0.1238, -0.0303, 0.3413, 0.1044, 0.3529, -0.2704, 0.0490, -0.1581, 0.0748, 0.1176, 0.0049, -0.1415, -0.3182, -0.2693, -0.0810, 0.2177, 0.0172, 0.1281, -0.1364, -0.1036, -0.0405, 0.1023, 0.2463, -0.4396, -0.0596])" CHEMBL3137333 ISAVUCONAZONIUM SULFATE CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.O=S(=O)([O-])O "tensor([-1.4070e-01, 1.0173e-01, 2.2781e-01, 1.5271e-01, 6.0915e-03, -1.0507e-01, 3.2526e-02, 9.8752e-02, 1.0521e-01, -4.4932e-04, -2.0700e-01, -6.2993e-02, 3.8189e-01, 2.2888e-01, -1.1392e-01, -1.0640e-01, -2.0635e-01, 5.4022e-02, -8.4483e-02, -2.2011e-01, -1.9684e-02, 2.0708e-01, -1.0216e-01, 5.7015e-03, 1.3279e-02, -1.8882e-01, -1.5764e-01, 1.3376e-01, 1.1418e-01, 1.2370e-01, -1.1976e+00, 7.4896e-02])" CHEMBL3137342 DINUTUXIMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL3137343 PEMBROLIZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL3137358 SIMEPREVIR SODIUM COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)[N-]S(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.[Na+] "tensor([-5.8934e-02, 3.6895e-02, 3.0780e-02, 6.0055e-02, 2.5230e-01, 3.8028e-02, -1.7163e-01, 1.9938e-01, -4.7053e-02, 1.6890e-01, -2.8662e-01, -1.0873e-01, 2.1372e-01, 3.0891e-02, -1.2104e-01, -1.5172e-02, -2.0390e-01, 2.4923e-01, -7.7637e-03, -2.8539e-01, -2.8061e-01, 4.0648e-01, -5.0052e-02, 2.0082e-02, 1.6823e-02, -1.6760e-01, -4.2932e-04, 1.4684e-01, 1.3709e-01, -2.3587e-01, -1.2611e+00, -2.5329e-02])" CHEMBL3137691 QUINUPRISTIN/DALFOPRISTIN CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)c3coc(n3)CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)[C@@H]12.CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O "tensor([ 0.1212, 0.1223, 0.0425, 0.1655, -0.0110, -0.0063, 0.0037, 0.0312, -0.0758, 0.1176, -0.0814, 0.0426, 0.0610, 0.0885, -0.0365, 0.0242, -0.1814, 0.0088, 0.0373, -0.0326, -0.0663, 0.1114, 0.0622, 0.0333, 0.1722, -0.0749, -0.1155, 0.0671, -0.0762, 0.0035, -0.5280, -0.0019])" CHEMBL313972 MASOPROCOL C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1 "tensor([-0.1745, 0.0630, 0.9556, 0.3591, 0.1950, -0.0934, 0.2170, 0.2407, 0.2146, 0.2393, -0.6517, -0.0359, 0.7557, 0.3387, -0.4244, -0.0860, -0.5115, 0.5292, -0.1896, -0.4507, 0.4103, 1.1050, -0.3168, -0.2598, -0.1102, -0.5250, -0.3386, 0.1821, 0.5599, 0.3531, -3.3144, 0.2737])" CHEMBL3140361 ETHAMBUTOL HYDROCHLORIDE CC[C@@H](CO)NCCN[C@@H](CC)CO.Cl.Cl "tensor([ 1.6399e-01, 3.0375e-01, 3.0383e-03, 6.7380e-01, -3.1336e-01, -2.0212e-01, -4.8379e-01, 4.5926e-01, 1.5155e-01, 6.7363e-02, -3.3619e-01, -4.7337e-02, 7.6943e-01, 2.1181e-01, -5.5969e-01, 2.4903e-01, -1.6935e-01, 4.9642e-01, 1.0862e-02, -8.4088e-01, -5.3284e-02, 9.7640e-01, 1.3155e-01, 1.9608e-01, -6.6374e-02, -4.7946e-01, -6.0623e-01, 9.7895e-01, 3.8205e-01, -2.6547e-01, -4.9395e+00, 4.1737e-01])" CHEMBL3142541 BUTAMBEN PICRATE CCCCOC(=O)c1ccc(N)cc1.CCCCOC(=O)c1ccc(N)cc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1 "tensor([ 0.0784, -0.0794, 0.0456, 0.1789, 0.0619, -0.1075, -0.2472, 0.2246, 0.0132, 0.3044, -0.4067, 0.1025, 0.2590, 0.1498, -0.2878, 0.1015, -0.1388, 0.1235, 0.0957, -0.2346, -0.0202, 0.1970, -0.0069, 0.1413, 0.1059, -0.0740, 0.0201, 0.3642, -0.0117, -0.1755, -1.7846, 0.1013])" CHEMBL314437 MEPTAZINOL CCC1(c2cccc(O)c2)CCCCN(C)C1 "tensor([-1.3146e-01, -1.3528e-01, 2.8529e-02, 4.2150e-01, -2.3534e-01, -1.5754e-03, -4.2742e-01, 4.3657e-01, 1.0533e-01, 2.3015e-01, -5.8130e-01, 8.2643e-02, 9.8506e-01, 2.3817e-01, -4.7365e-01, 3.7028e-02, -2.8391e-01, 2.6092e-01, -7.0674e-02, -3.7342e-01, -2.5576e-01, 8.3259e-01, 8.0937e-02, 1.3469e-01, 1.2319e-01, -7.1423e-01, -4.1177e-01, 9.2267e-01, 6.8161e-02, 7.6676e-03, -4.6681e+00, 2.9794e-01])" CHEMBL314854 FINGOLIMOD CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 "tensor([-1.9182e-01, -5.3082e-02, 5.0164e-01, 6.1422e-01, -2.6460e-01, -1.8560e-02, 3.5175e-04, 3.4099e-01, 1.8626e-01, 2.8709e-01, -4.2805e-01, 3.0428e-02, 7.3921e-01, -1.5942e-02, -2.6869e-01, 1.1809e-01, -3.9785e-01, 2.3496e-01, -2.7771e-01, -3.5850e-01, 4.9850e-02, 5.9059e-01, 7.2640e-04, 6.1369e-02, 4.6560e-02, -6.7365e-01, -5.1229e-01, 4.6399e-01, -3.3732e-03, 1.0903e-01, -3.5759e+00, 2.4623e-01])" CHEMBL315795 CLOMETHIAZOLE Cc1ncsc1CCCl "tensor([-0.5342, 0.4986, 1.7236, 1.4277, -0.2489, -0.3494, 0.1367, 1.0026, 0.6978, 0.8210, -1.2039, 0.0647, 1.6191, 0.1688, -0.8172, -0.1407, -1.5223, 0.8311, -0.3770, -0.8348, 0.0899, 1.8938, -0.9438, -0.1070, 0.2655, -1.4180, -1.4571, 0.4811, 1.1396, 0.5683, -8.4538, 0.6117])" CHEMBL315838 ENCAINIDE COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1 "tensor([-0.0536, 0.0431, 0.2640, 0.1941, 0.0915, -0.0298, -0.0714, 0.4613, 0.0478, 0.0784, -0.5205, 0.0163, 0.5470, 0.0177, -0.3206, -0.0774, -0.3286, 0.2964, -0.0763, -0.3371, -0.6029, 0.6518, -0.1699, 0.0240, -0.0691, -0.4710, -0.0420, 0.4946, 0.1622, -0.6682, -2.7977, 0.0665])" CHEMBL315985 ESLICARBAZEPINE NC(=O)N1c2ccccc2C[C@H](O)c2ccccc21 "tensor([-0.1972, 0.3000, 0.3167, 0.0332, 0.0921, 0.0615, 0.1737, 0.3254, 0.3885, -0.2598, -0.2778, 0.1074, 0.3796, 0.1065, -0.3449, -0.2764, -0.2706, 0.0093, -0.1005, 0.0597, -0.2565, 0.5054, -0.1040, 0.0398, -0.1777, -0.3090, 0.0435, 0.0482, 0.2349, -0.2943, -2.2462, 0.2026])" CHEMBL316561 PROGLUMIDE CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1 "tensor([-0.0651, 0.0059, -0.0096, 0.2967, -0.1654, -0.0472, -0.3854, 0.3896, 0.1423, 0.1429, -0.3228, -0.0166, 0.6510, 0.2420, -0.3128, 0.1174, -0.2894, 0.1303, -0.0944, -0.2229, -0.1696, 0.5741, -0.0343, 0.1622, 0.1859, -0.3718, -0.3819, 0.6044, 0.0875, -0.1176, -3.2751, 0.1342])" CHEMBL317052 REGADENOSON CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1 "tensor([ 0.0281, 0.1397, 0.1064, 0.2135, 0.1967, -0.1894, -0.2972, 0.4503, 0.1235, 0.1803, -0.3940, -0.0814, 0.5055, 0.0811, -0.2343, -0.0115, -0.2923, 0.2811, -0.1620, -0.3137, -0.3771, 0.4138, -0.2090, 0.0665, 0.0525, -0.3028, -0.2591, 0.5288, 0.2466, -0.2865, -2.6133, 0.1228])" CHEMBL317094 IMIDAPRIL CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O "tensor([-0.1848, 0.1557, 0.3139, 0.3499, -0.1133, -0.1328, -0.0377, 0.3425, 0.1432, 0.2581, -0.2812, 0.0480, 0.5550, 0.2462, -0.2450, 0.0738, -0.2611, 0.0911, -0.0940, -0.3072, 0.0209, 0.4891, -0.1784, 0.1845, 0.1427, -0.2694, -0.2255, 0.4629, 0.2371, 0.0574, -2.6203, 0.1288])" CHEMBL3181832 METHICILLIN SODIUM COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12.O.[Na+] "tensor([-0.1931, -0.1218, 0.2033, 0.0516, 0.1375, -0.0407, -0.1693, 0.4054, 0.1224, 0.2044, -0.4018, 0.0344, 0.4595, 0.1859, -0.3716, -0.1528, -0.2514, 0.2832, -0.0377, -0.4995, -0.5109, 0.3899, -0.2282, 0.1256, 0.0693, -0.2968, 0.0678, 0.5687, 0.4479, -0.4622, -2.5928, 0.0230])" CHEMBL3181957 ALMITRINE MESYLATE C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1.CS(=O)(=O)O.CS(=O)(=O)O "tensor([-0.0883, 0.1275, 0.1708, 0.0518, 0.2145, 0.1570, 0.0719, 0.0641, 0.0331, 0.0550, -0.0809, 0.0265, 0.1631, 0.0818, -0.0671, -0.0638, -0.1065, 0.3154, -0.0514, -0.2825, -0.3078, 0.2333, -0.2293, -0.0540, 0.0581, -0.1001, 0.0274, -0.0922, 0.1212, 0.0667, -0.9098, -0.0714])" CHEMBL3182343 PIVAMPICILLIN CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C "tensor([-2.0287e-01, 2.2799e-01, 1.4682e-01, 2.5891e-01, 5.4259e-02, -3.0894e-02, -2.6770e-01, 1.8664e-01, 2.1794e-01, 3.1824e-01, -3.8404e-01, -2.3167e-01, 4.7949e-01, 3.0456e-01, -9.4081e-02, -2.0925e-04, -4.2115e-01, 1.7856e-01, -7.5715e-02, -1.5556e-01, -2.4052e-01, 4.1954e-01, -2.4205e-01, 1.4864e-01, 2.4938e-01, -2.2607e-01, -1.9302e-01, 4.2918e-01, 2.8343e-03, -6.4000e-03, -2.2839e+00, 2.6793e-02])" CHEMBL3182733 PRAMIPEXOLE DIHYDROCHLORIDE CCCN[C@H]1CCc2nc(N)sc2C1.Cl.Cl.O "tensor([ 0.0094, 0.3615, 0.6160, 0.5419, -0.2802, -0.1515, -0.0745, 0.6238, 0.2007, 0.3940, -0.5807, 0.1956, 0.7871, 0.0773, -0.4581, 0.1977, -0.3893, 0.3351, -0.1955, -0.6062, -0.1228, 0.8582, -0.0560, 0.2235, 0.1348, -0.7021, -0.6788, 0.4237, 0.4097, 0.2909, -4.6869, 0.2273])" CHEMBL3183075 NIZATIDINE CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1 "tensor([-7.2997e-02, 2.5092e-01, 5.0188e-01, 6.2685e-01, -1.6439e-02, -1.9714e-01, -2.0767e-01, 4.8914e-01, 2.5634e-01, 1.1630e-01, -2.7998e-01, 4.8706e-02, 6.7162e-01, -2.6246e-02, -3.4369e-01, -4.7447e-02, -6.5191e-01, 3.4834e-01, 1.0143e-03, -5.3745e-01, -2.0424e-01, 8.9476e-01, -2.6136e-01, 9.4686e-02, 1.9008e-01, -4.9236e-01, -5.3324e-01, 3.1363e-01, 1.9370e-01, 7.9641e-02, -3.5355e+00, 5.9586e-02])" CHEMBL3183184 OCTINOXATE CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 "tensor([-0.1222, 0.1125, 0.2517, 0.2805, -0.1074, -0.0571, -0.2602, 0.3846, 0.1158, 0.3038, -0.4593, 0.1465, 0.6492, 0.2549, -0.3308, 0.1118, -0.3701, 0.2322, -0.2273, -0.4048, -0.1607, 0.7651, -0.0968, 0.0975, 0.2911, -0.5423, -0.2957, 0.6097, 0.1726, 0.0967, -3.7533, 0.2281])" CHEMBL3183193 CEFMENOXIME HYDROCHLORIDE CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1.CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1.Cl "tensor([-0.0376, 0.0863, -0.0844, 0.0915, 0.1610, -0.0148, -0.2584, 0.1855, 0.0322, 0.0574, -0.2944, -0.0052, 0.2408, 0.0944, -0.0947, 0.0500, -0.2484, 0.1866, 0.0268, -0.1953, -0.1951, 0.2024, -0.1992, 0.1341, 0.1378, 0.1264, -0.0521, 0.2085, -0.0180, 0.0038, -0.9686, -0.0315])" CHEMBL3183409 APALUTAMIDE CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F "tensor([-0.2113, 0.1139, 0.0572, 0.0626, 0.1063, -0.0965, -0.1894, 0.3976, 0.0633, -0.0155, -0.5918, -0.0619, 0.4501, 0.2022, -0.2425, -0.0651, -0.4195, 0.2072, -0.2378, -0.1872, -0.2356, 0.4184, -0.1923, 0.1528, 0.1294, -0.1457, -0.1696, 0.4737, 0.1565, -0.3321, -2.1713, 0.1584])" CHEMBL3183453 NOVOBIOCIN SODIUM CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C.[Na+] "tensor([-1.2977e-01, -1.4386e-02, -3.0544e-02, 1.2265e-01, 2.1264e-01, 5.8205e-02, -6.9344e-02, 1.2678e-01, 6.8625e-03, -4.8023e-02, -4.4453e-01, 5.9323e-02, 3.5755e-01, 1.3734e-01, -2.8701e-01, -4.4094e-02, -3.2951e-01, 1.6362e-01, 1.0358e-04, -1.4153e-01, -2.7204e-01, 4.2188e-01, -2.1192e-01, -3.8427e-02, 2.1684e-02, -1.4823e-01, 2.4513e-02, 1.9635e-01, 8.7213e-02, -2.6975e-01, -1.4777e+00, -2.0363e-01])" CHEMBL3183968 CEFTRIAXONE SODIUM CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1.O.O.O.[Na+].[Na+] "tensor([-0.1040, 0.0928, -0.0278, 0.1884, 0.1420, -0.0604, -0.3132, 0.2555, 0.1092, 0.0269, -0.3586, -0.0607, 0.3406, 0.1069, -0.2159, 0.0411, -0.2923, 0.2277, -0.0298, -0.3107, -0.2062, 0.3679, -0.2300, 0.1830, 0.1244, -0.0239, -0.1369, 0.3832, 0.0252, -0.0795, -1.7000, -0.0317])" CHEMBL3184143 GUANADREL SULFATE N=C(N)NCC1COC2(CCCCC2)O1.N=C(N)NCC1COC2(CCCCC2)O1.O=S(=O)(O)O "tensor([ 0.0795, 0.0532, -0.0874, 0.1136, 0.0559, -0.1345, -0.1162, 0.0765, 0.1223, -0.0125, 0.0989, -0.0551, -0.0825, -0.0240, -0.1540, 0.1165, -0.2204, 0.0322, -0.0397, -0.1976, -0.1795, 0.1266, 0.0695, -0.0108, 0.1340, 0.2843, -0.0911, -0.0625, -0.2303, -0.0060, -0.3315, -0.1658])" CHEMBL3184437 DICHLOROBENZYL ALCOHOL OCc1ccc(Cl)cc1Cl "tensor([-0.1680, 0.0982, 1.1025, 0.3599, 0.2997, -0.0741, 0.5875, 0.0581, 0.2254, -0.1410, -0.1940, 0.0276, 0.1921, -0.0508, -0.1823, -0.0755, -0.0394, -0.0266, -0.2718, -0.2091, 0.3377, 0.5364, -0.1417, -0.2728, -0.1774, 0.1253, 0.2066, -0.5708, 0.1587, 0.6374, -1.5191, 0.2388])" CHEMBL3184512 CLINDAMYCIN PHOSPHATE CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1 "tensor([-0.0910, 0.2318, -0.0091, 0.3166, -0.1359, -0.1491, -0.3376, 0.4381, -0.0509, 0.3474, -0.2504, 0.0049, 0.4037, -0.0188, -0.3668, 0.2082, -0.0927, 0.1129, 0.2029, -0.3951, -0.2529, 0.5156, -0.0639, 0.2083, 0.0688, -0.3401, -0.0851, 0.4558, 0.1433, 0.0352, -2.4319, 0.1829])" CHEMBL3184791 STREPTOMYCIN SULFATE CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](N=C(N)N)[C@H](O)[C@@H](N=C(N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](N=C(N)N)[C@H](O)[C@@H](N=C(N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O "tensor([ 0.0112, -0.0810, -0.0688, 0.1420, 0.2216, -0.1403, -0.0266, -0.1009, -0.1650, 0.1459, -0.0206, -0.0911, 0.1407, -0.0253, -0.1609, 0.1027, -0.2283, -0.0688, 0.0465, -0.0769, -0.2929, 0.1662, 0.0987, 0.0085, -0.0547, -0.1062, -0.2106, 0.1444, 0.2229, -0.1912, -0.5801, -0.0807])" CHEMBL3184799 MEPHENTERMINE SULFATE CNC(C)(C)Cc1ccccc1.CNC(C)(C)Cc1ccccc1.O=S(=O)(O)O "tensor([-0.1488, 0.1695, 0.0523, 0.2462, 0.1215, -0.0977, -0.4877, 0.4080, 0.3592, 0.0527, -0.4325, -0.0782, 0.3553, 0.1089, -0.2536, -0.0910, -0.4759, 0.2966, -0.3002, -0.2443, -0.4287, 0.4260, -0.1127, -0.0858, 0.1706, -0.0797, -0.2864, 0.3417, 0.1454, -0.0940, -2.5318, -0.0494])" CHEMBL3184906 CEFPROZIL CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1.O "tensor([-0.2514, 0.0944, 0.2178, 0.3079, 0.0258, -0.1149, -0.2538, 0.3430, 0.1606, 0.2208, -0.5573, -0.0363, 0.6315, 0.2212, -0.1820, 0.0173, -0.4204, 0.2885, -0.2271, -0.2157, -0.1387, 0.5061, -0.2554, 0.0888, 0.1955, -0.3379, -0.1219, 0.5953, 0.1339, 0.0283, -2.5767, 0.1775])" CHEMBL3184986 ZINC ACETATE CC(=O)[O-].CC(=O)[O-].O.O.[Zn+2] "tensor([-0.1567, -0.0146, 0.2529, 0.7907, 0.0507, 0.2033, -1.1322, 0.7456, 0.5065, 0.5186, -0.3187, -0.3103, 1.3734, 0.3909, -0.8123, -0.1882, -0.6429, 0.7543, 0.0582, -0.7236, -0.6336, 1.3127, -0.3887, -0.2365, 0.0935, -0.8430, -0.4228, 1.0642, 0.5914, -0.3356, -6.8399, 0.1973])" CHEMBL3185229 MAGNESIUM CHLORIDE O.O.O.O.O.O.[Cl-].[Cl-].[Mg+2] "tensor([ 0.6222, 0.1399, 0.8025, -0.0495, 0.2353, 0.1433, -1.0418, 0.5805, 0.5328, -0.7019, -0.4375, -0.1447, 0.5899, 1.0231, -0.2289, 0.0695, 0.6627, 1.2441, 0.4470, -0.5659, -0.2907, 0.5018, -0.9227, 0.4852, -0.5952, -0.5897, 0.3569, 0.2929, -0.2040, 0.1880, -5.0773, 0.6608])" CHEMBL3185958 CLOMIPHENE CITRATE CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O "tensor([ 1.4036e-02, -5.1381e-02, -6.3985e-02, 2.6345e-01, -3.4562e-02, -5.1686e-02, -2.7458e-01, 2.5980e-01, 6.7608e-02, 7.2169e-02, -3.6202e-01, 9.2744e-02, 4.4660e-01, 1.9680e-01, -1.3582e-01, -1.2529e-04, -1.4441e-01, 1.0496e-01, 7.0796e-02, 1.9371e-03, -1.1585e-01, 3.0487e-01, -1.1813e-01, 1.1162e-01, 8.3052e-02, -1.7754e-01, -1.2823e-01, 3.9917e-01, -2.2263e-04, 2.6635e-02, -1.7848e+00, 1.0059e-01])" CHEMBL3186492 ONDANSETRON HYDROCHLORIDE Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cl.O.O "tensor([-0.1817, 0.1065, -0.0389, 0.3207, 0.0169, -0.0652, -0.3013, 0.3876, 0.2471, 0.0797, -0.4237, -0.0405, 0.6313, 0.3105, -0.3290, -0.0961, -0.1192, 0.2136, -0.0945, -0.4969, -0.3973, 0.4740, -0.1298, 0.0236, 0.0324, -0.3827, -0.3169, 0.5839, 0.2872, -0.0187, -2.9400, 0.0364])" CHEMBL3186993 HYDROXYZINE HYDROCHLORIDE Cl.Cl.OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 "tensor([-0.0227, 0.0854, 0.2882, 0.1903, 0.0997, -0.0056, 0.1259, -0.0458, -0.0143, -0.0278, 0.1906, 0.0472, 0.2269, 0.0998, 0.0218, 0.0697, -0.0523, 0.1599, 0.1397, -0.2374, 0.0069, 0.2129, -0.1193, 0.0513, 0.1299, -0.2135, -0.1245, -0.0722, 0.0247, 0.1902, -0.5153, 0.0128])" CHEMBL3187246 METHAPYRILENE FUMARATE CN(C)CCN(Cc1cccs1)c1ccccn1.CN(C)CCN(Cc1cccs1)c1ccccn1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O "tensor([ 0.0128, -0.0050, 0.3357, 0.1146, 0.0770, -0.0377, 0.1151, 0.1893, 0.1315, 0.1863, -0.2236, 0.0926, 0.2058, 0.1411, -0.1861, -0.1242, -0.3763, 0.1649, 0.1587, -0.0486, -0.1335, 0.3926, -0.2584, 0.0579, -0.0427, -0.0671, -0.0284, 0.0127, 0.1411, -0.0872, -1.1336, -0.0518])" CHEMBL3187365 ASENAPINE CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1 "tensor([-0.1829, 0.1708, 0.4418, 0.2285, 0.0818, -0.0412, -0.0551, 0.4684, 0.1836, 0.1026, -0.6517, -0.0221, 0.7643, 0.3096, -0.3257, -0.2655, -0.3821, 0.3117, -0.2174, -0.3775, -0.5161, 0.8958, -0.3399, -0.0437, -0.0846, -0.6414, 0.0223, 0.5630, 0.4428, -0.3559, -3.7139, 0.1748])" CHEMBL3187723 BINIMETINIB Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21 "tensor([-0.0411, 0.0113, 0.1274, 0.2205, 0.1746, -0.1590, -0.0409, 0.4857, 0.1095, 0.0248, -0.4777, -0.0725, 0.5894, 0.1285, -0.3287, -0.0882, -0.3657, 0.3737, -0.0659, -0.3286, -0.2840, 0.5459, -0.0212, 0.0601, -0.0983, -0.3245, -0.0998, 0.6213, 0.2187, -0.6101, -2.6943, 0.1435])" CHEMBL3188034 TRIPROLIDINE HYDROCHLORIDE Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1.Cl.O "tensor([-0.0763, -0.0434, 0.0069, 0.3711, 0.1797, -0.0894, -0.5167, 0.4648, 0.1759, 0.2582, -0.5488, 0.0843, 0.6797, 0.1519, -0.3028, -0.0965, -0.3437, 0.2727, -0.0309, -0.3517, -0.3747, 0.5726, -0.2785, 0.0574, 0.1855, -0.4749, -0.3752, 0.4815, 0.1931, -0.0284, -3.2376, 0.1567])" CHEMBL3188339 ALCURONIUM CHLORIDE C=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69.[Cl-].[Cl-] "tensor([ 0.0809, 0.1791, -0.1476, -0.0566, 0.0247, -0.0170, 0.0559, 0.0635, 0.1560, 0.1987, -0.3178, 0.1131, 0.2493, 0.1143, -0.1515, -0.1228, -0.1346, 0.3874, -0.3256, -0.1776, -0.4665, -0.0223, -0.1255, 0.1097, -0.0396, -0.1805, -0.0036, 0.1709, -0.0533, 0.1412, -0.7294, 0.0356])" CHEMBL3188576 DIHYDROSTREPTOMYCIN SULFATE CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O.CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O "tensor([ 0.0213, -0.0996, -0.0420, 0.0986, 0.1773, -0.1621, -0.0271, -0.0519, -0.1335, 0.0825, -0.0165, -0.0638, 0.1179, -0.0907, -0.2243, 0.1237, -0.2490, -0.0430, 0.0055, -0.0534, -0.2907, 0.1601, 0.1645, -0.0199, -0.1017, -0.0920, -0.2309, 0.1586, 0.2782, -0.1875, -0.5730, -0.0928])" CHEMBL3188993 QUETIAPINE FUMARATE O=C(O)/C=C/C(=O)O.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1 "tensor([ 0.2383, 0.0352, -0.0170, -0.0397, 0.0238, 0.0274, 0.0622, -0.0703, -0.0465, 0.1124, 0.0734, 0.0137, -0.0203, -0.0183, 0.0908, 0.0956, 0.1098, -0.0011, 0.1997, -0.0313, -0.2614, 0.0711, -0.1185, 0.0774, -0.1172, 0.0368, 0.0006, 0.0129, -0.0383, -0.1581, 0.1044, -0.0196])" CHEMBL3189072 TIROFIBAN HYDROCHLORIDE CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O.Cl.O "tensor([-0.0555, -0.0423, 0.3006, 0.3673, -0.0966, -0.0409, 0.0155, 0.2243, 0.0974, 0.2119, -0.0736, 0.0521, 0.4228, 0.1074, -0.2591, 0.1415, -0.1101, 0.2016, -0.0326, -0.5731, -0.0115, 0.4447, -0.0417, 0.0799, 0.1682, -0.3948, -0.3362, 0.3398, 0.1192, 0.1006, -2.4195, 0.0843])" CHEMBL32 MOXIFLOXACIN COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 "tensor([-0.1026, 0.0994, 0.0524, 0.3857, 0.2606, -0.0909, -0.2065, 0.4633, 0.0759, 0.1280, -0.4587, -0.0782, 0.4675, 0.0728, -0.2807, -0.0280, -0.2635, 0.3686, -0.0344, -0.4684, -0.2158, 0.4464, -0.2552, 0.1008, 0.0189, -0.2706, -0.1290, 0.4629, 0.1169, -0.4560, -2.4952, 0.1685])" CHEMBL3218576 COPANLISIB COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21 "tensor([ 0.0735, -0.0166, -0.0416, 0.1548, 0.1489, 0.0456, -0.1507, 0.2870, 0.0433, 0.2368, -0.3164, -0.0771, 0.3556, 0.0997, -0.1625, -0.0215, -0.3426, 0.2747, 0.0695, -0.3097, -0.4002, 0.4337, -0.2562, 0.1058, 0.0514, -0.3166, -0.2008, 0.3766, 0.1323, -0.1931, -2.0711, 0.1119])" CHEMBL3244648 METHOTREXATE SODIUM CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1.[Na+].[Na+] "tensor([-0.0031, 0.0329, 0.2303, 0.3331, 0.1036, -0.0952, -0.1301, 0.2755, 0.1441, 0.1820, -0.5094, 0.0180, 0.3335, 0.1415, -0.0951, -0.1012, -0.2918, 0.2197, -0.0133, -0.2923, -0.2003, 0.4607, -0.3394, 0.0729, -0.0069, -0.2605, -0.2020, 0.1836, 0.3526, 0.1968, -2.0628, 0.1278])" CHEMBL325041 BORTEZOMIB CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O "tensor([-0.1302, 0.0157, 0.3323, 0.2006, -0.0925, -0.1316, -0.0722, 0.5386, 0.1876, 0.1179, -0.4013, 0.1309, 0.5969, 0.1298, -0.2949, -0.0057, -0.4158, 0.1063, -0.1709, -0.2061, -0.1569, 0.6348, -0.2312, 0.0653, 0.1135, -0.4479, -0.3500, 0.2567, 0.4135, 0.1740, -2.6280, 0.1032])" CHEMBL325109 CLEBOPRIDE COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1 "tensor([-0.1471, 0.1063, 0.5489, 0.4058, 0.1994, -0.0423, 0.0372, 0.3935, 0.1265, 0.1592, -0.4141, -0.0594, 0.5858, 0.1503, -0.2592, -0.0406, -0.3288, 0.3245, 0.0280, -0.4132, -0.2297, 0.7382, -0.2760, 0.0280, 0.0055, -0.4916, -0.1129, 0.3079, 0.2354, -0.2384, -2.8119, 0.0308])" CHEMBL32800 FENOTEROL CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1 "tensor([-3.1445e-01, -5.1885e-03, 7.9722e-01, 2.7468e-01, -1.2188e-03, -9.4543e-02, 1.3191e-01, 3.3713e-01, 1.6442e-01, 1.6919e-01, -4.9230e-01, 1.4534e-01, 8.3097e-01, 2.4226e-01, -3.2305e-01, -7.9179e-02, -4.7452e-01, 3.3899e-01, -3.2752e-01, -4.9706e-01, 2.9376e-02, 9.3635e-01, -1.9090e-01, -1.9933e-01, 2.2207e-01, -6.9291e-01, -2.0559e-01, 4.7524e-01, 3.5760e-01, 3.8949e-01, -3.3551e+00, 2.8075e-01])" CHEMBL328190 LASOFOXIFENE Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1 "tensor([-0.0026, -0.0595, 0.3006, 0.0095, 0.0640, 0.0624, 0.4197, 0.0702, -0.0033, -0.0692, -0.0184, 0.0330, 0.1402, -0.0545, -0.0338, -0.0440, -0.0312, 0.0035, -0.0932, -0.0398, -0.0032, 0.1776, -0.0554, -0.1103, -0.1563, -0.1444, 0.1109, -0.1558, -0.0362, 0.0241, -0.3660, 0.0876])" CHEMBL328560 SULTHIAME NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1 "tensor([ 1.7875e-02, -2.0673e-01, 2.7021e-01, 1.6970e-01, 1.6684e-01, -5.1811e-02, 1.5832e-01, 2.8290e-01, 2.3803e-01, -1.7090e-01, -1.3688e-01, -1.4296e-02, 3.5493e-01, 4.1124e-02, -5.0366e-01, -1.5025e-01, -4.1895e-01, 3.8297e-01, -1.3549e-02, -3.3423e-01, -4.5634e-01, 2.6891e-01, 1.3770e-02, 6.3927e-03, -1.9033e-01, -1.0370e-01, 1.2623e-01, 4.9931e-01, -2.2631e-03, -6.3410e-01, -2.3686e+00, 2.8569e-01])" CHEMBL3286830 LORLATINIB C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21 "tensor([-1.7703e-01, 1.6078e-02, 1.6357e-01, 1.0201e-01, 1.9799e-01, -9.2573e-02, -2.3057e-01, 3.4584e-01, -1.2050e-01, 6.9151e-02, -6.0298e-01, 2.8873e-02, 6.1557e-01, 1.5274e-01, -2.7686e-01, 7.8646e-03, -3.6823e-01, 2.8204e-01, -4.4567e-03, -3.2194e-01, -3.1561e-01, 5.9196e-01, -1.2982e-01, 4.9878e-04, 9.6642e-02, -2.2584e-01, -4.7256e-02, 5.5337e-01, 1.4183e-01, -2.8821e-01, -2.3651e+00, 2.3593e-01])" CHEMBL329522 EXIFONE O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O "tensor([ 0.0139, -0.2880, -0.2652, -0.4270, 0.2263, 0.1671, 0.0996, -0.0286, -0.0264, -0.0105, -0.2339, -0.1479, 0.1304, 0.2596, -0.1472, -0.0459, 0.0349, 0.0750, 0.0158, 0.0815, 0.3121, 0.2033, 0.1152, -0.2068, 0.1760, 0.2602, 0.2037, -0.0611, -0.0705, 0.1090, 0.0210, 0.0607])" CHEMBL33 LEVOFLOXACIN C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 "tensor([-0.1184, 0.0814, 0.0537, 0.4766, 0.2501, -0.1237, -0.2358, 0.4377, -0.0126, 0.2485, -0.4565, -0.0070, 0.5920, 0.1288, -0.3035, -0.0197, -0.3862, 0.4186, 0.0819, -0.4600, -0.2290, 0.5663, -0.1671, 0.0533, 0.0979, -0.2773, -0.1365, 0.6462, 0.1569, -0.4749, -2.7800, 0.2149])" CHEMBL3301572 NUSINERSEN CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)OP(=S)(O)OCC3C(C(C(O3)N4C=C(C(=NC4=O)N)C)OCCOC)OP(=S)(O)OCC5C(C(C(O5)N6C=NC7=C(N=CN=C76)N)OCCOC)OP(=S)(O)OCC8C(C(C(O8)N9C=C(C(=NC9=O)N)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=NC1=O)N)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C(N=CN=C21)N)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C(N=CN=C21)N)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C(N=CN=C21)N)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=NC1=O)N)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)OCCOC)O)OCCOC "tensor([ 0.0728, 0.0270, -0.1583, 0.1284, 0.0095, -0.1228, -0.0183, 0.0639, -0.0513, 0.1486, 0.0926, 0.0866, -0.0663, 0.0417, -0.1327, -0.0742, -0.2116, 0.1272, 0.1723, -0.0554, -0.1667, 0.1233, -0.0096, 0.0222, 0.1680, 0.1603, -0.0033, 0.0939, 0.0824, 0.0284, 0.0280, -0.0229])" CHEMBL3301581 ABALOPARATIDE CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC1=CN=CN1)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(C)N "tensor([ 0.0377, 0.0061, 0.0411, 0.0452, 0.0782, -0.0605, -0.0063, 0.1606, 0.1217, 0.0653, -0.0677, 0.1090, -0.0988, 0.0324, -0.1022, 0.0777, -0.0508, 0.0322, -0.0407, -0.2203, -0.0666, -0.0855, -0.0466, 0.0099, 0.1618, 0.0621, -0.1337, 0.0028, 0.0141, 0.0875, -0.1588, -0.0987])" CHEMBL3301582 POLATUZUMAB VEDOTIN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL3301587 DURVALUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL3301592 SODIUM ZIRCONIUM CYCLOSILICATE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL3301597 FERRIC CITRATE C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Fe+3] "tensor([-0.1885, -0.3149, 0.2666, 0.7467, -0.0396, -0.0401, -0.3044, 0.1996, 0.5227, -0.2555, -0.6776, 0.1003, 0.6377, 0.4403, -0.4125, -0.6270, -0.3434, 0.3592, -0.0489, -0.3029, -0.4794, 0.4054, 0.0679, 0.0184, 0.2360, -1.0654, -0.4290, 0.8709, 0.2923, -0.1810, -4.3702, -0.0139])" CHEMBL3301603 GILTERITINIB FUMARATE CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.O=C(O)/C=C/C(=O)O "tensor([ 9.6207e-02, 7.8534e-02, 1.3177e-01, 1.9141e-01, 6.1497e-02, -4.2299e-02, 1.2580e-01, 7.7301e-02, -3.0828e-02, 3.1391e-01, -3.2265e-02, 1.2862e-01, 5.8440e-02, 7.0914e-02, -1.8280e-01, 3.9541e-02, -7.1776e-02, 1.0496e-01, 8.8360e-02, -2.1433e-01, 1.9363e-04, 9.3051e-02, -1.9135e-02, 1.4839e-01, 4.9225e-02, -4.6353e-02, -7.0994e-02, 1.1938e-01, 2.8454e-02, 9.7626e-02, -8.8228e-01, 2.4169e-02])" CHEMBL3301605 RELEBACTAM O.O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O "tensor([ 7.1143e-02, 1.6501e-01, -2.2262e-02, 3.0723e-01, 3.5256e-02, -1.2025e-01, -2.2642e-01, 1.4152e-01, 2.6390e-01, -1.8239e-01, -2.2596e-02, -1.6837e-01, 6.4843e-02, 1.7655e-01, -3.1321e-01, -1.2014e-02, -3.2582e-01, 3.1038e-01, -5.2854e-03, -3.8419e-01, -1.9932e-01, 3.3779e-01, -8.4292e-04, 1.3365e-01, 3.4749e-02, 1.4454e-01, -1.7100e-01, 1.7917e-01, -1.1798e-01, -1.3892e-01, -1.7440e+00, 1.7105e-01])" CHEMBL3301610 ABEMACICLIB CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1 "tensor([ 2.1705e-02, -9.0103e-03, 3.4853e-01, 2.3358e-01, 5.5487e-02, -4.6809e-02, 2.2653e-02, 1.7412e-01, -3.7583e-02, 2.7837e-01, -1.8260e-01, -6.6389e-04, 4.0498e-01, 1.0802e-01, -2.4279e-01, 7.7246e-02, -1.9070e-01, 2.1936e-01, 3.3113e-02, -2.4033e-01, -3.4027e-02, 5.4525e-01, -2.8869e-02, 4.3286e-04, 1.1879e-01, -3.3927e-01, -1.2491e-01, 4.0914e-01, 1.3819e-01, 5.2533e-02, -2.0462e+00, 1.3242e-01])" CHEMBL3301611 AMIFAMPRIDINE PHOSPHATE Nc1ccncc1N.O=P(O)(O)O "tensor([-0.2452, 0.2075, 0.0819, 0.3469, 0.1573, 0.1077, -0.3924, 0.2778, 0.6455, -0.3501, -0.3057, -0.0142, 0.3072, -0.0507, -0.4419, -0.0555, -0.2480, 0.3120, 0.2115, -0.1608, -0.5342, 0.5717, -0.1933, -0.0710, -0.2373, -0.2022, 0.0667, 0.3074, 0.3108, -0.0906, -3.3965, 0.3324])" CHEMBL3301612 ENCORAFENIB COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1 "tensor([-0.0739, -0.0506, 0.1263, 0.1681, 0.1332, -0.0829, -0.2426, 0.2712, -0.0124, -0.0711, -0.3401, -0.1337, 0.4526, 0.0048, -0.3804, -0.0261, -0.2403, 0.2822, -0.0537, -0.2856, -0.2892, 0.4554, -0.0256, -0.0573, 0.1230, -0.1459, -0.1218, 0.3897, 0.1443, -0.2204, -1.9442, 0.0816])" CHEMBL3301622 GILTERITINIB CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1 "tensor([ 0.0329, 0.1160, 0.1977, 0.3307, 0.0240, -0.1144, 0.0489, 0.2161, 0.0456, 0.3460, -0.1651, 0.1031, 0.3079, 0.1280, -0.2687, 0.0114, -0.1638, 0.2198, 0.0392, -0.3512, -0.0928, 0.3221, -0.0757, 0.1585, 0.0694, -0.2727, -0.1967, 0.3466, 0.1396, 0.0573, -1.8826, 0.0685])" CHEMBL3301650 DALBAVANCIN HYDROCHLORIDE CN[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(=O)NCCCN(C)C)NC3=O.Cl "tensor([-9.0309e-02, -8.7730e-02, 1.8388e-01, -6.9478e-05, 8.6595e-02, 6.8064e-03, 1.3567e-01, 8.4358e-02, -9.5211e-05, 8.9787e-02, -2.1473e-01, 1.0599e-02, 1.0354e-01, 3.8464e-02, -7.4086e-02, -1.1434e-03, -1.5810e-01, 7.4952e-02, -9.8285e-02, -3.6022e-02, -3.0570e-02, 9.3209e-02, -5.5873e-02, -4.6697e-02, 1.5633e-02, -1.7110e-01, 5.5762e-02, 1.7199e-01, 3.7672e-02, -2.1550e-02, -4.0334e-01, 2.5221e-02])" CHEMBL3301668 CARBETOCIN CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O "tensor([-0.0936, 0.0748, 0.1092, 0.1757, -0.0879, -0.0468, -0.0108, 0.2260, 0.0911, 0.1320, -0.1092, 0.0480, 0.1497, 0.0325, -0.1592, 0.0125, -0.1135, 0.0544, -0.0634, -0.2036, -0.0706, 0.1381, -0.0393, 0.0365, 0.0968, -0.1142, -0.0788, 0.2578, 0.0566, 0.0830, -1.0089, 0.0342])" CHEMBL3301669 DALBAVANCIN CN[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(=O)NCCCN(C)C)NC3=O "tensor([-0.0874, -0.0938, 0.1875, -0.0005, 0.0858, 0.0071, 0.1334, 0.0870, 0.0014, 0.0892, -0.2172, 0.0128, 0.1039, 0.0339, -0.0752, 0.0015, -0.1622, 0.0745, -0.0973, -0.0317, -0.0313, 0.0956, -0.0556, -0.0504, 0.0168, -0.1747, 0.0562, 0.1705, 0.0387, -0.0213, -0.4082, 0.0262])" CHEMBL3301670 DIFEMERINE HYDROCHLORIDE CN(C)CC(C)(C)OC(=O)C(O)(c1ccccc1)c1ccccc1.Cl "tensor([-0.2507, 0.0631, -0.0160, 0.2932, 0.1250, 0.0090, -0.4099, 0.4472, 0.2084, 0.0742, -0.5602, -0.0850, 0.5237, 0.3037, -0.2313, -0.1270, -0.2695, 0.2849, -0.0875, -0.2791, -0.3414, 0.5843, -0.3621, 0.0512, 0.1407, -0.3057, -0.1916, 0.4928, 0.2634, -0.1011, -2.9694, 0.0560])" CHEMBL3301675 LINACLOTIDE C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)CSSC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC3=O)C(=O)N2 "tensor([-0.0976, 0.0388, 0.1465, 0.2137, 0.0179, -0.1047, 0.0548, 0.1620, 0.0389, 0.0708, -0.0780, 0.0552, 0.1344, 0.0749, -0.1539, -0.0368, -0.1270, 0.0920, 0.0051, -0.2102, -0.0601, 0.1469, -0.0375, -0.0700, 0.0850, -0.0132, 0.0065, 0.1428, 0.0884, 0.1370, -0.5551, -0.0694])" CHEMBL3301678 MONOCTANOIN CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC.CCCCCCCC(=O)OCC(O)CO.CCCCCCCCCC(=O)OCC(O)CO.OCC(O)CO "tensor([-0.0722, -0.0698, -0.2844, 0.1614, -0.2917, 0.2123, 0.1353, 0.0251, -0.0850, 0.3255, 0.2330, 0.1012, 0.0363, 0.0102, -0.2115, 0.2393, 0.0630, -0.0545, -0.1707, -0.2374, 0.1141, -0.1445, 0.2712, 0.2517, -0.0626, 0.0325, -0.2488, 0.2131, -0.1227, -0.0115, -1.6122, 0.1417])" CHEMBL3301680 TELAVANCIN HYDROCHLORIDE CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)c(CNCP(=O)(O)O)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O.Cl "tensor([-0.0160, -0.0616, 0.0342, 0.0823, 0.0712, -0.0444, 0.1009, 0.1155, 0.0146, 0.0766, -0.1413, 0.0666, 0.1458, 0.0215, -0.0996, 0.0372, -0.0021, 0.0674, -0.0043, -0.1697, -0.0497, 0.0629, 0.0832, -0.0110, 0.0049, -0.1236, 0.0211, 0.1676, 0.0157, 0.0500, -0.4673, -0.0196])" CHEMBL3301800 CEFPROZIL CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1 "tensor([-0.2550, 0.0920, 0.2352, 0.3157, 0.0251, -0.1301, -0.2607, 0.3640, 0.1589, 0.2280, -0.6123, -0.0330, 0.6416, 0.2415, -0.2050, 0.0159, -0.4387, 0.2928, -0.2125, -0.2080, -0.1615, 0.5575, -0.2461, 0.0929, 0.1994, -0.3421, -0.1023, 0.6152, 0.1560, 0.0576, -2.6771, 0.1814])" CHEMBL3304484 MONOCTANOIN CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC.CCCCCCCC(=O)OCC(O)CO.CCCCCCCCCC(=O)OCC(O)CO "tensor([-0.0858, -0.1110, -0.2833, 0.1843, -0.3302, 0.2450, 0.1262, 0.0196, -0.1065, 0.3723, 0.2011, 0.0760, 0.0500, 0.0195, -0.2297, 0.2711, 0.0565, -0.0728, -0.1532, -0.2092, 0.1500, -0.1460, 0.2878, 0.2857, -0.0895, 0.0334, -0.2508, 0.2364, -0.1259, -0.0170, -1.7991, 0.1790])" CHEMBL3304486 DIFEMERINE CN(C)CC(C)(C)OC(=O)C(O)(c1ccccc1)c1ccccc1 "tensor([-0.2471, -0.0253, -0.0628, 0.1485, -0.0148, 0.0981, -0.3353, 0.4210, 0.2472, -0.1178, -0.5203, -0.1989, 0.7015, 0.3850, -0.2616, -0.1278, -0.1856, 0.2382, -0.0700, -0.2145, -0.3010, 0.6510, -0.3747, 0.0527, 0.0329, -0.4205, -0.2279, 0.4772, 0.2924, -0.1351, -3.1042, 0.0483])" CHEMBL3305985 ALCURONIUM C=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69 "tensor([-0.0201, 0.0821, -0.1128, 0.0825, 0.1679, 0.0144, 0.0206, 0.2191, 0.1418, 0.1938, -0.2573, 0.0968, 0.2337, 0.0147, -0.2238, -0.1828, -0.2464, 0.0864, -0.2053, -0.0971, -0.3492, 0.0513, 0.0272, 0.0575, 0.0652, -0.1871, -0.0395, 0.0555, 0.0135, 0.0435, -0.7652, -0.0847])" CHEMBL3317857 VABORBACTAM O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1 "tensor([ 0.0212, 0.0740, 0.2939, 0.1148, -0.1608, -0.1302, 0.3833, 0.0952, 0.0863, 0.0629, -0.0471, 0.1274, -0.0257, -0.0057, -0.0614, 0.0624, -0.2732, -0.0985, 0.0014, 0.1141, 0.1873, 0.2969, -0.2196, -0.0058, -0.1024, 0.3567, -0.0088, -0.3873, 0.0333, 0.2695, 0.0455, 0.0560])" CHEMBL333826 DEQUALINIUM Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21 "tensor([-6.7384e-02, -2.3113e-01, -9.5041e-02, 2.0260e-01, -4.7748e-02, -3.6338e-03, -2.9231e-01, 2.5728e-01, 2.0788e-01, 7.7496e-02, -4.2748e-01, -1.1959e-01, 4.5728e-01, 1.1042e-01, -2.9584e-01, -8.5610e-04, -2.4312e-01, 8.6485e-02, -1.5802e-02, -3.0549e-01, -1.8902e-01, 3.1902e-01, -2.1978e-01, 8.4997e-02, 7.2438e-02, -3.8678e-01, -3.2334e-01, 2.8393e-01, 9.9862e-02, -7.0328e-02, -2.1638e+00, 1.0690e-01])" CHEMBL3348963 TELOTRISTAT ETIPRATE CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1.O=C(O)CNC(=O)c1ccccc1 "tensor([ 0.0041, -0.0416, 0.0614, 0.0456, -0.0375, -0.0406, -0.1616, 0.1911, 0.0450, 0.0875, -0.4126, 0.0721, 0.2582, 0.2146, -0.1946, -0.0181, -0.1582, 0.1210, -0.0465, -0.0382, -0.1047, 0.2632, -0.0792, 0.0384, 0.1739, -0.1599, -0.0327, 0.3015, 0.1235, 0.1809, -1.3748, 0.1273])" CHEMBL334966 CANGRELOR CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O "tensor([-0.0914, 0.0756, -0.0411, 0.2571, 0.0797, -0.0384, -0.1316, 0.2464, 0.0708, 0.1595, -0.1219, -0.1841, 0.3414, 0.1488, -0.1466, -0.0560, -0.1531, 0.1672, -0.0176, -0.2551, -0.2940, 0.2480, -0.1925, 0.0525, 0.0322, -0.1181, -0.1618, 0.3786, 0.1329, -0.2052, -1.5850, 0.0093])" CHEMBL3351077 CEFSULODIN NC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)[O-])[C@H]3SC2)cc1 "tensor([-0.1278, 0.1539, 0.0943, 0.2584, 0.2043, -0.0325, -0.1519, 0.0417, 0.2103, 0.0667, -0.1797, -0.0679, 0.1912, 0.1945, 0.0105, -0.0931, -0.2460, 0.1007, -0.0028, 0.0512, -0.1296, 0.1613, -0.1474, 0.1157, 0.1293, -0.0451, 0.0758, 0.1378, -0.0915, 0.1090, -1.1025, 0.0720])" CHEMBL3353410 OSIMERTINIB C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C "tensor([ 0.1593, -0.0180, 0.2150, 0.0628, 0.1310, -0.0663, 0.0519, 0.2095, 0.0335, 0.0763, -0.2583, 0.1689, 0.2804, 0.0623, -0.2524, -0.0925, -0.1021, 0.2192, 0.0852, -0.0980, -0.4114, 0.2304, -0.0392, -0.0610, 0.0259, -0.2802, 0.0596, 0.4388, 0.2295, -0.4118, -1.0590, 0.0551])" CHEMBL338802 SULFAGUANIDINE NC(N)=NS(=O)(=O)c1ccc(N)cc1 "tensor([-0.1827, -0.0260, 0.3574, 0.0574, 0.3271, 0.0680, -0.0091, 0.3765, 0.3657, -0.3490, -0.2659, -0.0331, 0.5016, 0.1603, -0.5266, -0.1301, -0.4494, 0.3203, 0.0542, -0.1273, -0.4719, 0.6188, -0.0252, -0.1842, -0.0997, -0.1095, 0.3407, 0.4697, 0.1004, -0.7539, -3.0892, 0.2835])" CHEMBL338975 PHYSOSTIGMINE SALICYLATE CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=C(O)c1ccccc1O "tensor([-1.9155e-01, 9.3353e-02, 7.1937e-02, 1.4037e-01, 8.3154e-02, 6.6101e-02, -2.5646e-01, 3.5809e-01, 1.5886e-01, -2.6407e-02, -4.1241e-01, -1.4125e-01, 4.9398e-01, 8.6352e-02, -3.0826e-01, -6.2295e-02, -4.4675e-01, 2.8397e-01, -9.8519e-02, -1.8763e-01, -3.1412e-01, 5.6718e-01, -1.2551e-01, 3.3797e-04, 7.7354e-02, -1.9246e-01, -2.9586e-02, 3.8105e-01, 1.8454e-01, -4.6466e-01, -2.4011e+00, 3.5869e-02])" CHEMBL3391662 PARITAPREVIR Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1 "tensor([ 0.0567, 0.1402, 0.3163, 0.0839, -0.0107, -0.1044, 0.0628, 0.1522, 0.1083, 0.1540, -0.2568, -0.0376, 0.2041, 0.1671, -0.1204, 0.0307, -0.2026, 0.1402, 0.0346, -0.2513, -0.1111, 0.3519, -0.1434, 0.1164, -0.0527, -0.2029, -0.2256, 0.1017, 0.1581, -0.0032, -1.2424, 0.1378])" CHEMBL3392049 PYRITHIONE ZINC [O-]n1ccccc1=S.[O-]n1ccccc1=S.[Zn+2] "tensor([-0.0778, 0.1013, -0.0158, -0.0821, 0.2251, -0.0691, -0.1213, 0.0608, 0.0043, 0.0499, -0.0330, 0.0917, -0.2276, 0.0670, -0.1396, 0.0158, 0.2153, -0.0423, 0.0241, -0.2935, -0.1744, 0.0781, -0.0961, -0.0165, 0.1349, 0.3401, 0.1181, -0.2360, 0.1447, 0.1004, 0.1444, -0.1335])" CHEMBL339427 TUBOCURARINE COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C "tensor([-9.1390e-03, 1.6006e-01, 2.3680e-01, 1.2463e-01, 2.0915e-01, 3.0949e-02, -1.4626e-03, 2.5011e-01, 2.8861e-03, 1.6907e-01, -4.6834e-01, 2.9687e-02, 3.5704e-01, 1.0215e-01, -1.1535e-01, -1.0630e-01, -2.6124e-01, 2.1615e-01, 4.4353e-03, -1.8530e-01, -2.1424e-01, 4.1962e-01, -1.5365e-01, -5.1923e-02, 9.1278e-02, -3.1188e-01, 2.0812e-01, 3.2492e-01, -1.6014e-02, -3.3640e-01, -1.5088e+00, 1.2701e-01])" CHEMBL33986 BUTORPHANOL Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3 "tensor([-0.1096, 0.0168, -0.0339, 0.2124, 0.1416, -0.0700, 0.2005, 0.1067, -0.0033, -0.0894, 0.1919, 0.1428, 0.0444, -0.0867, -0.3876, -0.0805, -0.1572, -0.0581, -0.0818, -0.3236, -0.0061, 0.0471, 0.2218, -0.1350, -0.0453, 0.0090, 0.1591, -0.1553, -0.3196, -0.3527, -0.5132, -0.2687])" CHEMBL340978 BENOXAPROFEN CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1 "tensor([-0.1546, -0.0850, 0.2514, 0.1977, -0.0738, -0.0529, -0.2120, 0.3648, 0.1108, 0.0915, -0.7465, 0.0502, 0.8356, 0.2269, -0.2065, 0.0303, -0.3388, 0.3624, -0.2070, -0.2582, -0.2604, 0.9887, -0.2704, -0.0350, 0.0241, -0.6745, -0.2408, 0.6522, 0.4223, 0.2175, -3.5269, 0.3851])" CHEMBL341812 IBUFENAC CC(C)Cc1ccc(CC(=O)O)cc1 "tensor([-0.4078, 0.1864, 0.9100, 0.8219, -0.1789, -0.0917, -0.0786, 0.6827, 0.3583, 0.2721, -0.7491, 0.0435, 1.2066, 0.2828, -0.4000, -0.1022, -0.6165, 0.4183, -0.3716, -0.5501, -0.1048, 1.2295, -0.2681, -0.1161, 0.2196, -0.9978, -0.5784, 0.7295, 0.4703, 0.1591, -5.3947, 0.3090])" CHEMBL34259 METHOTREXATE CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 "tensor([-0.0253, -0.0101, 0.3844, 0.2541, 0.1045, -0.0549, 0.0679, 0.3154, 0.0564, 0.1594, -0.5294, -0.0168, 0.4126, 0.1615, -0.1386, -0.0835, -0.2605, 0.2488, 0.0120, -0.3036, -0.3217, 0.5064, -0.2721, 0.0490, -0.1099, -0.3078, -0.1572, 0.2728, 0.3621, -0.0122, -2.1913, 0.1231])" CHEMBL343448 ROMIDEPSIN C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O "tensor([-0.1588, 0.1593, -0.0053, 0.3291, 0.0364, -0.1465, -0.2962, 0.4019, 0.1295, 0.2437, -0.3015, 0.0115, 0.3664, 0.0886, -0.2380, -0.0293, -0.2203, 0.1628, -0.0616, -0.3939, -0.2997, 0.3330, -0.0730, 0.0538, 0.2260, -0.1924, -0.1537, 0.4400, 0.0982, -0.0109, -1.9932, -0.0199])" CHEMBL344159 TOLVAPTAN Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1 "tensor([-0.3087, -0.0059, 0.6574, 0.2584, 0.0436, -0.1145, 0.2616, 0.2797, 0.1135, 0.1242, -0.4578, 0.0868, 0.6082, 0.0924, -0.2980, -0.0699, -0.3903, 0.2179, -0.0966, -0.2226, 0.1467, 0.6507, -0.2662, -0.0282, 0.0231, -0.4572, -0.2600, 0.1638, 0.3277, 0.0690, -2.2232, 0.2047])" CHEMBL345524 ANTRAFENINE O=C(OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12 "tensor([-0.0137, -0.0887, 0.0527, -0.1728, 0.1190, 0.0428, 0.1280, 0.0308, -0.1931, 0.0262, -0.1002, 0.0591, 0.0437, 0.0026, -0.0366, 0.0135, 0.0691, -0.0313, 0.1036, 0.0462, -0.1605, 0.0677, -0.0774, 0.0696, -0.0355, 0.1125, 0.1010, 0.0161, -0.0345, -0.2640, 0.1087, 0.0314])" CHEMBL345714 ACIPIMOX Cc1cnc(C(=O)O)c[n+]1[O-] "tensor([-0.3542, 0.1517, 0.2210, 0.9824, 0.0922, -0.3525, -1.0957, 0.8346, 0.4603, 0.3392, -1.1029, -0.1192, 1.4576, 0.3234, -0.6198, -0.1916, -1.0201, 0.4876, -0.2826, -0.5327, -0.5555, 1.3260, -0.4571, 0.0228, 0.3010, -0.6288, -0.5963, 1.2573, 0.4414, -0.3801, -6.8585, 0.3860])" CHEMBL346235 DIAMTHAZOLE DIHYDROCHLORIDE CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1.Cl.Cl "tensor([ 0.0820, 0.3037, 0.1671, 0.5331, -0.1315, -0.1674, -0.3640, 0.3661, 0.0736, 0.4327, -0.4083, 0.1072, 0.6159, 0.1654, -0.3297, 0.1083, -0.4693, 0.2835, 0.0067, -0.3197, -0.2658, 0.6681, -0.1252, 0.2744, 0.1964, -0.3764, -0.3831, 0.5592, 0.1958, 0.1932, -3.5622, 0.2053])" CHEMBL346977 FONAZINE CC(CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21)N(C)C "tensor([ 1.4458e-01, 8.1045e-02, 3.6893e-01, 7.4890e-02, 6.6555e-02, -1.3693e-01, -8.2161e-02, 4.0366e-01, 1.1801e-01, 2.9752e-01, -5.0318e-01, 6.2605e-02, 6.4051e-01, 2.9200e-01, -4.0195e-01, -1.3253e-01, -3.2057e-01, 2.2951e-01, 9.0139e-02, -3.0761e-01, -5.2314e-01, 4.9599e-01, -5.6849e-02, 4.3552e-03, 2.3332e-03, -3.6563e-01, 2.5079e-02, 7.7684e-01, 2.8228e-01, -7.2929e-01, -2.8032e+00, 1.4411e-01])" CHEMBL349803 PIRETANIDE NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1 "tensor([ 0.0318, -0.1907, 0.3506, -0.0153, 0.2807, -0.0491, 0.2520, 0.2652, 0.0618, -0.0569, -0.2854, 0.0668, 0.2822, 0.0818, -0.4479, -0.1793, -0.2639, 0.2625, 0.0641, -0.1979, -0.4188, 0.1827, 0.0245, 0.0217, -0.2037, -0.1019, 0.2544, 0.4381, 0.0106, -0.7652, -1.6391, 0.1851])" CHEMBL35 FUROSEMIDE NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl "tensor([-0.0093, 0.0153, 0.6859, 0.2486, 0.2821, -0.0877, 0.4282, 0.3043, 0.2370, -0.1342, -0.3204, 0.0855, 0.3902, 0.1022, -0.4012, -0.1440, -0.3666, 0.2237, 0.0468, -0.2082, -0.1095, 0.4097, 0.0104, 0.0209, -0.2213, -0.1940, 0.0907, 0.1333, 0.1393, -0.2593, -1.9875, 0.1931])" CHEMBL350221 OXITRIPTAN N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O "tensor([-0.3019, 0.0340, 0.6232, 0.2745, 0.3248, 0.0586, 0.1298, 0.1594, 0.4704, -0.2337, -0.2488, 0.1080, 0.3990, 0.0534, -0.3030, -0.2177, -0.2161, 0.2559, -0.0368, -0.3094, 0.0507, 0.7127, -0.2261, -0.0854, -0.1024, -0.3428, -0.0583, -0.0693, 0.2860, 0.5721, -2.7306, 0.3635])" CHEMBL354077 AMIFAMPRIDINE Nc1ccncc1N "tensor([-0.3981, 0.3694, 0.1074, 0.5173, 0.4229, 0.2836, -0.5811, 0.4026, 0.9111, -0.5320, -0.4823, 0.0720, 0.5223, -0.0072, -0.4261, -0.2174, -0.3521, 0.3923, 0.1074, -0.2071, -0.7622, 0.9479, -0.4843, -0.1244, -0.2954, -0.5861, 0.1171, 0.3946, 0.6250, -0.2030, -5.6655, 0.7978])" CHEMBL354349 ACRIFLAVINE C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-] "tensor([-0.1459, -0.0246, 0.3050, 0.3642, 0.2670, -0.1409, -0.4050, 0.6656, 0.0945, 0.2131, -1.0194, 0.1282, 0.7137, 0.1969, -0.4307, -0.2318, -0.4638, 0.4632, -0.0600, -0.4674, -0.6565, 0.9456, -0.3790, -0.0637, 0.0490, -0.5804, 0.1644, 0.7032, 0.3322, -0.4229, -4.1282, 0.2107])" CHEMBL3544906 BENZPHETAMINE HYDROCHLORIDE C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1.Cl "tensor([-0.1323, 0.2819, 0.5666, 0.5825, 0.0613, -0.1818, -0.1878, 0.4777, 0.2525, 0.3907, -0.6115, 0.0388, 0.7853, 0.3873, -0.3178, -0.0980, -0.4691, 0.5604, -0.1007, -0.4697, -0.1769, 0.9972, -0.3601, -0.2012, -0.0891, -0.5109, -0.2424, 0.4029, 0.5581, 0.2479, -3.8793, 0.1826])" CHEMBL3544908 AZATADINE MALEATE CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O "tensor([-0.0874, 0.0485, 0.1965, 0.3224, 0.0238, -0.0801, -0.1060, 0.2943, 0.2099, 0.0850, -0.4228, 0.0284, 0.3718, 0.1885, -0.2046, -0.1541, -0.3275, 0.1733, -0.0387, -0.1315, -0.1365, 0.4797, -0.2857, 0.0670, 0.0684, -0.2184, -0.1695, 0.1724, 0.1396, 0.1136, -1.8850, 0.0123])" CHEMBL3544909 CALCIFEDIOL C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O.O "tensor([-1.8675e-01, -5.4600e-02, 1.2855e-03, 3.6214e-01, 7.4724e-02, 1.2584e-03, -9.0522e-02, 1.6794e-01, 2.5080e-01, 4.2652e-02, -2.6361e-01, 1.3993e-02, 2.1844e-01, -3.3964e-02, -1.9497e-01, -9.9674e-03, -1.9458e-01, 1.6138e-01, -9.8827e-02, -2.4373e-01, -3.4259e-01, 1.8715e-01, 4.8911e-02, -4.2510e-02, 6.9458e-02, -2.8350e-01, -3.6034e-01, 2.2693e-01, 1.3987e-01, -2.2827e-02, -1.3648e+00, 1.4000e-01])" CHEMBL3544914 TEZACAFTOR CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO "tensor([-0.0527, 0.1056, 0.1015, 0.1757, 0.1118, -0.0590, -0.2456, 0.2476, 0.1737, 0.0497, -0.4532, -0.0718, 0.4416, 0.2197, -0.2043, -0.0126, -0.3193, 0.2085, -0.1109, -0.2413, 0.0154, 0.4123, -0.1644, -0.0523, 0.1200, -0.1845, -0.1087, 0.4093, 0.0851, 0.0380, -1.9236, 0.2113])" CHEMBL3544921 CERLIPONASE ALFA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL3544926 OBILTOXAXIMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL3544971 DEXTROAMPHETAMINE SULFATE C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.O=S(=O)(O)O "tensor([-1.9540e-01, 2.1142e-01, 2.3814e-03, 3.7220e-01, 1.1227e-01, -1.5936e-01, -4.9851e-01, 4.2934e-01, 1.1290e-01, 2.3540e-01, -4.6195e-01, -2.5778e-02, 5.0084e-01, 1.7186e-01, -2.9456e-01, -6.2812e-02, -3.8301e-01, 4.0368e-01, -1.6326e-01, -5.5542e-01, -4.4546e-01, 5.4047e-01, 8.3921e-03, -2.6638e-01, -1.6071e-02, -1.7678e-01, -2.3102e-01, 3.4233e-01, 4.1479e-01, -5.2497e-02, -2.9122e+00, 1.5953e-01])" CHEMBL3544973 CEFTAROLINE FOSAMIL ACETATE CC(=O)O.CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1.O "tensor([ 0.0744, 0.1104, 0.0142, 0.1897, 0.0808, -0.1064, -0.1609, 0.2577, -0.0430, 0.1844, -0.3564, 0.0556, 0.3753, 0.0986, -0.2346, 0.0843, -0.2218, 0.1307, 0.1265, -0.1672, -0.2734, 0.1916, -0.0494, 0.1704, 0.0027, 0.0643, -0.0622, 0.3486, 0.1096, -0.1499, -1.5014, 0.0516])" CHEMBL3544974 ASENAPINE MALEATE CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1.O=C(O)/C=C\C(=O)O "tensor([-0.0933, 0.1311, 0.2751, 0.2090, 0.0976, -0.0822, -0.0819, 0.3519, 0.1325, 0.1045, -0.5121, 0.0315, 0.4959, 0.2870, -0.2578, -0.1973, -0.3453, 0.2313, -0.0887, -0.2760, -0.4097, 0.6872, -0.2886, -0.0060, 0.0314, -0.3643, 0.0557, 0.4239, 0.2792, -0.2221, -2.6002, 0.0897])" CHEMBL3544985 DASABUVIR SODIUM COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[n-]c2=O)cc1C(C)(C)C.O.[Na+] "tensor([-0.1587, -0.1244, 0.1371, 0.0241, 0.1495, 0.0856, -0.2020, 0.2067, 0.1380, -0.0420, -0.4147, -0.0505, 0.3684, 0.0630, -0.2506, -0.0135, -0.1798, 0.3363, -0.0737, -0.2777, -0.2685, 0.5076, -0.1287, -0.1070, 0.0055, -0.2425, 0.0514, 0.4209, 0.1139, -0.2646, -1.8952, 0.0040])" CHEMBL3544986 PERINDOPRIL ARGININE CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC.N=C(N)NCCC[C@H](N)C(=O)O "tensor([-0.2388, -0.0368, -0.1798, 0.2647, -0.1914, -0.0041, -0.0309, 0.3512, 0.0150, 0.1498, -0.1334, 0.0306, 0.1790, -0.0067, -0.4124, 0.0958, -0.0823, 0.1200, -0.0933, -0.4232, -0.0984, 0.1748, -0.0590, 0.1942, -0.0754, -0.0541, -0.0520, 0.3594, 0.2101, -0.0445, -2.1196, 0.1718])" CHEMBL3544996 IDARUCIZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL3545057 ACETYLDIGITOXIN CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O "tensor([-0.2262, -0.0306, -0.0264, 0.3494, -0.0392, 0.0690, -0.2125, 0.3531, -0.0712, 0.2084, -0.1416, -0.0885, 0.0690, -0.0556, -0.2708, -0.0430, -0.1253, -0.0085, 0.1742, -0.2341, -0.1530, 0.1348, -0.1147, -0.0230, 0.1435, -0.2976, -0.2008, 0.1577, 0.0962, -0.1180, -1.1553, 0.1204])" CHEMBL3545058 DEXTROTHYROXINE SODIUM N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-].O.[Na+] "tensor([-0.1090, -0.0507, 0.3942, 0.0747, 0.4410, 0.0746, 0.2332, 0.1462, 0.3327, -0.0073, -0.2952, 0.0271, 0.2576, 0.1477, -0.2171, -0.1732, -0.1992, 0.2533, 0.1114, -0.2425, 0.1595, 0.3845, -0.0214, -0.1709, -0.0283, -0.2723, 0.2314, 0.0925, 0.1009, 0.0115, -1.5918, 0.2035])" CHEMBL3545059 ALISKIREN FUMARATE COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.O=C(O)/C=C/C(=O)O "tensor([-0.0138, 0.1491, -0.0477, 0.0960, 0.0044, 0.1660, 0.0311, 0.1131, -0.0921, 0.0787, -0.1317, 0.0045, -0.0539, 0.0602, -0.1821, -0.0464, 0.0192, 0.1549, 0.1220, -0.2051, -0.1650, 0.1584, -0.0593, 0.0547, -0.0782, 0.0332, 0.1039, 0.0866, 0.0174, -0.1916, -0.8574, 0.0664])" CHEMBL3545060 ERYTHROMYCIN GLUCEPTATE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO "tensor([-0.1032, 0.0920, 0.0129, 0.0806, 0.0686, -0.0946, -0.1726, 0.1168, -0.0945, 0.2388, -0.0673, -0.0570, 0.1617, -0.0491, -0.3098, 0.1354, -0.2046, -0.0407, 0.0635, -0.1086, -0.1443, 0.2236, 0.0052, 0.1477, 0.0301, -0.1816, -0.1126, 0.1603, 0.0296, -0.0279, -1.0033, 0.0538])" CHEMBL3545062 VELPATASVIR COC[C@H]1C[C@@H](c2nc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)c[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1 "tensor([-0.0411, 0.1581, 0.0962, 0.0108, 0.0215, 0.0756, 0.0631, 0.1529, 0.0100, 0.0396, -0.2845, -0.0191, 0.2194, 0.0725, 0.0222, -0.0368, -0.2691, 0.1291, -0.0723, -0.0441, -0.1304, 0.4483, -0.1130, 0.0021, 0.0391, -0.2393, -0.0513, 0.1405, 0.0183, -0.0650, -0.9972, 0.0854])" CHEMBL3545063 OSIMERTINIB MESYLATE C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.CS(=O)(=O)O "tensor([ 0.1622, 0.0213, 0.0910, -0.0283, 0.1119, 0.1119, 0.0573, 0.0971, -0.1191, 0.1880, -0.1002, 0.2192, 0.1504, 0.0594, -0.2560, 0.0101, 0.0232, 0.1586, 0.1375, 0.0184, -0.2327, 0.1299, 0.0572, 0.0360, -0.0969, 0.0289, 0.2271, 0.2211, 0.0898, -0.3217, -1.2145, 0.0433])" CHEMBL3545068 COPANLISIB HYDROCHLORIDE COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21.Cl.Cl "tensor([-0.0172, 0.0040, -0.0370, 0.1849, 0.1580, -0.0182, -0.1406, 0.2807, 0.0623, 0.1977, -0.2177, -0.1273, 0.3496, 0.1918, -0.2193, -0.0768, -0.3996, 0.2618, 0.0503, -0.3278, -0.2843, 0.4271, -0.2121, 0.1124, 0.1116, -0.1854, -0.1496, 0.4024, 0.0615, -0.2659, -1.9400, 0.0465])" CHEMBL3545110 RIBOCICLIB CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 "tensor([-0.0658, 0.0908, 0.2435, 0.1385, 0.2028, -0.1023, -0.1325, 0.3025, 0.1240, 0.1771, -0.4037, -0.0402, 0.4234, 0.1622, -0.1977, -0.0783, -0.2849, 0.2871, -0.1596, -0.4743, -0.3314, 0.3574, -0.2703, 0.1049, 0.0044, -0.2398, -0.1917, 0.3590, 0.1436, -0.0688, -2.2970, 0.0755])" CHEMBL3545123 PIBRENTASVIR COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc([C@H]3CC[C@H](c4cc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]c5cc4F)N3c3cc(F)c(N4CCC(c5ccc(F)cc5)CC4)c(F)c3)c(F)cc2[nH]1)[C@@H](C)OC "tensor([-1.0971e-01, 8.8304e-02, 1.0898e-01, 9.4910e-02, 3.8938e-02, 4.3249e-02, 1.2434e-01, 1.0067e-01, -4.1590e-02, 4.6183e-02, -2.5877e-01, -5.0676e-02, 1.7711e-01, 6.9097e-02, -4.3666e-02, -5.9091e-04, -2.1476e-01, 7.5607e-02, -8.3845e-02, -1.2131e-01, -1.4334e-01, 2.6086e-01, -8.2702e-02, -2.3155e-02, 4.2692e-02, -2.2557e-01, -1.1076e-02, 1.1292e-01, 1.0339e-02, 7.8505e-02, -7.5355e-01, 3.7280e-02])" CHEMBL3545126 NETARSUDIL DIMESYLATE CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(C(=O)OCC2=CCC([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)C=C2)c(C)c1 "tensor([-0.2750, 0.0336, 0.3267, 0.1644, 0.2868, 0.1122, 0.0778, 0.1913, 0.0345, 0.1278, -0.1347, -0.0800, 0.3000, 0.1527, -0.1297, -0.1232, -0.1366, 0.3159, -0.0571, -0.3107, -0.0901, 0.5243, -0.2983, -0.1214, -0.0323, -0.1354, 0.0125, -0.0527, 0.2542, 0.0087, -1.6061, -0.0402])" CHEMBL3545127 NETARSUDIL Cc1ccc(C(=O)OCC2=CCC([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)C=C2)c(C)c1 "tensor([-0.1950, 0.0049, 0.5342, 0.1668, 0.0836, -0.0665, 0.1292, 0.2895, 0.0745, 0.1670, -0.3928, 0.1069, 0.4311, 0.1708, -0.1648, -0.1202, -0.2816, 0.2614, -0.0909, -0.2466, -0.0242, 0.5953, -0.2375, -0.0981, 0.0731, -0.4395, -0.2132, 0.2484, 0.3241, 0.0546, -2.0962, 0.2141])" CHEMBL3545181 TIOTROPIUM BROMIDE C[N+]1(C)[C@H]2C[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@@H]1[C@H]1O[C@@H]21.O.[Br-] "tensor([-0.3694, 0.1601, -0.1225, 0.0579, 0.0897, -0.0348, -0.4840, 0.3849, -0.0478, -0.0268, -0.4841, -0.0887, 0.5666, 0.1273, -0.3180, 0.0472, -0.1526, 0.3128, 0.0933, -0.3350, -0.2888, 0.7617, -0.0695, 0.0383, 0.1039, -0.4783, -0.2407, 0.2332, 0.2469, 0.0773, -2.5948, -0.0243])" CHEMBL3545184 VELCALCETIDE CC(=O)N[C@H](CSSC[C@H](N)C(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(N)=O "tensor([-0.0715, -0.0462, -0.0106, 0.1574, 0.0686, -0.1058, -0.1542, 0.3370, 0.1894, 0.0703, -0.1641, -0.0035, 0.1447, -0.0436, -0.3123, 0.1044, 0.0632, 0.1214, 0.0473, -0.4608, -0.1507, 0.0061, -0.0631, 0.0244, 0.1111, 0.0215, -0.0332, 0.2560, 0.0513, 0.0166, -0.9472, -0.1467])" CHEMBL3545185 SELINEXOR O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1 "tensor([-9.9620e-02, -1.2323e-01, 3.0042e-02, -1.6117e-01, 1.6434e-01, -7.3086e-02, 1.0066e-02, 1.6620e-01, -2.6928e-01, -2.4563e-02, -1.6418e-01, 1.0023e-01, 2.0749e-02, -6.5376e-02, -1.0998e-01, 3.2776e-02, -1.1860e-01, -1.1438e-02, -9.0736e-03, 1.0560e-01, -1.3425e-01, 1.0306e-01, 2.8594e-02, -3.1515e-03, 1.2808e-01, 3.2947e-01, 6.5917e-02, -6.6023e-02, -2.9782e-04, -9.0363e-02, 9.9782e-02, 4.0789e-02])" CHEMBL3545188 PASIREOTIDE PAMOATE NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O "tensor([-3.9434e-02, 9.6381e-02, 4.5399e-01, 2.8102e-02, 3.9589e-02, -1.9217e-02, 2.2865e-01, 1.2518e-02, 1.7932e-01, 6.1765e-03, -1.2205e-01, 1.8303e-05, 9.8615e-02, 6.6521e-02, -1.5295e-02, -1.8898e-02, -1.7960e-01, 1.1958e-02, -4.2771e-02, 8.4181e-02, 2.4336e-01, 2.7022e-01, -9.7705e-02, -1.2113e-02, 2.6205e-02, -1.5915e-01, -9.2740e-02, -2.2300e-01, 4.3831e-02, 2.7382e-01, -2.5696e-01, 2.0385e-02])" CHEMBL3545189 LANADELUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL3545252 DOCETAXEL CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C.O.O.O "tensor([-0.1518, 0.0619, 0.0892, 0.0232, 0.0575, -0.0348, -0.1339, 0.0230, 0.1559, 0.0464, -0.1069, -0.0573, 0.2676, 0.2226, -0.2775, 0.0348, -0.3101, 0.0434, -0.1217, -0.1629, -0.0666, 0.1530, -0.0718, 0.0232, 0.1293, -0.0893, -0.1730, 0.1196, 0.0078, -0.1303, -1.0705, -0.0917])" CHEMBL3545306 SULFUR HEXAFLUORIDE LIPID MICROSPHERE FS(F)(F)(F)(F)F "tensor([-2.7927e-01, 3.8672e-01, -3.3070e-01, -4.9867e-01, -5.1950e-01, -9.0945e-03, -6.6962e-02, 1.8239e-02, -4.1060e-01, 9.1294e-01, -3.2472e-01, -3.2074e-01, 2.2695e-01, 4.0507e-01, 1.6161e-01, -2.5462e-02, 1.6333e-01, 1.4670e-01, 2.1214e-01, -9.1108e-02, 2.1769e-01, -1.6739e-01, 2.0173e-01, -2.1240e-01, 3.5992e-01, 6.5678e-01, -1.0986e-01, -2.5401e-01, -2.9586e-04, -2.1976e-01, -1.8645e-01, -7.5460e-03])" CHEMBL3545311 BRIGATINIB COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1 "tensor([ 0.0887, 0.0610, 0.2066, 0.1150, 0.1446, -0.0564, -0.0139, 0.2544, 0.0430, 0.2267, -0.2654, 0.0071, 0.3055, 0.1236, -0.2769, -0.1457, -0.1836, 0.2315, 0.0027, -0.2902, -0.4843, 0.3169, -0.1401, -0.0532, -0.0316, -0.2742, 0.1365, 0.5277, 0.2446, -0.4539, -1.7523, 0.0651])" CHEMBL3545363 GLECAPREVIR CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O "tensor([ 0.0253, 0.0857, -0.0603, 0.0834, -0.0071, -0.0684, -0.1034, 0.1657, 0.0660, 0.2201, -0.2802, -0.0175, 0.1353, 0.1447, -0.1577, -0.0383, -0.1860, 0.1678, -0.0331, -0.2091, -0.3060, 0.1595, -0.0702, 0.0874, 0.0912, -0.1113, -0.0937, 0.3099, 0.2127, -0.0106, -1.1714, 0.1052])" CHEMBL3545368 PANOBINOSTAT LACTATE CC(O)C(=O)O.Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 "tensor([-0.1645, 0.1567, 0.7215, 0.4159, -0.0352, -0.1463, 0.2638, 0.2255, 0.2609, 0.2292, -0.3511, 0.1203, 0.5456, 0.1183, -0.3259, 0.0052, -0.3670, 0.3320, -0.0894, -0.3016, 0.1836, 0.6926, -0.2661, -0.0546, -0.0284, -0.3966, -0.3117, 0.0124, 0.4281, 0.4159, -2.2317, 0.0961])" CHEMBL3545376 ERDAFITINIB COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 "tensor([-0.1166, -0.1146, 0.3689, 0.0439, 0.2729, -0.0430, -0.1282, 0.3007, -0.1222, 0.1671, -0.4084, -0.0185, 0.4538, 0.0435, -0.2881, -0.1110, -0.2520, 0.3151, -0.1009, -0.3526, -0.4961, 0.4568, -0.1404, -0.1098, 0.0538, -0.2932, 0.0834, 0.5431, 0.1697, -0.4629, -2.1652, 0.1325])" CHEMBL354541 LOMITAPIDE O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1 "tensor([-0.0141, -0.1192, -0.0959, -0.1052, 0.0343, 0.1085, -0.0177, -0.0122, 0.0093, -0.0671, -0.0668, -0.0519, 0.0319, 0.0812, 0.0604, 0.0507, 0.2377, -0.0828, 0.0400, 0.0539, -0.0332, 0.0262, -0.0209, -0.0405, -0.0173, -0.0042, -0.0167, -0.0472, 0.0111, 0.0459, 0.0872, -0.0141])" CHEMBL3545432 IXAZOMIB CITRATE CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)C(CC(=O)O)(CC(=O)O)O1 "tensor([-0.2584, 0.0491, -0.0309, 0.2610, -0.0473, -0.0465, -0.2269, 0.3710, 0.1301, -0.0319, -0.4307, 0.0368, 0.4983, 0.1493, -0.2252, -0.0374, -0.3299, 0.0986, -0.2450, -0.1480, -0.2182, 0.3931, -0.0978, 0.0319, 0.1697, -0.1891, -0.1802, 0.5661, 0.1390, -0.0494, -2.1002, 0.1311])" CHEMBL3545985 BENZPHETAMINE C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1 "tensor([-0.1686, 0.3107, 1.1579, 0.6256, -0.0636, -0.1589, 0.2290, 0.3990, 0.3980, 0.3417, -0.5782, -0.0439, 1.0304, 0.4312, -0.3202, -0.0207, -0.5177, 0.5620, -0.0948, -0.4101, 0.2490, 1.2433, -0.5862, -0.1577, -0.2596, -0.7036, -0.3498, 0.1337, 0.6750, 0.4078, -4.1016, 0.1788])" CHEMBL3559671 POLYVINYL ALCOHOL C=CO "tensor([ -1.2634, 0.4213, 0.5118, 1.9843, -0.4573, -0.1650, -0.9950, 1.7070, 1.5956, -0.4990, -1.8520, 0.6439, 3.1751, 1.1570, -1.7717, -0.9267, -1.9290, 2.3636, -0.7660, -1.4668, -2.0884, 3.4246, -0.7941, 0.1917, 1.1744, -3.2330, -2.2149, 2.8839, 1.4626, -1.0296, -15.4277, 0.4519])" CHEMBL3559672 RAUWOLFIA SERPENTINA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL359744 DOXORUBICIN HYDROCHLORIDE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl "tensor([-0.0556, 0.1574, -0.1334, 0.1974, 0.2121, 0.0684, -0.0870, 0.3207, 0.1280, 0.1891, -0.3045, -0.1167, 0.3852, 0.0458, -0.1637, -0.0770, -0.2948, 0.2185, 0.0243, -0.2019, -0.0893, 0.5470, 0.0037, -0.0045, -0.0174, -0.3056, -0.0596, 0.2754, 0.0697, -0.3635, -1.7363, 0.0807])" CHEMBL36 PYRIMETHAMINE CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 "tensor([-0.0242, 0.1515, 0.5895, 0.4068, -0.1654, -0.0920, -0.0593, 0.4052, 0.1554, 0.3902, -0.8672, 0.1079, 0.9320, 0.2999, -0.2988, 0.1882, -0.3534, 0.3722, -0.1475, -0.2584, 0.0347, 1.1491, -0.1632, 0.1609, -0.0143, -0.7959, -0.4330, 0.6000, 0.4238, 0.3987, -4.6442, 0.3900])" CHEMBL360055 GALLAMINE CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC "tensor([-0.0039, 0.0752, 0.0080, 0.5410, 0.1112, -0.1365, -0.2092, 0.0685, -0.1268, 0.4139, 0.1620, -0.0358, 0.5651, -0.0519, -0.1930, -0.0269, -0.1592, 0.1989, 0.2057, -0.4090, -0.1341, 0.3233, -0.1588, 0.1540, -0.0446, -0.2998, -0.0356, 0.4723, -0.1409, -0.2943, -2.1313, 0.0532])" CHEMBL360328 LORCASERIN C[C@H]1CNCCc2ccc(Cl)cc21 "tensor([-5.2317e-01, 2.6302e-01, 9.6590e-01, 6.8128e-01, 1.1156e-03, -2.9308e-01, -1.3020e-01, 6.3610e-01, 2.9596e-01, 1.6170e-01, -7.1286e-01, -6.5378e-02, 1.2841e+00, 2.8261e-01, -5.2299e-01, -4.2382e-02, -6.9978e-01, 6.1143e-01, -4.7003e-01, -1.0000e+00, -7.2720e-02, 1.3685e+00, -3.0492e-01, -1.8353e-01, 7.4785e-02, -8.9251e-01, -5.9067e-01, 6.5629e-01, 6.2728e-01, 1.4291e-01, -5.7802e+00, 4.3213e-01])" CHEMBL361497 ARTESUNATE C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 "tensor([-0.0155, 0.0666, -0.0158, 0.3728, 0.1161, -0.1069, 0.0259, 0.0932, 0.0249, 0.1711, -0.3592, -0.2327, 0.5621, 0.2315, -0.2820, 0.0617, -0.3045, 0.4431, -0.2648, -0.3369, -0.4328, 0.6279, 0.1177, -0.0331, -0.1918, -0.3280, -0.2560, 0.6082, 0.2581, -0.2256, -2.5596, 0.2734])" CHEMBL361506 PENTAMIDINE ISETHIONATE N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO "tensor([-0.0259, -0.1902, 0.0063, 0.1598, 0.0657, -0.0325, 0.0295, 0.1330, -0.0130, 0.0058, 0.0451, -0.0213, 0.0261, -0.1122, -0.1629, 0.0587, -0.1201, 0.1209, 0.0800, -0.1128, -0.0817, -0.0248, -0.0552, 0.0090, 0.0064, 0.2061, 0.0275, 0.0591, -0.0953, -0.2777, -0.2559, 0.0234])" CHEMBL363295 TERODILINE CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C "tensor([-0.0795, 0.2122, 0.4068, 0.1889, -0.2429, -0.0716, -0.0950, 0.4619, 0.4373, 0.0315, -0.5112, 0.0341, 0.8139, 0.3474, -0.2814, 0.0593, -0.3985, 0.1787, -0.2429, -0.2545, -0.1548, 0.8722, -0.2992, 0.0231, 0.0958, -0.6655, -0.4587, 0.3785, 0.4758, 0.1221, -3.5807, 0.1478])" CHEMBL364713 NOSCAPINE COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C "tensor([-0.1718, 0.0327, 0.0859, 0.3105, 0.2833, -0.0052, 0.0049, 0.2787, 0.0745, 0.2074, -0.4403, -0.0946, 0.5192, 0.1748, -0.3133, -0.1980, -0.3954, 0.2908, -0.0432, -0.2366, -0.1069, 0.6395, -0.0845, 0.0309, 0.0683, -0.4038, -0.1203, 0.4291, 0.2385, -0.3153, -2.3688, 0.1000])" CHEMBL36506 NOVOBIOCIN CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C "tensor([-0.1170, 0.0184, -0.0241, 0.1128, 0.1710, -0.0334, -0.0418, 0.1671, -0.0151, -0.0401, -0.4682, 0.1026, 0.3850, 0.1909, -0.2770, -0.0394, -0.3099, 0.0924, -0.0222, -0.1363, -0.2029, 0.3967, -0.1680, -0.0261, 0.0703, -0.1771, -0.0026, 0.3312, 0.1013, -0.2746, -1.5383, -0.1019])" CHEMBL365795 TIAPROFENIC ACID CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1 "tensor([-0.2472, -0.0947, 0.2387, 0.3862, -0.2165, -0.1282, -0.2361, 0.5843, 0.1803, -0.0382, -0.7734, 0.0509, 1.0770, 0.2976, -0.5532, -0.0509, -0.4004, 0.3289, -0.1292, -0.2635, -0.2083, 0.9957, -0.2774, 0.1067, 0.0651, -0.6919, -0.3299, 0.6340, 0.5375, 0.0956, -4.1384, 0.2709])" CHEMBL36715 PIRACETAM NC(=O)CN1CCCC1=O "tensor([-0.4342, 0.2270, -0.1054, 0.7923, 0.3577, 0.0564, -0.5245, 0.3060, 0.7455, -0.3418, 0.0513, -0.1078, 0.4197, 0.0224, -0.5994, -0.1291, -0.6794, 0.4997, -0.0672, -0.4298, -0.3486, 0.7733, -0.2473, 0.1372, 0.1780, -0.1359, -0.1437, 0.4352, -0.0663, -0.0558, -4.4788, 0.3841])" CHEMBL370143 PAROMOMYCIN NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O "tensor([-0.1320, 0.0548, -0.1024, 0.2592, 0.1971, 0.0128, -0.0518, -0.0136, -0.1046, -0.0347, 0.1167, 0.2310, 0.0811, -0.0789, -0.2342, 0.0799, -0.1508, -0.1297, 0.0582, -0.0950, -0.1875, 0.0932, -0.0637, -0.2270, -0.0630, -0.4397, -0.0098, 0.0218, 0.1488, -0.1939, -0.8488, -0.1157])" CHEMBL3707183 QUINIDINE SULFATE C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.O.O.O=S(=O)(O)O "tensor([-0.1001, 0.1200, -0.0893, 0.2136, 0.0569, -0.1720, -0.1195, 0.2064, -0.0131, 0.0052, -0.1319, 0.3556, 0.0521, 0.0319, -0.2337, -0.1230, -0.2344, 0.1181, -0.0159, -0.2249, -0.2567, 0.1622, -0.0324, 0.0135, 0.2308, -0.0696, -0.1201, 0.0803, 0.0527, 0.0615, -0.6499, -0.1682])" CHEMBL3707208 FERROUS GLYCINE SULFATE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL3707210 ALUMINIUM OXIDE [Al+3].[Al+3].[O-2].[O-2].[O-2] "tensor([ 6.6166e-01, 4.4512e+00, -9.0468e+00, -1.4963e+00, -3.0948e+00, -1.4947e+00, -8.7950e-01, 6.9004e-03, -9.1773e+00, 8.2360e+00, -5.3157e+00, 1.1918e+01, -2.5316e+00, 5.9554e-01, -1.4222e-02, 3.8390e+00, -1.1238e+01, -8.3410e+00, -4.9529e-01, 2.9589e+00, 3.5528e+00, -2.2507e+00, 7.4109e+00, 1.0922e+00, 6.4435e+00, 6.4632e+00, 4.0856e-01, 1.4484e+00, 2.8567e+00, 3.0809e+00, -3.5712e+00, 5.5113e-01])" CHEMBL3707226 DEFIBROTIDE SODIUM CC(C)C1=C(C=C(C(=C1)C2=NNC(=O)N2C3=CC4=C(C=C3)N(C=C4)C)O)OP(=O)(O)O "tensor([-1.5865e-03, 2.1007e-02, 5.4476e-02, 1.6955e-01, 5.1953e-02, -4.9146e-02, -1.6601e-01, 2.0839e-01, 1.7233e-01, 1.6979e-01, -5.0100e-01, -8.6801e-02, 5.6276e-01, 2.3936e-01, -1.0508e-01, 2.1472e-02, -2.6104e-01, 3.3007e-01, -1.2412e-01, -2.5186e-01, -8.0109e-02, 6.2103e-01, -9.3930e-02, -4.1858e-02, 2.5902e-02, -4.0154e-01, -1.9575e-01, 4.8944e-01, 2.0964e-01, 1.6648e-01, -2.3359e+00, 2.2842e-01])" CHEMBL3707227 ATEZOLIZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL3707230 MERCURY, AMMONIATED [NH2-].[Cl-].[Hg+2] "tensor([ -0.4094, 2.3186, 0.8057, 0.7201, 1.9113, 1.3130, -4.1500, 0.8052, 0.3501, -1.0060, -1.2152, 0.3884, 1.4243, 1.8334, 0.5645, 1.8481, 2.8879, 3.0641, 1.8019, -2.8499, 1.1077, 1.6126, 1.0605, -1.1087, -1.2628, -1.2759, 0.9565, -0.6135, -0.6002, 0.9310, -10.5757, 1.1401])" CHEMBL3707232 FERROUS SUCCINATE C(CC(=O)[O-])C(=O)[O-].[Fe+2] "tensor([-4.8276e-01, -1.5974e-01, 3.0668e-01, 1.0635e+00, -4.2889e-01, -1.2569e-01, -4.1203e-01, 3.8160e-01, 5.4936e-01, -6.6426e-01, -9.9371e-01, 1.2632e-01, 1.0575e+00, 4.2310e-01, -4.1349e-01, -5.2921e-01, -5.3911e-01, 6.3065e-01, 1.4351e-01, -5.4296e-01, -8.7559e-01, 8.5039e-01, -3.3598e-01, 6.2724e-04, 4.4637e-01, -1.6404e+00, -1.0890e+00, 1.2109e+00, 5.7041e-01, -4.0491e-01, -6.8869e+00, 3.7809e-02])" CHEMBL3707243 GLYCOPYRRONIUM TOSYLATE C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.Cc1ccc(S(=O)(=O)[O-])cc1.O "tensor([-0.1471, 0.0123, -0.1067, 0.1960, 0.1717, 0.0640, -0.2709, 0.2394, 0.0589, 0.1962, -0.3152, -0.0528, 0.3160, 0.1433, -0.2252, -0.0965, -0.2099, 0.1428, -0.1257, -0.2423, -0.1943, 0.3392, -0.2265, 0.0502, 0.0180, -0.0934, -0.0621, 0.1887, 0.0864, -0.0624, -2.2378, 0.0613])" CHEMBL3707248 VALBENAZINE TOSYLATE COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1 "tensor([-0.1085, 0.2024, 0.2831, 0.1506, 0.2270, 0.0848, 0.0533, 0.0822, 0.0256, 0.2898, -0.1872, -0.0371, 0.1518, 0.1599, -0.1450, -0.1137, -0.2278, 0.1727, -0.0990, -0.2846, -0.0524, 0.2802, -0.2085, -0.0406, 0.0686, -0.0844, -0.0102, 0.0052, 0.0938, -0.0721, -1.4180, 0.0928])" CHEMBL3707266 RIBOCICLIB SUCCINATE CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1.O=C(O)CCC(=O)O "tensor([-0.0375, 0.0750, 0.1802, 0.1724, 0.1589, -0.0756, -0.1283, 0.2344, 0.1272, 0.1476, -0.3208, -0.0457, 0.3203, 0.1469, -0.1401, -0.0596, -0.2757, 0.2040, -0.0969, -0.3750, -0.3012, 0.2667, -0.2011, 0.0820, 0.0512, -0.1529, -0.1853, 0.3141, 0.0340, -0.0630, -1.8080, 0.0295])" CHEMBL3707267 FLUCICLOVINE F18 C[C@]1([18F])C[C@@](N)(C(=O)O)C1 "tensor([-0.6045, 0.3234, 0.2776, 0.9219, 0.1089, -0.1304, -1.0161, 0.8852, 0.5638, 0.5641, -0.8594, -0.4983, 1.4982, 0.4132, -1.0085, -0.0809, -1.3146, 0.6087, -0.5112, -1.1478, -0.6862, 1.2881, -0.3844, -0.1922, -0.0704, -0.3299, -0.5001, 1.2819, 0.7997, -0.4461, -7.5277, 0.7262])" CHEMBL3707268 FLUCICLOVINE C[C@]1(F)C[C@@](N)(C(=O)O)C1 "tensor([-0.6045, 0.3234, 0.2776, 0.9219, 0.1089, -0.1304, -1.0161, 0.8852, 0.5638, 0.5641, -0.8594, -0.4983, 1.4982, 0.4132, -1.0085, -0.0809, -1.3146, 0.6087, -0.5112, -1.1478, -0.6862, 1.2881, -0.3844, -0.1922, -0.0704, -0.3299, -0.5001, 1.2819, 0.7997, -0.4461, -7.5277, 0.7262])" CHEMBL3707281 MAGNESIUM LACTATE CC(O)C(=O)[O-].CC(O)C(=O)[O-].[Mg+2] "tensor([-0.0595, -0.0392, -0.0424, 0.7111, -0.4945, -0.1566, -0.7105, 0.7906, 0.3456, 0.2548, -0.5301, 0.1024, 1.2748, 0.4545, -0.6640, -0.0489, -0.5125, 0.8655, -0.0749, -0.5919, -0.3099, 1.1584, -0.4520, 0.0642, -0.0072, -0.7657, -0.1797, 1.1435, 0.8263, -0.1237, -5.7563, 0.4656])" CHEMBL3707282 MAGNESIUM OROTATE O=C([O-])c1cc(=O)[nH]c(=O)[nH]1.O=C([O-])c1cc(=O)[nH]c(=O)[nH]1.[Mg+2] "tensor([-0.0069, -0.0799, -0.0327, -0.0298, 0.0510, -0.1559, -0.1983, 0.0983, 0.0823, 0.0368, -0.2619, -0.0120, -0.1396, 0.0876, -0.2111, 0.0692, -0.2073, -0.0193, 0.0268, 0.1023, 0.0893, 0.0720, -0.1247, 0.0595, 0.1295, 0.6101, 0.2217, -0.0160, -0.0216, -0.0469, 0.0778, -0.0840])" CHEMBL3707306 STRONTIUM RANELATE N#Cc1c(N(CC(=O)[O-])CC(=O)[O-])sc(C(=O)[O-])c1CC(=O)[O-].[Sr+2].[Sr+2] "tensor([-0.0258, -0.1175, -0.1863, 0.0941, -0.0831, 0.1067, 0.0040, 0.0565, 0.0701, 0.0481, -0.0436, -0.1480, -0.0355, 0.0103, -0.1746, -0.2150, 0.0864, -0.1063, 0.0349, 0.0524, 0.1072, -0.2089, 0.1449, -0.0062, -0.0651, 0.1118, 0.0584, -0.0877, 0.0481, -0.0247, 0.0926, -0.0228])" CHEMBL3707314 METHOXY POLYETHYLENE GLYCOL-EPOETIN BETA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL3707320 ALECTINIB HYDROCHLORIDE CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.Cl "tensor([-0.1962, 0.0476, 0.1467, 0.3653, -0.0485, -0.0289, -0.0030, 0.2383, -0.0307, 0.1334, -0.3123, 0.0710, 0.4234, 0.0653, -0.2461, 0.0713, -0.2183, 0.2004, -0.0545, -0.2131, 0.0472, 0.4923, -0.0456, 0.1233, 0.0968, -0.3315, -0.1867, 0.3310, 0.1805, 0.1885, -2.0199, 0.1848])" CHEMBL3707326 BUROSUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL3707328 GALCANEZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL3707330 ROLAPITANT HYDROCHLORIDE C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.O "tensor([-0.0294, 0.0665, -0.0771, 0.3360, 0.0395, -0.0258, -0.2750, 0.3624, 0.1829, 0.1383, -0.4815, 0.0513, 0.4556, 0.0959, -0.1989, 0.0143, -0.3227, 0.2825, -0.0509, -0.2375, -0.1861, 0.2272, -0.2583, -0.0522, -0.0810, -0.0866, -0.0668, 0.3807, 0.2043, -0.0910, -1.8923, 0.2814])" CHEMBL3707331 ROLAPITANT C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 "tensor([-0.2219, 0.0569, 0.1154, 0.3474, -0.0033, 0.0071, -0.1334, 0.3063, 0.0625, 0.0423, -0.4320, -0.0593, 0.5476, 0.0484, -0.3056, 0.0466, -0.3859, 0.2239, -0.0993, -0.2401, -0.1348, 0.3870, -0.1063, -0.0968, -0.0768, -0.1903, -0.1227, 0.3178, 0.2393, -0.0516, -1.9842, 0.2665])" CHEMBL3707333 SODIUM PERBORATE O[B-]1(O)OO[B-](O)(O)OO1.[Na+].[Na+] "tensor([ 0.4589, 0.3711, -0.0804, 0.0681, 0.0087, -0.3818, -0.8922, 0.2485, 0.5013, -0.3471, -0.2723, 0.3449, 0.4500, 0.3455, -0.3294, -0.3497, 0.2563, 1.1588, -0.8329, -0.9173, 0.0546, 0.1376, 0.2256, -0.2260, -0.1765, -0.1809, -0.1948, 0.7026, -0.2351, 0.3750, -2.2111, 0.5459])" CHEMBL3707334 PERBORIC ACID O[B-]1(O)OO[B-](O)(O)OO1 "tensor([ 5.4112e-01, 5.5297e-01, -1.4511e-01, 9.4633e-02, -3.5271e-03, -3.9668e-01, -8.8882e-01, 3.4306e-01, 6.1277e-01, -3.7045e-01, -3.1522e-01, 4.4287e-01, 5.2546e-01, 5.5090e-01, -3.4350e-01, -3.8874e-01, 3.0661e-01, 1.5307e+00, -1.0650e+00, -1.0385e+00, -1.1265e-06, 1.9332e-01, 2.4887e-01, -2.3239e-01, -1.9679e-01, -1.1546e-01, -2.9969e-01, 9.8896e-01, -3.5634e-01, 5.3838e-01, -2.6944e+00, 6.8211e-01])" CHEMBL3707348 ACALABRUTINIB CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12 "tensor([-0.1339, -0.1319, 0.0081, 0.0992, 0.0843, 0.0037, -0.1557, 0.3832, 0.0370, 0.0543, -0.4904, -0.0594, 0.5369, 0.1632, -0.2871, -0.0162, -0.1949, 0.1644, 0.0037, -0.1516, -0.2177, 0.3799, -0.2117, 0.0735, 0.0330, -0.2843, -0.1704, 0.4405, 0.2716, -0.1885, -2.0299, 0.1444])" CHEMBL3707352 POLICOSANOL CCCO "tensor([-6.7983e-01, 3.9711e-01, 3.5950e-01, 2.0696e+00, -1.1644e+00, -5.8826e-01, -1.7821e+00, 2.1053e+00, 5.8317e-01, 1.0890e+00, -2.0453e+00, 2.1370e-01, 3.7942e+00, 1.0869e+00, -1.9140e+00, 4.3635e-01, -1.3769e+00, 1.2703e+00, -8.0079e-01, -1.7774e+00, -7.2199e-01, 3.6258e+00, 7.9712e-03, 9.3951e-01, 2.4188e-01, -2.4071e+00, -1.6687e+00, 3.8192e+00, 1.0382e+00, -6.2306e-01, -2.0346e+01, 1.2297e+00])" CHEMBL3707372 VOXILAPREVIR CC[C@H]1[C@@H](C(=O)N[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2C(C)C)N2C[C@@H]1Oc1nc3cc(OC)ccc3nc1C(F)(F)CCCC[C@@H]1C[C@H]1OC(=O)N[C@@H](C(C)(C)C)C2=O "tensor([-1.0148e-02, 1.4642e-01, 5.2068e-02, 4.9859e-02, -2.8746e-02, -1.0743e-01, -9.9222e-02, 2.1468e-01, -5.6475e-02, 2.0131e-01, -2.4330e-01, -1.1034e-03, 1.9773e-01, 3.9389e-02, -1.7888e-01, 8.3779e-02, -7.8773e-02, 1.1143e-01, -3.1514e-02, -2.2238e-01, -2.8781e-01, 1.8119e-01, -4.3846e-02, 1.8802e-01, 3.9435e-02, -9.9888e-02, -1.8189e-02, 3.1251e-01, 2.8257e-02, -2.8588e-02, -1.1866e+00, 7.3458e-02])" CHEMBL3707377 SEGESTERONE ACETATE C=C1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O "tensor([-0.2059, 0.1512, -0.0122, 0.3057, -0.0220, -0.0069, -0.0634, 0.1631, 0.1062, -0.0670, -0.2937, -0.0718, 0.2651, 0.1796, -0.0997, -0.1188, -0.1964, 0.1313, -0.2393, -0.1829, -0.4290, 0.2743, -0.0916, 0.1557, 0.1390, -0.3358, -0.4213, 0.3212, 0.1209, -0.0748, -1.5676, 0.0548])" CHEMBL3707382 VESTRONIDASE ALFA 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL370805 COCAINE COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C "tensor([-0.0932, 0.2418, -0.0468, 0.3142, -0.0406, -0.0098, -0.4367, 0.4028, 0.1434, -0.0341, -0.5198, -0.3276, 0.5913, 0.3171, -0.3286, -0.0650, -0.3974, 0.3295, -0.0052, -0.3011, -0.3175, 1.0116, -0.4188, 0.1414, 0.0698, -0.4371, -0.2556, 0.4745, 0.1270, -0.2011, -3.3346, 0.1598])" CHEMBL372795 STREPTOMYCIN CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](N=C(N)N)[C@H](O)[C@@H](N=C(N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O "tensor([-0.0102, -0.0704, -0.0274, 0.2566, 0.2584, -0.1968, -0.1169, -0.0107, -0.1617, 0.2104, -0.1881, -0.0836, 0.3087, 0.0326, -0.2244, 0.0875, -0.3623, -0.0313, -0.0221, -0.1968, -0.4227, 0.3889, 0.0251, 0.0436, -0.0324, -0.3619, -0.3305, 0.3633, 0.3520, -0.2606, -1.7089, 0.0111])" CHEMBL373742 VASOPRESSIN N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O "tensor([ 0.0529, -0.1273, 0.2085, 0.1661, 0.0008, -0.0702, 0.2185, 0.0221, 0.0457, -0.0083, 0.0272, -0.0111, -0.0763, 0.1361, -0.0950, -0.0566, 0.0535, 0.0133, 0.1219, -0.1986, 0.0018, 0.0815, 0.0412, -0.0468, -0.0092, 0.0599, -0.0184, -0.0380, 0.1830, 0.1890, -0.0462, -0.0646])" CHEMBL37390 PROXYPHYLLINE CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C "tensor([-0.1718, 0.2353, 0.1486, 0.5303, -0.0397, -0.3783, -0.6490, 0.6702, 0.2969, 0.1447, -0.4365, -0.0754, 0.8470, 0.3322, -0.5972, 0.1072, -0.5114, 0.4230, -0.1781, -0.6890, -0.3705, 0.8678, -0.0740, 0.1468, 0.2510, -0.2791, -0.4729, 0.9580, 0.4107, -0.1906, -4.4131, 0.0555])" CHEMBL374478 RIFAMPIN CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C "tensor([ 0.0497, 0.0764, -0.1448, 0.1605, 0.2386, -0.0669, 0.0076, 0.1115, 0.0714, 0.0727, -0.2114, -0.0833, 0.2407, 0.1491, -0.1517, 0.0599, -0.2107, 0.1606, 0.0414, -0.1285, -0.0875, 0.2894, 0.0115, 0.0149, -0.0150, -0.1815, -0.1148, 0.2021, 0.0165, -0.2211, -1.0621, -0.0500])" CHEMBL374731 TELBIVUDINE Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O "tensor([-0.0346, 0.3024, 0.0479, 0.5761, 0.0586, -0.2599, -0.6336, 0.5295, 0.2731, 0.1565, -0.4632, -0.0871, 0.7675, 0.2517, -0.4741, 0.0346, -0.5483, 0.2783, -0.1229, -0.6352, -0.4139, 0.9420, -0.2215, -0.0100, 0.1849, -0.4339, -0.5352, 0.8271, 0.4690, -0.2654, -4.3680, 0.3285])" CHEMBL374975 FUSIDIC ACID CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O "tensor([-0.2856, 0.0226, 0.0295, 0.3594, 0.0367, -0.2104, -0.2173, 0.0979, 0.3141, -0.1796, -0.0977, 0.1642, 0.3866, 0.1994, -0.5743, 0.2096, -0.3164, 0.0464, -0.0331, -0.4489, 0.1037, 0.3300, -0.1212, -0.1412, 0.0111, -0.0976, -0.0710, 0.2575, 0.1974, -0.1937, -1.7634, 0.1728])" CHEMBL376140 TIGECYCLINE CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O "tensor([-0.1992, 0.1226, 0.0231, 0.1591, 0.1922, -0.0451, -0.1699, 0.3774, 0.0392, 0.0896, -0.4095, 0.0260, 0.2666, 0.0168, -0.2714, -0.0175, -0.2613, 0.1888, -0.0447, -0.2698, -0.2639, 0.3881, -0.1330, 0.1269, 0.1863, -0.0683, -0.0136, 0.3193, 0.1311, -0.2687, -1.6684, -0.0144])" CHEMBL376359 ALOGLIPTIN Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O "tensor([-0.2652, 0.2249, 0.3828, 0.4329, -0.1431, -0.1956, -0.1074, 0.4707, 0.3770, 0.0245, -0.3863, -0.0585, 0.5362, 0.1761, -0.3712, 0.0116, -0.4356, 0.2658, -0.2685, -0.3857, -0.0190, 0.6102, -0.4011, 0.1231, 0.0236, -0.3541, -0.3010, 0.3931, 0.3752, -0.0146, -2.9373, 0.1521])" CHEMBL376488 BEDAQUILINE COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 "tensor([ 1.1421e-01, -2.5961e-02, 2.1144e-01, 1.2819e-02, 1.4208e-02, 1.0224e-01, 7.6178e-02, 1.9022e-01, 6.7966e-02, -1.0693e-01, -4.0731e-01, -2.1425e-06, 5.4985e-01, 1.1353e-01, -1.2539e-01, -4.8673e-02, -2.3087e-01, 8.7704e-02, -1.8401e-01, 8.3026e-02, -3.4194e-01, 6.5696e-01, -1.6764e-01, -6.3136e-02, -1.5875e-01, -4.7113e-01, -8.8743e-02, 2.9672e-01, 2.7730e-01, -2.1283e-01, -1.8919e+00, 4.8618e-02])" CHEMBL376897 METHSCOPOLAMINE C[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21 "tensor([-3.3341e-01, 2.7920e-01, 1.9187e-01, 3.4696e-01, 1.8547e-01, -1.0600e-01, -2.8895e-01, 4.7088e-01, 7.3289e-02, 2.1278e-01, -4.9458e-01, -5.3550e-02, 5.5521e-01, 6.1113e-02, -2.5320e-01, -1.6652e-01, -3.7835e-01, 1.2480e-01, -1.8427e-01, -4.3044e-01, -3.6530e-01, 8.3361e-01, -2.4439e-01, 4.6645e-02, 1.8499e-01, -5.6995e-01, -2.7776e-01, 2.1415e-01, 2.6095e-01, -2.8605e-02, -3.2386e+00, 2.8832e-03])" CHEMBL37744 ZIMELDINE CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1 "tensor([-3.2086e-01, -2.1042e-01, -1.3043e-01, 1.4093e-01, 7.1825e-02, 6.7590e-02, -3.2010e-01, 5.7324e-01, 7.2453e-02, -1.0019e-01, -6.4925e-01, 1.8785e-03, 8.6894e-01, 2.7529e-01, -4.4325e-01, -2.3542e-01, -3.5948e-01, 4.4268e-01, -1.5839e-01, -3.5634e-01, -4.3481e-01, 9.9612e-01, -4.3990e-01, 2.0221e-02, 9.0952e-02, -6.4356e-01, -1.6725e-01, 5.2449e-01, 4.1282e-01, 3.8826e-02, -3.9374e+00, 1.9570e-01])" CHEMBL378544 VINBLASTINE SULFATE CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O "tensor([-0.0075, 0.1262, 0.0793, 0.1743, -0.0558, -0.0167, -0.0388, 0.1816, 0.0208, 0.1380, -0.0534, 0.0737, 0.2658, -0.0280, -0.1171, 0.0898, -0.2178, -0.0354, -0.0504, -0.1434, -0.0587, 0.2582, -0.0498, 0.1122, 0.0901, -0.1532, -0.1653, 0.1600, 0.1229, 0.0209, -1.0878, 0.0929])" CHEMBL379845 METHYL NICOTINATE COC(=O)c1cccnc1 "tensor([-0.4645, 0.0806, 0.0214, 0.4396, 0.0774, -0.0445, -0.8394, 0.9483, 0.4464, -0.0110, -1.0785, -0.3291, 1.5456, 0.6373, -0.7122, -0.3414, -0.9197, 0.6305, -0.3525, -0.6844, -0.7978, 1.7913, -0.7240, 0.2224, 0.1505, -0.9308, -0.6355, 1.0222, 0.6125, -0.3019, -7.6381, 0.1847])" CHEMBL38 TRETINOIN CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1 "tensor([-0.1629, -0.0051, -0.0552, 0.5976, 0.2004, -0.1154, -0.5074, 0.5144, 0.3041, 0.3393, -0.9144, 0.1664, 0.6207, 0.1751, -0.2996, -0.0669, -0.4027, 0.3764, -0.0707, -0.3093, -0.3566, 0.5119, -0.4689, 0.0336, 0.1736, -0.3088, -0.1889, 0.6902, 0.2308, 0.0203, -3.3619, 0.2318])" CHEMBL3813873 PEXIDARTINIB FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 "tensor([ 0.0114, -0.0348, 0.4068, -0.3325, -0.0039, 0.0633, 0.2497, 0.0752, -0.3169, 0.1680, -0.2918, 0.1733, 0.1936, -0.1845, 0.0658, -0.0264, -0.1278, 0.0771, -0.0403, 0.1490, 0.0664, 0.1509, 0.0478, -0.2114, 0.1155, -0.0859, -0.0285, -0.2622, 0.0104, 0.1039, 0.1029, 0.1819])" CHEMBL382301 ATOSIBAN CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1 "tensor([-0.0051, 0.0542, 0.0183, 0.1549, -0.0725, -0.0622, -0.0695, 0.2350, -0.0071, 0.0667, -0.1085, -0.0235, 0.1792, -0.0082, -0.1882, 0.0714, -0.1350, 0.0674, 0.0095, -0.1419, -0.1742, 0.1442, -0.0244, 0.0756, 0.0256, -0.0741, -0.0644, 0.3247, -0.0426, -0.1536, -0.9906, 0.0747])" CHEMBL3833301 BARBEXACLONE CCC1(c2ccccc2)C(=O)NC(=O)NC1=O.CNC(C)CC1CCCCC1 "tensor([-0.1689, 0.0364, -0.0278, 0.1029, -0.1394, 0.0365, -0.2695, 0.3899, 0.1753, 0.0892, -0.3081, 0.0456, 0.4177, 0.2124, -0.3566, 0.0945, -0.1357, 0.2341, -0.1480, -0.3799, -0.2003, 0.3423, -0.0123, 0.1282, 0.1065, -0.2548, -0.3090, 0.4467, 0.2336, -0.0676, -2.7989, 0.0845])" CHEMBL3833303 FERROUS GLUCONATE C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Fe+2] "tensor([-0.0078, 0.0248, -0.0751, 0.1828, 0.0349, -0.2476, -0.0889, 0.2702, 0.1740, -0.0887, -0.1226, 0.4090, 0.1595, 0.1789, -0.3813, -0.3242, -0.2924, 0.3614, -0.1374, -0.4078, -0.4045, 0.3855, -0.0794, 0.0156, 0.3633, -0.4741, -0.2443, 0.3486, 0.3655, 0.0028, -2.1911, -0.0569])" CHEMBL3833305 POTASSIUM PERMANGANATE [O-][Mn](=O)(=O)=O.[K+] "tensor([-0.1885, -0.2802, -0.0382, 0.1071, 0.0636, 0.1281, -0.2856, -0.0175, 0.1121, -0.2398, 0.0542, -0.1848, 0.0838, -0.1435, -0.1206, 0.1473, 0.1275, -0.2301, 0.0654, 0.2108, -0.1035, 0.3405, -0.1739, -0.2003, -0.0788, 0.9413, 0.2390, -0.6019, -0.0197, -0.0707, 0.0887, -0.0649])" CHEMBL3833311 DEXTROMORAMIDE TARTRATE C[C@@H](CC(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1)N1CCOCC1.O=C(O)C(O)C(O)C(=O)O "tensor([-0.0606, -0.0028, -0.1094, 0.2371, 0.0216, -0.0286, -0.2302, 0.2596, 0.0541, 0.0657, -0.2558, -0.0482, 0.4336, 0.2563, -0.2022, -0.0333, -0.1629, 0.2835, 0.0390, -0.2613, -0.1799, 0.4085, -0.2230, -0.0145, -0.0040, -0.1790, -0.1176, 0.3508, 0.1852, -0.0264, -1.8100, 0.0804])" CHEMBL3833312 METHENAMINE MANDELATE C1N2CN3CN1CN(C2)C3.O=C(O)C(O)c1ccccc1 "tensor([-0.0174, 0.1462, 0.2002, 0.6608, 0.0032, -0.0710, -0.1736, 0.1636, 0.1558, -0.0091, 0.1104, 0.1325, 0.5558, 0.1824, -0.1478, -0.1278, -0.4414, 0.3938, 0.2957, -0.2268, -0.2381, 0.6712, -0.3557, 0.1322, 0.4075, -0.5097, -0.4194, 0.4175, -0.0297, -0.0708, -2.4692, -0.0393])" CHEMBL3833314 ALUMINUM CHLORIDE Cl[Al](Cl)Cl.O.O.O.O.O.O "tensor([ 0.1360, 0.0332, -0.2182, -0.4352, -0.6571, -0.0348, -0.3862, 0.2064, -0.4868, 1.1343, -0.3851, -0.0232, 0.0556, -0.1827, 0.2222, 0.4992, -0.2079, 0.2557, 0.4205, 0.0781, -0.0855, -0.0376, 0.3624, -0.3687, 0.2500, 0.8127, -0.2582, -0.4225, -0.1122, -0.0216, -0.2358, -0.2712])" CHEMBL3833317 FERRIC PYROPHOSPHATE CITRATE [H+].[H+].[H+].[H+].[H+].[H+].[H+].[H+].[H+].C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[O-]P(=O)([O-])OP(=O)([O-])[O-].[O-]P(=O)([O-])OP(=O)([O-])[O-].[O-]P(=O)([O-])OP(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3] "tensor([-0.0801, -0.2348, -0.0170, 0.0794, 0.1446, 0.0985, -0.0186, -0.0761, 0.0532, 0.1498, -0.1132, -0.1212, 0.0620, 0.2253, -0.1902, -0.2107, 0.1594, -0.0568, -0.0477, 0.0408, 0.2978, -0.3019, 0.3653, 0.1451, -0.0412, 0.0832, 0.1735, 0.0613, -0.0883, -0.0554, 0.0573, -0.0549])" CHEMBL3833319 REVEFENACIN CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1 "tensor([-0.0504, 0.0205, -0.0698, 0.0967, 0.0096, 0.0165, -0.0883, 0.2135, 0.0793, -0.0018, -0.1494, 0.0189, 0.2932, 0.1293, -0.1539, -0.0713, -0.1753, 0.2154, -0.0522, -0.2075, -0.2772, 0.5170, -0.2171, 0.0118, 0.0598, -0.2768, -0.0527, 0.3023, 0.0746, -0.1730, -1.6061, 0.0115])" CHEMBL3833322 ALMASILATE O.O=[Si]([O-])[O-].O=[Si]([O-])[O-].O=[Si]([O-])[O-].O=[Si]([O-])[O-].[Al+3].[Al+3].[Mg+2] "tensor([ 1.3425, 1.2468, -1.2821, -0.6034, -0.6121, 0.0721, 0.5779, -0.5934, -0.5348, 0.9772, -0.5290, 1.6743, -1.2555, 0.3720, -0.1167, 0.6873, -1.6981, -1.5166, -0.1072, 0.5363, 0.1767, -1.2191, 0.6653, 1.1079, -0.1943, 1.9880, 1.1806, -0.1881, -0.2537, 0.5583, -4.0278, 1.5408])" CHEMBL3833327 INOSINE PRANOBEX CC(=O)Nc1ccc(C(=O)O)cc1.CC(=O)Nc1ccc(C(=O)O)cc1.CC(=O)Nc1ccc(C(=O)O)cc1.CC(O)CN(C)C.CC(O)CN(C)C.CC(O)CN(C)C.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O "tensor([ 5.7214e-02, 1.1576e-01, -1.0043e-01, 9.8284e-02, 1.6958e-01, 1.7575e-01, -3.0156e-01, 3.8232e-02, -8.3963e-02, 4.0011e-01, -2.4174e-02, 1.0370e-01, 4.3014e-02, 6.0074e-02, -2.4467e-01, 2.4404e-01, -6.6211e-02, 1.0192e-01, 1.6644e-01, -4.2730e-02, -3.7063e-02, 2.2343e-02, 7.6001e-02, 1.2098e-01, 4.3443e-02, 3.7681e-01, 5.0973e-02, 7.9285e-04, 1.6234e-03, 6.9865e-02, -1.1013e+00, -1.2193e-02])" CHEMBL3833329 ERENUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL3833332 ALUMINUM SULFATE O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3] "tensor([ 0.5596, 0.0930, -0.5766, 0.2684, 0.4797, 0.2149, 0.0524, -0.2805, 0.6427, 0.1567, -0.3745, 0.6618, 0.0846, 0.3665, -0.5057, 0.1330, -1.6418, -0.5532, -0.2058, -0.1083, -0.9770, 0.0473, -0.4461, 1.0391, -0.1783, 0.2327, 0.2899, 0.0161, 0.1534, 0.1371, -2.0440, 0.2454])" CHEMBL3833334 PAPAVERETUM CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.COc1ccc2c3c1OC1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314.Cl.Cl.Cl "tensor([-0.0781, 0.0901, 0.1198, -0.0136, 0.2038, 0.1748, -0.0092, 0.1013, -0.1428, 0.2550, -0.1838, -0.0207, 0.0348, 0.0944, -0.1706, -0.0671, -0.0054, 0.1207, -0.0092, -0.0607, -0.0337, 0.1855, -0.0346, 0.0390, 0.0027, 0.0022, 0.1950, -0.0154, 0.0243, 0.0222, -1.1627, 0.0691])" CHEMBL3833335 CHLORAL BETAINE C[N+](C)(C)CC(=O)[O-].OC(O)C(Cl)(Cl)Cl "tensor([-3.6543e-01, 1.0898e-01, -3.6817e-02, 7.6471e-01, 1.1965e-01, -1.2060e-01, -5.1279e-01, 6.0794e-01, 2.9849e-01, 1.1372e-01, -6.7213e-01, -1.4535e-01, 8.9335e-01, 3.6144e-01, -4.2332e-01, -2.6956e-01, -3.3477e-01, 5.4302e-01, -7.9309e-02, -6.7611e-01, -5.9195e-01, 1.0930e+00, -4.5763e-01, 1.0308e-02, -4.6089e-03, -5.7592e-01, -1.2299e-01, 8.4726e-01, 3.9482e-01, -6.9024e-02, -5.0324e+00, 4.8181e-02])" CHEMBL3833337 DICOBALT EDETATE C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Co+2].[Co+2] "tensor([-0.2185, -0.2259, 0.0088, 0.8002, -0.0711, 0.0916, -0.1642, 0.0523, 0.2443, -0.1675, -0.0684, 0.0555, 0.4719, 0.1963, -0.2161, -0.3806, -0.1683, 0.2597, 0.1309, -0.2865, -0.2236, 0.1975, -0.1397, 0.1411, 0.2430, -0.6942, -0.3526, 0.6285, 0.1385, -0.2111, -2.6949, 0.0348])" CHEMBL3833339 AMYL NITRITE CC(C)CCON=O.CCC(C)CON=O "tensor([-0.0778, 0.2360, -0.0881, 0.5835, -0.3381, 0.0242, -0.5032, 0.4774, 0.1174, 0.4871, -0.2567, 0.1957, 0.8743, 0.2243, -0.5182, 0.2828, -0.4125, 0.4616, 0.0245, -0.6392, -0.3032, 0.9265, 0.1131, 0.2295, 0.3003, -0.4600, -0.4606, 0.8267, 0.1924, -0.0959, -4.9959, 0.2488])" CHEMBL3833342 NUSINERSEN SODIUM 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL3833347 DEANOL ACEGLUMATE CC(=O)NC(CCC(=O)O)C(=O)O.CN(C)CCO "tensor([-0.3937, 0.0295, -0.0264, 0.6441, 0.1943, 0.0438, -0.4205, 0.4697, 0.3220, 0.2559, -0.2964, -0.2520, 0.6438, 0.3250, -0.5071, -0.1581, -0.2717, 0.4530, -0.0352, -0.7669, -0.5684, 0.6429, -0.2938, -0.0245, -0.0287, -0.2389, -0.2302, 0.6008, 0.4249, -0.1057, -3.9450, -0.0854])" CHEMBL3833350 MAGALDRATE O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-] "tensor([ 2.0995, 1.4797, -1.4218, -1.3291, -0.6215, 0.2034, 0.8340, -0.4582, -1.2044, 2.0179, -0.4815, 1.9551, -2.6397, 0.2309, -0.1878, 0.8065, -1.6267, -1.9776, -0.3244, 0.9160, 0.9234, -1.8626, 1.6410, 1.0793, -0.1086, 2.1800, 1.4235, -0.1860, -0.2306, 1.1658, -3.6710, 1.6973])" CHEMBL3833351 HYDROTALCITE O.O.O.O.O=C([O-])[O-].[Al+3].[Al+3].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-] "tensor([ 1.1299, 0.5774, -0.5780, -0.7534, -0.0090, 0.1064, 0.3155, -0.2105, -0.2720, 1.1840, 0.0176, 0.7531, -1.2674, 0.2587, -0.5891, 0.4082, -0.9999, -0.7629, -0.3814, 0.2133, 0.4166, -0.8335, 0.9445, 0.7755, 0.0105, 0.9193, 0.7767, -0.0276, -0.1508, 0.4141, -2.6164, 0.8353])" CHEMBL3833353 PRAMLINTIDE ACETATE CC(=O)O.CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O "tensor([ 0.0117, 0.0226, 0.1085, 0.0916, 0.0215, -0.0829, 0.0119, 0.1138, 0.0550, 0.0368, -0.0344, 0.0269, 0.0112, 0.0127, -0.0779, 0.0088, -0.0859, -0.0314, -0.0475, -0.1014, -0.0347, -0.0491, 0.0293, -0.0347, 0.0777, 0.0440, -0.0639, 0.0347, 0.0299, 0.0751, -0.0964, -0.0909])" CHEMBL3833358 HALQUINOLS Oc1c(Cl)cc(Cl)c2cccnc12.Oc1c(Cl)ccc2cccnc12.Oc1ccc(Cl)c2cccnc12 "tensor([ 0.1774, -0.1147, 0.0517, -0.0416, 0.2863, -0.1548, -0.1156, 0.1858, 0.0335, 0.0452, -0.3980, 0.2562, 0.0022, -0.0496, -0.0996, -0.0382, -0.1099, 0.0894, 0.0102, 0.1486, -0.1174, 0.0825, -0.1267, -0.0211, 0.0125, 0.2186, 0.1987, 0.0455, -0.0572, -0.0262, -0.2704, 0.0932])" CHEMBL3833361 PROMETHAZINE TEOCLATE CC(CN1c2ccccc2Sc2ccccc21)N(C)C.Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O "tensor([ 2.8055e-01, 1.9859e-01, 1.2914e-01, -2.1936e-01, -8.3451e-02, 9.5198e-03, -3.0170e-02, 2.9782e-01, -4.6551e-02, 2.4595e-01, -3.3623e-01, 1.8317e-01, 3.4413e-01, 2.0754e-01, -4.0949e-01, 1.0621e-01, -1.7718e-01, 8.0072e-02, 6.9950e-02, -3.6949e-02, -3.1971e-01, 2.2603e-01, 1.3150e-01, 2.4598e-01, -1.9709e-01, 4.0861e-02, -6.0706e-04, 3.6960e-01, 2.2104e-01, -4.2754e-01, -2.4834e+00, 1.4511e-01])" CHEMBL3833362 ZINC OLEATE CCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Zn+2] "tensor([-0.0515, -0.3189, -0.1255, 0.2852, -0.3603, 0.1399, -0.0633, 0.1783, 0.0894, 0.2963, -0.0266, -0.1028, 0.1528, -0.0475, -0.2569, 0.2675, -0.0683, 0.1515, -0.0921, -0.4754, -0.0884, 0.0243, 0.1225, 0.1802, 0.0149, -0.4063, -0.4358, 0.2681, -0.0106, -0.0584, -1.9895, 0.1588])" CHEMBL3833364 HYDRARGAPHEN C1=CC=C(C=C1)[Hg]OS(=O)(=O)C2=CC3=CC=CC=C3C=C2CC4=CC5=CC=CC=C5C=C4S(=O)(=O)O[Hg]C6=CC=CC=C6 "tensor([-0.0395, 0.0254, 0.6463, -0.1509, 0.0276, 0.0440, 0.2272, 0.0283, 0.0683, -0.0174, -0.2995, 0.1371, 0.3305, 0.1850, -0.0228, 0.0118, 0.0057, 0.0437, -0.0509, 0.1269, -0.0553, 0.3115, -0.1478, -0.1099, -0.0332, -0.3454, 0.0778, 0.1902, 0.2213, -0.1632, -0.9222, 0.0326])" CHEMBL3833368 RUCAPARIB CAMSYLATE CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1 "tensor([-0.1086, -0.0341, 0.3995, 0.1911, 0.1576, 0.0656, -0.0449, 0.1387, -0.0734, 0.0358, -0.2542, 0.0026, 0.3393, 0.0265, -0.1807, -0.0289, -0.2739, 0.1709, -0.0915, -0.2733, -0.0805, 0.4477, -0.0304, -0.0078, 0.0740, -0.1100, -0.1291, 0.1507, 0.0149, -0.1024, -1.9698, 0.1530])" CHEMBL3833369 FISH OIL 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL3833373 AVELUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL3833381 MERBROMIN C1=CC=C(C(=C1)C2=C3C=C(C(=O)C=C3OC4=C(C(=C(C=C24)Br)[O-])[Hg])Br)C(=O)[O-].O.[Na+].[Na+] "tensor([-0.0674, -0.1015, 0.1951, 0.0878, 0.2448, 0.0772, 0.1441, 0.1528, -0.0343, -0.1091, -0.4040, 0.0222, 0.3634, 0.1531, -0.1874, 0.1781, -0.1048, 0.2519, 0.0816, 0.0799, 0.0694, 0.3988, 0.0046, 0.0589, 0.1231, -0.3732, -0.0325, 0.2575, 0.2273, -0.2303, -1.3332, -0.0125])" CHEMBL3833382 PRAJMALIUM CCC[N+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@H](CC)[C@H]2O)[C@H]3[C@H]5O "tensor([ 4.8655e-02, 2.0003e-01, -2.2541e-02, 2.1534e-01, 1.3779e-02, -1.1572e-01, -3.7624e-01, 3.1575e-01, 7.1339e-03, 3.0827e-01, -3.5196e-01, -1.2229e-02, 4.5769e-01, 7.0144e-02, -4.2606e-01, 1.6831e-01, -1.9729e-01, -5.8589e-02, 1.0013e-02, -4.3885e-01, -2.0853e-01, 4.8227e-01, 1.5143e-03, 1.2486e-01, 3.3981e-02, -4.3733e-01, -3.3686e-01, 3.7320e-01, 3.8622e-01, -1.5372e-01, -2.8610e+00, 3.1911e-01])" CHEMBL3833383 GALLIUM DOTATATE GA-68 CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NC(C(C)O)C(=O)O)O.[Ga+3] "tensor([ 0.0017, -0.0382, 0.2094, 0.2370, 0.0426, -0.0581, 0.1221, 0.0916, 0.1273, 0.1306, 0.0039, 0.1060, 0.0904, 0.1076, -0.1185, -0.0318, -0.0746, 0.0939, 0.0806, -0.2638, 0.0085, 0.1622, -0.1284, 0.0357, 0.0736, -0.1490, -0.0857, 0.0569, 0.1030, 0.2120, -0.6099, -0.0349])" CHEMBL3833388 PRAJMALIUM BITARTRATE CCC[N+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@H](CC)[C@H]2O)[C@H]3[C@H]5O.O=C([O-])C(O)C(O)C(=O)O "tensor([ 0.0541, 0.1461, -0.0461, 0.1704, 0.0133, -0.1424, -0.3126, 0.2559, 0.0260, 0.2355, -0.3076, 0.0321, 0.3123, 0.0702, -0.3397, 0.1077, -0.2326, -0.0196, 0.0041, -0.2796, -0.1754, 0.3686, -0.0155, 0.0938, 0.0672, -0.2317, -0.2228, 0.2973, 0.2777, -0.0917, -2.0312, 0.2204])" CHEMBL3833389 DEXTROMORAMIDE C[C@@H](CC(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1)N1CCOCC1 "tensor([-1.3481e-01, -1.2528e-02, -1.1318e-01, 2.6787e-01, -2.4748e-02, 3.1797e-02, -2.4142e-01, 3.2196e-01, 7.2221e-02, 4.4320e-02, -3.0379e-01, -1.2968e-01, 6.2863e-01, 2.9761e-01, -2.5026e-01, -3.1640e-02, -1.2376e-01, 3.7620e-01, -1.4511e-03, -3.6030e-01, -1.9491e-01, 5.1070e-01, -2.6465e-01, -2.7514e-02, -1.0832e-01, -3.3692e-01, -1.9178e-01, 4.5296e-01, 2.8471e-01, -5.8320e-02, -2.4976e+00, 1.4382e-01])" CHEMBL3833393 EMICIZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL3833401 ALUMINUM CHLORIDE Cl[Al](Cl)Cl "tensor([ 0.3280, -0.2377, -0.3519, -0.7130, -0.9091, -0.0590, -0.5977, 0.3207, -0.8920, 1.6172, -0.9562, -0.0549, 0.2991, 0.1584, 0.8439, 0.3629, -0.5619, 0.0178, 0.2391, 0.5708, 0.0425, -0.1782, -0.1965, -0.2983, 0.5116, 1.1283, -0.1578, -0.6672, 0.1374, 0.0122, -0.3738, 0.2439])" CHEMBL3833402 ALUMINUM SULFATE O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3] "tensor([ 0.6277, 0.0813, -0.7420, -0.0536, 0.3768, 0.2683, 0.2935, -0.5525, 0.2985, 0.4935, -0.1990, 0.6554, -0.1978, 0.3451, -0.1242, 0.3039, -1.3524, -0.9089, -0.1361, 0.2257, -0.7539, -0.3035, -0.4482, 0.9614, -0.0959, 0.7388, 0.4303, -0.3973, 0.1062, 0.1960, 0.3494, 0.0209])" CHEMBL3833405 INOSINE PRANOBEX CC(O)CN(C)C.CC(O)CN(C)C.CC(O)CN(C)C.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O "tensor([ 0.1183, 0.2806, -0.1772, 0.0846, -0.0632, 0.2445, -0.3204, 0.0283, -0.2638, 0.5418, 0.2381, 0.2540, 0.1777, 0.0686, -0.3207, 0.4247, -0.0354, 0.1022, 0.2110, -0.0785, 0.0568, 0.2226, 0.3154, 0.2685, 0.0478, 0.3177, 0.0147, 0.1480, -0.0186, 0.0693, -2.3696, 0.1226])" CHEMBL3833406 PAPAVERETUM CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.COc1ccc2c3c1OC1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314 "tensor([-8.0151e-02, 8.7937e-02, 1.2050e-01, -1.3908e-02, 1.9350e-01, 1.9494e-01, 4.7887e-03, 9.4952e-02, -1.4249e-01, 2.4506e-01, -1.7601e-01, -3.1390e-02, 4.5879e-02, 1.0465e-01, -1.7636e-01, -6.9766e-02, -4.0498e-03, 1.2525e-01, -1.2571e-02, -5.8164e-02, -2.0788e-02, 2.0000e-01, -4.1229e-02, 3.7082e-02, -9.1790e-03, -2.9441e-04, 1.9897e-01, -1.1626e-02, 2.1211e-02, 8.3673e-03, -1.2205e+00, 7.7782e-02])" CHEMBL3833408 MAGALDRATE O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-] "tensor([ 2.1477, 1.5009, -1.4871, -1.4554, -0.6724, 0.2194, 0.9212, -0.5440, -1.3418, 2.1534, -0.4301, 1.9762, -2.7741, 0.2220, -0.0663, 0.8704, -1.5385, -2.1110, -0.3054, 1.0357, 1.0250, -2.0032, 1.6776, 1.0564, -0.0823, 2.3684, 1.4864, -0.3152, -0.2518, 1.2021, -2.9735, 1.6551])" CHEMBL3833409 HYDROTALCITE O=C([O-])[O-].[Al+3].[Al+3].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-] "tensor([ 1.3217, 0.6358, -0.7390, -1.0824, -0.1247, 0.1315, 0.4995, -0.4110, -0.5622, 1.5562, 0.0845, 0.8054, -1.5728, 0.3227, -0.3820, 0.5293, -0.9141, -1.0887, -0.3921, 0.4885, 0.6728, -1.1827, 1.0516, 0.8069, 0.0498, 1.3355, 1.0104, -0.2937, -0.1804, 0.5064, -1.4798, 0.8719])" CHEMBL383634 GLIQUIDONE COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C "tensor([-0.2405, -0.0104, 0.3845, 0.2272, 0.1550, -0.0523, 0.0234, 0.2849, 0.1255, 0.1294, -0.3580, -0.1268, 0.3890, 0.1655, -0.2794, -0.0172, -0.3087, 0.2249, -0.0954, -0.3310, -0.0997, 0.4168, -0.2329, 0.0411, 0.0968, -0.2075, -0.1149, 0.3053, 0.1311, -0.2187, -1.9205, -0.0030])" CHEMBL383675 TEMOPORFIN Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc2CC4)C=C3)c1 "tensor([-0.0867, -0.3194, 0.0561, -0.3217, 0.1875, 0.0555, -0.0274, 0.0987, -0.1805, -0.2273, -0.3729, 0.0973, 0.2399, -0.0451, -0.2532, -0.0696, 0.0446, 0.0190, -0.0081, 0.1506, 0.0049, 0.0947, -0.0286, -0.0269, 0.0523, 0.0212, 0.1395, -0.0246, -0.0578, -0.0036, -0.1299, 0.1026])" CHEMBL384467 DEXAMETHASONE C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO "tensor([-0.0758, 0.0775, 0.0432, 0.3828, 0.0397, -0.2526, -0.3871, 0.3621, -0.0089, 0.0110, -0.2222, -0.0498, 0.4418, 0.3135, -0.6349, -0.0457, -0.3666, 0.2043, -0.2123, -0.4056, -0.1638, 0.5252, -0.1737, -0.0527, -0.0283, -0.2588, -0.2536, 0.2858, 0.4299, -0.1174, -2.5392, 0.0237])" CHEMBL385517 SAXAGLIPTIN N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2 "tensor([ 0.1483, 0.2036, -0.1883, 0.0175, -0.0866, -0.0150, 0.0296, -0.0097, -0.0616, 0.1903, -0.0330, 0.0552, -0.2706, 0.2459, 0.1894, -0.1029, -0.0837, 0.1216, -0.1341, 0.0607, -0.2462, 0.0622, -0.0828, -0.0204, 0.1141, 0.1981, 0.0394, -0.1212, -0.1718, 0.0840, 0.0365, 0.0982])" CHEMBL386630 TESTOSTERONE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O "tensor([-0.3359, -0.0758, 0.1319, 0.5840, 0.1133, -0.1672, -0.3516, 0.3748, 0.1690, 0.0311, -0.4601, -0.3174, 0.6268, 0.2601, -0.5710, -0.1026, -0.3300, 0.4195, -0.1566, -0.4347, -0.2621, 0.8193, 0.0309, -0.1586, -0.1030, -0.4445, -0.2582, 0.5116, 0.1852, -0.1605, -3.4356, 0.2106])" CHEMBL387675 DAPTOMYCIN CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C "tensor([ 0.0682, -0.1874, 0.0656, 0.1355, -0.0211, -0.0733, 0.0414, 0.1446, 0.0663, 0.0159, -0.0597, 0.0327, 0.0968, 0.1501, -0.1082, -0.0457, 0.2201, -0.0654, 0.1057, -0.3419, -0.1403, -0.0611, 0.1022, -0.0465, -0.0745, -0.0600, -0.0840, 0.2091, 0.3250, 0.1339, -0.5410, -0.0255])" CHEMBL38827 LUMEFANTRINE CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1 "tensor([-0.2351, -0.1577, 0.2431, 0.1867, -0.0231, 0.0544, -0.0146, 0.1781, -0.0775, 0.0825, -0.3066, 0.0846, 0.5403, 0.0067, -0.1916, 0.0706, -0.2093, 0.1947, -0.1520, -0.1779, 0.0789, 0.6285, -0.0133, -0.0291, 0.1317, -0.4973, -0.1227, 0.3369, 0.0732, 0.1726, -2.1536, 0.2769])" CHEMBL388590 BENZBROMARONE CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1 "tensor([-1.5416e-01, -1.1383e-03, 3.2145e-01, 3.8276e-01, -6.6767e-02, -6.1136e-02, -4.1612e-02, 4.3931e-01, 8.5772e-02, 1.1998e-01, -7.4751e-01, 6.8195e-02, 8.7580e-01, 2.3156e-01, -3.5467e-01, 1.0476e-01, -2.9092e-01, 2.2195e-01, -5.9430e-02, -5.5106e-02, 2.6713e-01, 9.0660e-01, -5.1528e-02, 2.0310e-01, 2.9396e-02, -5.9445e-01, -3.5541e-01, 4.0003e-01, 3.2343e-01, 2.0396e-01, -3.5244e+00, 2.8970e-01])" CHEMBL3889654 LAROTRECTINIB O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1 "tensor([-0.1743, -0.0056, 0.1210, -0.0440, -0.0089, 0.0116, 0.1366, -0.0300, -0.1162, 0.1490, -0.0293, -0.1025, -0.0618, -0.0443, -0.0689, 0.0377, -0.0444, -0.0778, -0.1832, 0.0333, -0.0457, 0.0636, -0.0368, -0.0936, 0.1069, 0.1697, 0.0508, -0.0690, 0.1489, 0.1424, 0.0855, 0.0577])" CHEMBL389621 HYDROCORTISONE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO "tensor([-0.3531, -0.0407, 0.0760, 0.4877, 0.1527, -0.1960, -0.2930, 0.3481, 0.0992, 0.0725, -0.4424, -0.1295, 0.5551, 0.1087, -0.4802, -0.0937, -0.3101, 0.2915, -0.1449, -0.3791, -0.2461, 0.6028, -0.0239, -0.0515, -0.0706, -0.2822, -0.1951, 0.4423, 0.1941, -0.1008, -2.7274, 0.1669])" CHEMBL393220 ATORVASTATIN CALCIUM CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2] "tensor([ 0.1759, -0.0388, -0.0073, -0.0172, -0.1189, 0.0027, -0.0760, 0.1784, 0.0223, -0.1461, -0.2891, 0.0533, 0.2650, 0.1494, -0.1168, 0.0907, 0.0644, 0.1849, 0.1535, -0.1067, -0.0571, 0.1841, -0.1839, 0.0421, -0.1523, -0.1673, 0.0578, 0.2099, 0.1505, -0.0931, -0.7334, 0.2353])" CHEMBL395091 ESKETAMINE CN[C@]1(c2ccccc2Cl)CCCCC1=O "tensor([-0.2124, 0.0390, -0.0073, 0.3246, -0.1084, -0.1213, -0.4059, 0.7218, 0.4689, -0.0217, -0.7487, -0.1875, 1.0486, 0.1268, -0.5646, -0.1341, -0.3753, 0.4981, -0.4160, -0.5596, -0.3963, 0.7647, -0.2547, 0.1219, 0.0124, -0.7236, -0.4037, 0.7674, 0.3560, -0.2018, -4.7230, 0.1878])" CHEMBL395110 MEPAZINE CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1 "tensor([ 9.4337e-02, 8.6395e-02, 3.1857e-01, 9.5405e-02, 1.5744e-01, -4.5095e-02, 3.8982e-02, 5.0477e-01, 1.6761e-01, 2.4209e-01, -5.1752e-01, -9.3111e-04, 6.4254e-01, 2.9174e-01, -3.2478e-01, -2.2980e-01, -3.3848e-01, 2.7909e-01, 4.5039e-02, -4.2186e-01, -7.4487e-01, 6.6322e-01, -3.0554e-01, 8.5087e-02, -2.0345e-01, -5.5060e-01, -5.9558e-03, 6.2724e-01, 2.6529e-01, -9.3188e-01, -3.3936e+00, 5.0572e-02])" CHEMBL395429 OXYTOCIN CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O "tensor([-0.0752, 0.0713, 0.1152, 0.1672, -0.0978, -0.0429, -0.0117, 0.2132, 0.0706, 0.1136, -0.1149, 0.0291, 0.1344, 0.0762, -0.1494, -0.0075, -0.1119, 0.0803, -0.0433, -0.1753, -0.0675, 0.1733, -0.0218, 0.0390, 0.0975, -0.1128, -0.0836, 0.2472, 0.0626, 0.0723, -1.0071, 0.0394])" CHEMBL396416 CARBOCYSTEINE N[C@@H](CSCC(=O)O)C(=O)O "tensor([-0.4644, 0.0647, -0.1594, 0.8903, 0.3097, 0.1128, -0.3503, 0.3758, 0.6416, -0.4038, 0.1952, -0.0411, 0.5193, 0.1629, -0.5249, -0.4419, -0.0688, 0.2974, 0.2146, -0.5411, -0.3557, 0.6320, -0.1724, -0.0715, -0.0089, -0.1764, 0.0063, 0.4364, 0.2251, 0.1118, -4.0474, 0.3278])" CHEMBL396778 SAFINAMIDE C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O "tensor([-0.4126, 0.0495, 0.9923, 0.4661, 0.0060, -0.2301, 0.2752, 0.2917, 0.2357, 0.2380, -0.5011, 0.0195, 0.8480, 0.2709, -0.3764, -0.1075, -0.4683, 0.3866, -0.2278, -0.5074, 0.1884, 0.9184, -0.3553, -0.1541, -0.0579, -0.6054, -0.2114, 0.3160, 0.5250, 0.4434, -3.3317, 0.2450])" CHEMBL39736 BUFORMIN CCCC/N=C(/N)N=C(N)N "tensor([-0.2437, 0.2102, 0.0937, 0.7375, -0.4867, -0.1970, -0.7547, 0.7081, 0.2675, 0.3588, -0.7764, -0.1274, 1.2550, 0.5353, -0.7981, 0.3357, -0.7063, 0.4439, -0.1558, -0.7002, -0.2658, 1.4572, -0.0624, 0.4659, 0.3124, -0.6222, -0.6842, 1.3800, 0.1392, -0.3666, -7.3049, 0.2870])" CHEMBL397420 ACENOCOUMAROL CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O "tensor([-0.1385, -0.0164, 0.1881, 0.2286, -0.0061, -0.0699, -0.2493, 0.3504, 0.2747, 0.1020, -0.6615, 0.0629, 0.6630, 0.2907, -0.3289, -0.1942, -0.2438, 0.1724, -0.1702, -0.2627, -0.1896, 0.4832, -0.3446, -0.0682, 0.1017, -0.4613, -0.0854, 0.5054, 0.3344, 0.1087, -2.8170, 0.2270])" CHEMBL398435 TICAGRELOR CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1 "tensor([ 0.0891, 0.0482, 0.1340, 0.2216, 0.0538, -0.1320, 0.1185, 0.2543, -0.1188, 0.2153, -0.2765, -0.0397, 0.4473, 0.1428, -0.2918, 0.0366, -0.1289, 0.1139, 0.0726, -0.2715, -0.1856, 0.4776, 0.1354, 0.0777, -0.0816, -0.3673, -0.1848, 0.4079, 0.2458, -0.1666, -2.0782, 0.1400])" CHEMBL398440 CHLOROXYLENOL Cc1cc(O)cc(C)c1Cl "tensor([-8.9765e-01, 1.7347e-02, 1.7752e+00, 8.4228e-01, 2.2641e-01, -3.1260e-01, 1.3249e-01, 5.9564e-01, 4.7960e-01, 5.2692e-01, -1.2137e+00, 2.8857e-03, 1.7302e+00, 3.9645e-01, -8.5278e-01, -1.7993e-01, -1.2448e+00, 8.8276e-01, -3.6063e-01, -9.2488e-01, 5.1672e-01, 2.0712e+00, -6.7373e-01, -3.5755e-01, 4.7306e-01, -1.2313e+00, -7.7610e-01, 7.1402e-01, 7.5906e-01, 5.5906e-01, -7.5491e+00, 6.2483e-01])" CHEMBL398707 HYDROMORPHONE CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 "tensor([-3.2065e-01, -1.2499e-02, -1.1791e-01, 4.4567e-01, 1.9092e-01, -7.6932e-04, -3.3403e-01, 5.1637e-01, 2.4922e-01, 2.0402e-01, -6.1474e-01, -1.9220e-01, 7.3239e-01, 1.5147e-01, -3.7914e-01, -1.8278e-01, -3.7371e-01, 3.6079e-01, -1.2789e-01, -5.0027e-01, -2.8856e-01, 6.3093e-01, -2.2770e-01, 1.9742e-02, 6.5119e-02, -5.2368e-01, -1.6942e-01, 5.9140e-01, 1.9989e-01, -1.0161e-01, -3.5474e+00, 1.4688e-01])" CHEMBL3988900 ZINC OXIDE [O-2].[Zn+2] "tensor([-1.7245, -0.7057, -0.1897, 1.4916, 0.7570, 0.6606, -3.5882, 0.0693, -0.6592, -0.4755, -0.2328, 0.7558, 0.9723, -0.0934, -0.2931, -0.4833, -0.7333, -1.7489, -0.1626, 0.9564, -0.2995, 0.9473, -0.3759, -1.8838, 1.0553, 0.8685, -0.0508, -3.0323, 0.9273, -0.5862, 2.4245, 0.1205])" CHEMBL3989401 PAMIDRONATE DISODIUM NCCC(O)(P(=O)([O-])O)P(=O)([O-])O.O.O.O.O.O.[Na+].[Na+] "tensor([-4.5149e-01, 9.9994e-02, -5.3437e-02, 4.0875e-01, 2.1190e-01, 1.4832e-01, -2.0227e-01, 2.0455e-01, 4.3850e-01, -2.3771e-01, 8.8636e-02, -6.1462e-02, 1.2766e-01, -6.3440e-03, -4.0589e-01, -1.2569e-01, -2.9092e-02, 1.2219e-01, 1.3762e-02, -3.8366e-01, -1.9816e-01, 2.6782e-01, 3.8057e-02, -5.3777e-02, 1.8846e-02, -1.3843e-01, -1.5188e-01, 2.7799e-01, 1.1441e-01, -1.0445e-01, -2.1240e+00, -1.5792e-03])" CHEMBL3989402 PERAMIVIR CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N.O.O.O "tensor([-7.7595e-02, 1.3314e-01, 4.7539e-02, 1.0167e-01, -1.0054e-01, -1.5886e-01, -2.8766e-01, 4.0849e-01, -2.1186e-02, 1.1946e-01, -2.6383e-01, 4.4180e-03, 3.2615e-01, 1.0418e-01, -5.6652e-01, 1.7959e-01, -2.0997e-01, 1.7935e-01, -1.0809e-01, -2.5156e-01, -3.3338e-01, 7.4136e-01, 5.3166e-02, 2.5896e-01, 3.9996e-02, -3.3499e-01, -4.2195e-01, 5.4579e-01, 2.5626e-01, -1.0393e-02, -2.9724e+00, -3.8890e-04])" CHEMBL3989403 ZOMEPIRAC SODIUM Cc1cc(CC(=O)[O-])n(C)c1C(=O)c1ccc(Cl)cc1.O.O.[Na+] "tensor([-0.1270, -0.0107, 0.0624, 0.5684, 0.1558, -0.1366, -0.5424, 0.5038, 0.2844, 0.2385, -0.7224, 0.1416, 0.6003, 0.1113, -0.3385, -0.0911, -0.3593, 0.3314, -0.0245, -0.3421, -0.3690, 0.4776, -0.2408, 0.0121, 0.1090, -0.3290, -0.2187, 0.6725, 0.2025, -0.0117, -3.1876, 0.1388])" CHEMBL3989405 ALEXITOL SODIUM C(C(C(C(C(CO)O)O)O)O)O.C(=O)([O-])[O-].[OH-].[Na+].[Al+3] "tensor([ 0.3680, -0.1430, 0.3453, 0.2540, 0.3106, -0.1689, -0.1527, 0.2377, 0.2069, -0.1399, -0.4109, 0.0390, 0.0408, 0.2763, -0.5161, -0.2026, -1.0214, 0.3005, -0.1772, -0.3620, -0.6186, 0.5816, 0.1834, 0.4158, 0.3851, -0.7160, -0.3342, 0.6417, 0.3406, -0.5545, -3.1512, -0.1743])" CHEMBL3989406 ENALAPRILAT C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.O.O "tensor([-0.2424, -0.0294, 0.3250, 0.4408, -0.0469, -0.1923, 0.0072, 0.3616, 0.2133, 0.1999, -0.3766, -0.0356, 0.5413, 0.1849, -0.3495, 0.0071, -0.2566, 0.3145, -0.0557, -0.5603, -0.0753, 0.5630, -0.2423, 0.0085, -0.1113, -0.3501, -0.2263, 0.4319, 0.5418, 0.1180, -2.6902, 0.1230])" CHEMBL3989408 IBUPROFEN SODIUM CC(C)Cc1ccc(C(C)C(=O)[O-])cc1.O.O.[Na+] "tensor([-0.0823, 0.0375, 0.0596, 0.6077, -0.0172, -0.1598, -0.6002, 0.6077, 0.3333, 0.2632, -0.7089, 0.1629, 0.7657, 0.1188, -0.3776, -0.0394, -0.4550, 0.4337, -0.1810, -0.5043, -0.4213, 0.7033, -0.1784, 0.0300, 0.1496, -0.6029, -0.3585, 0.7831, 0.2944, -0.0619, -4.1729, 0.2094])" CHEMBL3989410 INDOMETHACIN SODIUM COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.O.O.O.[Na+] "tensor([-0.1209, -0.0176, 0.1535, 0.2845, 0.2470, -0.0413, -0.2833, 0.4431, 0.1571, 0.0790, -0.6241, 0.0576, 0.4481, 0.0438, -0.2978, -0.0550, -0.3756, 0.3252, -0.0100, -0.2393, -0.3609, 0.5052, -0.1846, 0.0430, 0.0487, -0.2521, -0.0584, 0.5085, 0.0691, -0.3787, -2.4852, 0.0246])" CHEMBL3989426 CALAMINE [O-2].[O-2].[O-2].[O-2].[Fe+3].[Fe+3].[Zn+2] "tensor([ 0.0512, -0.9674, 0.2591, -0.3761, 1.6303, 1.4226, -1.1679, -1.0150, -0.1392, 1.1976, 0.6220, 0.4799, 0.5980, 0.9330, -1.4108, 0.0358, 0.7648, -0.4995, -1.2139, 0.3240, 1.6688, 0.0592, 1.1506, 1.5995, 0.5466, 0.1317, 1.2641, -1.2370, -0.0180, 0.1132, 0.2828, -0.0399])" CHEMBL3989461 ROSE BENGAL SODIUM I 131 O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc([131I])c(=O)c(I)c-2oc2c(I)c([O-])c([131I])cc12.[Na+].[Na+] "tensor([-0.0456, -0.1270, -0.3700, -0.0497, 0.3086, 0.0805, 0.0313, 0.1007, -0.0233, -0.0288, -0.3191, -0.1420, 0.0856, 0.1445, -0.0536, 0.0178, 0.0108, 0.0652, 0.0725, 0.1228, 0.4157, 0.0757, 0.0074, 0.0673, 0.1482, 0.2120, 0.0421, -0.1043, -0.0314, -0.0594, 0.1020, 0.0651])" CHEMBL3989478 THIETHYLPERAZINE MALEATE CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O "tensor([ 0.1267, -0.0203, 0.1000, 0.1685, 0.0179, -0.1224, -0.0249, 0.2529, 0.0230, 0.2492, -0.2533, 0.0991, 0.3271, 0.2330, -0.2760, -0.0289, -0.2542, 0.1544, 0.1775, -0.1814, -0.2438, 0.3446, -0.0427, 0.1092, 0.0356, -0.1136, 0.0557, 0.5268, 0.0128, -0.4052, -1.7229, 0.0612])" CHEMBL3989480 MAGNESIUM CITRATE O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Mg+2].[Mg+2].[Mg+2] "tensor([-0.0035, -0.1944, 0.0587, 0.0628, 0.0923, 0.1068, -0.1356, -0.0085, 0.1615, 0.1510, -0.1034, -0.1844, -0.0265, 0.0639, -0.0532, -0.2184, -0.0027, -0.1835, -0.1270, 0.1875, 0.1105, -0.2106, 0.1808, -0.0941, -0.0394, 0.1323, 0.1827, 0.0153, -0.1301, -0.0689, 0.1032, -0.0237])" CHEMBL3989507 EDETATE DISODIUM O.O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O.[Na+].[Na+] "tensor([-0.1200, -0.0525, -0.0653, 0.5977, 0.0178, 0.0701, -0.1358, 0.1367, 0.3040, -0.1311, 0.1526, -0.0242, 0.1388, 0.0385, -0.2361, -0.1983, -0.2437, 0.1350, 0.1565, -0.2698, -0.2904, 0.1627, -0.0388, 0.0049, -0.0168, -0.0588, -0.0916, 0.3603, -0.1046, -0.0788, -1.7391, 0.0974])" CHEMBL3989509 PENTAZOCINE LACTATE CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C.CC(O)C(=O)O "tensor([-0.0556, 0.0752, -0.0805, 0.2179, -0.0325, 0.2436, -0.3250, 0.2211, -0.0519, 0.3552, -0.3212, 0.1089, 0.4942, 0.1979, -0.3516, 0.1213, -0.0362, 0.0895, -0.0086, -0.1844, -0.0826, 0.3073, 0.1200, 0.0910, 0.0128, -0.0631, -0.0978, 0.3839, 0.0495, 0.0784, -3.1614, 0.2288])" CHEMBL3989510 PENTAZOCINE HYDROCHLORIDE CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C.Cl "tensor([-0.2497, 0.0817, 0.0702, 0.3779, 0.1118, 0.1981, -0.4853, 0.3796, 0.2294, 0.1877, -0.5081, -0.1428, 0.7023, 0.1721, -0.3066, -0.0807, -0.2968, 0.2664, -0.1403, -0.4641, -0.4511, 0.5579, -0.1286, -0.1084, 0.2235, -0.4906, -0.3441, 0.5139, 0.1852, -0.0517, -3.3703, 0.1316])" CHEMBL3989511 IOBENGUANE SULFATE I 131 N=C(N)NCc1cccc([131I])c1.N=C(N)NCc1cccc([131I])c1.O=S(=O)(O)O "tensor([ 0.1107, -0.0139, -0.0453, 0.1780, 0.1396, -0.2000, -0.1607, 0.2011, 0.1582, -0.0052, -0.1614, 0.1471, -0.0489, 0.0771, -0.1419, -0.0824, -0.1010, 0.0168, 0.0151, -0.0125, -0.2290, 0.0455, 0.0515, -0.1358, 0.0510, 0.3076, 0.1030, 0.0235, -0.0377, 0.1547, -0.4059, -0.0744])" CHEMBL3989514 IRINOTECAN HYDROCHLORIDE CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.Cl.O.O.O "tensor([-7.2016e-02, 3.5246e-02, 8.0677e-02, 2.8857e-01, -2.1301e-02, 6.0184e-03, -4.5410e-02, 1.6991e-01, 4.3185e-02, 2.2597e-01, -2.3787e-01, 8.9839e-02, 2.5708e-01, 9.9405e-04, -1.7733e-01, 9.9210e-02, -2.6568e-01, 1.3893e-01, -1.0654e-01, -8.8845e-02, 1.0607e-01, 2.9407e-01, -7.1882e-02, 1.5405e-01, 3.4932e-02, -6.6550e-02, -1.4230e-01, 2.3027e-01, -3.8673e-03, 8.9663e-02, -1.6878e+00, 1.2771e-01])" CHEMBL3989515 PENICILLIN G BENZATHINE CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.O.O.O.O.c1ccc(CNCCNCc2ccccc2)cc1 "tensor([-7.8652e-02, 5.4630e-02, 3.5711e-01, 2.3348e-01, 1.7548e-01, -6.6107e-02, 2.2927e-01, 7.4097e-02, 2.1023e-01, 2.3789e-01, -1.4312e-01, 8.8062e-02, 2.5819e-01, 4.6925e-02, -1.3147e-01, -3.9231e-03, -1.4333e-01, 7.6151e-02, -3.7903e-02, -1.0485e-01, -2.9818e-04, 1.8725e-01, -1.3648e-01, -5.9198e-02, -4.9888e-02, -1.8929e-01, -1.4445e-01, 4.6872e-02, 2.9442e-01, 1.7528e-01, -9.6755e-01, -3.6207e-02])" CHEMBL3989516 FOSTAMATINIB DISODIUM COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)([O-])[O-])C(=O)C(C)(C)O4)n2)cc(OC)c1OC.O.O.O.O.O.O.[Na+].[Na+] "tensor([-0.0041, -0.0532, 0.2089, -0.0051, 0.2213, 0.0124, -0.0509, 0.2034, 0.0627, 0.1422, -0.2284, -0.0158, 0.2407, 0.0272, -0.3388, -0.0773, -0.2338, 0.2772, 0.0030, -0.2706, -0.2781, 0.2509, -0.0480, -0.0807, 0.0887, -0.1023, 0.0802, 0.4577, 0.0909, -0.4490, -1.4334, 0.0171])" CHEMBL3989517 IOFLUPANE I 123 COC(=O)[C@H]1[C@@H](c2ccc([123I])cc2)C[C@@H]2CC[C@H]1N2CCCF "tensor([-0.1632, 0.1439, 0.2197, 0.4267, -0.0311, 0.0125, -0.1834, 0.3220, 0.1410, 0.0467, -0.4535, -0.2980, 0.5520, 0.2056, -0.2691, -0.0690, -0.4318, 0.3697, -0.1506, -0.4010, -0.1959, 0.8888, -0.4189, 0.0290, 0.0062, -0.5342, -0.2502, 0.4381, 0.1818, -0.0549, -3.1829, 0.2789])" CHEMBL3989519 DOXAPRAM HYDROCHLORIDE CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O.Cl.O "tensor([ 1.4406e-03, -3.6210e-03, -1.7692e-01, 2.0067e-01, -1.5831e-01, 2.5817e-03, -1.7024e-01, 2.9426e-01, 3.1128e-02, 9.2384e-02, -1.6239e-01, 1.2727e-01, 5.5634e-01, 2.4514e-01, -2.7533e-01, 3.0588e-02, -6.4138e-02, 2.1458e-01, 8.9803e-02, -3.0455e-01, -1.8215e-01, 5.5061e-01, -1.4900e-01, 1.9563e-01, 1.1899e-01, -4.4359e-01, -2.2925e-01, 4.5310e-01, 9.8435e-02, 2.9757e-02, -2.5842e+00, 1.1941e-01])" CHEMBL3989520 HISTAMINE PHOSPHATE NCCc1c[nH]cn1.O=P(O)(O)O.O=P(O)(O)O "tensor([-3.0350e-01, 1.5575e-01, 4.3769e-01, 4.9777e-01, 1.6325e-01, -1.6683e-02, 3.2410e-02, 1.9981e-01, 5.1229e-01, -1.4383e-01, -1.4927e-01, -2.8509e-02, 4.0787e-01, 1.7225e-03, -2.7480e-01, -5.5264e-02, -3.9739e-01, 2.1205e-01, 4.8602e-02, -1.9474e-01, -1.0146e-02, 5.1384e-01, -1.6144e-01, -5.2699e-02, -7.2067e-02, -1.3013e-01, -2.5699e-01, -1.6530e-01, 1.6303e-01, 3.8845e-01, -2.3947e+00, 1.4481e-01])" CHEMBL3989521 ISOPROTERENOL SULFATE CC(C)NCC(O)c1ccc(O)c(O)c1.CC(C)NCC(O)c1ccc(O)c(O)c1.O.O.O=S(=O)(O)O "tensor([-0.0207, 0.0302, -0.1555, 0.4073, -0.0209, -0.1463, -0.2101, 0.3349, 0.1954, 0.1323, -0.3373, 0.1818, 0.4261, 0.0701, -0.2972, -0.0033, -0.2405, 0.3783, -0.0886, -0.3047, -0.2477, 0.3588, -0.1344, 0.0459, 0.0176, -0.0832, -0.1096, 0.3997, 0.1448, 0.0534, -1.9205, 0.0461])" CHEMBL3989522 EDETATE CALCIUM DISODIUM O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+] "tensor([-1.1669e-01, 2.1684e-02, -1.0939e-01, 5.1129e-01, -1.3610e-03, 1.0939e-01, -9.6311e-02, -2.9906e-02, 2.6215e-01, -1.4674e-01, 1.7713e-01, -8.3784e-03, 2.1363e-01, 1.0093e-01, -1.2228e-01, -2.2280e-01, -2.1806e-01, 1.1146e-01, -6.1510e-03, -3.0699e-01, -2.4666e-01, 1.7367e-01, -1.1348e-01, 9.9187e-02, -2.3484e-02, -1.7142e-01, -6.5528e-02, 3.3407e-01, -4.8294e-02, -1.0981e-01, -1.7121e+00, 1.9456e-01])" CHEMBL3989523 IOBENGUANE SULFATE I 123 N=C(N)NCc1cccc([123I])c1.N=C(N)NCc1cccc([123I])c1.O=S(=O)(O)O "tensor([ 0.1107, -0.0139, -0.0453, 0.1780, 0.1396, -0.2000, -0.1607, 0.2011, 0.1582, -0.0052, -0.1614, 0.1471, -0.0489, 0.0771, -0.1419, -0.0824, -0.1010, 0.0168, 0.0151, -0.0125, -0.2290, 0.0455, 0.0515, -0.1358, 0.0510, 0.3076, 0.1030, 0.0235, -0.0377, 0.1547, -0.4059, -0.0744])" CHEMBL3989524 IODOXAMATE MEGLUMINE CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(CCOCCOCCOCCOCCC(O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I "tensor([-0.0730, 0.0402, -0.1192, 0.1407, 0.1786, -0.0833, 0.0474, 0.1483, -0.0652, 0.0416, 0.0690, -0.0664, 0.1704, -0.0379, -0.2291, -0.0523, -0.1541, 0.1972, -0.0494, -0.2503, -0.1717, 0.2777, 0.0329, 0.0909, 0.0063, -0.1289, -0.1625, 0.2097, 0.0410, -0.2000, -0.9227, -0.0278])" CHEMBL3989529 ETHANOLAMINE OLEATE CCCCCCCC/C=C\CCCCCCCC(=O)O.NCCO "tensor([-0.3357, -0.1472, -0.1462, 0.5276, -0.2670, 0.0554, -0.2492, 0.2841, 0.2725, 0.2533, -0.2008, -0.1467, 0.3996, -0.0329, -0.3625, 0.2474, -0.1831, 0.1817, -0.1114, -0.6090, -0.2146, 0.3735, 0.0572, 0.1520, 0.1002, -0.5321, -0.5917, 0.4858, 0.0795, -0.0114, -3.3323, 0.1385])" CHEMBL3989543 VINDESINE SULFATE CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O "tensor([ 0.0152, 0.0994, 0.1029, 0.1903, -0.0635, -0.0289, -0.0422, 0.2061, 0.0189, 0.1364, -0.0620, 0.1023, 0.2912, -0.0627, -0.1300, 0.0916, -0.2045, -0.0233, -0.0518, -0.1585, -0.0685, 0.2613, -0.0386, 0.1039, 0.0556, -0.1994, -0.1719, 0.1443, 0.1349, 0.0374, -1.1761, 0.1073])" CHEMBL3989545 POTASH, SULFURATED O=S([O-])([O-])=S.[K+].[K+].[K]S[K] "tensor([-0.2110, -0.0639, -0.0752, -0.1521, -0.1287, -0.0354, -0.0808, 0.0652, -0.0251, 0.1222, -0.0476, -0.2143, 0.0951, -0.0790, -0.0877, 0.0627, 0.2276, -0.1196, 0.0732, -0.0074, 0.1579, 0.0259, -0.0238, -0.2051, 0.0454, 0.7739, 0.1694, -0.4225, -0.0105, -0.2187, -0.1010, -0.0242])" CHEMBL3989551 LINCOMYCIN HYDROCHLORIDE CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1.Cl.O "tensor([-0.0379, 0.2419, -0.0114, 0.2681, -0.1945, -0.1142, -0.3129, 0.4492, -0.0415, 0.3021, -0.2115, -0.0212, 0.3792, 0.0094, -0.3819, 0.2591, -0.0730, 0.1413, 0.1463, -0.3817, -0.3048, 0.5109, -0.1423, 0.2215, 0.0072, -0.4727, -0.1207, 0.4886, 0.1249, 0.0353, -2.5940, 0.2590])" CHEMBL3989555 MECLIZINE HYDROCHLORIDE Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.Cl.Cl.O "tensor([-0.0487, 0.0909, 0.3061, 0.3690, 0.1098, -0.0931, -0.1681, 0.2507, 0.1377, 0.1796, -0.3438, 0.0935, 0.5578, 0.1484, -0.1377, -0.0607, -0.3081, 0.2362, -0.0159, -0.2949, -0.2059, 0.5796, -0.2489, -0.0169, 0.1439, -0.4280, -0.2206, 0.2599, 0.1148, 0.2094, -2.3466, 0.1324])" CHEMBL3989556 REMOXIPRIDE HYDROCHLORIDE CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC.Cl.O "tensor([-0.1446, 0.0335, -0.1235, 0.2280, -0.1179, 0.0514, -0.3475, 0.3754, 0.1336, 0.2267, -0.2470, 0.0628, 0.5908, 0.2011, -0.4942, 0.0721, -0.2995, 0.3160, -0.0884, -0.3692, -0.0149, 0.5473, 0.0802, 0.1558, 0.3019, -0.3101, -0.3127, 0.6161, 0.1857, -0.0927, -3.2584, 0.1844])" CHEMBL3989558 METHYSERGIDE MALEATE CCC(CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O "tensor([-0.0382, 0.0544, -0.0866, 0.2148, 0.0140, -0.1585, -0.3087, 0.3357, -0.0207, 0.1732, -0.3581, 0.2021, 0.3869, 0.1964, -0.3051, -0.0400, -0.2620, 0.1899, -0.0785, -0.1185, -0.1995, 0.5436, 0.0259, 0.1328, 0.2627, -0.2302, -0.1512, 0.4138, 0.1008, 0.0436, -2.2240, 0.0746])" CHEMBL3989559 PANTOPRAZOLE SODIUM COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.O.[Na+] "tensor([ 0.0363, 0.1656, 0.2341, -0.0043, 0.1879, -0.0155, -0.1052, 0.3385, 0.0721, 0.1688, -0.4237, 0.0252, 0.4736, 0.1967, -0.2544, -0.2350, -0.4660, 0.3266, -0.0854, -0.4388, -0.4686, 0.4944, -0.1230, 0.0628, 0.0514, -0.2789, -0.0254, 0.5051, 0.0567, -0.6941, -2.6042, 0.1126])" CHEMBL3989562 TERAZOSIN HYDROCHLORIDE COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC.Cl.O.O "tensor([-0.0144, 0.1580, 0.0680, 0.2249, 0.0880, 0.0416, -0.2504, 0.2572, 0.1333, 0.2723, -0.3570, -0.0671, 0.3570, 0.0895, -0.1809, 0.0045, -0.4328, 0.3638, -0.0654, -0.3844, -0.4798, 0.4205, -0.2031, 0.0502, 0.0585, -0.2168, -0.1012, 0.4651, 0.1576, -0.2710, -2.3423, 0.1109])" CHEMBL3989563 NICOTINE BITARTRATE CN1CCC[C@H]1c1cccnc1.O.O.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O "tensor([-0.1052, 0.0322, -0.0366, 0.3476, 0.0798, -0.2127, -0.3633, 0.3638, 0.2061, 0.1478, -0.3950, 0.0489, 0.2813, 0.1019, -0.3180, -0.0943, -0.4582, 0.3405, -0.0750, -0.2840, -0.3311, 0.4570, -0.2160, 0.0600, 0.1388, -0.0441, -0.0967, 0.4030, 0.1013, -0.0136, -2.1165, -0.0188])" CHEMBL3989564 TOBRAMYCIN SULFATE NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O "tensor([-0.1860, 0.0636, -0.1124, 0.1291, 0.0295, 0.0258, -0.1016, 0.0957, -0.0303, 0.0015, 0.0906, -0.0205, 0.0122, -0.2286, -0.2232, 0.1188, -0.0403, -0.0165, 0.1650, -0.0009, -0.0872, 0.1111, -0.0115, -0.0781, -0.0144, -0.1238, -0.0704, -0.0369, 0.0579, -0.0597, -0.2939, -0.0450])" CHEMBL3989566 METOPROLOL FUMARATE COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)/C=C/C(=O)O "tensor([-1.7265e-01, 6.3169e-02, -1.3472e-01, 3.3515e-01, 1.6415e-01, 1.8467e-02, -1.8226e-01, 2.5238e-01, 1.6625e-01, 1.3385e-01, -1.0622e-01, 3.6047e-04, 1.6646e-01, 1.1918e-01, -1.4555e-01, -1.6715e-01, -1.7648e-01, 3.1981e-01, -1.3565e-01, -4.0106e-01, -3.2043e-01, 2.1137e-01, -2.8689e-01, 1.3425e-02, 7.9874e-02, -7.8245e-02, -8.9934e-02, 2.0330e-01, 1.0431e-01, -2.8648e-02, -1.5353e+00, -5.4709e-02])" CHEMBL3989567 OXACILLIN SODIUM Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12.O.[Na+] "tensor([-0.1718, -0.0261, 0.4829, 0.2004, 0.0069, -0.1203, 0.0414, 0.2818, 0.2694, 0.2851, -0.3773, 0.0767, 0.4959, 0.1727, -0.2131, 0.0058, -0.3145, 0.2632, -0.0600, -0.3932, -0.0254, 0.4834, -0.3579, 0.0787, 0.0648, -0.4121, -0.2879, 0.2225, 0.5625, 0.1354, -2.4240, 0.1387])" CHEMBL3989568 OXYTETRACYCLINE CALCIUM CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.[Ca+2] "tensor([-0.1663, -0.0260, -0.0688, 0.2697, 0.2589, -0.0581, -0.1131, 0.1157, 0.0238, -0.1038, -0.3348, 0.0738, 0.2771, -0.0177, -0.0805, 0.0466, -0.1318, 0.0858, -0.1752, -0.1921, -0.1198, 0.1282, -0.0821, 0.1185, 0.0679, 0.0513, 0.1190, 0.0363, 0.1530, -0.1495, -0.9729, -0.0437])" CHEMBL3989569 IBANDRONATE SODIUM CCCCCN(C)CCC(O)(P(=O)([O-])O)P(=O)(O)O.O.[Na+] "tensor([-2.7484e-01, 1.0444e-02, -3.7811e-02, 5.8939e-01, -2.4809e-01, 2.4147e-02, -2.7314e-01, 4.0375e-01, 1.0394e-01, 2.9633e-01, -2.0730e-01, -7.6066e-02, 6.6797e-01, 2.3620e-01, -4.2305e-01, 6.7605e-02, -1.9474e-01, 1.6316e-01, -2.6288e-03, -5.1143e-01, -1.3844e-01, 5.8142e-01, 5.9167e-02, 1.9850e-01, 1.2109e-01, -4.4336e-01, -4.1860e-01, 8.6190e-01, 1.6894e-01, -2.5196e-01, -3.7111e+00, 1.2524e-01])" CHEMBL3989570 HYOSCYAMINE SULFATE CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2.CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2.O.O.O=S(=O)(O)O "tensor([-0.1988, 0.1697, 0.1313, 0.1477, 0.0857, 0.1498, -0.1046, 0.2706, 0.0699, 0.0832, -0.1744, -0.0702, 0.1609, -0.0432, -0.1289, -0.0900, -0.1687, 0.0858, -0.1063, -0.2271, -0.0455, 0.3402, -0.1350, 0.0041, 0.1143, -0.1159, -0.1557, -0.0876, 0.0587, -0.0796, -1.5567, -0.0329])" CHEMBL3989571 SPECTINOMYCIN HYDROCHLORIDE CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12.Cl.Cl.O.O.O.O.O "tensor([-0.2248, 0.0364, 0.1225, 0.2386, 0.1661, -0.1074, -0.3031, 0.3876, 0.0494, 0.1509, -0.1889, 0.0261, 0.3774, -0.0363, -0.3520, 0.0512, -0.1803, 0.1193, -0.1003, -0.4578, -0.4339, 0.3501, -0.0304, -0.0201, 0.0403, -0.4521, -0.2937, 0.4501, 0.2965, -0.1412, -2.4089, -0.1539])" CHEMBL3989581 DOPEXAMINE HYDROCHLORIDE Cl.Cl.Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O "tensor([ 0.0305, 0.0467, 0.4963, 0.0616, 0.0769, -0.0337, 0.2649, 0.0342, 0.0883, -0.0299, 0.0444, 0.0369, 0.1917, -0.0590, -0.0587, 0.0988, -0.0720, 0.1252, -0.1191, -0.2375, 0.0048, 0.0421, 0.0168, -0.0174, -0.0006, -0.2386, -0.1867, -0.0725, 0.0718, -0.1490, -0.5200, 0.0197])" CHEMBL3989640 MAGNESIUM GLUCONATE O.O.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Mg+2] "tensor([-0.0486, 0.1300, 0.0546, 0.0064, 0.2813, -0.1279, -0.2538, 0.1062, 0.0510, -0.1146, -0.0290, -0.1420, 0.0698, -0.1893, -0.3467, -0.0358, -0.2740, 0.0647, -0.2404, -0.1257, -0.2203, 0.2840, 0.0745, 0.1852, -0.0468, -0.1318, -0.2642, 0.0281, -0.0364, -0.1033, -1.3964, 0.0859])" CHEMBL3989646 PIRBUTEROL HYDROCHLORIDE CC(C)(C)NCC(O)c1ccc(O)c(CO)n1.Cl.Cl "tensor([-2.1187e-01, 2.0893e-01, 1.9708e-01, 4.4836e-01, 9.2277e-06, -6.2498e-02, -2.6368e-01, 4.4524e-01, 2.7380e-01, 2.2436e-01, -5.5083e-01, 8.6239e-03, 8.3341e-01, 2.0701e-01, -4.4663e-01, -1.8980e-01, -4.6596e-01, 3.2080e-01, -2.6032e-01, -4.3261e-01, -3.1344e-01, 8.4648e-01, -1.8062e-01, -1.1353e-01, 1.6287e-01, -5.6912e-01, -4.0277e-01, 5.9260e-01, 3.3164e-01, 6.1623e-02, -3.9315e+00, 1.4463e-01])" CHEMBL3989663 HYDROCORTISONE HEMISUCCINATE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O.O "tensor([-0.2622, -0.0274, 0.0375, 0.4556, 0.1038, -0.1479, -0.2430, 0.2574, 0.1015, 0.0706, -0.3512, -0.1254, 0.4049, 0.1071, -0.3621, -0.0621, -0.3015, 0.1920, -0.0537, -0.2704, -0.2364, 0.4612, 0.0062, -0.0395, -0.0212, -0.1655, -0.1661, 0.3885, 0.0648, -0.0698, -2.0404, 0.0772])" CHEMBL3989676 OXYPHENBUTAZONE CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O.O "tensor([ 0.0033, -0.0432, 0.2377, -0.0137, -0.1131, -0.0474, 0.1253, 0.4372, -0.0281, 0.2196, -0.5818, 0.1564, 0.6252, 0.3244, -0.3511, 0.0363, -0.1959, 0.2205, 0.0082, -0.2470, -0.3973, 0.6159, -0.0660, 0.1110, -0.1055, -0.4346, 0.0270, 0.7880, 0.2411, -0.6377, -3.0812, 0.2183])" CHEMBL3989677 HYDROCODONE BITARTRATE COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.O.O.O=C(O)C(O)C(O)C(=O)O "tensor([-2.5302e-01, 2.2607e-02, -6.7441e-02, 3.8001e-01, 6.8653e-02, -7.3634e-02, -2.8317e-01, 4.1446e-01, 1.4491e-01, 1.9997e-01, -4.6903e-01, -2.7081e-03, 2.8996e-01, 4.4663e-02, -3.2859e-01, -4.6100e-02, -3.3024e-01, 3.3622e-01, 9.3871e-04, -2.4191e-01, -3.1894e-01, 4.5500e-01, -3.3945e-01, 1.3992e-01, 9.9544e-02, -1.6374e-01, -1.4101e-02, 4.5203e-01, 7.3411e-02, 2.7937e-03, -2.0877e+00, -1.6511e-02])" CHEMBL3989678 PIPERAZINE CITRATE C1CNCCN1.C1CNCCN1.C1CNCCN1.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O "tensor([-7.1883e-02, 4.5113e-02, -2.9334e-03, 3.9640e-01, 4.1136e-04, -1.0413e-01, -8.5912e-02, 1.0374e-01, 2.5856e-01, -1.4855e-01, -2.8772e-02, -1.5667e-02, 2.3072e-01, 7.7901e-02, -1.0418e-01, -5.9319e-02, -1.2272e-01, 1.8450e-01, -6.3965e-02, -2.8394e-01, -2.2446e-01, -7.3565e-02, 6.9081e-02, 3.7306e-02, 9.3142e-02, -3.4105e-02, -3.8034e-01, 3.6997e-01, -1.5540e-01, -8.8146e-02, -1.0867e+00, -1.2009e-01])" CHEMBL3989691 ELTROMBOPAG OLAMINE CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O.NCCO.NCCO "tensor([-0.2991, -0.0081, 0.0726, 0.0451, 0.2151, 0.0356, -0.1686, 0.1480, 0.1556, -0.0199, -0.2962, -0.0607, 0.4504, 0.0639, -0.2003, -0.0100, -0.0846, 0.1503, 0.0613, -0.1146, -0.1336, 0.4765, -0.0922, -0.0922, 0.0649, -0.2143, -0.0826, 0.3772, 0.0977, -0.3045, -1.7164, 0.0483])" CHEMBL3989693 LEVALBUTEROL TARTRATE CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.O=C(O)C(O)C(O)C(=O)O "tensor([-0.0947, 0.0627, -0.1167, 0.4029, 0.1707, -0.1576, -0.2672, 0.2748, 0.1374, 0.2512, -0.4334, 0.0980, 0.3125, 0.0608, -0.2702, -0.0994, -0.2992, 0.2190, -0.0154, -0.1864, -0.3101, 0.2450, -0.1585, -0.0075, 0.0265, 0.0306, -0.0206, 0.3082, 0.0976, 0.1039, -1.5848, -0.0101])" CHEMBL3989694 OLANZAPINE PAMOATE Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O "tensor([-0.0416, 0.0105, 0.4129, 0.1099, 0.0406, 0.0050, 0.0837, 0.0555, 0.1879, 0.0789, -0.2836, 0.0019, 0.3588, 0.0752, -0.1296, 0.0049, -0.2074, 0.1784, -0.0158, -0.0533, 0.2261, 0.5472, -0.1724, -0.0675, 0.0383, -0.3760, -0.2437, 0.0385, 0.1795, 0.2127, -1.3177, 0.1122])" CHEMBL3989695 REGADENOSON CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1.O "tensor([ 0.0291, 0.1385, 0.1072, 0.1938, 0.1924, -0.1763, -0.2981, 0.4334, 0.1208, 0.1697, -0.3746, -0.0846, 0.4880, 0.0724, -0.2266, 0.0043, -0.2730, 0.2743, -0.1545, -0.3165, -0.3644, 0.3916, -0.2009, 0.0615, 0.0548, -0.2971, -0.2628, 0.4962, 0.2346, -0.2892, -2.5197, 0.1088])" CHEMBL3989697 RIBOFLAVIN 5'-PHOSPHATE SODIUM Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O)c2cc1C.O.O.[Na+] "tensor([-0.3566, 0.2958, 0.4985, 0.2557, 0.1224, -0.1899, -0.1731, 0.3692, 0.1414, 0.2370, -0.3068, -0.0402, 0.3983, 0.0362, -0.3254, 0.0516, -0.4728, 0.1917, -0.1264, -0.4641, 0.1042, 0.5475, -0.0959, -0.0276, 0.2362, -0.1422, -0.2117, 0.1435, 0.3201, 0.0768, -2.0803, -0.0185])" CHEMBL3989698 TRANYLCYPROMINE SULFATE N[C@@H]1C[C@H]1c1ccccc1.N[C@H]1C[C@@H]1c1ccccc1.O=S(=O)(O)O "tensor([-0.2905, 0.2189, -0.0914, 0.2789, 0.3292, -0.1133, -0.4102, 0.3072, 0.2941, -0.1153, -0.0865, 0.1329, 0.0940, -0.1026, -0.3025, -0.1565, -0.0171, 0.2007, 0.0718, -0.2220, -0.2723, 0.3208, -0.0334, -0.1044, 0.1360, -0.0664, 0.0685, -0.0580, 0.1301, 0.2943, -1.7003, 0.0970])" CHEMBL3989714 POLYMYXIN B SULFATE CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCN)NC1=O)[C@@H](C)O.CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCN)NC1=O)[C@@H](C)O.O=S(=O)(O)O "tensor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a+2] "tensor([-0.0518, 0.0177, -0.1720, 0.2627, -0.0085, 0.0365, -0.0340, 0.0782, 0.0058, 0.1913, 0.0438, -0.1775, 0.0697, -0.0472, -0.2117, 0.0931, -0.1008, 0.0433, -0.0036, -0.2669, -0.2225, 0.1224, -0.1645, 0.1235, -0.1316, -0.2621, -0.1799, 0.1450, 0.0200, 0.0111, -0.8565, 0.1622])" CHEMBL3989716 PROPOXYPHENE NAPSYLATE CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C.O.O=S(=O)(O)c1ccc2ccccc2c1 "tensor([ 5.3778e-02, 4.3552e-02, 3.7752e-01, -8.9701e-02, -1.1718e-01, 7.1168e-02, 6.6844e-02, 2.6214e-01, 1.4024e-01, 1.2740e-01, -3.0091e-01, 1.5878e-01, 5.3352e-01, 5.2255e-02, -1.4402e-01, -2.6208e-03, -8.7017e-02, 1.2591e-01, -2.8038e-02, -6.8940e-02, -6.7431e-02, 3.3439e-01, -2.8835e-02, -1.5081e-03, -3.0432e-02, -3.9226e-01, -1.3564e-01, 2.5315e-01, 7.0915e-02, -1.9641e-01, -1.8890e+00, 1.1519e-01])" CHEMBL3989724 FLURAZEPAM HYDROCHLORIDE CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21.Cl.Cl "tensor([ 3.0652e-02, 1.2609e-01, -5.3962e-02, 3.7441e-01, -2.2995e-02, -1.1357e-01, -4.2741e-01, 3.0170e-01, 5.5813e-02, 2.1022e-01, -3.8219e-01, 1.1630e-01, 5.5294e-01, 1.7030e-01, -2.2814e-01, 5.7465e-02, -3.0121e-01, 2.0494e-01, 1.9252e-02, -1.3922e-01, -1.3844e-01, 5.5190e-01, -1.5395e-01, 2.1033e-01, 2.1819e-01, -2.3696e-01, -1.7225e-01, 5.1695e-01, -1.5717e-02, -1.3939e-03, -2.6619e+00, 1.6930e-01])" CHEMBL3989725 LODOXAMIDE TROMETHAMINE N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1.NC(CO)(CO)CO.NC(CO)(CO)CO "tensor([-0.1097, 0.1702, -0.1154, 0.1598, 0.1876, -0.0755, -0.3168, 0.0465, 0.2050, -0.0095, -0.1088, 0.0478, 0.0360, -0.1844, 0.0299, 0.1288, -0.2572, 0.0715, -0.0806, 0.3098, 0.1786, -0.0704, -0.1407, -0.0221, 0.1853, 0.5276, 0.0305, 0.0067, -0.3009, -0.0196, 0.0945, -0.0355])" CHEMBL3989727 VITAMIN E CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C "tensor([-0.1205, 0.0917, 0.1522, 0.4578, 0.0223, 0.0319, 0.2451, 0.2647, 0.4046, 0.2754, -0.3144, -0.0608, 0.4101, 0.1018, -0.1433, -0.0183, -0.4318, 0.3341, -0.1668, -0.4538, 0.1939, 0.5203, -0.1512, -0.0737, 0.1444, -0.5596, -0.5593, 0.0637, 0.1222, 0.1255, -2.3855, 0.1207])" CHEMBL3989728 MENADIOL SODIUM DIPHOSPHATE Cc1cc(OP(=O)([O-])[O-])c2ccccc2c1OP(=O)([O-])[O-].O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+] "tensor([-0.1884, -0.0273, 0.5607, 0.2581, 0.0483, -0.1441, -0.0923, 0.1960, 0.3565, 0.1772, -0.3034, -0.0510, 0.5062, 0.0790, -0.4205, -0.0494, -0.2881, 0.2618, -0.0324, -0.3328, 0.2122, 0.6399, -0.1394, -0.1420, 0.0903, -0.3890, -0.2976, 0.1811, 0.2416, 0.0887, -2.3138, 0.0185])" CHEMBL3989738 POLYMYXIN B CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCN)NC1=O)[C@@H](C)O.CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCN)NC1=O)[C@@H](C)O "tensor([ 4.9684e-02, 2.3743e-02, 1.1092e-01, 5.1544e-02, -3.9548e-03, -5.2010e-02, -3.6967e-02, 1.2414e-01, 5.6086e-02, 6.1691e-02, -1.2219e-02, -9.2716e-02, 6.0892e-03, -2.9703e-02, -9.2172e-02, 8.1757e-02, -6.6331e-02, 4.9674e-02, -9.3637e-02, -1.4086e-01, -2.2054e-02, -2.4343e-02, 5.1756e-02, 3.4603e-02, 7.5754e-02, -2.6369e-02, -1.7980e-01, 3.0734e-02, -1.5551e-02, 8.4961e-05, -3.0761e-01, -3.5767e-02])" CHEMBL3989740 DOXYCYCLINE HYCLATE CCO.C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.Cl.Cl.O "tensor([-0.1394, -0.0304, 0.1641, 0.1716, 0.1667, -0.1064, -0.2373, 0.0782, -0.1049, 0.0553, -0.3357, 0.1069, 0.3117, 0.1402, -0.2628, 0.1095, -0.0694, 0.1370, 0.0311, -0.1083, 0.1397, 0.0361, -0.2127, 0.0971, -0.0385, -0.0570, 0.0023, 0.0749, 0.0093, 0.0081, -0.9643, 0.0236])" CHEMBL3989750 GLUCOSAMINE SULFATE N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.O=S(=O)(O)O "tensor([-3.4778e-01, 1.0766e-01, 7.0996e-05, 1.5434e-01, 1.6380e-01, 3.8076e-02, -3.9673e-01, 2.5942e-01, 2.5164e-01, -1.5439e-01, 1.4067e-01, -4.1110e-02, 1.2789e-01, -1.9157e-01, -3.2361e-01, -8.7094e-04, 2.9487e-02, 1.5686e-01, 5.9898e-02, -2.3081e-02, -1.4248e-01, 1.8769e-01, -1.3731e-01, -1.6626e-01, 1.0970e-02, -2.1827e-01, 1.0238e-02, 1.6009e-02, 5.9648e-02, 1.0386e-01, -1.4182e+00, -4.6435e-03])" CHEMBL3989751 NEOMYCIN C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N "tensor([ 0.0488, 0.2048, -0.0285, 0.0705, 0.1534, -0.2344, -0.1831, 0.1811, 0.0425, 0.1150, -0.0736, 0.3060, 0.0101, 0.1511, -0.1771, -0.1666, -0.2328, 0.2593, -0.0579, -0.3386, -0.4282, 0.2456, 0.0101, -0.0115, 0.3515, -0.2192, -0.2438, 0.1229, 0.2113, 0.0633, -1.1662, -0.0853])" CHEMBL3989754 FLURBIPROFEN SODIUM CC(C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1.O.O.[Na+] "tensor([-0.0618, -0.1022, -0.0777, 0.3444, -0.0959, -0.1272, -0.4079, 0.5522, 0.2718, 0.0487, -0.7242, 0.1928, 0.7683, 0.1925, -0.4312, -0.0268, -0.3288, 0.4117, -0.0786, -0.3198, -0.2840, 0.7188, -0.3009, 0.1187, 0.0600, -0.5334, -0.2078, 0.6764, 0.3659, 0.0088, -3.5301, 0.2289])" CHEMBL3989756 TALC O.O=[Mg].O=[Mg].O=[Mg].O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O "tensor([-0.1783, -0.0500, -0.0099, 0.3249, -0.1024, -0.1059, -0.2167, 0.2961, 0.4275, -0.3048, -0.1692, -0.1915, 0.4941, 0.0849, -0.5090, -0.1171, -0.3388, 0.3262, 0.0580, -0.1486, -0.1637, 0.3894, 0.0426, 0.0033, -0.0666, 0.3168, -0.0415, 0.2353, -0.1133, -0.1665, -2.2033, 0.1066])" CHEMBL3989766 ORITAVANCIN DIPHOSPHATE CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.O=P(O)(O)O.O=P(O)(O)O "tensor([-8.0528e-02, -7.6810e-02, 2.3742e-01, -1.2928e-02, 1.5759e-01, -3.4184e-02, 7.4170e-02, 1.2438e-01, 1.5186e-02, 1.0551e-01, -2.0861e-01, 3.6638e-02, 1.5255e-01, 4.2801e-02, -1.0419e-01, -3.2685e-03, 1.1057e-02, -4.6842e-03, 5.4988e-02, -1.8826e-01, -3.3625e-02, 4.0266e-02, 4.1198e-03, -1.1960e-01, -2.3370e-04, -1.6341e-01, 1.1922e-01, 1.2906e-01, 9.9240e-02, 4.1457e-02, -3.8485e-01, 7.7536e-03])" CHEMBL3989767 CALCITONIN CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O "tensor([ 0.0709, -0.1236, 0.0310, 0.1136, 0.0050, -0.0919, 0.0675, 0.1042, 0.0150, -0.0032, 0.0299, -0.0019, -0.0146, 0.0790, -0.1176, -0.0082, 0.1160, 0.0291, 0.0685, -0.3187, -0.0999, -0.0582, 0.0291, -0.0253, -0.0160, 0.0140, -0.0390, 0.1185, 0.2065, 0.0961, -0.1354, -0.0538])" CHEMBL3989768 LEVORPHANOL TARTRATE CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.O.O.O=C(O)C(O)C(O)C(=O)O "tensor([-1.7114e-01, 6.0228e-03, 1.6452e-03, 4.7323e-01, 2.9652e-02, -9.8331e-02, -3.7115e-01, 4.4283e-01, 2.4747e-01, 1.6506e-01, -4.8036e-01, -2.7277e-03, 2.8651e-01, 3.7344e-02, -2.8991e-01, -6.4914e-02, -3.5127e-01, 2.7135e-01, -1.1373e-02, -4.0598e-01, -3.8326e-01, 3.5124e-01, -1.6854e-01, 2.3388e-02, 8.2456e-02, -1.7958e-01, -1.7585e-01, 4.0667e-01, 9.2162e-02, -3.0238e-02, -2.3532e+00, 2.0091e-02])" CHEMBL3989769 NEOMYCIN SULFATE C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O "tensor([ 0.0467, 0.1775, -0.0335, 0.0684, 0.1079, -0.2136, -0.1637, 0.1660, 0.0673, 0.0681, -0.0434, 0.2691, 0.0063, 0.1013, -0.2003, -0.1268, -0.2272, 0.2595, -0.0205, -0.3096, -0.3882, 0.2192, 0.0401, -0.0018, 0.3160, -0.1476, -0.2493, 0.1221, 0.1536, 0.0481, -1.0218, -0.1025])" CHEMBL3989777 TRIENTINE HYDROCHLORIDE Cl.Cl.NCCNCCNCCN "tensor([-0.3988, 0.3808, -0.0801, 0.2405, 0.2261, 0.0191, -0.3691, -0.0750, 0.3609, -0.3260, 0.4597, -0.0496, 0.2217, -0.1017, -0.0857, 0.2730, 0.0954, 0.3575, -0.0260, -0.5982, -0.1162, -0.0223, 0.0160, 0.0275, 0.2630, -0.1573, -0.5043, 0.0040, 0.1118, -0.0722, -1.4962, -0.0828])" CHEMBL3989780 SUCRALFATE O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O=S(=O)(OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O)O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O "tensor([-0.2818, 0.3745, -0.2966, 0.1379, 0.1358, 0.1490, -0.2673, -0.1662, 0.3073, -0.0702, 0.0395, -0.0763, -0.1942, -0.1974, -0.1504, -0.1486, 0.1176, 0.1037, -0.1613, -0.1449, -0.0536, 0.0430, 0.1502, -0.0299, 0.1507, 0.1299, -0.2249, -0.1242, -0.0317, 0.2178, -0.7802, -0.0178])" CHEMBL3989786 THIOPROPAZATE HYDROCHLORIDE CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.Cl.Cl "tensor([ 0.0071, -0.0025, 0.1938, 0.2410, 0.1305, 0.0057, 0.0425, 0.2883, 0.0065, 0.2897, -0.1709, -0.0126, 0.4668, 0.1548, -0.2641, -0.1034, -0.2783, 0.1951, 0.1446, -0.3999, -0.4728, 0.4037, -0.1646, 0.0481, 0.0156, -0.3559, -0.0865, 0.5952, 0.1079, -0.6310, -2.2661, 0.1149])" CHEMBL3989798 FORMOTEROL FUMARATE COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1.COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1.O.O.O=C(O)/C=C/C(=O)O "tensor([-0.0398, 0.0919, 0.0164, 0.1159, 0.1510, -0.0676, -0.0452, 0.1547, 0.1776, 0.0529, -0.2461, 0.1021, 0.1768, 0.1295, -0.1802, -0.1405, -0.2738, 0.2754, -0.1476, -0.2343, -0.1913, 0.3627, -0.1714, -0.0437, 0.0757, -0.0647, 0.0282, 0.0977, 0.0261, 0.1813, -1.1141, -0.0726])" CHEMBL3989803 DIPYRONE Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.O.[Na+] "tensor([-0.1053, 0.0904, 0.1577, 0.3725, 0.1719, 0.0176, -0.3694, 0.4151, 0.2091, 0.1285, -0.2598, -0.0485, 0.7331, 0.1664, -0.3150, -0.0192, -0.2121, 0.3047, 0.0705, -0.5138, -0.3522, 0.5369, -0.2730, 0.0740, 0.0528, -0.3346, -0.2607, 0.6384, 0.2111, -0.5271, -3.1904, 0.0537])" CHEMBL3989806 IODIPAMIDE MEGLUMINE CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I "tensor([-0.1009, 0.0349, -0.0517, 0.0566, 0.2037, -0.1144, 0.0370, 0.2014, -0.0314, -0.0032, -0.1279, -0.1031, 0.2097, 0.0118, -0.2751, -0.0709, -0.1352, 0.1742, -0.1255, -0.2064, -0.1971, 0.2805, 0.1004, 0.0664, -0.0653, -0.1377, -0.1637, 0.2323, 0.1182, -0.2102, -1.1031, -0.0290])" CHEMBL3989820 ZOLPIDEM TARTRATE Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.O=C(O)C(O)C(O)C(=O)O "tensor([-0.0537, -0.0180, 0.1005, 0.0982, 0.2485, 0.0080, -0.1323, 0.2161, 0.0257, 0.2160, -0.4823, 0.0960, 0.3037, 0.1435, -0.0959, -0.1177, -0.2821, 0.1131, 0.0023, -0.0156, -0.3012, 0.1914, -0.1288, -0.0697, 0.0686, -0.0293, 0.0229, 0.3609, 0.1054, -0.2283, -1.1673, 0.1065])" CHEMBL3989821 TUBOCURARINE CHLORIDE COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.Cl.O.O.O.O.O.[Cl-] "tensor([-0.0311, 0.2011, 0.1851, 0.1003, 0.1499, 0.0616, -0.0365, 0.2191, 0.0297, 0.1344, -0.3217, 0.0609, 0.2864, 0.0374, -0.1401, 0.0058, -0.2307, 0.2759, 0.0100, -0.1884, -0.1946, 0.3671, -0.0579, -0.0764, 0.0815, -0.2250, 0.1457, 0.2808, -0.0198, -0.2673, -1.2709, 0.0574])" CHEMBL3989822 POTASSIUM CITRATE O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[K+].[K+].[K+] "tensor([-0.1412, -0.0366, 0.0854, 0.4412, 0.0984, 0.0420, -0.3263, 0.2326, 0.4401, -0.2926, -0.4087, -0.0306, 0.2872, 0.0221, -0.2676, -0.2044, -0.3125, 0.1298, -0.0820, -0.1608, -0.2872, 0.2296, -0.0648, -0.0183, -0.1383, -0.1528, -0.0086, 0.3397, -0.0269, -0.1368, -2.4995, 0.2648])" CHEMBL3989823 VIOMYCIN SULFATE NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O.O=S(=O)(O)O "tensor([-0.1982, 0.2095, -0.0267, 0.0998, 0.1101, -0.0761, -0.2315, 0.2823, 0.1836, -0.0819, -0.0482, 0.0339, 0.0457, -0.1608, -0.2127, -0.0019, -0.2204, 0.0080, -0.1345, -0.0919, -0.1114, 0.0697, 0.0728, -0.0306, 0.2374, 0.1294, -0.0919, 0.0663, -0.0696, -0.0754, -0.6909, -0.0686])" CHEMBL3989824 THIOTHIXENE HYDROCHLORIDE CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1.Cl.Cl.O.O "tensor([-5.2477e-02, -3.2343e-03, 4.9227e-02, 1.5329e-01, 4.8508e-02, -1.5451e-02, -8.2760e-02, 3.0734e-01, 1.3708e-01, 1.2329e-01, -2.4657e-01, -2.0203e-03, 3.9184e-01, 1.8478e-01, -3.4110e-01, -1.6573e-01, -2.0767e-01, 2.8869e-01, 1.0066e-03, -3.7869e-01, -3.9642e-01, 3.9181e-01, -2.1057e-01, 1.3826e-03, 2.5021e-02, -2.9681e-01, 2.1809e-02, 4.7904e-01, 1.8921e-01, -3.0363e-01, -2.1138e+00, 2.5438e-02])" CHEMBL3989825 CYCLOGUANIL PAMOATE CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1.CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O "tensor([-0.1234, 0.0590, 0.0711, 0.0698, 0.1183, 0.0267, -0.1325, 0.1239, 0.1474, 0.0848, -0.3515, -0.0972, 0.2462, 0.2253, -0.1584, -0.0365, -0.2598, 0.0864, -0.0717, 0.0078, 0.0620, 0.3630, -0.1491, -0.0140, 0.1436, -0.0165, -0.1100, 0.1326, 0.0817, -0.0118, -1.0499, 0.0092])" CHEMBL3989826 OXYCODONE TEREPHTHALATE COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.O=C(O)c1ccc(C(=O)O)cc1 "tensor([-0.3817, -0.0263, -0.0682, 0.3101, 0.2093, -0.0028, -0.3381, 0.1839, 0.1278, 0.1896, -0.2877, -0.0364, 0.2148, 0.1479, -0.4212, 0.0147, -0.3689, 0.1375, 0.0572, -0.3038, -0.0011, 0.0770, -0.3083, 0.0205, 0.1313, 0.0293, 0.1597, 0.1221, -0.0233, -0.0850, -1.1092, -0.1591])" CHEMBL3989829 NETILMICIN SULFATE CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O.CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O "tensor([-0.1003, 0.0822, -0.0902, 0.2190, -0.0150, -0.0670, -0.1573, 0.1411, -0.0714, 0.1893, 0.0557, -0.0433, 0.2330, -0.1460, -0.1651, 0.1384, -0.0805, -0.0456, 0.0821, -0.0602, -0.0921, 0.1332, 0.1398, 0.0294, 0.0232, -0.0140, -0.1562, 0.1710, -0.0188, -0.0147, -0.7354, -0.0216])" CHEMBL3989830 SIBUTRAMINE HYDROCHLORIDE CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.Cl.O "tensor([-1.5372e-01, -1.9263e-04, -8.2506e-02, 2.6472e-01, -8.1995e-02, -6.1997e-02, -3.2062e-01, 4.8501e-01, 1.3129e-01, 8.8937e-02, -5.2561e-01, 1.6182e-01, 7.3193e-01, 1.4173e-01, -3.8793e-01, -3.4466e-02, -3.9708e-01, 4.1986e-01, -2.4448e-01, -4.4371e-01, -4.0422e-01, 8.0510e-01, -1.3766e-01, -3.1870e-02, 2.2204e-01, -6.2539e-01, -2.8026e-01, 6.4528e-01, 3.2080e-01, 4.0642e-02, -3.5393e+00, 2.4989e-01])" CHEMBL3989833 ZIPRASIDONE MESYLATE CS(=O)(=O)O.O.O.O.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 "tensor([-0.0470, 0.1425, 0.3092, 0.3196, 0.1128, 0.0388, 0.0296, 0.2405, 0.1126, 0.1028, -0.2527, -0.0644, 0.3800, -0.0061, -0.1540, 0.0072, -0.3394, 0.2762, 0.0307, -0.2469, -0.2029, 0.6464, -0.1832, 0.0307, 0.0079, -0.2856, -0.1679, 0.1983, -0.0111, -0.1399, -2.0061, -0.0296])" CHEMBL3989843 TRANYLCYPROMINE N[C@@H]1C[C@H]1c1ccccc1.N[C@H]1C[C@@H]1c1ccccc1 "tensor([-0.3646, 0.3205, 0.1288, 0.2873, 0.3266, 0.0171, -0.2002, 0.2373, 0.4815, -0.2639, -0.1519, 0.0129, 0.2597, -0.0589, -0.2741, -0.1095, 0.0824, 0.1469, 0.0435, -0.1667, -0.1122, 0.4238, -0.1383, -0.1209, -0.0470, -0.3504, 0.0223, -0.1735, 0.2240, 0.4077, -2.1800, 0.1613])" CHEMBL3989844 DEXTROAMPHETAMINE SACCHARATE C[C@H](N)Cc1ccccc1.O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O "tensor([-9.5273e-02, 1.2345e-01, 2.6723e-02, 2.6633e-01, -2.4938e-03, -3.4466e-01, -4.0941e-01, 3.0641e-01, 1.9043e-02, 7.1202e-02, -3.8327e-01, 6.9424e-02, 5.0545e-01, 3.8998e-01, -3.4055e-01, -1.3887e-01, -5.0366e-01, 2.5260e-01, -3.0390e-01, -3.2233e-01, -4.6021e-01, 6.6342e-01, -1.1673e-01, -5.5430e-02, -1.3507e-02, -3.7159e-01, -3.0551e-01, 4.9641e-01, 3.7197e-01, 1.5109e-03, -3.0360e+00, 7.3872e-02])" CHEMBL3989845 IMIPRAMINE PAMOATE CN(C)CCCN1c2ccccc2CCc2ccccc21.CN(C)CCCN1c2ccccc2CCc2ccccc21.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O "tensor([-0.0065, 0.0052, 0.1406, 0.0889, 0.1168, 0.1039, 0.0132, 0.1580, 0.0854, 0.0783, -0.2603, -0.0190, 0.1821, 0.0362, -0.0946, -0.0943, -0.1236, 0.1332, 0.0258, -0.0354, -0.1398, 0.3223, -0.1015, -0.0342, -0.0204, -0.2090, -0.0292, 0.0138, 0.0457, -0.1895, -0.9237, -0.0498])" CHEMBL3989850 ECAMSULE CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2=Cc1ccc(C=C2C(=O)C3(CS(=O)(=O)O)CCC2C3(C)C)cc1 "tensor([-4.7348e-02, 1.0242e-03, 8.5364e-02, 4.8601e-01, 1.9612e-01, 7.7404e-03, -3.0380e-01, 2.6636e-01, 1.0182e-01, 1.6944e-01, -5.0780e-01, 1.2779e-01, 4.6558e-01, 2.1482e-02, -9.0062e-02, 5.8728e-02, -2.4791e-01, 2.0564e-01, 1.2007e-01, -2.0059e-01, -1.4045e-01, 3.6049e-01, -3.2291e-01, 2.6474e-02, 2.4638e-01, -2.1119e-01, -1.3229e-01, 3.3096e-01, -9.1762e-02, 3.7888e-02, -1.8720e+00, 1.1836e-01])" CHEMBL3989855 PSEUDOEPHEDRINE SULFATE CN[C@@H](C)[C@@H](O)c1ccccc1.CN[C@@H](C)[C@@H](O)c1ccccc1.O=S(=O)(O)O "tensor([-0.0900, 0.0486, 0.0111, 0.3064, 0.0936, -0.3066, -0.3946, 0.3514, 0.1742, -0.1553, -0.2184, 0.2018, 0.5106, 0.1457, -0.3532, -0.0785, -0.3756, 0.1796, -0.3315, -0.5196, -0.4321, 0.2885, -0.1639, -0.1838, -0.0285, -0.1927, -0.1647, 0.2431, 0.3276, -0.0501, -2.4326, -0.1501])" CHEMBL3989856 SODIUM SULFATE O.O.O.O.O.O.O.O.O.O.O=S(=O)([O-])[O-].[Na+].[Na+] "tensor([-0.1371, 0.0247, 0.0949, 0.3694, 0.2457, 0.0332, -0.2579, 0.3114, 0.4853, -0.3033, 0.0706, 0.0693, 0.0869, -0.2738, -0.6313, 0.0412, -0.2150, 0.3621, -0.0245, -0.5248, -0.3504, 0.4560, 0.1342, 0.0122, -0.0337, -0.0380, -0.2397, 0.2278, -0.0996, -0.1553, -2.5276, -0.0742])" CHEMBL3989857 MAGNESIUM SULFATE O.O.O.O.O.O.O.O=S(=O)([O-])[O-].[Mg+2] "tensor([-0.1441, 0.0428, 0.1348, 0.4519, 0.2470, -0.0044, -0.3648, 0.3252, 0.5649, -0.4010, -0.0754, 0.0703, 0.1952, -0.2654, -0.6889, -0.0233, -0.2806, 0.4355, -0.0103, -0.6685, -0.4134, 0.5749, 0.0491, 0.0497, -0.0964, -0.1436, -0.2188, 0.2340, -0.0699, -0.1917, -3.3497, 0.0547])" CHEMBL3989858 MAGNESIUM ACETATE TETRAHYDRATE CC(=O)[O-].CC(=O)[O-].O.O.O.O.[Mg+2] "tensor([-0.1295, -0.0384, 0.2717, 0.5629, 0.1392, 0.2004, -0.9481, 0.6752, 0.5174, 0.4825, -0.1535, -0.2664, 1.0470, 0.3003, -0.8743, -0.1934, -0.5462, 0.6974, -0.0986, -0.6820, -0.4910, 1.0713, -0.1343, -0.1729, 0.0953, -0.6830, -0.3906, 0.9030, 0.4961, -0.2729, -5.7792, 0.0870])" CHEMBL3989859 TOCOPHEROL ACETATE CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 "tensor([-0.0798, 0.0945, -0.1809, 0.3421, 0.0467, 0.0981, 0.0799, 0.4075, 0.1670, 0.1526, -0.3398, -0.1400, 0.3875, 0.0456, -0.1699, -0.0753, -0.3176, 0.2073, -0.0463, -0.3651, -0.1924, 0.4306, 0.0918, -0.0123, 0.0587, -0.3908, -0.3531, 0.3046, 0.0681, -0.3864, -2.1324, 0.0800])" CHEMBL3989861 DESVENLAFAXINE FUMARATE CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.O.O=C(O)/C=C/C(=O)O "tensor([-2.0631e-01, -3.5732e-02, 9.2090e-02, 3.2192e-01, 1.8493e-02, -2.7037e-02, -1.6699e-01, 3.5130e-01, 2.3821e-01, 6.8241e-02, -4.0803e-01, 3.4523e-02, 4.1527e-01, 1.3159e-01, -2.8168e-01, -8.7207e-02, -4.0408e-01, 3.8564e-01, -1.8416e-01, -4.0693e-01, -2.5582e-01, 5.8930e-01, -3.5220e-01, -6.3489e-04, 1.3268e-01, -3.1859e-01, -1.3634e-01, 3.8948e-01, 1.6144e-01, 4.4819e-02, -2.6310e+00, 8.8637e-02])" CHEMBL3989866 BICTEGRAVIR O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2 "tensor([-0.1724, 0.0532, 0.2622, 0.1102, 0.2083, 0.0243, 0.1773, 0.1395, -0.0477, 0.1839, -0.1432, 0.0245, -0.0370, -0.0284, 0.0262, 0.0843, -0.0823, -0.0167, -0.0695, -0.0019, 0.2294, 0.0251, -0.0868, -0.0715, 0.2107, 0.2293, 0.0659, -0.1337, 0.0508, 0.0188, 0.0970, 0.0443])" CHEMBL3989867 BICTEGRAVIR SODIUM O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c([O-])c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2.[Na+] "tensor([-0.1505, 0.0633, 0.2541, 0.1166, 0.2265, 0.0318, 0.1490, 0.1110, -0.0626, 0.1904, -0.1254, 0.0365, -0.0441, -0.0638, 0.0498, 0.0940, -0.0739, -0.0270, -0.0324, -0.0299, 0.2042, 0.0487, -0.0968, -0.0643, 0.2228, 0.1807, 0.0775, -0.1497, 0.0322, 0.0179, 0.1016, 0.0340])" CHEMBL3989885 TRIMEPRAZINE TARTRATE CC(CN(C)C)CN1c2ccccc2Sc2ccccc21.CC(CN(C)C)CN1c2ccccc2Sc2ccccc21.O=C(O)C(O)C(O)C(=O)O "tensor([ 0.2009, 0.1739, 0.1079, 0.0623, 0.0977, -0.0617, -0.1865, 0.2008, 0.0853, 0.2755, -0.2943, 0.1278, 0.1846, 0.1749, -0.1758, 0.0235, -0.2139, 0.1530, 0.0705, -0.1908, -0.3842, 0.2858, -0.0468, 0.0534, 0.1725, -0.1068, -0.0730, 0.2873, 0.1025, -0.2647, -1.3323, -0.0445])" CHEMBL3989887 TACROLIMUS C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC.O "tensor([-0.0863, 0.1386, -0.1038, 0.0735, -0.0059, 0.0647, 0.0243, 0.1219, -0.0410, 0.1686, -0.1477, 0.0729, -0.0338, -0.0184, -0.1395, -0.0292, -0.0452, 0.2113, -0.0055, -0.2687, -0.2461, 0.0912, -0.1186, 0.1532, 0.0918, -0.2426, -0.1540, 0.1452, 0.1345, -0.0298, -0.6197, 0.1419])" CHEMBL3989908 ENASIDENIB CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1 "tensor([ 0.0538, 0.0589, 0.1275, 0.1380, 0.1371, -0.1242, -0.1586, 0.3314, -0.0104, 0.1597, -0.6086, 0.0733, 0.4977, 0.0291, -0.2013, -0.0254, -0.2368, 0.1867, -0.0294, -0.1097, -0.5032, 0.3981, -0.1908, 0.1490, -0.1200, -0.2566, -0.2416, 0.4397, 0.2003, -0.2816, -2.1917, 0.1622])" CHEMBL3989917 FOSNETUPITANT Cc1ccccc1-c1cc(N2CC[N+](C)(COP(=O)([O-])O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 "tensor([-0.2295, 0.0071, 0.3263, 0.3006, 0.0980, -0.0487, -0.1269, 0.1123, 0.0245, 0.1311, -0.3116, 0.0024, 0.3566, 0.0462, -0.2003, 0.0161, -0.2083, 0.1624, 0.0023, -0.1810, 0.0840, 0.4197, -0.2623, -0.0424, 0.2264, -0.2423, -0.1330, 0.1966, 0.1724, 0.1245, -1.4583, 0.1421])" CHEMBL3989919 FOSNETUPITANT CHLORIDE HYDROCHLORIDE Cc1ccccc1-c1cc(N2CC[N+](C)(COP(=O)(O)O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.[Cl-] "tensor([-0.0932, 0.0713, 0.2837, 0.3695, 0.1521, -0.0732, -0.1629, 0.1332, 0.1482, 0.2448, -0.3966, 0.0661, 0.2978, 0.0811, -0.0889, 0.0171, -0.1931, 0.1960, 0.0299, -0.1544, 0.1034, 0.3020, -0.3935, -0.0130, 0.1854, -0.1772, -0.0990, 0.2314, 0.1587, 0.1168, -1.4052, 0.1670])" CHEMBL3989920 PITAVASTATIN SODIUM O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Na+] "tensor([-0.0196, 0.2003, -0.0848, 0.0156, 0.0682, -0.0786, 0.0738, 0.1352, -0.0672, 0.1270, -0.2100, 0.1851, -0.0674, -0.1023, 0.0257, -0.0444, -0.0532, -0.0623, -0.0980, 0.1381, -0.0710, 0.1668, -0.0120, 0.0031, 0.0690, 0.0938, 0.0075, -0.3052, 0.0654, 0.1723, 0.0926, -0.0120])" CHEMBL3989921 NERATINIB MALEATE CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C.O=C(O)/C=C\C(=O)O "tensor([ 2.9138e-02, 4.8228e-03, 3.0854e-01, 7.9618e-02, 1.4280e-01, 4.9101e-03, 1.7416e-02, 1.9589e-01, -6.3056e-04, 2.2681e-01, -3.0332e-01, 1.1234e-01, 2.7838e-01, 1.2241e-01, -2.2553e-01, 8.7884e-03, -2.4656e-01, 1.8060e-01, 7.0981e-02, -7.7455e-02, -1.1045e-01, 4.4601e-01, -6.9015e-02, -1.4922e-02, 7.6598e-02, -1.6790e-01, 8.2301e-02, 2.8404e-01, 1.3927e-01, -1.4460e-01, -1.5105e+00, 7.2623e-02])" CHEMBL3989922 NIRAPARIB TOSYLATE Cc1ccc(S(=O)(=O)O)cc1.NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12.O "tensor([-1.6573e-01, -7.1040e-04, 1.4182e-02, 3.0421e-01, 9.5235e-02, -3.8651e-02, -2.2845e-01, 3.3914e-01, 1.4179e-01, 5.9085e-02, -4.2252e-01, 1.2217e-01, 4.0080e-01, 4.5967e-02, -2.0348e-01, -8.1896e-02, -3.0269e-01, 2.4037e-01, -9.1569e-02, -1.3904e-01, -2.0542e-01, 3.8000e-01, -1.6050e-01, -7.5628e-02, 1.2815e-01, -1.7154e-01, -1.4423e-01, 4.4607e-01, 6.4814e-02, -1.9675e-01, -1.9670e+00, 1.0420e-01])" CHEMBL3989923 PITAVASTATIN MAGNESIUM O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Mg+2] "tensor([ 0.0012, 0.1976, -0.0667, 0.0262, 0.0716, -0.0968, 0.0449, 0.1307, -0.0636, 0.0972, -0.2207, 0.2011, -0.0667, -0.1132, 0.0150, -0.0604, -0.0823, -0.0587, -0.0836, 0.1248, -0.0707, 0.1565, 0.0016, 0.0233, 0.0724, -0.0127, -0.0142, -0.2818, 0.0748, 0.1822, 0.1429, -0.0162])" CHEMBL3989924 LUTETIUM DOTATATE LU-177 CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NC(C(C)O)C(=O)O)O.[Lu+3] "tensor([-0.0034, -0.0334, 0.2156, 0.2357, 0.0384, -0.0556, 0.1129, 0.1057, 0.1219, 0.1276, 0.0072, 0.1054, 0.0935, 0.0883, -0.1189, -0.0246, -0.0739, 0.0896, 0.0906, -0.2587, 0.0114, 0.1594, -0.1372, 0.0306, 0.0756, -0.1505, -0.0943, 0.0542, 0.1027, 0.2038, -0.6105, -0.0358])" CHEMBL3989931 ENASIDENIB MESYLATE CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1.CS(=O)(=O)O "tensor([ 0.0048, 0.0593, 0.0672, 0.0963, 0.1876, 0.0249, -0.2160, 0.2799, -0.0130, 0.1793, -0.5134, 0.0619, 0.3617, -0.0278, -0.1637, -0.0037, -0.2440, 0.2267, 0.0039, -0.0832, -0.4775, 0.3574, -0.2150, 0.0809, -0.0818, -0.1254, -0.1251, 0.2462, 0.1790, -0.2606, -1.9019, 0.0864])" CHEMBL3989932 ANGIOTENSIN II ACETATE CC(=O)O.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O "tensor([-0.0457, 0.0143, 0.3725, 0.1577, 0.0143, -0.0582, 0.1143, 0.1560, 0.0703, 0.1754, -0.1153, 0.0101, 0.1247, 0.1025, -0.1398, -0.0028, -0.1717, 0.0662, -0.0344, -0.1508, 0.0640, 0.2155, -0.0043, 0.0148, 0.0896, -0.0869, -0.1604, 0.0218, 0.2143, 0.1891, -0.8641, -0.0097])" CHEMBL3989939 LAROTRECTINIB SULFATE O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1.O=S(=O)(O)O "tensor([-0.1415, -0.0015, 0.0929, -0.0049, -0.0002, 0.0116, 0.0916, -0.0228, -0.1028, 0.1403, -0.0027, -0.0992, -0.0324, -0.0443, -0.0650, 0.0511, -0.0416, -0.0697, -0.0941, 0.0222, -0.0510, 0.0786, -0.0212, -0.0863, 0.1310, 0.1805, 0.0402, -0.0649, 0.0801, 0.1108, 0.1028, 0.0105])" CHEMBL3989958 IVOSIDENIB N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1 "tensor([-0.0524, -0.0387, 0.0861, -0.2360, 0.0929, 0.0736, 0.1733, 0.1355, -0.0274, 0.1541, -0.2966, 0.0457, -0.0018, 0.1127, 0.0274, -0.0267, 0.0408, -0.0846, 0.0175, 0.0309, -0.0883, -0.1364, -0.1280, -0.0064, -0.0004, 0.0979, 0.0938, -0.0344, 0.1160, 0.0297, 0.0904, 0.0630])" CHEMBL3989973 PEXIDARTINIB HYDROCHLORIDE Cl.FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 "tensor([-0.0417, -0.0134, 0.4904, -0.1915, 0.1531, 0.0607, 0.1951, 0.1302, -0.1730, -0.0641, -0.2861, 0.2484, 0.2318, -0.1299, -0.0618, -0.0425, -0.2141, 0.1591, -0.0829, 0.0976, -0.0210, 0.2411, -0.0503, -0.0892, 0.1421, -0.2448, -0.0590, -0.0712, 0.1246, 0.0649, -0.4258, 0.2134])" CHEMBL3989977 EMAPALUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL3989986 RAVULIZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL3989987 PATISIRAN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL3990026 ELAPEGADEMASE COCCOC(=O)NCCCCC(C(=O)O)N "tensor([-0.3512, 0.0403, -0.1459, 0.6880, -0.0567, -0.0863, -0.3397, 0.5079, 0.3323, 0.1264, -0.3704, -0.2067, 0.6961, 0.2834, -0.5079, -0.1092, -0.5675, 0.5397, -0.1587, -0.8160, -0.5538, 0.9853, -0.4523, 0.1692, 0.1229, -0.4577, -0.3375, 0.7540, 0.2216, -0.2000, -4.4192, 0.0097])" CHEMBL3990029 RISANKIZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL3990047 OZENOXACIN CNc1ncc(-c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C)cc1C "tensor([-0.1397, 0.0370, 0.1861, 0.2319, 0.2245, -0.0729, -0.3337, 0.4527, 0.0622, 0.0083, -0.6127, -0.0112, 0.5800, -0.0258, -0.1808, 0.0539, -0.2388, 0.3577, -0.2204, -0.2528, -0.2630, 0.5574, -0.2159, -0.0214, 0.1196, -0.3510, -0.1353, 0.5939, 0.2891, -0.3039, -2.6874, 0.2460])" CHEMBL3990048 VESTRONIDASE ALFA-VJBK 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL3990276 TALC O=[Mg].O=[Mg].O=[Mg].O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O "tensor([-0.1549, -0.0691, -0.1347, 0.0239, -0.2318, -0.0732, -0.0040, 0.0713, 0.0905, -0.0124, 0.0080, -0.2449, 0.2502, 0.0490, -0.1488, 0.0303, 0.0069, 0.0392, 0.1384, 0.1646, 0.0921, 0.0771, 0.0677, -0.1277, 0.0175, 0.7994, 0.0727, -0.1429, -0.1726, -0.1278, 0.0482, -0.1131])" CHEMBL3990694 PIPERAZINE CITRATE C1CNCCN1.C1CNCCN1.C1CNCCN1.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O "tensor([-7.4057e-02, 4.4219e-02, -4.0880e-03, 4.0437e-01, -2.3166e-04, -1.1003e-01, -8.9167e-02, 1.0397e-01, 2.5882e-01, -1.4694e-01, -3.8112e-02, -2.0818e-02, 2.4834e-01, 9.5689e-02, -9.2891e-02, -7.4228e-02, -1.2452e-01, 1.8016e-01, -7.4154e-02, -2.8256e-01, -2.2057e-01, -8.2012e-02, 5.7717e-02, 3.7531e-02, 9.7155e-02, -3.8093e-02, -3.7932e-01, 3.7556e-01, -1.5160e-01, -9.2772e-02, -1.1155e+00, -1.0684e-01])" CHEMBL3990987 POTASH, SULFURATED O=S(O)(O)=S.[K]S[K] "tensor([-0.2133, -0.0440, -0.1890, -0.0146, -0.1480, 0.0065, 0.0631, 0.0806, 0.0245, 0.1665, 0.0377, -0.2563, 0.1821, 0.0359, -0.0700, 0.1068, 0.1725, -0.0316, 0.0613, 0.1707, 0.0694, 0.1360, -0.0020, -0.2245, 0.0083, 1.1400, 0.1682, -0.3335, -0.1609, -0.1561, -0.1818, -0.1035])" CHEMBL3991035 SODIUM STIBOGLUCONATE C(C(C1C(C(O[Sb](=O)(O1)O[Sb]2(=O)OC(C(C(O2)C(=O)[O-])O)C(CO)O)C(=O)[O-])O)O)O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+] "tensor([-7.7616e-02, 1.1719e-02, -4.0510e-02, 1.8712e-01, 2.6913e-02, -1.4975e-01, -1.0306e-01, 2.1146e-01, 1.5463e-01, -8.5120e-02, -5.0301e-02, 2.2474e-01, 6.1577e-02, 5.6683e-03, -3.4526e-01, -1.0016e-01, -2.0564e-01, 2.7780e-01, 4.0245e-02, -2.6286e-01, -2.7160e-01, 2.6789e-01, 2.3246e-02, 1.6557e-04, 2.7081e-01, -1.4899e-01, -2.6950e-01, 2.3874e-01, 1.3222e-01, -4.0075e-02, -1.3043e+00, -1.7382e-01])" CHEMBL3991241 FERRIC CITRATE C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Fe+3] "tensor([-0.1885, -0.3149, 0.2666, 0.7467, -0.0396, -0.0401, -0.3044, 0.1996, 0.5227, -0.2555, -0.6776, 0.1003, 0.6377, 0.4403, -0.4125, -0.6270, -0.3434, 0.3592, -0.0489, -0.3029, -0.4794, 0.4054, 0.0679, 0.0184, 0.2360, -1.0654, -0.4290, 0.8709, 0.2923, -0.1810, -4.3702, -0.0139])" CHEMBL3991432 LUTETIUM DOTATATE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL3991443 FERROUS GLUCONATE C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Fe+2] "tensor([-0.0078, 0.0248, -0.0751, 0.1828, 0.0349, -0.2476, -0.0889, 0.2702, 0.1740, -0.0887, -0.1226, 0.4090, 0.1595, 0.1789, -0.3813, -0.3242, -0.2924, 0.3614, -0.1374, -0.4078, -0.4045, 0.3855, -0.0794, 0.0156, 0.3633, -0.4741, -0.2443, 0.3486, 0.3655, 0.0028, -2.1911, -0.0569])" CHEMBL4 OFLOXACIN CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 "tensor([-0.0620, 0.0516, 0.0615, 0.4965, 0.2112, -0.0879, -0.2193, 0.4398, 0.0315, 0.2948, -0.4384, 0.0212, 0.6155, 0.1324, -0.2898, 0.0127, -0.3588, 0.3658, 0.0931, -0.3796, -0.2346, 0.5493, -0.1526, 0.1519, 0.1751, -0.3495, -0.1856, 0.6945, 0.1053, -0.4453, -2.8048, 0.1711])" CHEMBL40 PHENOBARBITAL CCC1(c2ccccc2)C(=O)NC(=O)NC1=O "tensor([-1.3779e-01, -2.1390e-03, 7.0551e-02, 3.0789e-01, -2.8987e-01, -1.1246e-01, -4.7021e-01, 6.2638e-01, 2.0332e-01, 9.2073e-02, -7.3761e-01, 6.2088e-02, 9.3270e-01, 4.8469e-01, -5.3241e-01, 8.1858e-02, -2.2464e-01, 1.9002e-01, -3.9267e-02, -2.3123e-01, -2.1624e-01, 8.2348e-01, -3.0595e-02, 2.1708e-01, 9.6539e-02, -4.9920e-01, -3.5053e-01, 9.5132e-01, 3.3695e-01, -6.6996e-02, -4.6538e+00, 2.1583e-01])" CHEMBL400599 BENFLUOREX CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1 "tensor([-2.1832e-01, 5.9134e-02, 4.2181e-01, 3.2167e-01, -4.5579e-02, -1.3225e-01, -1.0042e-01, 3.6585e-01, 1.5264e-01, 5.5926e-02, -4.0772e-01, -1.0224e-03, 7.4009e-01, 2.2989e-01, -3.3861e-01, 2.2147e-02, -3.3083e-01, 2.0345e-01, -1.2982e-01, -3.0442e-01, -5.5970e-02, 7.8339e-01, -2.1165e-01, 1.2576e-01, 1.6791e-01, -5.0579e-01, -4.0773e-01, 3.2063e-01, 2.7994e-01, 9.8732e-02, -2.9545e+00, 9.2887e-02])" CHEMBL403 SULBACTAM CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O "tensor([-0.3193, 0.1762, 0.0172, 0.7975, 0.0915, -0.2548, -0.7043, 0.6004, 0.3477, 0.4337, -0.8408, -0.1320, 1.1128, 0.2597, -0.4681, -0.1798, -0.7673, 0.3516, -0.1220, -0.4052, -0.5133, 0.9429, -0.3242, 0.0457, 0.2251, -0.3919, -0.3223, 1.0240, 0.2110, -0.1304, -5.0004, 0.1918])" CHEMBL403664 BLEOMYCIN Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1 "tensor([ 0.0154, 0.0466, 0.2254, 0.2015, 0.1141, -0.0672, 0.1585, 0.0791, -0.0538, 0.1585, -0.1940, -0.0371, 0.1445, 0.0043, -0.1218, 0.0999, -0.0663, 0.0200, 0.1139, -0.1123, -0.0582, 0.1794, -0.1377, 0.0533, -0.0904, -0.2669, -0.1861, -0.0344, 0.1495, 0.2000, -0.6035, -0.0364])" CHEMBL404 TAZOBACTAM C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O "tensor([-0.2072, 0.1803, 0.0429, 0.5387, 0.1796, -0.2850, -0.5718, 0.4644, 0.2495, 0.3773, -0.4927, -0.1215, 0.8365, 0.1605, -0.4228, -0.1656, -0.6974, 0.3852, -0.2136, -0.4580, -0.4495, 0.6798, -0.1591, -0.0509, 0.1389, -0.1513, -0.1791, 0.7414, 0.1385, -0.0725, -3.6851, 0.1436])" CHEMBL404108 LUMIRACOXIB Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1 "tensor([-2.0905e-01, 1.4798e-01, 8.6964e-01, 4.5465e-01, 8.2538e-02, -1.5781e-01, 2.2854e-01, 4.2491e-01, 3.7048e-01, 2.6805e-01, -6.8650e-01, 5.5659e-02, 8.8547e-01, 2.7340e-01, -3.7685e-01, -2.0632e-01, -5.1076e-01, 3.4033e-01, -1.0683e-01, -3.1548e-01, 1.4518e-01, 9.4504e-01, -2.6013e-01, -1.8964e-01, 2.5445e-03, -7.1407e-01, -3.6357e-01, 3.9589e-01, 3.9537e-01, -4.6205e-02, -3.6907e+00, 2.4787e-01])" CHEMBL404422 BUTETHAL CCCCC1(CC)C(=O)NC(=O)NC1=O "tensor([-2.2330e-01, 4.8861e-02, 1.1921e-01, 6.6730e-01, -2.5836e-01, -1.6734e-01, -5.7438e-01, 6.4170e-01, 2.4890e-01, 3.3213e-01, -7.6575e-01, -5.5146e-04, 9.5326e-01, 3.1679e-01, -5.6256e-01, 1.6685e-01, -4.4066e-01, 2.9320e-01, -1.4015e-01, -3.8972e-01, -2.4931e-01, 8.2068e-01, -2.9698e-03, 2.7172e-01, 9.4326e-02, -4.5945e-01, -4.4737e-01, 1.1343e+00, 2.0631e-01, -1.4327e-01, -5.3010e+00, 2.4147e-01])" CHEMBL404520 CHLORTETRACYCLINE CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12 "tensor([-0.2794, 0.0037, -0.0052, 0.3430, 0.2645, -0.0977, -0.2306, 0.3027, 0.0874, -0.0420, -0.4778, -0.0085, 0.5171, 0.0830, -0.1354, 0.0105, -0.2183, 0.2739, -0.2114, -0.3059, -0.2034, 0.4414, -0.1423, 0.1497, 0.1672, -0.1234, -0.0288, 0.3262, 0.2138, -0.2133, -2.1604, 0.0817])" CHEMBL404849 SULOCTIDIL CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1 "tensor([-0.1374, -0.0310, 0.2629, 0.3509, -0.1666, -0.0925, -0.1570, 0.2698, 0.1377, 0.1981, -0.2734, -0.1010, 0.6458, 0.1954, -0.3356, 0.1803, -0.1658, 0.3041, -0.2246, -0.6891, -0.0656, 0.4808, -0.0152, 0.1782, 0.0779, -0.4835, -0.4261, 0.5399, 0.0939, 0.0413, -3.4574, 0.2081])" CHEMBL405 AMPHETAMINE CC(N)Cc1ccccc1 "tensor([-3.1527e-01, 3.2134e-01, 1.1888e+00, 9.3654e-01, -2.9267e-01, -2.7350e-01, -1.6944e-01, 8.8311e-01, 6.8789e-01, 4.2307e-01, -9.4290e-01, -5.2689e-03, 1.7258e+00, 5.0042e-01, -5.7655e-01, 3.1464e-02, -8.1698e-01, 5.6517e-01, -3.9007e-01, -7.2485e-01, -1.0096e-01, 1.7678e+00, -5.5265e-01, 9.0119e-02, 7.1486e-02, -1.4055e+00, -9.1015e-01, 8.5540e-01, 8.4805e-01, 1.7037e-01, -7.6598e+00, 3.4149e-01])" CHEMBL406 INDAPAMIDE CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 "tensor([-0.1566, 0.0486, 0.4403, 0.2654, -0.0529, -0.1519, -0.1314, 0.3911, 0.2960, 0.1226, -0.5000, -0.0324, 0.7832, 0.3321, -0.4096, -0.0875, -0.3708, 0.1973, -0.1986, -0.2461, 0.0273, 0.7471, -0.1605, -0.0162, 0.1605, -0.5242, -0.3002, 0.4303, 0.3819, 0.1279, -3.0624, 0.1272])" CHEMBL406393 DEOXYCHOLIC ACID C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C "tensor([-0.3814, 0.1714, -0.0225, 0.3469, -0.0950, -0.1274, -0.0987, 0.4963, 0.0119, -0.0096, -0.2318, -0.0888, 0.3269, 0.0067, -0.4145, -0.0459, -0.1648, 0.1948, -0.1808, -0.5958, -0.3291, 0.6758, 0.1187, -0.0215, 0.0095, -0.3614, -0.3278, 0.3386, 0.4131, -0.1170, -2.5504, 0.2770])" CHEMBL407 FLUMAZENIL CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2 "tensor([-1.4228e-01, 1.4934e-01, 3.0202e-03, 2.4803e-01, -4.8486e-02, -9.6112e-02, -4.0691e-01, 3.3219e-01, -1.7366e-02, 1.3312e-01, -5.0545e-01, 6.9316e-02, 7.7028e-01, 3.1573e-01, -3.4015e-01, 5.6362e-02, -4.4837e-01, 2.5982e-01, -3.6327e-02, -2.8209e-01, -1.1506e-01, 8.3010e-01, -5.3606e-02, 2.4907e-01, 3.3425e-01, -2.5104e-01, -2.5594e-01, 7.6582e-01, -7.6564e-02, -3.9939e-02, -3.5375e+00, 2.5365e-01])" CHEMBL408 TROGLITAZONE Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2 "tensor([-0.0222, 0.1831, 0.3746, 0.3559, 0.1178, -0.0753, 0.2741, 0.3029, 0.2478, 0.2155, -0.4425, 0.0213, 0.5551, 0.2037, -0.1748, -0.1055, -0.5376, 0.3321, -0.0206, -0.2097, 0.1425, 0.7133, -0.0925, -0.1081, 0.1536, -0.4033, -0.3014, 0.2495, 0.0837, -0.1257, -2.3074, 0.1288])" CHEMBL408403 ANGIOTENSIN II CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O "tensor([-0.0355, 0.0112, 0.4002, 0.1535, -0.0220, -0.0838, 0.1296, 0.1783, 0.0698, 0.1542, -0.1553, 0.0333, 0.1260, 0.0924, -0.1207, -0.0017, -0.1903, 0.0674, -0.0540, -0.1369, 0.0908, 0.2444, -0.0157, 0.0372, 0.1136, -0.1386, -0.1791, 0.0449, 0.1980, 0.1879, -0.9236, 0.0170])" CHEMBL408513 BELINOSTAT O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO "tensor([ 0.0970, -0.0353, 0.3116, -0.2742, 0.0558, -0.1031, 0.2001, 0.0307, 0.0509, 0.1138, -0.1490, 0.0484, 0.0973, 0.1738, -0.0734, -0.0710, 0.0581, -0.0862, -0.0214, 0.1252, -0.0380, 0.0420, -0.0868, -0.1048, -0.0863, 0.2870, 0.2027, -0.1034, 0.0040, -0.0914, 0.0398, -0.0586])" CHEMBL409 BICALUTAMIDE CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 "tensor([-5.1704e-02, -7.1642e-02, 2.8813e-01, 2.6661e-01, 2.5620e-01, -5.9183e-02, -9.5478e-02, 4.1838e-01, -9.8449e-02, 1.2255e-01, -5.4159e-01, 6.4342e-02, 6.4962e-01, 6.2775e-02, -3.0423e-01, -1.0540e-02, -3.1432e-01, 2.3079e-01, 1.5999e-01, -2.0606e-01, -4.2059e-01, 5.7072e-01, -1.0018e-01, -9.7735e-04, 4.7249e-02, -2.9936e-01, 3.4009e-03, 6.1211e-01, 3.4939e-02, -6.3413e-01, -2.4782e+00, 1.2299e-01])" CHEMBL409153 ISAVUCONAZOLE C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F "tensor([-0.0674, 0.0179, 0.1541, -0.0025, 0.1134, -0.0979, -0.1339, 0.2667, 0.0043, -0.0143, -0.4618, -0.0110, 0.6550, 0.1548, -0.2450, 0.0323, -0.3530, 0.3882, -0.2709, -0.2619, -0.1976, 0.6147, -0.1343, -0.0603, -0.0936, -0.2877, -0.1235, 0.3279, 0.3315, 0.1793, -2.3022, 0.2602])" CHEMBL41 FLUOXETINE CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1 "tensor([-1.8707e-01, 3.1363e-02, 3.8944e-01, 1.9496e-01, -2.5560e-03, -1.4704e-01, 1.1044e-02, 5.1844e-01, 1.2966e-01, -5.2328e-02, -5.6648e-01, 7.1988e-02, 7.3093e-01, 1.9523e-01, -3.2967e-01, -1.2150e-01, -3.7667e-01, 3.3258e-01, -2.2814e-01, -3.6542e-01, -4.4500e-01, 7.6759e-01, -2.5989e-01, 4.3856e-02, -3.4476e-02, -5.7337e-01, -1.8918e-01, 5.2633e-01, 3.5025e-01, -3.6568e-01, -3.3629e+00, 1.6426e-01])" CHEMBL411 DIETHYLSTILBESTROL CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1 "tensor([-1.6440e-01, -2.2276e-01, 1.1319e-01, 1.1552e-01, -8.3481e-02, 3.6632e-02, -3.8923e-01, 4.2854e-01, -3.6761e-02, 2.8123e-02, -7.3466e-01, 9.6562e-02, 9.8261e-01, 2.8588e-01, -3.5895e-01, 5.7759e-02, -1.6931e-01, 2.8211e-01, -1.7196e-01, -2.0631e-01, -1.7298e-01, 7.5130e-01, -3.3536e-03, -3.8653e-02, 1.3042e-01, -6.3247e-01, -1.0173e-01, 8.2519e-01, 1.5967e-01, 1.2835e-01, -3.9170e+00, 3.6078e-01])" CHEMBL41286 DIACEREIN CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O "tensor([-0.1193, -0.0553, 0.0337, 0.1515, 0.2261, 0.0144, -0.1518, 0.2920, 0.1844, 0.1607, -0.5676, -0.1552, 0.6302, 0.3482, -0.2588, -0.0963, -0.3256, 0.2406, -0.0490, -0.1603, -0.1048, 0.7054, -0.0871, -0.0643, 0.0498, -0.3587, -0.0864, 0.7111, 0.1937, -0.4708, -2.6802, 0.1735])" CHEMBL412873 SPARTEINE C1CCN2C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]2C1 "tensor([-0.4104, 0.0679, -0.0409, 0.6912, -0.0741, -0.0185, -0.0981, 0.4220, 0.0478, 0.0200, -0.0243, 0.0850, 0.3230, -0.0567, -0.4168, -0.1547, -0.3743, 0.4639, 0.0591, -0.7304, -0.5377, 0.5776, -0.0627, 0.1787, 0.5162, -0.7518, -0.6939, 0.4150, 0.1291, -0.2337, -3.1249, -0.0534])" CHEMBL413 SIROLIMUS CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C "tensor([-0.0352, 0.1331, -0.1147, 0.2309, -0.0424, 0.0122, -0.1441, 0.2778, 0.0245, 0.1231, -0.1423, 0.0859, 0.0250, -0.0075, -0.1545, 0.0111, -0.1593, 0.0774, -0.0308, -0.3001, -0.1961, 0.1605, -0.2997, 0.0599, 0.0636, -0.1672, -0.0875, 0.1543, 0.1907, -0.0337, -0.9929, 0.1608])" CHEMBL41355 EZOGABINE CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N "tensor([-0.0453, 0.1188, 0.7573, 0.2590, -0.0629, -0.1693, 0.0315, 0.3070, 0.0592, 0.2243, -0.5125, 0.1089, 0.7703, 0.3158, -0.3780, 0.1038, -0.2985, 0.2224, -0.0931, -0.3559, -0.0841, 0.8965, -0.0208, 0.0042, 0.0633, -0.5051, -0.0425, 0.6836, 0.2093, 0.0197, -3.5252, 0.1947])" CHEMBL413965 FELBINAC O=C(O)Cc1ccc(-c2ccccc2)cc1 "tensor([-0.0254, -0.0721, 0.5961, -0.1638, 0.0571, 0.0469, 0.3928, -0.1431, 0.0900, 0.1018, -0.0917, -0.0085, 0.1388, 0.0942, 0.2319, 0.1305, 0.0075, -0.0392, -0.1267, 0.2944, 0.3530, 0.4697, -0.2086, -0.2571, -0.0650, 0.1338, 0.0978, -0.4143, -0.0172, 0.3157, -0.0168, 0.0195])" CHEMBL414357 EXENATIDE CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O "tensor([-0.0008, 0.0198, 0.0938, 0.0872, 0.0132, -0.0661, 0.0098, 0.1241, 0.0766, 0.0567, -0.0283, 0.0324, -0.0069, -0.0077, -0.0451, -0.0045, -0.1034, -0.0425, -0.0752, -0.1045, -0.0210, -0.0693, 0.0399, -0.0208, 0.1051, 0.0393, -0.1140, 0.0495, 0.0294, 0.0459, -0.0994, -0.0749])" CHEMBL414804 OXALIPLATIN C1CCC(C(C1)[NH-])[NH-].C(=O)(C(=O)O)O.[Pt+2] "tensor([-0.3145, 0.0476, 0.0672, 0.4539, -0.0858, -0.1132, -0.4600, 0.2511, 0.4736, -0.3230, -0.3075, 0.1365, 0.5799, -0.0393, -0.4757, -0.1406, -0.3321, 0.5034, 0.0161, -0.4585, -0.3562, 0.6104, -0.2436, 0.0463, 0.3305, -0.7568, -0.4474, 0.4041, 0.3176, -0.1489, -3.5298, -0.0063])" CHEMBL415 CLOMIPRAMINE CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21 "tensor([-1.9770e-01, 9.1111e-02, 6.5582e-01, 3.8325e-01, 9.7512e-02, 2.6921e-02, 7.0400e-02, 4.1144e-01, 1.5678e-01, 1.9167e-01, -4.9328e-01, -6.3490e-02, 6.8231e-01, 8.2759e-02, -2.9371e-01, -1.5136e-01, -4.4147e-01, 3.2002e-01, -8.6758e-02, -3.9657e-01, -2.6582e-01, 8.8175e-01, -3.4689e-01, 3.0281e-02, -2.4266e-03, -6.3257e-01, -2.2382e-01, 2.9488e-01, 2.2521e-01, -2.9895e-01, -3.3852e+00, 1.1008e-01])" CHEMBL415606 DEGARELIX CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O "tensor([-0.0325, -0.0815, 0.4690, 0.0893, 0.0847, -0.0732, 0.2009, 0.1290, 0.1138, 0.0922, -0.1399, 0.0466, 0.1186, 0.0967, -0.1275, -0.0113, 0.0538, 0.0553, 0.0153, -0.2936, 0.1047, 0.1336, -0.1000, -0.0757, 0.0348, -0.1267, -0.0347, 0.0034, 0.2431, 0.2817, -0.4965, -0.0448])" CHEMBL416 METHOXSALEN COc1c2occc2cc2ccc(=O)oc12 "tensor([-1.5404e-01, 1.3076e-01, 2.2086e-01, 4.1667e-01, 1.7913e-01, 2.4885e-02, -2.5902e-01, 7.2770e-01, 1.2128e-01, 2.0872e-01, -9.0756e-01, -7.7159e-02, 8.1383e-01, 2.1598e-01, -3.6967e-01, -1.5286e-01, -5.4726e-01, 4.9687e-01, -1.5538e-01, -3.9101e-01, -7.5118e-01, 1.1233e+00, -4.3491e-01, -6.3381e-02, 1.6837e-02, -7.0035e-01, 3.4120e-04, 8.6719e-01, 5.8308e-01, -6.2128e-01, -4.6498e+00, 2.8054e-01])" CHEMBL416146 ETORICOXIB Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1 "tensor([-0.2822, -0.1174, 0.7587, 0.2619, 0.1152, -0.0562, -0.0435, 0.1649, 0.1967, 0.2614, -0.5200, -0.0033, 0.6930, 0.1788, -0.2462, -0.0251, -0.3679, 0.3627, -0.2305, -0.2577, 0.1667, 0.9488, -0.3699, -0.3362, 0.1895, -0.6874, -0.2033, 0.4399, 0.4703, 0.2917, -3.0340, 0.3465])" CHEMBL4164059 PITOLISANT HYDROCHLORIDE Cl.Clc1ccc(CCCOCCCN2CCCCC2)cc1 "tensor([-0.1364, -0.1199, -0.0429, 0.1745, 0.0192, 0.1223, -0.0683, 0.0328, -0.0971, -0.0202, 0.1267, -0.0103, 0.1350, -0.0973, -0.1052, 0.1179, -0.1450, 0.2594, 0.0386, -0.2970, -0.1439, 0.1215, -0.0511, 0.0558, 0.2498, -0.2552, -0.1925, 0.0820, -0.0620, -0.0684, -0.7401, 0.0968])" CHEMBL416898 CHLOROPHENOTHANE Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 "tensor([-0.1444, -0.1322, 0.1315, -0.3248, -0.1578, 0.0516, 0.1056, 0.0376, -0.3615, 0.1702, -0.4453, 0.1310, 0.2664, 0.0282, 0.1223, 0.0219, 0.0390, 0.1100, -0.0214, 0.1510, 0.1045, 0.1432, -0.0037, -0.2966, 0.1988, -0.0186, 0.1708, -0.2839, 0.0362, 0.3152, 0.0337, 0.1905])" CHEMBL416956 MEFLOQUINE OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1 "tensor([-0.0909, -0.0665, 0.1010, 0.1081, 0.1872, -0.0199, 0.0291, 0.1237, -0.0162, -0.0768, -0.2212, 0.0321, -0.0236, -0.1177, -0.1023, 0.0887, 0.0514, 0.0215, -0.0765, -0.1027, -0.0319, 0.1134, -0.0754, 0.0761, -0.0060, 0.0747, -0.0714, -0.2313, 0.0433, 0.1617, -0.4953, 0.0875])" CHEMBL417 EPIRUBICIN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 "tensor([ 2.4627e-02, 1.0409e-01, -1.3451e-01, 1.5074e-01, 2.1097e-01, 9.4575e-02, -7.4646e-02, 2.7749e-01, 1.2480e-01, 1.3162e-01, -2.7739e-01, -1.5163e-01, 3.8110e-01, 9.6655e-02, -1.6223e-01, -6.0436e-02, -2.7717e-01, 2.3119e-01, -1.5214e-03, -1.2887e-01, -6.6223e-02, 6.0666e-01, -6.4282e-02, -9.8753e-03, -8.1800e-02, -3.5672e-01, -1.1281e-01, 2.9024e-01, 8.8109e-02, -3.8579e-01, -1.7831e+00, 1.2910e-01])" CHEMBL418995 AMINEPTINE O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21 "tensor([-0.0074, 0.0747, 0.4948, 0.0351, -0.1242, 0.0289, 0.3753, -0.0320, 0.2015, 0.0678, -0.0269, -0.0661, 0.0657, -0.0626, 0.0549, 0.0810, -0.0474, -0.1243, -0.1610, 0.0134, 0.2982, 0.0499, -0.1127, -0.0030, -0.0673, 0.0721, -0.2143, -0.5005, -0.0266, 0.2034, 0.0082, -0.0024])" CHEMBL419 MAFENIDE NCc1ccc(S(N)(=O)=O)cc1 "tensor([-0.5464, 0.1592, 0.8987, 0.6386, 0.3563, -0.0212, 0.0589, 0.1500, 0.7511, -0.2236, -0.2204, 0.0437, 0.5115, 0.2182, -0.4816, -0.2769, -0.3197, 0.3409, -0.1257, -0.4072, 0.1021, 0.7031, -0.4061, -0.2124, 0.0505, -0.4595, 0.0608, 0.0211, 0.3009, 0.5864, -3.6802, 0.3207])" CHEMBL419213 LISINOPRIL NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.O.O "tensor([-0.2812, -0.0583, 0.1768, 0.3386, 0.0747, -0.0056, 0.1659, 0.1462, 0.2963, -0.0336, -0.0412, 0.0123, 0.0936, -0.0226, -0.2718, -0.0277, -0.0504, 0.1406, 0.0420, -0.3593, -0.0419, 0.2159, -0.1458, 0.0508, -0.0798, -0.1882, -0.0804, -0.0026, 0.2769, 0.2455, -1.3264, 0.0527])" CHEMBL42 CLOZAPINE CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1 "tensor([-0.0384, 0.0785, 0.2062, 0.1548, 0.0848, 0.0326, -0.2756, 0.3119, 0.0611, 0.1019, -0.5688, -0.0757, 0.5937, 0.0900, -0.1646, -0.0237, -0.2790, 0.3665, -0.0198, -0.3349, -0.6520, 0.8667, -0.3239, 0.0574, -0.1513, -0.5523, -0.1055, 0.5861, 0.2518, -0.3064, -3.2171, 0.1777])" CHEMBL420 GUANABENZ N=C(N)N/N=C/c1c(Cl)cccc1Cl "tensor([ 8.7479e-02, 1.4620e-01, 2.3563e-01, 9.9520e-02, 9.4273e-02, -7.4149e-02, 7.5991e-02, 1.5913e-01, 3.2536e-01, -2.3163e-01, -2.4797e-01, -9.6898e-02, 7.7548e-02, 1.1438e-01, -1.9887e-01, 7.9198e-03, -1.0869e-01, 2.7001e-04, -1.4460e-02, -2.9555e-02, 1.1538e-01, 2.9673e-01, 4.4960e-03, -1.6741e-02, -1.4356e-01, 2.3564e-01, 4.4507e-02, -2.9298e-01, 6.4269e-02, 1.8721e-01, -1.0586e+00, 7.4055e-02])" CHEMBL4208954 AMIKACIN SULFATE NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O "tensor([-0.2269, -0.0302, -0.1040, 0.1234, 0.1494, 0.0389, -0.1094, 0.1581, -0.0385, 0.0449, 0.0634, -0.1034, 0.0326, -0.2285, -0.2731, 0.0607, 0.0272, 0.0213, 0.1104, -0.0331, -0.1639, 0.1972, -0.0539, 0.0094, -0.0111, -0.2013, -0.1362, 0.0247, 0.1168, 0.0205, -0.7175, 0.0150])" CHEMBL421 SULFASALAZINE O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O "tensor([ 0.1209, -0.1480, 0.2182, -0.4407, 0.1272, -0.0214, 0.2066, 0.0331, -0.0897, 0.0477, -0.2265, 0.0132, 0.1278, 0.2026, -0.0875, -0.0964, 0.0680, -0.0669, 0.0072, 0.0763, -0.1830, -0.0132, -0.0069, -0.1570, -0.0809, 0.2433, 0.3563, 0.1080, -0.0100, -0.3678, 0.0767, 0.0383])" CHEMBL421701 DITHIAZANINE IODIDE CCN1/C(=C/C=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-] "tensor([ 0.0451, 0.2233, 0.0909, 0.1706, -0.0131, -0.2492, -0.2438, 0.3505, 0.0948, 0.2828, -0.4615, 0.2064, 0.4574, 0.2753, -0.3257, -0.0557, -0.2472, 0.1751, -0.0256, -0.2277, -0.3158, 0.5344, -0.0542, 0.1333, 0.0641, -0.2444, -0.0221, 0.5899, 0.1873, -0.2038, -2.7552, 0.1169])" CHEMBL422 TRIFLUOPERAZINE CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 "tensor([-0.0513, -0.0164, 0.2709, 0.2750, 0.1938, -0.0268, -0.0230, 0.3867, -0.0269, 0.1958, -0.3461, -0.0402, 0.5154, 0.1241, -0.2960, -0.1188, -0.3084, 0.2827, 0.1130, -0.3764, -0.5517, 0.5368, -0.2582, 0.1121, -0.0526, -0.3719, 0.0109, 0.5561, 0.1348, -0.7457, -2.6107, 0.0703])" CHEMBL423 BETAXOLOL CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 "tensor([-4.6322e-02, 2.0045e-01, 9.3971e-02, 3.4668e-01, 4.7801e-04, -6.8747e-02, -7.3025e-02, 4.9088e-01, 2.6721e-02, 2.1797e-01, -2.4431e-01, 1.8762e-01, 6.7736e-01, 9.8764e-02, -2.8890e-01, -5.9612e-02, -3.8950e-01, 3.8454e-01, -1.6415e-01, -5.8364e-01, -5.5819e-01, 7.7208e-01, -1.1124e-01, -1.1207e-02, 1.8982e-01, -6.0223e-01, -2.2786e-01, 7.0599e-01, 1.0971e-01, -4.6512e-01, -3.3737e+00, 1.4900e-01])" CHEMBL42336 METHIONINE CSCC[C@H](N)C(=O)O "tensor([-0.9224, 0.1307, -0.1348, 1.2295, -0.0568, -0.1008, -0.6341, 1.1062, 0.4813, 0.2324, -0.8987, -0.2834, 1.5099, 0.3326, -0.9359, -0.3763, -0.8748, 0.9537, -0.3345, -1.1851, -0.9893, 1.8705, -0.8139, 0.2215, 0.0093, -1.0512, -0.3792, 1.3569, 0.7123, -0.3407, -8.4393, 0.1338])" CHEMBL424 SALICYLIC ACID O=C(O)c1ccccc1O "tensor([ 0.0429, 0.0202, -0.1546, -0.4269, -0.1118, 0.0938, -0.0252, -0.0057, 0.0676, -0.0550, -0.1915, -0.1886, 0.0932, 0.2832, -0.0418, 0.0429, 0.2071, -0.2306, -0.1060, 0.2881, 0.0213, 0.1508, -0.0941, -0.1256, -0.0049, 0.6415, 0.1980, -0.3158, 0.1121, -0.0079, -0.1609, 0.0052])" CHEMBL42403 BORIC ACID OB(O)O "tensor([-6.3517e-01, 1.1987e-01, -5.3376e-01, 5.2086e-01, 3.8761e-01, 1.2292e-02, -6.6416e-01, -2.4796e-02, 1.0538e+00, -7.9605e-01, 9.6980e-02, -1.2820e-01, -1.8016e-01, -2.4823e-01, -4.5692e-01, -2.3115e-01, 3.2521e-01, -1.5452e-02, -4.6096e-01, -9.1356e-02, -3.1192e-03, 7.0099e-01, -2.0285e-01, -5.3510e-01, -1.3533e-01, 1.1877e+00, 2.3735e-01, -6.8372e-01, 7.0009e-03, 4.9989e-01, -4.2587e+00, 3.8812e-01])" CHEMBL425 OLSALAZINE O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O "tensor([-0.0440, -0.1788, 0.1071, -0.3237, 0.1576, 0.0377, 0.1386, 0.0508, -0.1685, 0.0121, -0.3033, -0.0310, 0.0902, 0.1328, -0.1276, -0.0287, -0.0007, -0.0310, 0.0164, 0.1073, -0.0405, 0.0935, 0.0496, -0.1468, 0.0404, 0.3429, 0.3384, 0.0358, -0.0205, -0.2798, 0.0633, 0.0707])" CHEMBL427 MECHLORETHAMINE CN(CCCl)CCCl "tensor([-8.7659e-01, 8.7583e-02, 2.6780e-03, 1.4555e+00, -5.1471e-02, -3.8741e-02, -8.6969e-01, 1.0943e+00, 6.5285e-01, 3.7023e-01, -7.4903e-01, -5.5435e-01, 1.6600e+00, 4.8944e-01, -7.2539e-01, -4.8636e-01, -1.0201e+00, 1.0349e+00, -5.2818e-01, -1.3045e+00, -1.0051e+00, 1.8474e+00, -8.0173e-01, 8.4356e-02, -1.6473e-03, -1.2028e+00, -7.0008e-01, 1.5853e+00, 6.1419e-01, -4.4745e-01, -9.6104e+00, 2.7189e-01])" CHEMBL427216 GLICLAZIDE Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1 "tensor([-0.3552, 0.0824, 0.7087, 0.4569, -0.0269, -0.2509, 0.0907, 0.3308, 0.3837, 0.3492, -0.3825, 0.0258, 0.6160, 0.2941, -0.4984, -0.1094, -0.5744, 0.4116, -0.2421, -0.5637, 0.0737, 0.7754, -0.4147, -0.1184, 0.2339, -0.4682, -0.3877, 0.3902, 0.3724, 0.2666, -3.3617, 0.1320])" CHEMBL428 TROVAFLOXACIN N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@H]12 "tensor([ 0.0284, 0.1407, 0.1414, 0.2016, 0.3528, 0.0195, -0.0566, 0.2109, 0.0106, -0.1602, -0.3656, 0.0109, 0.2038, -0.0472, -0.1335, -0.0170, -0.0603, 0.1663, 0.1283, -0.0314, -0.2687, 0.2815, -0.0817, 0.0065, -0.1323, -0.1290, 0.1527, 0.2016, 0.0732, -0.3614, -1.3370, 0.2759])" CHEMBL428647 PACLITAXEL CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C "tensor([-0.1969, 0.0482, 0.0171, 0.0205, -0.0223, -0.0448, -0.1040, 0.2213, 0.0840, 0.0758, -0.2864, -0.0533, 0.3203, 0.1296, -0.2253, -0.0139, -0.2142, -0.0400, -0.0334, -0.0316, -0.1122, 0.2042, -0.1920, 0.1183, 0.0729, -0.1459, -0.0583, 0.1883, 0.0967, 0.0469, -1.0647, 0.0069])" CHEMBL428880 CROMOLYN O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1 "tensor([ 7.3578e-02, -6.5286e-02, -9.6919e-02, -1.3588e-01, 1.3640e-01, -1.2041e-04, 1.2840e-01, 7.9624e-02, 8.9705e-03, 1.0083e-01, -2.3631e-01, 8.9104e-02, 1.8343e-02, 1.8775e-01, -5.3955e-02, -8.8838e-02, -2.9394e-02, 7.5426e-03, 3.9434e-02, 1.1598e-01, -9.5759e-03, -1.0920e-02, -1.6976e-01, -3.2417e-03, 6.4401e-02, 2.8285e-01, 2.2159e-01, 7.3980e-02, -2.5704e-02, -2.0493e-01, 9.1738e-02, 3.9216e-02])" CHEMBL429 LABETALOL CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1 "tensor([-0.2040, 0.0834, 0.5698, 0.4087, -0.0872, -0.1323, 0.1184, 0.3857, 0.2681, 0.1358, -0.4337, 0.0826, 0.7659, 0.2128, -0.3181, -0.0256, -0.3658, 0.2553, -0.1995, -0.3445, 0.0599, 0.8113, -0.2141, 0.0248, 0.0654, -0.6419, -0.3898, 0.2739, 0.3823, 0.2289, -3.0775, 0.1373])" CHEMBL4297064 MILNACIPRAN HYDROCHLORIDE CCN(CC)C(=O)C1(c2ccccc2)CC1CN.Cl "tensor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tensor([ 0.0134, 0.0703, -0.1181, 0.2057, 0.0056, 0.0419, 0.0387, 0.0818, -0.2834, 0.2278, -0.0153, 0.0057, -0.0525, -0.0086, -0.1302, 0.0726, -0.0118, -0.0209, 0.1843, -0.0687, -0.3059, 0.1664, 0.0813, 0.1021, 0.0626, -0.2721, -0.1102, 0.1002, 0.0385, -0.0383, -0.5708, 0.0949])" CHEMBL4297066 ELIGLUSTAT TARTRATE CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.O=C(O)C(O)C(O)C(=O)O "tensor([-1.0114e-01, -9.0066e-02, 4.2495e-02, 2.2555e-01, -6.5531e-02, -1.5785e-02, 1.8357e-03, 1.3889e-01, 2.4094e-02, 2.4412e-01, -2.1158e-02, 3.2123e-05, 2.0398e-01, 1.8385e-02, -1.8469e-01, 8.4650e-02, -9.6368e-02, 6.4800e-02, 1.0026e-02, -2.7348e-01, 2.8761e-02, 8.0571e-02, 1.2937e-01, 6.6144e-02, 6.7084e-02, -1.4288e-01, -1.5182e-01, 1.9802e-01, 2.1610e-02, 1.2858e-01, -1.1104e+00, 4.7664e-02])" CHEMBL4297067 FLUORESCEIN O=C1C=CC2C(=C1)Oc1cc(O)ccc1C21OC(=O)c2ccccc21 "tensor([-0.0007, -0.0475, 0.0329, -0.3598, 0.1248, 0.0258, 0.1733, 0.0980, -0.1122, 0.0290, -0.3183, 0.0580, 0.0287, 0.2075, -0.0278, -0.0419, -0.0311, -0.0811, -0.0261, 0.1559, -0.1108, 0.0973, -0.0841, -0.0596, 0.0301, 0.3135, 0.2727, 0.0027, 0.0529, -0.2664, 0.0696, 0.0688])" CHEMBL4297088 CHLORHEXIDINE GLUCONATE N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO "tensor([ 0.0744, -0.0069, 0.0766, -0.0979, 0.1488, -0.1978, -0.1133, 0.1093, -0.0394, -0.0219, -0.0509, -0.0739, -0.0954, -0.0755, -0.2076, 0.1052, -0.1857, -0.0259, -0.0663, -0.0014, -0.1710, 0.0899, 0.0989, 0.0319, 0.0450, 0.1920, -0.0753, -0.0063, -0.0666, -0.0635, -0.1051, -0.0903])" CHEMBL4297091 CODEINE SULFATE COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314.O.O.O.O=S(=O)(O)O "tensor([-2.4123e-01, 3.8940e-02, -1.8173e-02, 1.9271e-01, 1.8459e-01, 1.0334e-01, -2.7958e-01, 3.5135e-01, -5.7524e-04, 1.8026e-01, -2.5865e-01, -1.6589e-01, 1.0185e-01, 8.0523e-03, -2.4878e-01, 3.7409e-03, -8.4057e-02, 3.0782e-01, 7.9424e-02, -1.6137e-01, -2.4079e-01, 3.5627e-01, -3.3151e-01, 1.1941e-01, 5.9182e-02, -1.1352e-01, 2.3564e-03, 1.4822e-01, 5.1514e-02, -2.9132e-02, -1.2872e+00, -1.3160e-01])" CHEMBL4297109 OXITROPIUM BROMIDE CC[N+]1(C)[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21.[Br-] "tensor([-0.1869, 0.3847, 0.1166, -0.0330, -0.0463, -0.0336, -0.2253, 0.4152, -0.1143, 0.3771, -0.6351, 0.4254, 0.7509, 0.3115, -0.2134, -0.0445, -0.2004, 0.2383, -0.2675, -0.6166, -0.3130, 0.5023, -0.1596, 0.2196, 0.1040, -0.6088, -0.3739, 0.5283, 0.1626, 0.0922, -3.2110, 0.2813])" CHEMBL4297142 CASPOFUNGIN ACETATE CC(=O)O.CC(=O)O.CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O "tensor([-0.0221, 0.1347, -0.0014, 0.1327, -0.0295, -0.0357, -0.0788, 0.0705, 0.0221, 0.0871, -0.0387, -0.0604, 0.1061, 0.0669, -0.1859, 0.1024, -0.1672, 0.0337, -0.0786, -0.1810, -0.1157, 0.0961, 0.0229, 0.0020, 0.0042, -0.0699, -0.1209, 0.0991, -0.0263, 0.0327, -0.7611, -0.0440])" CHEMBL4297147 HALOPERIDOL LACTATE CC(O)C(=O)O.O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 "tensor([-0.1482, -0.1615, -0.0232, 0.2193, -0.0746, -0.0350, -0.2147, 0.2872, 0.0397, -0.0238, -0.3785, -0.0368, 0.5784, 0.1540, -0.2711, -0.0084, -0.2970, 0.2515, -0.0859, -0.2510, -0.2548, 0.5208, -0.0435, -0.0371, 0.1449, -0.3590, -0.1598, 0.5118, 0.0838, 0.0747, -2.2620, 0.1593])" CHEMBL4297161 CALCITONIN SALMON CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CO)N)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC2=CNC=N2)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)N4CCCC4C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CO)C(=O)NCC(=O)NC(C(C)O)C(=O)N5CCCC5C(=O)N)C(C)O)CO "tensor([-0.0109, -0.0457, -0.0239, 0.1127, 0.0606, -0.0933, 0.1068, 0.1490, 0.0996, 0.0558, -0.0916, 0.1245, -0.0953, 0.1574, -0.1803, 0.0047, 0.1546, 0.1078, 0.1142, -0.3995, -0.1492, -0.0876, -0.0693, 0.0362, 0.0306, 0.0463, -0.0023, 0.0919, 0.1225, 0.2052, -0.1781, -0.1352])" CHEMBL4297165 CHLOROQUINE HYDROCHLORIDE CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.Cl.Cl "tensor([-0.0218, 0.0750, -0.0847, 0.5024, -0.0739, -0.2124, -0.4230, 0.4326, 0.0863, 0.3360, -0.3494, 0.2248, 0.5389, 0.1327, -0.3195, 0.0266, -0.4593, 0.3068, -0.1372, -0.2510, -0.2134, 0.6241, -0.1243, 0.1674, 0.2457, -0.2745, -0.2443, 0.6307, 0.0741, 0.0046, -3.2547, 0.2012])" CHEMBL4297166 TEICOPLANIN CCCCCCCCCC(=O)NC1C(C(C(OC1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)C(C6C(=O)NC(C7=C(C(=CC(=C7)O)OC8C(C(C(C(O8)CO)O)O)O)C9=C(C=CC(=C9)C(C(=O)N6)NC(=O)C4NC(=O)C1C2=CC(=CC(=C2)OC2=C(C=CC(=C2)C(C(=O)NC(CC2=CC(=C(O3)C=C2)Cl)C(=O)N1)N)O)O)O)C(=O)O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)Cl)CO)O)O "tensor([ 2.6515e-02, -4.1751e-02, 5.5753e-02, 4.6209e-02, 1.5230e-01, -1.1234e-01, 4.6225e-02, 1.6817e-01, -4.9688e-03, 1.2347e-01, -2.2134e-01, 1.6255e-01, 5.6025e-02, 9.8733e-02, -1.1114e-01, -2.7781e-02, -1.5103e-01, 1.0579e-01, 2.0424e-04, -9.8070e-02, -3.2237e-02, 1.4461e-01, 8.8092e-03, -1.9451e-02, 1.2834e-01, -2.6091e-02, 2.7073e-02, 1.2279e-01, 5.0372e-02, 1.2133e-02, -4.3615e-01, 2.4669e-02])" CHEMBL4297185 DAROLUTAMIDE CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1 "tensor([-1.5994e-01, -1.1300e-01, 1.1572e-01, 3.8656e-01, -4.7976e-03, -1.4124e-01, -1.6169e-01, 3.9201e-01, -1.6306e-02, -9.1442e-02, -4.7248e-01, -5.6819e-03, 6.8378e-01, 8.5019e-02, -4.2398e-01, 2.4564e-02, -2.9746e-01, 2.6347e-01, -4.9572e-02, -3.1971e-01, -1.0736e-01, 6.1635e-01, 1.3755e-03, 1.3598e-03, 1.2779e-01, -3.5822e-01, -2.7742e-01, 4.3951e-01, 3.3444e-01, 6.0544e-02, -2.5519e+00, 2.2956e-01])" CHEMBL4297192 SIMETHICONE CO[Si](C)(C)O[Si](C)(C)C.O=[Si]=O "tensor([-0.5389, 0.2660, -0.0362, 0.6918, 0.1314, 0.0930, -0.8180, 0.6579, 0.4736, 0.0737, -0.3244, -0.3651, 1.2614, 0.3218, -0.6288, -0.2129, -0.5950, 0.8056, -0.1028, -0.7930, -0.6626, 1.4201, -0.3506, -0.2004, 0.0989, -0.1939, -0.1464, 0.6559, 0.5632, -0.3417, -5.7372, -0.0848])" CHEMBL4297212 SOLRIAMFETOL HYDROCHLORIDE Cl.NC(=O)OC[C@H](N)Cc1ccccc1 "tensor([-4.6764e-01, 3.8357e-01, 5.5452e-01, 1.8282e-01, -4.4977e-02, 6.7709e-02, 2.7448e-01, 1.0897e-01, 3.2244e-01, -1.3129e-01, 1.8563e-01, 1.0684e-01, 2.4429e-01, 9.6466e-02, -1.4543e-01, 3.6948e-03, -2.3068e-01, 1.2161e-01, -4.3639e-04, 9.4905e-02, 2.6784e-01, 4.4500e-01, -2.1018e-01, -4.2624e-02, 2.0206e-01, -2.9420e-01, -2.4511e-01, -2.5331e-01, 4.1925e-01, 2.0662e-01, -1.0832e+00, -5.6057e-02])" CHEMBL4297229 PRABOTULINUMTOXIN A 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL4297285 HEME ARGINATE CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C=C.C(CC(C(=O)O)N)CN=C(N)N.[Fe+2] "tensor([ 0.0243, -0.0485, 0.2141, 0.1262, 0.1709, 0.0277, 0.2232, 0.2141, 0.1439, 0.1705, -0.3255, -0.0222, 0.2734, 0.0709, -0.1728, -0.0876, -0.3375, 0.1877, 0.0160, -0.1793, 0.1170, 0.3901, 0.0897, -0.1096, 0.0667, -0.3364, -0.0982, 0.1113, 0.0195, -0.1929, -1.2273, 0.0835])" CHEMBL4297364 OXITROPIUM CC[N+]1(C)[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21 "tensor([-0.0895, 0.2681, 0.1702, 0.3039, -0.0437, -0.1389, -0.2771, 0.3714, 0.0125, 0.2774, -0.4202, 0.2038, 0.5857, 0.0943, -0.2497, 0.0616, -0.2723, 0.0175, -0.0714, -0.3312, -0.1814, 0.7189, -0.0310, 0.1453, 0.2497, -0.5636, -0.3769, 0.3779, 0.1657, 0.0361, -3.2563, 0.1544])" CHEMBL4297503 BALOXAVIR MARBOXIL COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O "tensor([-0.1236, 0.0976, 0.3384, 0.4223, 0.0862, -0.0142, 0.0558, 0.1222, 0.1729, 0.2077, -0.2334, -0.1620, 0.3151, 0.2689, -0.1630, -0.0766, -0.3392, 0.2121, 0.0327, -0.2285, -0.0031, 0.4653, -0.2467, 0.0312, 0.1380, -0.2277, -0.0902, 0.2811, 0.3071, -0.0390, -1.7553, 0.0621])" CHEMBL4297533 BREMELANOTIDE ACETATE CC(=O)O.CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O "tensor([-0.0188, 0.1227, 0.3555, 0.1033, -0.0396, -0.0770, 0.0992, 0.1904, 0.1633, 0.1649, -0.1477, 0.0428, 0.1412, 0.0322, -0.1405, 0.0748, -0.2410, 0.0288, -0.0592, -0.1288, 0.0310, 0.2035, -0.0331, 0.0680, 0.0472, -0.0841, -0.2040, -0.0132, 0.1023, 0.2205, -0.8845, -0.0138])" CHEMBL4297534 GLASDEGIB MALEATE CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1.O=C(O)/C=C\C(=O)O "tensor([-2.9320e-02, 6.2857e-02, 1.7197e-01, 8.8243e-02, 1.9935e-02, -1.4690e-01, -9.4040e-02, 3.5750e-01, 7.3141e-02, 2.2255e-02, -4.2460e-01, 1.0432e-03, 3.2760e-01, 1.8460e-01, -3.0254e-01, -4.4770e-02, -3.0414e-01, 2.3861e-01, 1.3352e-02, -2.6569e-01, -4.1847e-01, 5.0762e-01, -2.1014e-01, 7.7194e-02, -7.6886e-02, -1.3845e-01, 9.1304e-02, 4.6823e-01, 2.1895e-01, -4.0643e-01, -1.9615e+00, 9.1938e-02])" CHEMBL4297535 FISH OIL TRIGLYCERIDES 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL4297536 PATISIRAN SODIUM 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL4297537 INOTERSEN SODIUM CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)([O-])OC3CC(OC3COP(=S)([O-])OC4CC(OC4COP(=S)([O-])OC5C(OC(C5OCCOC)N6C=NC7=C6N=C(NC7=O)N)COP(=S)([O-])OC8C(OC(C8OCCOC)N9C=C(C(=O)NC9=O)C)COP(=S)([O-])OC1C(OC(C1OCCOC)N1C=C(C(=O)NC1=O)C)COP(=O)(OC1C(OC(C1OCCOC)N1C=C(C(=NC1=O)N)C)COP(=S)([O-])OC1C(OC(C1OCCOC)N1C=C(C(=O)NC1=O)C)CO)[S-])N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)([O-])OCC1C(CC(O1)N1C=C(C(=NC1=O)N)C)OP(=S)([O-])OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)([O-])OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)([O-])OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)([O-])OCC1C(C(C(O1)N1C=NC2=C(N=CN=C21)N)OCCOC)OP(=S)([O-])OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)OCCOC)OP(=S)([O-])OCC1C(C(C(O1)N1C=C(C(=NC1=O)N)C)OCCOC)OP(=S)([O-])OCC1C(C(C(O1)N1C=C(C(=NC1=O)N)C)OCCOC)OP(=S)([O-])OCC1C(C(C(O1)N1C=C(C(=NC1=O)N)C)OCCOC)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] "tensor([ 0.0756, 0.0542, -0.1296, 0.0686, 0.0171, -0.1179, -0.0166, 0.0520, -0.0315, 0.1194, 0.0337, 0.0640, -0.0474, 0.0329, -0.1160, -0.0684, -0.1617, 0.1113, 0.1376, -0.0898, -0.1435, 0.0800, -0.0099, 0.0249, 0.1563, 0.1472, -0.0041, 0.0553, 0.0386, -0.0019, 0.0280, -0.0241])" CHEMBL4297545 LUTETIUM OXODOTREOTIDE LU-177 CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NC(C(C)O)C(=O)O)O.[Lu+3] "tensor([-0.0034, -0.0334, 0.2156, 0.2357, 0.0384, -0.0556, 0.1129, 0.1057, 0.1219, 0.1276, 0.0072, 0.1054, 0.0935, 0.0883, -0.1189, -0.0246, -0.0739, 0.0896, 0.0906, -0.2587, 0.0114, 0.1594, -0.1372, 0.0306, 0.0756, -0.1505, -0.0943, 0.0542, 0.1027, 0.2038, -0.6105, -0.0358])" CHEMBL4297549 HUMAN C1-ESTERASE INHIBITOR 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL4297558 INOTUZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL4297573 TAGRAXOFUSP 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL4297620 SOLRIAMFETOL NC(=O)OC[C@H](N)Cc1ccccc1 "tensor([-0.5212, 0.3255, 0.5880, 0.4708, 0.1034, 0.0637, 0.2564, 0.3337, 0.6211, -0.2556, 0.0388, 0.0573, 0.3887, 0.1320, -0.4402, -0.2438, -0.4111, 0.1991, -0.1777, -0.1794, 0.0922, 0.7859, -0.3062, -0.0095, 0.0069, -0.4068, -0.1682, -0.1186, 0.3706, 0.2687, -3.1289, 0.2085])" CHEMBL4297723 CEMIPLIMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL4297727 CHOLINE MAGNESIUM TRISALICYLATE C[N+](C)(C)CCO.C1=CC=C(C(=C1)C(=O)O)[O-].C1=CC=C(C(=C1)C(=O)O)[O-].C1=CC=C(C(=C1)C(=O)O)[O-].[Mg+2] "tensor([-0.0858, -0.0376, -0.0430, 0.3954, 0.1969, -0.1989, -0.3435, 0.3270, 0.0576, 0.0420, -0.4299, 0.1127, 0.3349, 0.0773, -0.2127, -0.0490, -0.0586, 0.3324, 0.0675, -0.4099, -0.2007, 0.3666, -0.3761, 0.1028, 0.0036, -0.1437, 0.0649, 0.3446, 0.2512, 0.0218, -1.8494, 0.0591])" CHEMBL4297756 FREMANEZUMAB 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL4297802 PEGVALIASE COCCOCCCCCC(=O)NCCCCC(C(=O)O)N "tensor([-0.3240, -0.1472, -0.1744, 0.6872, -0.1045, 0.0267, -0.1705, 0.3895, 0.2810, 0.1670, -0.1957, -0.2139, 0.5082, 0.1257, -0.3751, -0.0830, -0.3533, 0.4162, -0.0930, -0.7529, -0.4659, 0.5743, -0.3198, 0.1155, 0.0232, -0.4831, -0.3734, 0.5959, 0.1609, -0.1443, -3.3998, 0.0372])" CHEMBL4297819 ROPEGINTERFERON ALFA-2B COCCOC(=O)NCCCCC(CCN1CCCC1C(=O)O)NC(=O)OCCOC "tensor([-0.2115, 0.0198, -0.1415, 0.4760, 0.0119, -0.0077, -0.2082, 0.2767, 0.1638, 0.1539, -0.0047, -0.1549, 0.2825, 0.1136, -0.3071, 0.0222, -0.3650, 0.3165, -0.0116, -0.6096, -0.3213, 0.5174, -0.2743, 0.1610, 0.2283, -0.2115, -0.2995, 0.4396, 0.0552, -0.1657, -2.3606, -0.0412])" CHEMBL4297852 CENEGERMIN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL4297862 BOTULINUM TOXIN TYPE A 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL4297955 FOLLITROPIN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL4298010 VELMANASE ALFA [Zn+2] "tensor([-1.2460, 0.0774, -0.2777, 1.5851, 1.0849, 0.6671, -0.0412, 0.3653, 0.4342, -0.0072, -1.1781, 1.0809, 1.6002, -0.2059, 1.1107, 0.5418, -1.3541, -0.1197, -0.6341, 1.1408, -1.3088, 2.4342, -1.6099, -0.0894, 1.4870, -0.0852, 0.0488, 0.2470, 1.1293, -1.1282, -3.0608, 0.1926])" CHEMBL4298110 FERRIC MALTOL CC1=C(C(=O)C=CO1)[O-].CC1=C(C(=O)C=CO1)[O-].CC1=C(C(=O)C=CO1)[O-].[Fe+3] "tensor([ 0.0374, -0.0079, 0.0924, 0.4343, 0.2553, 0.1352, -0.7065, 0.2688, 0.2240, 0.4060, -0.4203, 0.0482, 0.6903, 0.2292, -0.2029, -0.0618, -0.2280, 0.5339, -0.0089, -0.1122, -0.1264, 0.2766, -0.4003, 0.0254, 0.1367, -0.1604, -0.0308, 0.4304, 0.2114, -0.0874, -2.5259, 0.2537])" CHEMBL4298126 VON WILLEBRAND FACTOR HUMAN 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL4298150 SIPONIMOD FUMARATE CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1.CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1.O=C(O)/C=C/C(=O)O "tensor([-0.2178, 0.0466, 0.3632, 0.3332, -0.0194, 0.0157, 0.2576, 0.1258, -0.0899, 0.1900, -0.1367, 0.1872, 0.1523, -0.0266, -0.1814, 0.0261, -0.1521, 0.0387, -0.0468, -0.0587, 0.2727, 0.2879, -0.0597, 0.1031, 0.1239, -0.1312, -0.0979, -0.0727, 0.0430, 0.2475, -0.9244, 0.0817])" CHEMBL429910 DAPAGLIFLOZIN CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 "tensor([-0.1923, 0.0574, 0.5516, 0.2412, -0.0225, 0.0326, 0.1435, 0.3683, -0.1725, 0.2209, -0.4249, 0.1809, 0.6066, 0.0122, -0.2305, 0.0338, -0.2760, 0.1203, -0.1138, -0.0800, -0.0864, 0.7165, -0.0549, 0.0079, 0.0312, -0.6305, -0.1463, 0.4399, 0.0915, -0.1634, -2.7001, 0.2041])" CHEMBL43 AMSACRINE COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12 "tensor([ 0.1151, 0.0609, 0.2914, -0.0566, 0.1063, -0.0231, -0.1462, 0.2887, 0.2043, 0.0531, -0.6082, -0.0555, 0.5843, 0.2214, -0.1955, -0.1020, -0.1541, 0.2356, -0.0248, -0.1751, -0.5194, 0.6592, -0.1918, -0.0551, -0.2401, -0.4396, 0.0840, 0.5854, 0.2677, -0.5189, -2.5885, 0.1148])" CHEMBL430 GEMIFLOXACIN CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN "tensor([-0.0383, 0.2497, 0.0919, 0.4021, 0.2964, -0.0867, -0.3383, 0.4382, 0.0832, 0.1639, -0.5607, -0.0363, 0.4938, 0.1000, -0.1317, 0.0162, -0.3533, 0.3311, -0.0445, -0.3305, -0.4069, 0.5061, -0.2834, 0.1320, 0.0905, -0.2247, -0.1372, 0.4419, 0.1046, -0.3805, -2.5991, 0.0727])" CHEMBL4301175 FERRIC AMMONIUM CITRATE C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.N.[Fe+3] "tensor([-0.0889, -0.2388, 0.1997, 0.6124, -0.0281, 0.3067, -0.2388, 0.2476, 0.5424, 0.1609, -0.5031, 0.1834, 0.7613, 0.2651, -0.7575, -0.3067, -0.1936, 0.4405, -0.0514, -0.1489, -0.3920, 0.5206, 0.2305, 0.2883, 0.2971, -1.0611, -0.3154, 0.8003, 0.2289, -0.0529, -4.0155, -0.2436])" CHEMBL4302409 LUTETIUM OXODOTREOTIDE 0 "tensor([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.])" CHEMBL4302512 THALLOUS CHLORIDE Cl[Tl] "tensor([-0.1457, 0.5340, -1.0197, -1.0864, -2.2353, -0.2580, -0.5425, -0.1417, -1.4374, 3.2296, -1.1861, -0.6039, 1.3210, 0.4068, 1.0101, 0.3809, 0.0934, 0.7326, 0.8732, 0.5238, 0.6773, -0.1667, 0.9470, -1.4581, 0.4215, 1.9071, 0.0661, -1.2558, -0.1233, -0.4585, -1.3397, 0.1872])" CHEMBL43064 CINNARIZINE C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1 "tensor([ 0.0601, 0.2012, 0.4762, 0.0309, 0.0332, 0.0081, 0.1579, -0.0172, 0.1457, -0.1141, 0.0013, 0.1553, 0.2959, 0.2467, 0.0789, 0.0578, -0.0389, 0.1142, 0.1493, 0.0032, 0.0617, 0.2303, -0.2683, 0.0558, 0.0527, -0.3513, -0.1812, -0.2234, 0.2243, 0.2308, -0.8085, 0.0016])" CHEMBL431 SPIRAPRIL CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2 "tensor([-0.1710, 0.0679, 0.2640, 0.4710, -0.1296, -0.1173, 0.0043, 0.3265, 0.1430, 0.2668, -0.1826, 0.0661, 0.5534, 0.1908, -0.1912, 0.0085, -0.2021, 0.0869, -0.0600, -0.2918, -0.0151, 0.3714, -0.1520, 0.1263, 0.0589, -0.3135, -0.2127, 0.4728, 0.1973, 0.0949, -2.4448, 0.1318])" CHEMBL43128 PRIMAQUINE PHOSPHATE COc1cc(NC(C)CCCN)c2ncccc2c1.O=P(O)(O)O.O=P(O)(O)O "tensor([-1.0443e-01, 4.7542e-02, -5.0529e-03, 3.2681e-01, -1.9349e-03, -8.3996e-02, -4.2817e-01, 4.1280e-01, 1.9717e-01, 4.0555e-02, -3.9455e-01, -1.8014e-01, 5.2888e-01, 9.8979e-02, -3.0741e-01, 9.0253e-03, -2.9743e-01, 2.7100e-01, -9.7354e-02, -2.7865e-01, -3.4028e-01, 5.2170e-01, -2.0536e-01, -1.7179e-03, 1.1301e-01, -2.0384e-01, -2.2166e-01, 3.1915e-01, 2.0487e-01, -1.0089e-01, -2.5131e+00, -2.1441e-02])" CHEMBL433 VALPROATE SODIUM CCCC(CCC)C(=O)[O-].[Na+] "tensor([-0.2651, 0.0334, -0.0777, 0.7339, -0.5047, -0.1818, -0.5515, 0.7932, 0.2190, 0.4064, -0.8897, 0.2411, 1.2252, 0.3387, -0.7800, 0.1418, -0.4855, 0.5197, -0.2293, -0.7636, -0.4064, 1.3372, -0.1571, 0.3672, 0.0698, -0.9906, -0.5259, 1.3213, 0.5171, -0.1093, -7.2719, 0.4452])" CHEMBL434 ISOPROTERENOL CC(C)NCC(O)c1ccc(O)c(O)c1 "tensor([-0.2303, 0.1305, 0.2662, 0.4946, -0.1224, -0.1817, -0.2050, 0.5600, 0.3474, 0.1762, -0.5971, 0.0420, 1.1616, 0.3968, -0.4927, -0.1298, -0.5500, 0.4903, -0.3559, -0.6569, -0.2108, 1.1751, -0.1631, -0.0345, 0.1286, -0.8176, -0.4162, 0.8881, 0.4642, 0.0903, -5.0277, 0.2978])" CHEMBL434200 TERTATOLOL CC(C)(C)NCC(O)COc1cccc2c1SCCC2 "tensor([-0.0991, 0.0847, 0.1314, 0.3332, 0.1336, -0.0889, -0.1565, 0.4692, 0.1717, 0.3329, -0.3740, -0.0307, 0.7372, 0.2852, -0.4851, -0.1885, -0.3700, 0.3058, 0.0054, -0.5578, -0.5626, 0.7179, -0.1348, -0.0416, 0.0409, -0.4923, -0.2330, 0.7896, 0.2622, -0.5099, -3.7425, 0.0610])" CHEMBL434394 NEBIVOLOL OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1 "tensor([-0.0679, 0.0502, 0.7191, 0.0313, 0.2045, -0.0285, 0.4268, 0.0355, 0.1199, 0.0356, -0.0134, 0.1543, -0.0069, -0.0321, -0.0302, -0.0219, -0.0904, -0.0057, -0.2008, -0.2723, 0.1933, 0.2176, -0.0415, -0.2096, 0.0900, -0.0963, -0.0186, -0.3909, 0.1030, 0.4716, -0.4392, 0.0868])" CHEMBL43452 POMALIDOMIDE Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O "tensor([-0.4345, 0.0942, -0.0205, 0.2559, 0.2491, 0.1016, -0.1723, 0.1394, 0.3580, -0.2469, -0.2843, -0.0150, 0.2339, 0.0873, -0.3078, -0.1730, -0.0977, 0.1774, 0.0389, -0.1243, -0.2046, 0.3062, -0.1575, 0.0717, 0.0050, -0.0974, -0.0340, 0.2595, 0.0769, -0.1797, -2.1443, 0.2184])" CHEMBL435 HYDROCHLOROTHIAZIDE NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O "tensor([ 0.1106, 0.0201, 0.2368, 0.1653, 0.3108, -0.0725, 0.1229, 0.3208, 0.2787, -0.2735, -0.2340, 0.0176, 0.4248, 0.1066, -0.4499, -0.1510, -0.3932, 0.3738, -0.0081, -0.3351, -0.4300, 0.3790, 0.1688, -0.0551, -0.2114, -0.0855, 0.2075, 0.5228, 0.0335, -0.6365, -2.4952, 0.2841])" CHEMBL435966 NIMORAZOLE O=[N+]([O-])c1cncn1CCN1CCOCC1 "tensor([ 0.0154, 0.0364, -0.1601, 0.2722, 0.0878, -0.1431, -0.1175, -0.0495, -0.1090, 0.1885, 0.3635, -0.1072, -0.0173, -0.0745, 0.0269, 0.0979, -0.0899, -0.0076, 0.1040, -0.1492, -0.0217, 0.1009, -0.0335, -0.0174, 0.1529, 0.5739, 0.0052, -0.1503, -0.2537, -0.0730, -0.0301, -0.0971])" CHEMBL436 TOLRESTAT COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F "tensor([-0.3233, 0.0036, 0.0903, 0.3780, 0.1629, 0.0289, -0.1756, 0.4662, 0.0783, 0.0542, -0.5862, -0.0845, 0.6432, 0.2053, -0.3017, -0.1643, -0.2608, 0.2858, -0.0235, -0.2054, -0.3673, 0.7309, -0.2398, 0.0836, -0.0474, -0.4280, -0.0899, 0.6288, 0.2919, -0.5632, -3.0210, 0.0898])" CHEMBL437 SULFATHIAZOLE Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 "tensor([-0.1045, 0.0390, 0.2588, 0.1216, 0.2919, 0.0218, -0.0973, 0.2720, 0.3526, -0.2169, -0.2619, 0.0620, 0.3585, 0.0313, -0.3614, -0.1795, -0.1670, 0.2580, 0.0882, -0.1241, -0.5630, 0.3886, -0.2272, -0.1635, -0.1861, -0.2392, 0.2713, 0.3857, 0.2747, -0.3747, -2.7177, 0.3510])" CHEMBL43708 IMIPENEM C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12.O "tensor([-0.3934, 0.1940, -0.0648, 0.4568, 0.1269, -0.2092, -0.3815, 0.4502, 0.1388, 0.1524, -0.5193, -0.1158, 0.7504, 0.2561, -0.4636, 0.0850, -0.4083, 0.5970, -0.3001, -0.6052, -0.1661, 0.5839, -0.4260, 0.1007, -0.1204, -0.0853, -0.2405, 0.7910, 0.4101, -0.2088, -3.4723, 0.2277])" CHEMBL437765 RIFAMYCIN CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C "tensor([ 0.0120, 0.0364, -0.0620, 0.0725, 0.2665, -0.0688, 0.0044, 0.1157, 0.0679, 0.0423, -0.3438, -0.0762, 0.2897, 0.1858, -0.1841, 0.0683, -0.2171, 0.1546, -0.0229, -0.1455, -0.1371, 0.3210, -0.0106, -0.0243, -0.0332, -0.2267, -0.0775, 0.2636, 0.0460, -0.2336, -1.2847, -0.0244])" CHEMBL438 SULFAMERAZINE Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1 "tensor([-1.0051e-01, 3.9766e-02, 1.1718e+00, 2.7935e-01, 8.0458e-02, -2.5139e-01, 3.5539e-01, 4.4343e-01, 3.0324e-01, 3.8527e-01, -7.8281e-01, 9.5163e-02, 9.7554e-01, 3.1157e-01, -4.9016e-01, -1.1297e-01, -7.5095e-01, 4.6960e-01, 2.6868e-03, -4.3865e-01, -1.0663e-01, 9.7796e-01, -4.4751e-01, -1.0926e-01, -6.0946e-02, -6.3119e-01, -3.6297e-01, 4.7337e-01, 4.7224e-01, -1.8713e-01, -4.1341e+00, 2.9791e-01])" CHEMBL439 SULFADIAZINE Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 "tensor([-0.0955, 0.0306, 0.2543, 0.0762, 0.2724, 0.0138, -0.1032, 0.2325, 0.3528, -0.1875, -0.2545, 0.0655, 0.3451, 0.0545, -0.3482, -0.2029, -0.1005, 0.2157, 0.0610, -0.0811, -0.5341, 0.3553, -0.2490, -0.1337, -0.1881, -0.2431, 0.2421, 0.3686, 0.2767, -0.3620, -2.5529, 0.3210])" CHEMBL439849 VILAZODONE N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1 "tensor([ 0.0286, -0.0956, 0.0186, -0.1441, 0.0606, 0.1267, 0.0989, -0.0082, -0.2455, 0.0362, -0.1369, -0.0125, 0.0053, -0.1652, -0.0013, 0.1379, -0.0165, 0.0682, 0.0891, -0.0088, -0.1726, 0.1386, 0.0233, -0.0415, 0.0505, 0.0806, 0.0571, -0.0407, -0.1445, -0.1275, 0.0956, 0.0742])" CHEMBL440 THIAMYLAL C=CCC1(C(C)CCC)C(=O)N=C(S)NC1=O "tensor([-0.2998, 0.0878, 0.1314, 0.4036, 0.0752, 0.0353, -0.3366, 0.3759, 0.3442, 0.0311, -0.5334, 0.0497, 0.4610, 0.2525, -0.2630, -0.1126, -0.3407, 0.3698, -0.1400, -0.2961, -0.3915, 0.3549, -0.2140, 0.0709, 0.3568, -0.4409, -0.4887, 0.5338, 0.1701, -0.2523, -2.6157, 0.0225])" CHEMBL441 THIOPENTAL CCCC(C)C1(CC)C(=O)NC(=S)NC1=O "tensor([-0.1822, 0.0867, -0.0253, 0.5547, -0.2526, -0.2092, -0.4508, 0.6335, 0.2130, 0.3053, -0.7598, 0.1786, 0.8447, 0.3120, -0.6177, 0.1200, -0.4457, 0.3993, -0.1657, -0.4134, -0.2299, 0.9035, -0.1568, 0.3073, 0.1066, -0.4104, -0.2825, 1.0458, 0.2675, -0.0657, -4.9437, 0.2461])" CHEMBL441738 AFAMELANOTIDE CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C "tensor([ 0.0039, -0.0383, 0.3226, 0.1040, 0.0237, -0.0935, 0.1483, 0.1588, 0.0986, 0.1096, -0.1061, 0.0654, 0.0999, 0.0299, -0.1057, 0.0348, -0.0241, 0.0074, -0.0043, -0.2489, 0.0661, 0.0836, -0.0187, 0.0047, 0.0300, -0.0780, -0.1211, 0.0269, 0.2045, 0.2144, -0.5290, -0.0346])" CHEMBL442 ERGOTAMINE CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 "tensor([-0.1588, 0.0678, 0.2058, 0.1239, 0.0748, -0.0867, 0.0394, 0.1409, 0.1162, 0.1646, -0.3896, 0.0373, 0.3503, 0.1587, -0.3825, -0.1492, -0.2067, 0.2522, -0.0869, -0.3206, -0.0702, 0.3441, -0.0871, 0.0079, 0.1009, -0.3567, -0.0580, 0.1651, 0.0506, 0.1029, -1.6182, -0.0939])" CHEMBL443 SULFAMETHOXAZOLE Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 "tensor([-0.2122, -0.0531, 1.3378, 0.3619, 0.1080, -0.2463, 0.3733, 0.4400, 0.2322, 0.3675, -0.7654, 0.0542, 1.0641, 0.2610, -0.5968, -0.1086, -0.8347, 0.5290, -0.0546, -0.4712, -0.0572, 1.0993, -0.3846, -0.2885, 0.0725, -0.6646, -0.2280, 0.5999, 0.4736, -0.2255, -4.3594, 0.3322])" CHEMBL443052 TAVABOROLE OB1OCc2cc(F)ccc21 "tensor([-0.5796, 0.0608, 0.7118, 0.2535, 0.2394, 0.1060, 0.4888, -0.0642, 0.3462, -0.1669, 0.0583, 0.0055, 0.1012, -0.0366, -0.0783, -0.1782, -0.0688, -0.0156, -0.2825, -0.0621, 0.5929, 0.5120, -0.2876, -0.3302, 0.0179, 0.1229, 0.0667, -0.5160, 0.1804, 0.6734, -1.3962, 0.2993])" CHEMBL44354 CEFTAZIDIME CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O "tensor([-0.0751, 0.0964, -0.0330, 0.2591, 0.1692, -0.0970, -0.3260, 0.2909, 0.0738, 0.1517, -0.4655, 0.0244, 0.4141, 0.1431, -0.1729, 0.0130, -0.2811, 0.1885, 0.0503, -0.3168, -0.2325, 0.3161, -0.2572, 0.1396, 0.1585, -0.0688, -0.1577, 0.4311, 0.0708, -0.0069, -1.9335, 0.0933])" CHEMBL443605 HEXYLRESORCINOL CCCCCCc1ccc(O)cc1O "tensor([-0.2730, -0.0089, 0.8890, 0.7034, -0.3379, -0.0917, -0.0606, 0.4683, 0.2823, 0.4656, -0.7469, 0.0084, 1.0952, 0.2806, -0.5539, 0.2016, -0.5000, 0.3177, -0.3081, -0.5911, 0.1549, 1.1277, -0.1008, 0.1287, 0.1077, -0.9353, -0.5004, 0.8115, 0.4094, 0.2481, -5.7020, 0.4350])" CHEMBL444 BARBITAL CCC1(CC)C(=O)NC(=O)NC1=O "tensor([-0.2408, 0.1507, 0.1657, 0.7337, -0.2652, -0.2239, -0.6903, 0.7576, 0.2708, 0.3531, -0.9097, 0.0761, 1.1386, 0.4299, -0.6321, 0.1243, -0.4897, 0.3315, -0.1429, -0.3555, -0.2854, 1.0142, -0.0174, 0.2790, 0.1122, -0.4962, -0.4214, 1.3389, 0.2814, -0.1407, -6.1233, 0.2748])" CHEMBL444186 RAZOXANE CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 "tensor([-0.2455, 0.1420, 0.0076, 0.7351, -0.1741, -0.1695, -0.4436, 0.5559, 0.3009, 0.2087, -0.2838, -0.0673, 0.7678, 0.3465, -0.4115, -0.1047, -0.5451, 0.2787, -0.0898, -0.3890, -0.3886, 0.7326, -0.1085, 0.0378, 0.2124, -0.3538, -0.4009, 1.0126, 0.3031, -0.1447, -3.9180, 0.1091])" CHEMBL444633 RIFABUTIN CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O "tensor([ 0.0583, 0.0928, -0.1232, 0.1278, 0.2185, -0.0738, 0.0105, 0.0978, 0.0840, 0.0812, -0.2291, -0.0754, 0.2048, 0.1688, -0.1311, 0.0526, -0.2169, 0.1502, -0.0070, -0.1544, -0.1296, 0.2396, -0.0368, 0.0241, -0.0119, -0.1600, -0.1082, 0.2048, -0.0045, -0.1888, -1.0347, -0.0447])" CHEMBL445 NORTRIPTYLINE CNCCC=C1c2ccccc2CCc2ccccc21 "tensor([-0.2087, 0.1424, 0.4359, 0.3404, -0.1818, -0.1087, 0.0118, 0.5218, 0.4324, -0.0509, -0.5826, 0.0325, 0.8362, 0.2256, -0.3808, -0.2401, -0.3423, 0.2878, -0.3647, -0.3780, -0.1052, 0.8513, -0.3638, 0.0513, -0.0417, -0.7564, -0.4400, 0.2873, 0.4531, 0.1103, -3.7441, 0.1567])" CHEMBL446 SULFAMETHAZINE Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 "tensor([-0.1658, 0.0164, 1.1877, 0.2733, 0.1038, -0.2235, 0.3186, 0.3930, 0.1989, 0.3350, -0.7874, 0.0415, 0.9417, 0.2319, -0.4877, -0.0570, -0.7337, 0.4886, -0.0482, -0.4329, -0.1097, 0.9697, -0.3759, -0.2111, 0.0627, -0.5716, -0.2357, 0.5077, 0.4510, -0.1261, -3.8823, 0.3235])" CHEMBL446061 TROLAMINE OCCN(CCO)CCO "tensor([ 9.4386e-03, -8.8632e-02, -1.8733e-01, 5.7260e-01, 1.8550e-01, -2.0763e-02, 2.2728e-02, 5.3437e-02, 1.9923e-01, -4.1397e-02, 5.9257e-01, -1.7785e-01, 8.3577e-04, -1.8439e-01, -2.0663e-01, 3.1948e-02, -4.3092e-03, 1.9610e-01, -3.2112e-02, -6.7047e-01, -1.2436e-01, 5.6464e-02, -1.3079e-01, 4.7089e-02, -1.4605e-01, 4.0471e-01, -8.8275e-02, -5.4741e-02, -2.8753e-01, -9.1809e-02, -1.5882e+00, 9.9122e-02])" CHEMBL44618 CHLOROFORM ClC(Cl)Cl "tensor([ 0.2040, 0.2674, -0.5788, -0.4626, -0.9234, -0.3632, -0.4652, 0.0594, -0.6858, 1.8832, -0.9520, 0.1255, 0.6424, 0.0405, 0.6856, 0.0088, -0.1838, 0.5024, 0.2475, 0.4827, 0.1331, -0.1347, 0.3896, -0.8793, 0.3094, 0.9326, 0.1850, -0.7497, -0.2897, 0.1045, -0.5882, 0.2461])" CHEMBL44657 ETOPOSIDE COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O "tensor([-0.1692, -0.0559, 0.1541, 0.3158, 0.2440, 0.0932, 0.1681, 0.1348, -0.1251, 0.2637, -0.3501, -0.0096, 0.3383, 0.1178, -0.0598, -0.1232, -0.4069, 0.1548, 0.0195, -0.2218, -0.3139, 0.3856, 0.0370, -0.1149, 0.1019, -0.3868, 0.0630, 0.4512, 0.0967, -0.3931, -1.6047, 0.0749])" CHEMBL447 SECOBARBITAL C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O "tensor([-0.2459, 0.0565, 0.1695, 0.3838, 0.0881, 0.0086, -0.3715, 0.4174, 0.3625, 0.0191, -0.5259, 0.0824, 0.4333, 0.2017, -0.3111, -0.0698, -0.3375, 0.3636, -0.1124, -0.2972, -0.4269, 0.3626, -0.1679, 0.0424, 0.3582, -0.4534, -0.4832, 0.5221, 0.1886, -0.2132, -2.6189, -0.0138])" CHEMBL447629 MITOBRONITOL O[C@H](CBr)[C@@H](O)[C@H](O)[C@H](O)CBr "tensor([-0.0256, 0.0647, 0.0290, 0.0777, 0.4153, -0.0545, -0.0360, 0.2673, 0.0298, -0.0895, -0.0459, -0.1380, -0.0676, -0.1124, -0.1899, -0.0618, 0.3866, -0.1787, -0.1664, -0.2157, -0.3528, 0.0787, 0.0918, -0.1019, -0.2407, 0.1371, -0.0903, -0.1697, 0.0477, 0.1361, -1.2334, 0.0277])" CHEMBL447868 SODIUM SALICYLATE O=C([O-])c1ccccc1O.[Na+] "tensor([ 0.0547, 0.0211, -0.1166, -0.4030, -0.1366, 0.0594, -0.0858, -0.0611, 0.0808, -0.0825, -0.1908, -0.1666, 0.0426, 0.1915, -0.0777, 0.0435, 0.2037, -0.2189, -0.0547, 0.1759, 0.0064, 0.0984, -0.0986, -0.0912, -0.0442, 0.5079, 0.2056, -0.3084, 0.1286, -0.0086, -0.1132, -0.0236])" CHEMBL448 PENTOBARBITAL CCCC(C)C1(CC)C(=O)NC(=O)NC1=O "tensor([-0.1785, 0.0848, -0.0243, 0.5522, -0.2504, -0.2096, -0.4540, 0.6341, 0.2102, 0.3044, -0.7601, 0.1804, 0.8429, 0.3095, -0.6140, 0.1221, -0.4450, 0.3997, -0.1651, -0.4123, -0.2352, 0.9069, -0.1543, 0.3046, 0.1076, -0.4146, -0.2841, 1.0394, 0.2671, -0.0612, -4.9452, 0.2467])" CHEMBL44884 ETHAMBUTOL CC[C@@H](CO)NCCN[C@@H](CC)CO "tensor([ 1.7529e-01, 3.0699e-01, -4.6038e-03, 7.9926e-01, -3.9719e-01, -2.3007e-01, -5.3534e-01, 5.0931e-01, 1.4734e-01, 8.8493e-02, -4.1878e-01, -8.1870e-02, 9.4606e-01, 2.6384e-01, -6.1599e-01, 2.5229e-01, -2.2619e-01, 5.2416e-01, 4.6808e-03, -8.5662e-01, -3.1211e-02, 1.1607e+00, 1.3110e-01, 1.9299e-01, -1.4572e-01, -5.8436e-01, -6.2643e-01, 1.1393e+00, 4.7343e-01, -3.1009e-01, -5.6467e+00, 5.0502e-01])" CHEMBL449 BUTABARBITAL CCC(C)C1(CC)C(=O)NC(=O)NC1=O "tensor([-0.1831, 0.1313, -0.0137, 0.5733, -0.2528, -0.2370, -0.4962, 0.6838, 0.2171, 0.3117, -0.8221, 0.2257, 0.9158, 0.3581, -0.6475, 0.1007, -0.4665, 0.4234, -0.1680, -0.3990, -0.2499, 0.9965, -0.1706, 0.3100, 0.1162, -0.4275, -0.2619, 1.1217, 0.3037, -0.0546, -5.2778, 0.2614])" CHEMBL45 MELATONIN COc1ccc2[nH]cc(CCNC(C)=O)c2c1 "tensor([-0.1962, 0.1017, 0.3534, 0.1909, 0.1453, 0.0478, -0.2938, 0.5726, 0.1373, 0.0229, -0.7614, -0.1316, 0.7952, 0.0207, -0.4868, -0.0447, -0.6319, 0.5465, -0.2318, -0.4585, -0.6815, 1.1157, -0.2337, -0.0537, 0.1004, -0.5718, -0.1871, 0.8147, 0.1746, -0.6935, -4.3791, 0.1362])" CHEMBL450 METHARBITAL CCC1(CC)C(=O)NC(=O)N(C)C1=O "tensor([-0.2919, 0.2225, 0.1013, 0.6675, -0.2385, -0.1304, -0.6020, 0.6827, 0.2458, 0.3521, -0.8279, 0.0669, 1.0912, 0.3974, -0.5355, 0.1010, -0.4538, 0.3040, -0.2009, -0.3012, -0.2045, 0.9281, -0.0650, 0.2652, 0.1422, -0.4716, -0.4062, 1.2954, 0.2684, -0.1963, -5.6537, 0.2990])" CHEMBL45029 MEPHOBARBITAL CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O "tensor([-0.1833, 0.0622, 0.0257, 0.2801, -0.2677, -0.0460, -0.4138, 0.5754, 0.1876, 0.1057, -0.6836, 0.0557, 0.9073, 0.4564, -0.4629, 0.0661, -0.2115, 0.1764, -0.0901, -0.1959, -0.1571, 0.7671, -0.0668, 0.2098, 0.1208, -0.4799, -0.3426, 0.9390, 0.3237, -0.1143, -4.3702, 0.2380])" CHEMBL450449 TRABECTEDIN COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4 "tensor([ 0.0062, 0.1537, 0.1562, 0.3141, 0.2417, 0.0195, 0.1942, 0.1673, 0.0884, 0.1983, -0.2757, -0.0453, 0.3400, 0.1140, -0.0880, -0.0940, -0.3595, 0.1740, 0.0093, -0.1600, 0.1092, 0.3571, 0.0603, -0.1066, 0.1206, -0.3069, -0.0235, 0.1640, 0.0667, -0.2435, -1.2194, 0.0062])" CHEMBL450895 NYSTATIN C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2 "tensor([-0.0365, 0.2440, -0.0970, 0.0634, 0.0202, -0.0973, -0.0856, 0.2486, -0.1349, 0.1564, -0.1002, 0.1008, -0.0123, -0.0073, -0.2318, 0.0101, -0.1631, 0.0918, -0.0576, -0.2587, -0.3593, 0.3478, -0.0736, 0.0065, 0.0152, -0.2609, -0.1313, 0.0858, 0.2310, 0.0147, -0.9837, 0.1103])" CHEMBL451 CHLORDIAZEPOXIDE CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1 "tensor([-0.2869, 0.0472, 0.2525, 0.0686, 0.0290, -0.0702, -0.2551, 0.5607, 0.1005, -0.1319, -0.7020, -0.0671, 0.7905, 0.1969, -0.4085, -0.1128, -0.3203, 0.2521, -0.2870, -0.3101, -0.3858, 0.7077, -0.2629, 0.0553, 0.0205, -0.5353, -0.1412, 0.6906, 0.3914, -0.5934, -3.5115, 0.1981])" CHEMBL451887 CARFILZOMIB CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 "tensor([ 0.0241, 0.1221, 0.3462, 0.3100, 0.0103, -0.1756, 0.1109, 0.1374, 0.1678, 0.0995, -0.0805, 0.0722, 0.3099, 0.0626, -0.0840, 0.0258, -0.1850, 0.1343, -0.0666, -0.2742, -0.0286, 0.4521, -0.0466, 0.0182, 0.0922, -0.2105, -0.1887, 0.0891, 0.2495, 0.1712, -1.3135, 0.0162])" CHEMBL452 CLONAZEPAM O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1 "tensor([ 0.0172, -0.0461, -0.0531, -0.3185, 0.0342, 0.0254, -0.1191, -0.0184, -0.0302, -0.0875, -0.2185, -0.0721, 0.1020, 0.1445, -0.0661, -0.0370, 0.0617, -0.1602, -0.0736, 0.1068, 0.0221, 0.0469, -0.0426, -0.1159, 0.1375, 0.2631, 0.2080, -0.1336, -0.0297, 0.0802, 0.0276, 0.0528])" CHEMBL452231 TENIPOSIDE COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O "tensor([-0.1433, -0.0489, 0.2378, 0.2305, 0.2315, 0.0987, 0.2469, 0.1157, -0.0864, 0.2525, -0.3441, 0.0185, 0.3589, 0.1398, -0.0333, -0.1425, -0.3824, 0.1130, 0.0031, -0.1634, -0.2241, 0.3902, 0.0173, -0.1049, 0.0622, -0.4131, 0.0473, 0.3458, 0.1497, -0.2855, -1.4675, 0.0561])" CHEMBL453 SULFISOXAZOLE Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C "tensor([-0.0670, 0.1454, 1.1053, 0.3790, 0.0897, -0.2521, 0.3738, 0.4688, 0.3263, 0.3802, -0.8347, -0.0061, 0.9854, 0.3019, -0.4624, -0.0412, -0.7775, 0.5179, 0.0096, -0.4446, -0.0666, 0.9699, -0.4049, -0.1222, -0.0180, -0.5741, -0.3504, 0.4671, 0.4881, -0.1674, -4.1188, 0.3005])" CHEMBL453514 SPIRAMYCIN CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O "tensor([-0.0368, 0.1630, -0.0888, 0.3325, 0.0638, -0.0412, -0.1493, 0.0368, -0.0262, 0.0949, -0.0209, 0.0965, 0.1176, 0.0634, -0.2893, 0.1072, -0.3093, -0.0534, 0.1669, -0.2612, -0.1657, 0.2575, -0.1413, -0.1322, 0.0680, -0.2857, -0.0382, 0.1058, 0.0408, -0.1759, -1.0186, -0.0396])" CHEMBL454 BUTALBITAL C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O "tensor([-2.6134e-01, 1.3275e-01, 5.4107e-02, 4.1270e-01, -5.1612e-02, 6.1457e-03, -2.1467e-01, 4.1432e-01, 4.0673e-01, -6.7366e-02, -5.2247e-01, 1.8878e-01, 4.5267e-01, 2.8029e-01, -3.4834e-01, -1.7721e-01, -3.7682e-01, 4.2444e-01, -1.4974e-01, -3.0454e-01, -4.9370e-01, 4.8752e-01, -1.8025e-01, 3.2986e-02, 3.3374e-01, -5.0227e-01, -4.5265e-01, 6.3003e-01, 1.9692e-01, -1.6228e-01, -2.7706e+00, -1.3958e-03])" CHEMBL454446 CEFDITOREN PIVOXIL CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 "tensor([-0.0826, 0.1527, 0.0369, 0.2021, 0.1130, -0.0154, -0.2078, 0.2901, 0.1096, 0.0556, -0.4778, -0.0663, 0.3620, 0.1257, -0.1251, 0.0817, -0.3540, 0.2274, 0.0263, -0.2437, -0.2048, 0.3335, -0.3433, 0.2028, 0.1251, -0.0268, -0.1847, 0.2972, 0.1205, 0.0650, -1.7175, 0.0664])" CHEMBL454950 TETRACYCLINE HYDROCHLORIDE CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.Cl "tensor([-0.2126, 0.0882, 0.0104, 0.3478, 0.2104, -0.0931, -0.2563, 0.3109, 0.1378, -0.0469, -0.4753, -0.0182, 0.4887, 0.1218, -0.0705, 0.0194, -0.1843, 0.2359, -0.2252, -0.2942, -0.2361, 0.4007, -0.1847, 0.1581, 0.1217, -0.1305, -0.0254, 0.3218, 0.2647, -0.2152, -2.1671, 0.0845])" CHEMBL455 SULFACETAMIDE CC(=O)NS(=O)(=O)c1ccc(N)cc1 "tensor([-0.1261, -0.0754, 0.5110, 0.3698, 0.0865, -0.1355, -0.2444, 0.7179, 0.2154, 0.2458, -0.8401, -0.0936, 1.2038, 0.3498, -0.6688, -0.1348, -0.6820, 0.4776, 0.0307, -0.5292, -0.7867, 1.0842, -0.1540, -0.1551, -0.0335, -0.5997, -0.1370, 1.2197, 0.3695, -0.8902, -5.3479, 0.2438])" CHEMBL455186 TREOSULFAN CS(=O)(=O)OC[C@H](O)[C@@H](O)COS(C)(=O)=O "tensor([-3.8430e-01, 1.4561e-01, -7.6671e-02, 7.0679e-01, -2.6789e-02, 1.5501e-03, -4.4728e-01, 5.8152e-01, 1.2111e-01, 2.0362e-02, -3.3102e-01, -3.9096e-01, 8.2667e-01, 2.4151e-01, -5.4574e-01, -2.2126e-01, -4.1484e-01, 5.8696e-01, 2.3488e-02, -5.3446e-01, -4.5081e-01, 1.3187e+00, -3.9274e-01, 8.3349e-02, 2.9491e-02, -4.6397e-01, -2.9920e-01, 6.6316e-01, 2.2108e-01, -3.1535e-01, -4.6906e+00, 3.3508e-03])" CHEMBL455917 CHLORAL HYDRATE OC(O)C(Cl)(Cl)Cl "tensor([ 0.0669, -0.1033, -0.1695, 0.3424, 0.3824, -0.1764, 0.0334, 0.3488, 0.3956, -0.2798, -0.2758, 0.1907, -0.0563, 0.0877, -0.3818, -0.1294, 0.1796, 0.2387, -0.0860, -0.4627, -0.2502, 0.2414, -0.3481, -0.0365, -0.2462, 0.7503, 0.4178, -0.0730, -0.0031, 0.2407, -2.3007, 0.2574])" CHEMBL456 ETHACRYNIC ACID C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl "tensor([-3.2083e-01, -1.6097e-01, -2.7216e-02, 3.9961e-01, 1.0065e-01, 1.0417e-01, -1.6549e-01, 2.9198e-01, 2.3786e-01, -1.0527e-01, -5.1118e-01, -8.7483e-04, 6.6850e-01, 2.7343e-01, -3.1347e-01, -2.9847e-01, -1.8210e-01, 3.5100e-01, -2.9590e-02, -6.9859e-02, -1.9625e-01, 3.5824e-01, -6.3303e-02, -2.3600e-02, 1.9406e-01, -5.3844e-01, -3.3051e-01, 5.7323e-01, 1.8179e-01, -9.4672e-02, -2.2832e+00, 1.0832e-01])" CHEMBL457 GEMFIBROZIL Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1 "tensor([-0.4929, -0.0392, 0.8431, 0.6847, 0.0407, -0.0968, 0.1123, 0.3513, 0.4773, 0.3731, -0.6383, -0.1052, 0.9100, 0.3342, -0.3931, -0.1004, -0.6041, 0.4322, -0.1041, -0.5402, 0.2895, 0.8509, -0.4881, -0.1411, 0.1799, -0.6538, -0.5802, 0.4850, 0.4400, 0.2508, -4.1604, 0.3021])" CHEMBL457299 MACROGOL OCCO "tensor([ 0.0931, -0.0220, -0.0603, 0.6180, 0.5203, -0.2323, -0.0239, 0.3216, 0.6296, -0.4378, 0.2680, -0.2402, 0.0886, -0.1213, -0.5314, -0.0627, 0.1567, 0.2057, -0.4615, -1.0092, -0.3769, 0.3851, -0.0778, -0.1614, -0.6221, 1.0554, 0.2155, -0.2951, -0.2701, -0.0066, -4.1702, 0.2795])" CHEMBL457547 MICAFUNGIN CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1 "tensor([ 0.0274, 0.0503, 0.0759, 0.0639, -0.0290, -0.0901, -0.0613, 0.0670, -0.0636, -0.0403, -0.1780, 0.0294, 0.1890, 0.0793, -0.1393, 0.0887, -0.2027, 0.0083, -0.0311, 0.0101, -0.0445, 0.2328, 0.0085, -0.0510, 0.0086, -0.1360, -0.0044, 0.1980, -0.0917, -0.0647, -0.6815, 0.0152])" CHEMBL45816 MIBEFRADIL COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C "tensor([-0.1413, 0.1205, 0.5812, 0.3325, -0.0288, 0.1135, 0.1314, 0.1846, 0.2187, 0.1875, -0.3352, -0.0674, 0.4278, 0.0217, -0.0454, -0.1090, -0.2323, 0.2509, -0.1480, -0.2669, 0.0269, 0.4861, -0.3165, -0.0092, 0.0189, -0.5269, -0.3027, 0.0564, 0.1014, 0.2037, -2.0030, 0.1364])" CHEMBL459 METHYLDOPA C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O "tensor([-4.0158e-01, -4.6919e-03, 8.4220e-01, 6.0400e-01, 2.2699e-01, -1.0894e-01, -1.7282e-01, 5.1465e-01, 3.9187e-01, 4.7508e-01, -7.7637e-01, -2.2375e-01, 1.1199e+00, 3.5370e-01, -5.9429e-01, -1.5673e-01, -8.0632e-01, 5.2865e-01, -2.6132e-01, -5.8433e-01, -9.1626e-04, 1.1460e+00, -3.4796e-01, -2.4279e-01, -8.5206e-04, -5.8502e-01, -3.1795e-01, 6.4844e-01, 4.8333e-01, 1.5465e-01, -4.9948e+00, 2.9559e-01])" CHEMBL459265 HEXAMETHYL PARAROSANILINE CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 "tensor([-0.1796, -0.1570, 0.2341, -0.0649, 0.2045, 0.0235, -0.2551, 0.3199, -0.0401, -0.0284, -0.5950, -0.0325, 0.5803, 0.1843, -0.3611, -0.1132, -0.1977, 0.3243, -0.0934, -0.3535, -0.4047, 0.6005, -0.1962, -0.1190, 0.1380, -0.4604, 0.1410, 0.4964, 0.2305, -0.2216, -2.5923, 0.1302])" CHEMBL459324 DIACETYLMORPHINE CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314 "tensor([-0.3085, 0.1424, -0.0049, 0.3622, 0.1357, 0.0266, -0.3702, 0.4427, 0.0571, 0.3282, -0.4195, -0.1670, 0.4242, 0.2551, -0.2817, -0.0614, -0.2480, 0.2267, -0.0321, -0.2508, -0.2744, 0.5545, -0.4143, 0.1420, 0.2698, -0.3204, -0.2103, 0.5750, 0.1469, -0.1176, -2.6955, 0.1102])" CHEMBL46 ONDANSETRON Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O "tensor([-1.9251e-01, 7.5459e-02, -3.9279e-02, 3.7040e-01, 3.5324e-02, -8.5826e-02, -3.3571e-01, 4.4796e-01, 2.7049e-01, 1.1194e-01, -5.2377e-01, -2.6001e-02, 7.2278e-01, 3.8329e-01, -3.5757e-01, -1.6374e-01, -1.4414e-01, 2.0668e-01, -1.2661e-01, -4.9075e-01, -4.3843e-01, 5.6190e-01, -1.8151e-01, 5.8595e-03, 5.0938e-02, -4.6109e-01, -3.1292e-01, 6.4806e-01, 3.6643e-01, 3.2761e-03, -3.3692e+00, 9.8090e-02])" CHEMBL460 MOLINDONE CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 "tensor([-0.0458, 0.2861, 0.3793, 0.8027, -0.0189, -0.1417, -0.1108, 0.4969, 0.0829, 0.4291, -0.3987, 0.1246, 0.7387, 0.0751, -0.3190, 0.2104, -0.4652, 0.3399, 0.0969, -0.3837, 0.0647, 0.9031, -0.0538, 0.2997, 0.1835, -0.5728, -0.5436, 0.4154, 0.1827, 0.2057, -3.9247, 0.1595])" CHEMBL460287 ETOGLUCID C(COCCOCC1CO1)OCCOCC1CO1 "tensor([-0.1577, 0.0431, -0.1943, 0.8482, -0.1035, -0.0229, -0.0606, 0.2280, 0.1056, 0.0266, 0.2865, 0.2423, 0.4073, 0.0526, -0.2835, -0.1865, -0.4804, 0.6031, 0.2699, -0.5987, -0.5296, 0.6641, -0.3847, 0.1630, 0.5943, -0.7609, -0.6074, 0.6821, -0.0279, -0.1896, -3.3929, -0.0729])" CHEMBL460291 LACIDIPINE CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C "tensor([-1.8861e-01, 2.0386e-01, 8.8896e-02, 3.0278e-01, -6.7808e-02, -2.8015e-02, -2.5705e-01, 3.0113e-01, 1.5951e-01, 1.2985e-01, -4.9367e-01, -1.9075e-03, 4.6240e-01, 2.4886e-01, -2.3767e-01, 1.3917e-01, -2.6119e-01, 1.0648e-01, -7.9077e-02, -7.5588e-02, 7.1779e-02, 4.2550e-01, -2.6591e-01, 2.3398e-01, 1.7745e-01, -7.4225e-02, -1.9130e-01, 5.0326e-01, 1.4315e-01, -8.6762e-02, -2.3008e+00, 1.3042e-01])" CHEMBL46058 ETHYL CHLORIDE CCCl "tensor([ -0.8818, 0.6875, 0.5156, 2.7883, -1.5818, -0.7856, -2.3317, 2.8601, 0.8531, 1.4443, -2.9465, 0.4525, 5.0797, 1.7772, -2.4047, 0.2375, -1.7392, 1.5230, -0.9625, -2.0177, -1.2145, 4.9690, 0.1392, 0.9915, 0.2684, -3.2314, -1.9521, 5.2392, 1.4916, -0.5256, -27.1119, 1.6483])" CHEMBL461101 ELTROMBOPAG CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O "tensor([-0.1453, -0.1160, 0.2055, -0.0358, 0.2063, -0.0156, -0.0825, 0.2764, 0.0340, 0.0635, -0.5393, -0.0381, 0.6208, 0.1954, -0.2608, -0.0647, -0.2182, 0.1974, -0.0024, -0.0966, -0.2082, 0.6145, -0.0838, -0.0418, 0.0047, -0.2772, -0.0318, 0.5795, 0.1344, -0.5001, -2.1353, 0.1292])" CHEMBL461332 FLUCLORONIDE CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](Cl)C[C@]3(C)[C@]2(C(=O)CO)O1 "tensor([-0.1933, -0.0178, 0.0095, 0.3364, 0.0925, -0.1791, -0.2364, 0.3254, -0.0150, 0.1319, -0.2926, 0.0890, 0.3421, 0.2475, -0.5160, -0.1614, -0.3320, 0.0573, -0.0733, -0.3670, -0.2140, 0.3564, -0.1710, 0.0672, 0.1309, -0.2982, -0.2324, 0.3362, 0.3493, -0.1618, -2.2347, 0.0295])" CHEMBL461522 DIPYRONE Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C "tensor([-0.0767, 0.0871, 0.1753, 0.4904, 0.1429, -0.0611, -0.3647, 0.4863, 0.1608, 0.1989, -0.4197, -0.0292, 0.8469, 0.2521, -0.3141, 0.0038, -0.2320, 0.2632, 0.1821, -0.4266, -0.4299, 0.7133, -0.2898, 0.0619, 0.0519, -0.4000, -0.2522, 0.8028, 0.2163, -0.4848, -3.4973, 0.0767])" CHEMBL462394 METRIZAMIDE CC(=O)Nc1c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(I)c(N(C)C(C)=O)c1I "tensor([ 3.4740e-03, 6.2580e-02, -3.3854e-02, 2.5356e-01, 2.0414e-01, -1.1035e-01, -2.4059e-01, 4.2586e-01, 1.9888e-01, 2.2299e-01, -3.3195e-01, -1.4094e-01, 4.5254e-01, 2.4220e-01, -3.4636e-01, -4.5849e-02, -2.3838e-01, 2.3517e-01, 2.0631e-02, -2.1020e-01, -1.1233e-01, 4.1328e-01, -7.1902e-02, -1.1849e-02, 4.8586e-02, -2.9038e-01, -1.7209e-01, 4.9457e-01, 1.8680e-01, -2.8917e-01, -2.2433e+00, 2.2304e-03])" CHEMBL462547 URETHANE CCOC(N)=O "tensor([ -0.3710, 0.5056, 0.2119, 1.4036, -0.7390, -0.4101, -1.3331, 1.3316, 0.3813, 0.6548, -1.3583, 0.0866, 2.4591, 0.9918, -1.3012, 0.3679, -1.1374, 0.7803, -0.2492, -1.0849, -0.5265, 2.7816, -0.1074, 0.7242, 0.4896, -1.2917, -1.0128, 2.6155, 0.4429, -0.4823, -13.4900, 0.6412])" CHEMBL462605 PITOLISANT Clc1ccc(CCCOCCCN2CCCCC2)cc1 "tensor([-5.5093e-02, -1.7861e-01, -1.9592e-01, 6.4989e-03, -2.3141e-01, 1.2094e-01, -2.9128e-02, -4.8243e-02, -3.1440e-01, 3.5106e-01, 1.0722e-01, -1.3427e-01, 1.0665e-01, -1.9303e-01, 9.4131e-02, 1.6456e-01, -1.5073e-02, 1.6393e-01, 1.2919e-01, -2.1933e-01, 5.6320e-05, -3.3121e-02, 9.6069e-02, -1.3067e-01, 2.1045e-01, 1.0209e-02, -1.5518e-01, -2.0273e-01, -2.6403e-01, -2.5215e-02, -1.2396e-02, 5.1116e-02])" CHEMBL46286 OMACETAXINE MEPESUCCINATE COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 "tensor([-0.2405, 0.0078, 0.2248, 0.4281, 0.0203, 0.0267, -0.0204, 0.2612, 0.1977, 0.1994, -0.2958, -0.0675, 0.3612, 0.0697, -0.0871, -0.0768, -0.3916, 0.1443, -0.1049, -0.2941, -0.1176, 0.2627, -0.1778, -0.0133, 0.0687, -0.2520, -0.1606, 0.3206, 0.1637, -0.0314, -1.8150, 0.1399])" CHEMBL463 AMINOHIPPURIC ACID Nc1ccc(C(=O)NCC(=O)O)cc1 "tensor([-0.5251, 0.0363, 0.1320, 0.4463, 0.3113, 0.0525, -0.2491, 0.2312, 0.3841, -0.4662, -0.2889, 0.0473, 0.4045, 0.0555, -0.3778, -0.1876, -0.0775, 0.2632, 0.0983, -0.2236, -0.4793, 0.5557, -0.1127, -0.1138, -0.1308, -0.2272, 0.1658, 0.3709, 0.1588, -0.0764, -3.1200, 0.3032])" CHEMBL46399 PHENAZOCINE CC1C2Cc3ccc(O)cc3C1(C)CCN2CCc1ccccc1 "tensor([-0.1897, 0.0968, 0.9071, 0.5494, -0.0625, -0.1407, 0.1531, 0.3235, 0.2894, 0.2907, -0.4703, 0.0636, 0.7396, 0.1719, -0.2466, 0.0171, -0.4566, 0.2528, -0.1517, -0.3097, 0.1241, 0.8417, -0.3124, -0.0163, 0.0812, -0.6892, -0.3732, 0.2016, 0.4195, 0.3727, -3.0711, 0.1759])" CHEMBL464 ETRETINATE CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C "tensor([-0.0061, 0.1028, 0.0214, 0.3162, 0.0607, -0.1207, -0.2162, 0.3721, 0.1623, 0.2469, -0.6221, 0.1449, 0.5972, 0.3227, -0.2345, 0.0496, -0.3905, 0.2712, -0.0176, -0.1919, 0.0434, 0.7154, -0.0534, 0.0746, 0.2741, -0.3022, -0.1303, 0.5314, 0.1711, 0.2032, -2.9597, 0.2353])" CHEMBL46469 ANTHRALIN O=C1c2c(O)cccc2Cc2cccc(O)c21 "tensor([-0.0140, 0.0620, 0.4184, -0.1610, 0.0206, 0.1042, 0.4155, -0.0057, 0.1069, 0.0647, -0.2007, -0.0261, 0.1537, 0.1247, -0.0301, -0.0762, 0.0088, -0.1068, -0.1074, 0.2600, 0.4641, 0.2888, -0.0912, -0.1591, 0.0595, 0.1641, 0.0210, -0.4981, 0.0698, 0.2682, -0.0065, 0.0226])" CHEMBL464982 GAMOLENIC ACID CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O "tensor([-0.1724, 0.0088, -0.1353, 0.3944, -0.2646, -0.0251, -0.1786, 0.5167, 0.1836, 0.4011, -0.4109, 0.2089, 0.4401, 0.1834, -0.4143, 0.0631, -0.2670, 0.2341, -0.2818, -0.6252, -0.4375, 0.5857, 0.0369, 0.1347, 0.2074, -0.6698, -0.4931, 0.6719, 0.2331, 0.0149, -3.9824, 0.1972])" CHEMBL465 DRONABINOL CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 "tensor([-1.2740e-01, -2.2928e-02, 3.9023e-01, 4.9801e-01, -1.4033e-01, -1.8381e-02, 3.1263e-03, 2.5605e-01, 2.0826e-01, 2.7570e-01, -5.0600e-01, -1.6752e-01, 5.7882e-01, 4.0357e-01, -2.6174e-01, 5.1164e-02, -4.2540e-01, 2.6241e-01, -1.5783e-01, -2.6737e-01, 1.6552e-01, 7.1891e-01, 2.8658e-02, 7.5835e-02, 1.2321e-01, -5.0803e-01, -4.6918e-01, 4.9205e-01, 9.3228e-02, 1.1882e-01, -3.4195e+00, 2.4446e-01])" CHEMBL465026 NEFOPAM CN1CCOC(c2ccccc2)c2ccccc2C1 "tensor([-0.1766, 0.2082, 0.4781, 0.4542, -0.0312, -0.0233, -0.1591, 0.3907, 0.4021, 0.0464, -0.4916, -0.1408, 0.9219, 0.3292, -0.2001, -0.1470, -0.3561, 0.3291, -0.1393, -0.4172, -0.1977, 0.9730, -0.5413, 0.0918, -0.0752, -0.7179, -0.3160, 0.3052, 0.3407, 0.1043, -3.9619, 0.1124])" CHEMBL46516 FLUSPIRILENE O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2 "tensor([ 0.0605, -0.0276, 0.2797, -0.1322, 0.0604, 0.0358, 0.3142, -0.0275, -0.0867, 0.0613, -0.0055, 0.0553, 0.0657, 0.0328, 0.0651, 0.0575, -0.0278, 0.0045, 0.0339, -0.0328, -0.0615, 0.1522, -0.0783, -0.0946, 0.0247, 0.0342, 0.1133, -0.1629, -0.0905, 0.0297, 0.0766, 0.0227])" CHEMBL466659 PENTAERYTHRITOL TETRANITRATE O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-] "tensor([ 0.0821, -0.0874, -0.0243, 0.2474, -0.0102, -0.0815, -0.2963, -0.0041, -0.0371, 0.0987, 0.0486, 0.0341, 0.1030, -0.3259, 0.1113, 0.0208, 0.0749, -0.1870, 0.2889, 0.0137, -0.0471, -0.0509, -0.0373, -0.2532, 0.0586, 0.2401, 0.1249, -0.2568, -0.2347, -0.0909, 0.0432, -0.0372])" CHEMBL467 HYDROXYUREA NC(=O)NO "tensor([-9.0048e-01, 3.7725e-01, 6.8641e-02, 1.1196e+00, 5.6494e-01, -2.0167e-02, -1.0887e+00, 8.1858e-01, 1.5280e+00, -9.2805e-01, -2.6933e-01, -1.9080e-01, 8.9230e-01, 3.2562e-01, -1.3950e+00, -3.7720e-01, -1.1559e+00, 7.7489e-01, -2.0551e-01, -5.7321e-01, -7.2932e-01, 1.6739e+00, -2.0490e-01, -8.8787e-03, 6.6630e-02, -2.5333e-01, -3.2704e-02, 8.2593e-01, 4.2809e-01, -6.1327e-02, -9.0710e+00, 6.3812e-01])" CHEMBL46740 BAZEDOXIFENE Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12 "tensor([-0.1295, -0.1691, 0.4513, 0.1959, 0.1160, -0.0285, 0.0304, 0.1989, 0.0527, 0.1432, -0.3004, -0.0566, 0.5312, 0.1279, -0.2460, -0.0021, -0.2200, 0.2374, -0.0442, -0.3953, -0.1414, 0.4638, -0.1575, -0.0975, 0.0642, -0.4104, -0.1028, 0.3834, 0.1359, 0.0317, -2.0453, 0.1397])" CHEMBL468 THALIDOMIDE O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1 "tensor([-0.0061, 0.0184, -0.2765, -0.2015, -0.1160, 0.0005, 0.0674, 0.0157, 0.0727, -0.0380, -0.1625, 0.0122, 0.0113, 0.1744, -0.0484, -0.0325, -0.1241, -0.0777, -0.1556, 0.2461, -0.0144, 0.1426, -0.1426, -0.0175, 0.0956, 0.4436, 0.1043, -0.1051, 0.0009, 0.0292, 0.0182, 0.0292])" CHEMBL469 KETOROLAC O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O "tensor([ 0.0315, -0.1190, -0.1865, -0.1452, 0.0627, -0.0750, 0.0335, 0.1142, -0.0053, 0.0249, -0.2308, 0.0770, -0.0048, 0.1962, -0.0704, 0.0216, 0.1397, 0.0041, 0.0310, 0.0461, -0.0719, 0.0591, -0.1641, -0.0081, -0.0017, 0.4117, 0.1774, -0.1493, 0.0646, 0.1553, 0.0039, -0.0378])" CHEMBL46917 CARBARIL CNC(=O)Oc1cccc2ccccc12 "tensor([-0.2417, 0.0087, 0.4418, -0.0357, -0.0061, -0.1112, -0.3184, 0.6329, 0.3383, -0.0379, -0.8090, -0.0660, 1.0482, 0.3489, -0.5377, -0.2173, -0.4842, 0.3863, -0.3541, -0.3407, -0.5783, 1.1438, -0.3559, 0.0347, -0.0742, -0.7254, -0.2581, 1.0608, 0.4521, -0.9102, -5.0129, 0.2082])" CHEMBL471 SOTALOL CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 "tensor([-0.1986, 0.1320, 0.2758, 0.4315, -0.1878, -0.1874, -0.1895, 0.4655, 0.2976, 0.0841, -0.4460, 0.0284, 0.9615, 0.2976, -0.4541, -0.0538, -0.4421, 0.4353, -0.2846, -0.5763, -0.2886, 0.9550, -0.1333, -0.0458, 0.1231, -0.6008, -0.3360, 0.7762, 0.3865, 0.1053, -4.1492, 0.2171])" CHEMBL471737 IVABRADINE COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2 "tensor([-0.2174, 0.1360, 0.3173, 0.3559, 0.1474, 0.0757, 0.1241, 0.3160, 0.0955, 0.2165, -0.2439, -0.0326, 0.3916, 0.1527, -0.1783, -0.2096, -0.3248, 0.2530, -0.0614, -0.3777, -0.1220, 0.5260, -0.1369, -0.1012, 0.1307, -0.3959, -0.0428, 0.3753, 0.1900, -0.1892, -2.0824, 0.1067])" CHEMBL472 GLYBURIDE COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 "tensor([-0.1954, 0.0198, 0.5301, 0.2510, 0.1538, -0.1116, 0.0087, 0.3074, 0.1151, 0.1190, -0.4024, -0.1065, 0.4284, 0.1466, -0.3278, -0.0209, -0.2595, 0.2288, -0.1262, -0.4327, -0.2331, 0.4733, -0.1774, -0.0078, 0.0572, -0.2932, -0.0597, 0.3105, 0.1787, -0.1579, -2.1767, -0.0169])" CHEMBL473 DOFETILIDE CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 "tensor([-0.1658, -0.0565, 0.5312, 0.2810, 0.0832, -0.0294, 0.0901, 0.2632, 0.1452, 0.1369, -0.2790, -0.0940, 0.5328, 0.1424, -0.3146, -0.0770, -0.3585, 0.3756, 0.0151, -0.4006, -0.2206, 0.6584, -0.2464, -0.0687, 0.0263, -0.3408, -0.0386, 0.4152, 0.1417, -0.1725, -2.5047, 0.0491])" CHEMBL473159 PHLOROGLUCINOL Oc1cc(O)cc(O)c1 "tensor([ 0.0657, -0.4579, 0.5555, -0.3765, 0.5647, 0.0032, 0.2925, 0.1800, -0.0893, -0.1833, -0.3553, 0.1916, 0.1929, -0.1159, -0.3598, -0.1758, -0.1020, 0.1729, -0.1181, -0.2787, -0.3605, 0.3878, 0.0814, -0.4707, -0.2613, 0.3843, 0.7672, 0.2940, -0.2488, -0.4867, -1.6749, 0.3963])" CHEMBL473417 VISMODEGIB CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 "tensor([-9.7615e-02, -1.7968e-01, 2.1785e-01, -1.0823e-03, 3.0205e-01, -3.1018e-03, -1.3146e-02, 4.1637e-01, -2.5481e-02, 2.5806e-02, -5.3298e-01, -4.1235e-02, 6.8502e-01, 1.3418e-01, -2.9223e-01, -1.4882e-01, -2.5571e-01, 3.0804e-01, 5.6766e-02, -1.5177e-01, -3.5869e-01, 8.2414e-01, -1.2571e-01, -2.1957e-02, -1.8917e-01, -4.3039e-01, 7.6363e-02, 5.0158e-01, 1.2592e-01, -7.2123e-01, -2.7022e+00, 4.9406e-02])" CHEMBL474579 CEFOTETAN CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 "tensor([-0.0907, 0.1258, 0.0443, 0.2575, 0.1753, -0.1066, -0.2863, 0.2337, 0.0894, 0.1943, -0.4178, -0.0312, 0.4410, 0.1656, -0.1252, -0.0071, -0.3635, 0.3166, -0.1884, -0.3016, -0.2583, 0.3287, -0.2252, 0.2130, 0.1937, -0.0195, -0.1295, 0.5396, -0.0288, -0.2520, -1.9542, 0.0342])" CHEMBL475534 NITRENDIPINE CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 "tensor([-0.1860, 0.0613, 0.2699, 0.2930, -0.0168, -0.0908, -0.3676, 0.3567, 0.1556, 0.1901, -0.6279, 0.0739, 0.5993, 0.2574, -0.3611, 0.1079, -0.2457, 0.1433, -0.0450, -0.2180, 0.1017, 0.4842, -0.2492, 0.2116, 0.2293, -0.2098, -0.1800, 0.6458, 0.1331, -0.0608, -2.9669, 0.1932])" CHEMBL476 DACARBAZINE CN(C)/N=N/c1[nH]cnc1C(N)=O "tensor([-0.1446, 0.2792, 0.2968, 0.6090, 0.1230, -0.1438, -0.4194, 0.8761, 0.1353, 0.2120, -1.1348, -0.1870, 0.9979, 0.1565, -0.6224, -0.0623, -0.7561, 0.6687, 0.0254, -0.6018, -1.0696, 1.2299, -0.4430, 0.2837, -0.1472, -0.5469, -0.3198, 0.8572, 0.5091, -0.7107, -5.8153, 0.1003])" CHEMBL477 ADENOSINE Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O "tensor([-0.1109, 0.1420, -0.0531, 0.2542, 0.3843, 0.0515, -0.2751, 0.2216, 0.2356, 0.0041, -0.0602, -0.0503, 0.1984, -0.0872, -0.1945, -0.0403, -0.0895, 0.1821, 0.0757, -0.1292, -0.4103, 0.3040, -0.2241, -0.0293, -0.0847, -0.3375, -0.0669, 0.1683, 0.3378, -0.0197, -2.2724, 0.3161])" CHEMBL477772 PAZOPANIB Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O "tensor([-0.0755, 0.0044, 0.8307, 0.2020, 0.1125, -0.2194, 0.1212, 0.2779, 0.1027, 0.3301, -0.5439, 0.0454, 0.5135, 0.1662, -0.4694, -0.1028, -0.3304, 0.2452, -0.0158, -0.2853, -0.1641, 0.4671, -0.2411, -0.1419, 0.0298, -0.3481, -0.0339, 0.4279, 0.4186, -0.1392, -2.2983, 0.1387])" CHEMBL479 THIORIDAZINE CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2 "tensor([ 0.0215, -0.0411, 0.2532, 0.0906, 0.1867, -0.0031, 0.0501, 0.4288, 0.1435, 0.2359, -0.4670, -0.0567, 0.5797, 0.2255, -0.3202, -0.1911, -0.3829, 0.3143, -0.0062, -0.4137, -0.5797, 0.5808, -0.2072, -0.0048, -0.1287, -0.4881, 0.0361, 0.6069, 0.2035, -0.8302, -2.9368, 0.0866])" CHEMBL480 LANSOPRAZOLE Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1 "tensor([ 0.0433, 0.1812, 0.7103, 0.3603, 0.0657, -0.0983, 0.2138, 0.3434, 0.2176, 0.3558, -0.5638, 0.1126, 0.6697, 0.2391, -0.1664, -0.1653, -0.4323, 0.1658, 0.1271, -0.2360, -0.1280, 0.6907, -0.3719, -0.0505, -0.0282, -0.6256, -0.3721, 0.2328, 0.3565, -0.1753, -2.9484, 0.2107])" CHEMBL481 IRINOTECAN CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC "tensor([-0.0900, 0.0384, 0.1267, 0.3588, 0.0113, -0.0911, -0.0801, 0.2194, 0.0655, 0.2356, -0.3318, 0.0718, 0.3598, 0.0604, -0.1559, 0.0616, -0.2931, 0.1913, -0.0903, -0.1173, 0.0822, 0.3769, -0.1576, 0.1468, 0.0973, -0.1777, -0.1752, 0.3090, 0.0416, 0.0964, -1.7215, 0.1343])" CHEMBL483254 PANOBINOSTAT Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 "tensor([-0.1988, 0.1979, 0.9708, 0.4545, -0.0395, -0.1801, 0.2953, 0.2749, 0.3226, 0.2211, -0.5081, 0.1285, 0.6372, 0.0893, -0.3038, -0.0331, -0.4775, 0.3389, -0.1414, -0.3091, 0.2452, 0.8648, -0.3669, -0.0698, 0.0387, -0.6102, -0.4617, 0.0110, 0.3927, 0.4390, -2.8019, 0.1591])" CHEMBL48449 CANTHARIDIN C[C@]12C(=O)OC(=O)[C@@]1(C)[C@@H]1CC[C@H]2O1 "tensor([-0.5409, 0.1898, 0.2183, 0.6545, 0.3664, -0.5306, -0.7162, 0.2851, 0.3877, 0.1635, -0.3322, -0.2525, 1.1081, 0.6839, -0.9159, -0.0450, -0.9068, 0.3737, -0.3600, -0.9439, -0.1993, 1.0535, -0.0652, -0.1101, 0.3132, -0.3236, -0.3532, 0.7202, 0.3352, -0.4644, -5.2677, -0.0270])" CHEMBL484785 CRISABOROLE N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1 "tensor([ 0.0709, -0.2052, 0.1102, -0.3847, 0.1950, 0.0958, 0.1506, 0.0987, -0.2222, 0.0127, -0.2697, 0.0482, 0.1365, 0.0755, -0.0164, 0.0011, -0.1246, -0.0022, 0.0144, 0.2104, -0.0287, 0.1738, 0.0011, -0.1983, 0.1489, 0.2906, 0.3001, -0.0016, -0.2135, -0.4317, 0.0491, 0.0714])" CHEMBL485 CODEINE COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314 "tensor([-0.3452, 0.1039, 0.0334, 0.4204, 0.1938, 0.0058, -0.4656, 0.5980, 0.0523, 0.2568, -0.5146, -0.1605, 0.4707, 0.1912, -0.3500, -0.1301, -0.2623, 0.4385, -0.0745, -0.3497, -0.3935, 0.7610, -0.5360, 0.1695, 0.1848, -0.4777, -0.1506, 0.5337, 0.2101, -0.1201, -3.3474, 0.0973])" CHEMBL485253 METHYSERGIDE CCC(CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1 "tensor([-0.0850, 0.0619, -0.0752, 0.2402, -0.0265, -0.1629, -0.3552, 0.4153, -0.0366, 0.1766, -0.4015, 0.2101, 0.5602, 0.1995, -0.3776, -0.0483, -0.2682, 0.2415, -0.1658, -0.1602, -0.2125, 0.6668, 0.0862, 0.1521, 0.2423, -0.3907, -0.2516, 0.5158, 0.1757, 0.0183, -2.9639, 0.1385])" CHEMBL48582 SAFINAMIDE MESYLATE CS(=O)(=O)O.C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O "tensor([-0.4375, 0.0646, 0.7385, 0.4087, 0.1859, -0.0543, 0.2063, 0.2112, 0.1732, 0.1929, -0.2708, -0.1166, 0.6639, 0.2376, -0.3086, -0.1123, -0.3156, 0.4078, -0.1749, -0.5114, 0.0954, 0.8007, -0.3831, -0.1627, -0.1196, -0.3269, -0.0278, 0.0582, 0.4308, 0.3340, -2.7036, 0.0321])" CHEMBL486696 DOMIPHEN BROMIDE CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1.[Br-] "tensor([ 0.0367, -0.0115, 0.0141, 0.4746, -0.1497, -0.0981, -0.4137, 0.2662, -0.0302, 0.4085, -0.2641, -0.0566, 0.4210, 0.0592, -0.3030, 0.3661, -0.2746, 0.3135, 0.0406, -0.6664, -0.2315, 0.5329, 0.0908, 0.2332, 0.2196, -0.4853, -0.4660, 0.5025, -0.0620, -0.0988, -3.1321, 0.1417])" CHEMBL487253 BENDAMUSTINE Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21 "tensor([-2.7972e-01, -1.0247e-01, 1.7637e-01, 2.9411e-01, -1.9212e-02, -6.1394e-02, -1.2486e-01, 4.5636e-01, 2.5075e-01, 1.3569e-01, -4.0493e-01, -1.2257e-01, 5.9491e-01, 2.1185e-01, -2.9869e-01, -2.3897e-01, -4.8035e-01, 2.9979e-01, -2.9581e-01, -4.5584e-01, -4.3538e-01, 4.0430e-01, -1.6182e-01, -3.1234e-02, -1.8413e-03, -4.0821e-01, -2.6108e-01, 8.2148e-01, 1.6592e-01, -4.6461e-01, -3.2240e+00, 2.0150e-01])" CHEMBL488 AMINOGLUTETHIMIDE CCC1(c2ccc(N)cc2)CCC(=O)NC1=O "tensor([-2.0109e-01, -1.2956e-01, 8.5127e-02, 4.0508e-01, -2.7491e-01, 1.3318e-03, -3.8030e-01, 5.1822e-01, 1.2683e-01, 1.4520e-01, -7.3963e-01, 8.1646e-02, 9.5939e-01, 3.9544e-01, -4.2433e-01, -3.1442e-03, -2.2477e-01, 2.2846e-01, -1.1354e-01, -3.0264e-01, -3.1183e-01, 7.6276e-01, 9.8844e-02, 1.1746e-02, 1.0615e-01, -6.6585e-01, -2.8970e-01, 1.0222e+00, 2.0489e-01, 7.1938e-02, -4.6526e+00, 3.1851e-01])" CHEMBL489411 AMOROLFINE CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1 "tensor([-2.2149e-01, 3.0922e-02, -6.3685e-02, 3.7196e-01, -2.2477e-01, 1.3611e-01, -2.6033e-01, 5.0462e-01, -2.9115e-02, 1.6776e-01, -3.4827e-01, 1.7449e-01, 6.2348e-01, 4.5738e-02, -3.5970e-01, -2.0226e-03, -1.8013e-01, 1.9835e-01, -4.5187e-02, -2.9509e-01, -2.4353e-01, 6.9816e-01, 1.0153e-02, -1.4447e-02, 2.6062e-01, -6.1173e-01, -2.7246e-01, 6.0824e-01, 1.1176e-01, -2.9249e-02, -3.4009e+00, 2.0736e-01])" CHEMBL49 BUSPIRONE O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 "tensor([ 0.0838, -0.0443, -0.0639, 0.2108, 0.0213, 0.0998, 0.1707, 0.0134, -0.0519, 0.2749, 0.1180, -0.0700, -0.0406, -0.0892, 0.1184, 0.0332, -0.0697, -0.0544, 0.0951, 0.0261, -0.2449, -0.1544, -0.0545, -0.0169, -0.0446, 0.1815, -0.0671, 0.0279, -0.1630, -0.2639, 0.0406, -0.0064])" CHEMBL490 PAROXETINE Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 "tensor([ 0.0218, -0.0728, 0.0334, -0.2649, -0.0190, 0.0679, 0.2486, 0.0502, -0.3589, 0.1703, -0.1393, 0.0774, 0.1249, 0.0333, 0.0839, -0.0943, -0.0106, 0.1298, 0.1148, -0.0431, -0.0755, 0.0815, 0.2170, -0.2278, 0.0090, 0.0314, 0.1019, 0.0170, -0.1397, -0.3997, 0.0874, 0.0161])" CHEMBL49080 CLENBUTEROL CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1 "tensor([-0.2925, 0.0978, 0.1395, 0.4847, 0.1008, -0.0506, -0.1820, 0.5167, 0.3038, 0.1963, -0.6310, -0.0970, 0.9375, 0.3428, -0.4715, -0.1360, -0.5222, 0.3886, -0.1298, -0.5650, -0.2196, 1.0425, -0.1157, -0.1189, 0.1311, -0.6474, -0.3900, 0.6602, 0.3670, 0.1008, -4.4240, 0.1887])" CHEMBL491571 DORIPENEM C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12 "tensor([-0.1313, 0.1141, 0.0135, 0.3666, 0.1626, -0.1351, -0.2565, 0.4136, 0.0707, 0.1145, -0.4785, -0.0294, 0.5802, 0.1166, -0.3722, 0.0187, -0.2832, 0.5081, -0.2005, -0.4888, -0.1075, 0.4018, -0.1657, -0.0472, -0.0571, -0.0762, -0.2272, 0.6226, 0.3511, -0.4201, -2.6523, 0.2213])" CHEMBL492 ETIDOCAINE CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C "tensor([ 0.0808, 0.1749, 0.0736, 0.3971, -0.0242, -0.1582, -0.2548, 0.4514, 0.1176, 0.2515, -0.4823, 0.0348, 0.8464, 0.2805, -0.2934, 0.1501, -0.2151, 0.3143, 0.0725, -0.4201, -0.2652, 0.7577, -0.0208, 0.2273, -0.0726, -0.4270, -0.1600, 0.7955, 0.1911, -0.2721, -3.9312, 0.2025])" CHEMBL493 BROMOCRIPTINE CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 "tensor([-0.1962, 0.0641, -0.0687, 0.0821, 0.0065, -0.0479, -0.1473, 0.2925, 0.0275, 0.1940, -0.4333, 0.0097, 0.3199, 0.0100, -0.2524, -0.0035, -0.1186, 0.2425, -0.1267, -0.2913, -0.2359, 0.2634, -0.0964, 0.2123, 0.1036, -0.2565, -0.1789, 0.3341, 0.1209, 0.0590, -1.6414, 0.0779])" CHEMBL493287 GLUCOSAMINE N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O "tensor([-0.4755, 0.1613, 0.0792, 0.3770, 0.3610, 0.0747, -0.6058, 0.4911, 0.4839, -0.3249, 0.0404, -0.0070, 0.3396, -0.0911, -0.5542, -0.1343, -0.1190, 0.3404, -0.0953, -0.2695, -0.3161, 0.4901, -0.3130, -0.1588, -0.0043, -0.5077, -0.0175, 0.1768, 0.1942, 0.0222, -3.6900, 0.2812])" CHEMBL493982 VORAPAXAR CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1 "tensor([-0.1074, -0.0205, 0.0734, 0.1824, -0.0853, -0.0584, -0.0981, 0.2033, -0.0635, 0.0203, -0.3381, 0.1491, 0.3706, 0.1484, -0.3368, 0.0499, -0.1359, 0.0727, 0.0052, -0.2314, 0.0542, 0.6372, -0.0406, -0.0243, 0.0067, -0.3725, -0.1800, 0.3834, 0.2338, 0.0258, -2.0609, 0.1658])" CHEMBL494 ILOPROST CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O "tensor([-0.2766, 0.1969, 0.0060, 0.4555, 0.1343, -0.1042, -0.2976, 0.4290, 0.0958, 0.2770, -0.5016, 0.0083, 0.4218, 0.0868, -0.2460, -0.1700, -0.2631, 0.1457, -0.2012, -0.4155, -0.5695, 0.4396, 0.0281, 0.0276, 0.1526, -0.4867, -0.4380, 0.4338, 0.1596, 0.0096, -2.8298, 0.0620])" CHEMBL494753 ESTRONE SULFURIC ACID C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O "tensor([-0.2125, 0.1428, 0.2479, 0.4508, -0.0540, -0.0811, -0.2377, 0.3610, 0.2007, 0.1276, -0.5191, -0.2021, 0.6374, 0.1999, -0.4635, -0.0953, -0.4455, 0.3000, -0.2249, -0.4165, -0.1270, 0.6384, -0.2176, -0.1523, -0.0338, -0.3929, -0.1813, 0.4335, 0.2540, -0.0522, -3.0086, 0.3063])" CHEMBL495 ALPROSTADIL CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O "tensor([-2.7206e-01, -3.8480e-02, -3.2811e-02, 4.6930e-01, -2.3643e-01, -5.0151e-02, -1.6140e-01, 4.3728e-01, -1.3167e-03, 2.8304e-01, -3.5694e-01, -9.7120e-02, 3.5836e-01, 1.0444e-01, -4.0662e-01, 3.6854e-02, -1.5870e-01, 1.1963e-01, -7.7482e-02, -5.1427e-01, -3.3796e-01, 4.6130e-01, 2.3007e-01, 1.9943e-01, 9.5704e-02, -5.0090e-01, -5.0564e-01, 5.1241e-01, 1.8786e-01, -5.4990e-02, -3.1401e+00, 1.2313e-01])" CHEMBL496 HEXACHLOROPHENE Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl "tensor([ 0.0211, -0.0491, 0.2925, 0.1289, 0.4442, 0.0274, 0.5783, 0.2038, 0.0233, -0.0327, -0.2607, 0.0088, 0.1903, -0.0891, -0.1786, -0.1280, -0.1660, 0.1456, 0.0258, 0.0690, 0.4376, 0.4580, 0.2061, -0.1316, -0.0791, -0.0311, 0.0904, -0.3192, -0.0956, -0.0753, -0.5953, 0.1319])" CHEMBL497 CLIOQUINOL Oc1c(I)cc(Cl)c2cccnc12 "tensor([ 0.2932, -0.2756, 0.0881, -0.2768, 0.4420, 0.0266, 0.2459, 0.1112, 0.0648, -0.1026, -0.2460, 0.0806, 0.1825, -0.0073, -0.1094, -0.1193, 0.0352, 0.0698, 0.0036, 0.0764, -0.1553, 0.4043, 0.0407, -0.1742, -0.3479, 0.1003, 0.2792, 0.0165, -0.0740, -0.3845, -1.1377, 0.2292])" CHEMBL498 CHLORPROPAMIDE CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 "tensor([-0.0298, -0.0288, 0.3784, 0.2039, -0.1810, -0.1847, -0.1480, 0.6351, 0.0237, 0.1520, -0.5737, 0.0923, 0.9581, 0.2443, -0.6184, 0.1512, -0.4959, 0.3362, -0.0638, -0.3419, -0.3912, 0.8999, 0.1408, 0.1286, 0.0372, -0.4252, -0.1747, 1.0749, 0.1778, -0.7444, -4.6237, 0.2644])" CHEMBL498847 SECNIDAZOLE Cc1ncc([N+](=O)[O-])n1CC(C)O "tensor([-0.5047, 0.2639, -0.0397, 0.7424, -0.0340, -0.1858, -0.4204, 0.6762, 0.4073, 0.2775, -0.6996, -0.0787, 1.1183, 0.5207, -0.6426, -0.2888, -0.4081, 0.4382, -0.2880, -0.9936, -0.5849, 1.0182, -0.4406, 0.0674, 0.0854, -0.6759, -0.4368, 1.1970, 0.5432, -0.2271, -5.7880, 0.1841])" CHEMBL499 TIMOLOL CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 "tensor([ 0.0079, 0.2829, 0.0785, 0.5379, 0.0519, -0.1314, -0.1544, 0.4861, 0.0755, 0.3927, -0.3541, -0.0714, 0.6358, 0.1610, -0.4214, -0.0981, -0.4692, 0.3050, 0.1328, -0.6033, -0.7479, 0.6224, -0.1393, 0.0941, 0.0140, -0.3633, -0.3081, 0.7276, 0.2569, -0.3810, -3.5520, 0.0510])" CHEMBL499808 CASPOFUNGIN CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O "tensor([ 3.3277e-04, 1.4107e-01, 1.3819e-02, 1.2180e-01, -1.0490e-01, -8.3239e-02, -6.9115e-02, 1.0508e-01, 1.6077e-02, 3.6519e-02, -1.0854e-01, -2.2486e-02, 1.0674e-01, 4.3446e-02, -1.5360e-01, 1.1551e-01, -2.0285e-01, 3.2620e-02, -1.2130e-01, -1.5709e-01, -8.2206e-02, 1.3995e-01, 3.6735e-03, 4.4266e-02, 4.2160e-02, -1.6879e-01, -1.5319e-01, 1.5210e-01, -8.3032e-02, 1.4243e-02, -8.6633e-01, 4.3567e-03])" CHEMBL499915 CARBENOXOLONE CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C "tensor([-0.1954, 0.0093, 0.0762, 0.3618, 0.0629, -0.0625, -0.2913, 0.1197, 0.3143, 0.1562, -0.2288, -0.1053, 0.3191, 0.1980, -0.1794, -0.0066, -0.3906, 0.0950, -0.0719, -0.3410, -0.1417, 0.1497, -0.0070, -0.0335, 0.1177, 0.0286, -0.1780, 0.3079, 0.0790, -0.1031, -1.6756, 0.2685])" CHEMBL5 NALIDIXIC ACID CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 "tensor([-1.9175e-01, -6.3233e-02, 4.1644e-02, 3.5559e-01, -9.9708e-02, -1.0118e-01, -4.3103e-01, 5.7913e-01, 3.2155e-02, 8.9948e-02, -8.0166e-01, 1.7521e-01, 1.0120e+00, 2.8512e-01, -5.3209e-01, 1.1153e-01, -2.1094e-01, 3.8945e-01, -1.2333e-01, -3.9127e-01, -1.1759e-01, 7.9791e-01, -1.6120e-01, 2.6259e-01, 2.1256e-01, -4.5489e-01, -2.8773e-01, 9.7856e-01, 3.0458e-01, 1.5248e-04, -4.6399e+00, 4.0560e-01])" CHEMBL500 PINDOLOL CC(C)NCC(O)COc1cccc2[nH]ccc12 "tensor([ 0.1001, 0.2122, 0.2489, 0.2588, -0.0685, -0.1349, -0.1970, 0.4914, 0.1350, 0.1912, -0.5640, 0.0764, 0.8631, 0.1586, -0.3953, 0.0450, -0.3809, 0.4003, -0.1130, -0.4930, -0.7330, 0.9856, -0.0844, 0.0195, -0.0185, -0.7079, -0.2590, 0.8874, 0.3406, -0.4743, -4.1598, 0.1761])" CHEMBL501 AMPHETAMINE SULFATE CC(N)Cc1ccccc1.O=S(=O)(O)O "tensor([-0.1806, 0.1593, 0.0805, 0.6853, -0.0994, -0.2721, -0.6627, 0.7284, 0.3110, 0.3318, -0.6689, 0.0497, 1.0101, 0.3001, -0.4530, -0.0861, -0.5812, 0.4117, -0.2007, -0.5136, -0.5663, 0.9930, -0.0702, -0.0378, 0.2504, -0.6147, -0.4982, 0.9309, 0.4240, -0.1062, -5.0248, 0.1991])" CHEMBL501122 CEFTAROLINE FOSAMIL CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1 "tensor([ 0.0972, 0.1128, 0.0371, 0.1881, 0.0296, -0.1557, -0.1504, 0.3168, -0.0544, 0.1468, -0.4442, 0.0970, 0.4097, 0.0875, -0.2093, 0.0946, -0.2603, 0.1395, 0.1064, -0.1539, -0.2560, 0.2449, -0.0738, 0.2235, 0.0458, -0.0119, -0.0842, 0.4245, 0.0667, -0.1933, -1.7076, 0.1080])" CHEMBL501613 MEPARFYNOL C#CC(C)(O)CC "tensor([-0.2863, 0.1892, 0.1297, 0.4821, 0.3689, -0.0218, -0.5242, 0.2490, 0.2313, -0.0296, -0.7042, 0.2739, 0.6773, 0.1340, -0.1441, 0.1844, -0.3718, 0.6792, 0.0392, 0.1053, -0.1896, 0.2369, -0.4477, 0.1633, 0.1365, -0.1496, -0.0137, 0.4972, 0.3207, -0.2342, -2.5286, 0.2098])" CHEMBL501849 SIMEPREVIR COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C "tensor([-0.0177, 0.0076, 0.0376, 0.0709, 0.1767, -0.0268, -0.0607, 0.1931, -0.0242, 0.1403, -0.3105, -0.0586, 0.2101, 0.0521, -0.1544, -0.0324, -0.1757, 0.2534, 0.0033, -0.2757, -0.2912, 0.3487, -0.0238, 0.0484, 0.0539, -0.1844, -0.0974, 0.2535, 0.0655, -0.1932, -1.3194, 0.0374])" CHEMBL501867 VINCRISTINE SULFATE CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O "tensor([-0.0604, 0.1247, 0.0785, 0.1653, -0.0270, -0.0332, -0.0162, 0.1949, 0.0054, 0.1589, -0.0379, 0.0884, 0.2811, -0.0387, -0.1140, 0.0481, -0.2165, -0.0435, -0.0926, -0.1507, -0.0990, 0.2367, -0.0127, 0.1190, 0.1186, -0.1494, -0.1554, 0.1495, 0.0978, 0.0440, -1.0748, 0.0357])" CHEMBL502 DONEPEZIL COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2 "tensor([-0.1246, 0.1411, 0.4517, 0.3645, 0.2078, -0.0069, 0.0336, 0.3895, 0.1391, 0.2250, -0.3875, 0.0373, 0.5071, 0.1269, -0.1725, -0.0984, -0.3651, 0.2849, -0.0670, -0.3423, -0.2346, 0.6604, -0.2999, -0.0164, 0.0777, -0.5121, -0.1185, 0.2753, 0.2173, -0.2236, -2.6013, 0.0697])" CHEMBL502097 MIPOMERSEN SODIUM COCCO[C@H]1[C@@H](O)[C@H](COP(=O)([O-])S[C@H]2[C@H](COP(=O)([O-])S[C@H]3[C@H](COP(=O)([O-])S[C@H]4[C@H](COP(=O)([O-])S[C@H]5[C@@H](OCCOC)[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]5COP(=O)([O-])S[C@H]5C[C@H](n6cc(C)c(N)nc6=O)O[C@@H]5COP(=O)([O-])S[C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5COP(=O)([O-])S[C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5COP(=O)([O-])S[C@H]5C[C@H](n6cc(C)c(N)nc6=O)O[C@@H]5COP(=O)([O-])S[C@H]5C[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]5COP(=O)([O-])S[C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5COP(=O)([O-])S[C@H]5C[C@H](n6cc(C)c(N)nc6=O)O[C@@H]5COP(=O)([O-])S[C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5COP(=O)([O-])S[C@H]5C[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]5COP(=O)([O-])S[C@H]5C[C@H](n6cnc7c(N)ncnc76)O[C@@H]5COP(=O)([O-])S[C@H]5[C@@H](OCCOC)[C@H](n6cc(C)c(N)nc6=O)O[C@@H]5COP(=O)([O-])S[C@H]5[C@@H](OCCOC)[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5COP(=O)([O-])S[C@H]5[C@@H](OCCOC)[C@H](n6cc(C)c(N)nc6=O)O[C@@H]5COP(=O)([O-])S[C@H]5[C@@H](OCCOC)[C@H](n6cc(C)c(N)nc6=O)O[C@@H]5COP(=O)([O-])S[C@H]5[C@@H](OCCOC)[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]5CO)O[C@H](n5cc(C)c(N)nc5=O)[C@H]4OCCOC)O[C@H](n4cnc5c(N)ncnc54)[C@H]3OCCOC)O[C@H](n3cc(C)c(N)nc3=O)[C@H]2OCCOC)O[C@@H]1n1cc(C)c(N)nc1=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] "tensor([-0.0416, -0.0437, -0.0942, 0.1233, 0.0701, 0.0142, -0.0840, 0.1251, -0.0902, 0.1254, 0.0205, -0.0388, -0.0504, -0.1166, -0.1511, 0.0765, 0.0258, 0.0248, 0.2553, -0.1159, -0.0289, 0.0649, -0.0311, 0.0281, 0.1740, 0.0477, -0.0470, 0.0477, 0.0317, -0.0704, 0.0393, -0.0780])" CHEMBL502109 BENZALKONIUM CHLORIDE CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-] "tensor([-4.1857e-02, -1.1467e-01, -2.5700e-02, 5.4336e-01, -1.7014e-01, -5.3103e-02, -3.4374e-01, 2.8957e-01, 9.2601e-02, 3.8213e-01, -3.0493e-01, -2.6984e-02, 4.2511e-01, -2.4447e-02, -3.1236e-01, 2.2378e-01, -2.6026e-01, 1.9046e-01, -1.6611e-03, -6.2163e-01, -2.8989e-01, 4.5143e-01, 7.9515e-02, 1.9247e-01, 1.6993e-01, -5.5853e-01, -5.0103e-01, 4.9628e-01, 3.9062e-03, -4.2984e-02, -3.3034e+00, 1.8086e-01])" CHEMBL502135 XYLOSE OC1OC[C@@H](O)[C@H](O)[C@H]1O "tensor([ 0.1045, 0.2770, -0.2090, 0.3022, 0.0921, -0.3670, -0.0210, 0.1630, 0.1068, -0.1843, 0.2840, 0.0198, -0.0704, -0.1751, -0.3911, 0.1062, -0.1301, 0.0397, -0.0155, -0.4224, -0.2740, 0.3198, -0.1308, 0.0698, -0.4238, 0.4686, 0.1120, -0.1097, 0.1162, 0.1095, -1.4862, 0.3729])" CHEMBL502182 ELAGOLIX SODIUM COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)[O-])c3ccccc3)c2=O)c1F.[Na+] "tensor([-0.1627, 0.1060, 0.3538, 0.2238, 0.0760, -0.0999, 0.1175, 0.2574, 0.1179, 0.0278, -0.3707, -0.0474, 0.3617, 0.1356, -0.2457, -0.0530, -0.1479, 0.0938, 0.0036, -0.1934, -0.1205, 0.4111, -0.1117, 0.0928, -0.0598, -0.2607, -0.1028, 0.1121, 0.2288, -0.0502, -1.4993, -0.0658])" CHEMBL502835 NINTEDANIB COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1 "tensor([-0.0136, -0.0261, 0.0063, 0.0467, 0.1139, -0.0135, -0.1930, 0.2121, 0.0352, -0.0248, -0.3235, -0.0677, 0.4218, 0.1494, -0.2195, -0.0205, -0.2504, 0.2616, 0.0466, -0.1844, -0.2758, 0.5404, -0.1506, 0.0478, 0.0674, -0.2413, -0.0588, 0.3520, 0.0418, -0.1124, -1.7581, 0.0278])" CHEMBL503 LOVASTATIN CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 "tensor([-0.0584, 0.3168, -0.1347, 0.4604, -0.3753, -0.0596, -0.2379, 0.5729, 0.0289, 0.1275, -0.4115, 0.1580, 0.2117, 0.0572, -0.3983, 0.0828, -0.1641, 0.1810, 0.1252, -0.4524, -0.1166, 0.4935, -0.1759, 0.1490, 0.0380, -0.3297, -0.1849, 0.4697, 0.2700, -0.1104, -2.5941, 0.4834])" CHEMBL503160 FUMARIC ACID O=C(O)/C=C/C(=O)O "tensor([-0.0845, -0.0206, -0.2364, -0.0282, 0.0407, -0.1109, 0.0420, 0.1175, 0.0084, 0.2841, -0.2399, 0.0537, -0.1708, 0.2224, -0.0462, 0.0175, -0.0491, -0.0355, -0.0830, 0.1945, -0.0575, 0.1915, -0.2461, -0.1247, 0.1365, 1.1029, 0.3509, -0.2241, -0.0112, 0.0347, -0.2089, -0.0032])" CHEMBL504 DIMETHYL SULFOXIDE C[S+](C)[O-] "tensor([ -1.2620, 0.5074, 0.4860, 2.2657, 0.4572, -0.1681, -2.4373, 2.0788, 0.9976, 0.4475, -2.3947, -0.7889, 3.3675, 0.7899, -1.4815, -0.5762, -1.7106, 1.6941, -0.4828, -2.4973, -2.0049, 4.4712, -1.6784, 0.0782, 0.2388, -2.5583, -0.8053, 2.4636, 1.3573, -1.0100, -19.3518, 0.2756])" CHEMBL504760 CAMPHOR CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 "tensor([-0.5693, 0.0700, 0.3671, 0.7613, 0.1308, -0.2121, -0.7174, 0.5807, 0.4008, 0.1739, -0.6922, -0.2652, 1.2980, 0.5644, -0.4103, -0.0803, -0.6028, 0.5870, -0.4217, -0.9275, -0.7495, 1.4931, -0.0974, 0.1099, 0.3316, -0.6351, -0.6529, 1.1207, 0.7194, -0.3289, -6.8671, 0.5174])" CHEMBL505 CHLORPHENIRAMINE CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 "tensor([-0.3529, 0.0206, 0.4486, 0.2975, -0.0276, 0.0337, -0.0242, 0.4551, 0.2625, 0.0300, -0.5336, -0.0183, 0.8522, 0.2587, -0.3132, -0.2221, -0.4617, 0.3626, -0.2494, -0.4049, -0.2261, 1.0584, -0.4731, -0.0140, 0.0093, -0.7579, -0.2748, 0.3154, 0.4327, 0.1758, -3.9497, 0.1790])" CHEMBL506 PRIMAQUINE COc1cc(NC(C)CCCN)c2ncccc2c1 "tensor([-0.0746, 0.0305, 0.3137, 0.2083, 0.2140, 0.0418, -0.3046, 0.5072, 0.1928, 0.1880, -0.6092, -0.2127, 0.6837, 0.1659, -0.3017, 0.0071, -0.3006, 0.4361, -0.1544, -0.5968, -0.6262, 0.7973, -0.3007, -0.0584, -0.0349, -0.6569, -0.1417, 0.6887, 0.3449, -0.5832, -3.9478, 0.1199])" CHEMBL506110 SULTAMICILLIN CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C "tensor([-0.1278, 0.1216, 0.0590, 0.2445, 0.1116, -0.0441, -0.0912, 0.1483, 0.1322, 0.3296, -0.3297, -0.0927, 0.4331, 0.1927, -0.1038, -0.0243, -0.3214, 0.1084, -0.0542, -0.1369, -0.2265, 0.2911, -0.1812, 0.0882, 0.1591, -0.2168, -0.1148, 0.4379, 0.1160, -0.0795, -1.7607, 0.0466])" CHEMBL506247 TANNIC ACID O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1 "tensor([ 0.0020, -0.2009, -0.2530, -0.3054, 0.2392, 0.1017, 0.0860, -0.0430, -0.0380, -0.0281, -0.1655, -0.1582, 0.0936, 0.3156, -0.0954, -0.0576, -0.1353, 0.0592, 0.0303, 0.0294, 0.2590, 0.1641, 0.1021, -0.1074, 0.2140, 0.0583, 0.1385, 0.1083, -0.0918, 0.0835, 0.1659, 0.0320])" CHEMBL506569 LANATOSIDE C CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O "tensor([-1.5085e-01, -5.1815e-02, -2.7040e-02, 2.2628e-01, 2.5140e-02, 4.2847e-02, -1.6193e-01, 2.9073e-01, -1.3621e-01, 2.4701e-01, -5.8298e-02, -6.4735e-02, 2.2029e-02, -6.5254e-02, -2.5127e-01, -4.9060e-03, -1.1381e-01, 8.3557e-04, 1.5323e-01, -1.7486e-01, -1.8230e-01, 1.4073e-01, -1.3853e-01, 2.2689e-02, 1.1758e-01, -3.0737e-01, -1.6267e-01, 1.2831e-01, 1.3650e-01, -1.0677e-01, -9.1461e-01, 1.2202e-01])" CHEMBL507674 CEFOPERAZONE CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O "tensor([-0.0367, 0.0805, 0.1105, 0.2333, 0.0263, -0.1304, -0.1608, 0.1810, 0.0189, 0.1607, -0.1523, 0.0496, 0.4111, 0.2082, -0.1414, 0.1002, -0.1947, 0.1028, -0.0211, -0.2856, -0.0682, 0.3490, -0.1003, 0.1328, 0.2239, -0.0551, -0.0573, 0.4547, 0.0310, 0.0224, -1.6718, 0.0489])" CHEMBL507870 TELAVANCIN CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)c(CNCP(=O)(O)O)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O "tensor([-0.0165, -0.0649, 0.0347, 0.0841, 0.0712, -0.0437, 0.1027, 0.1169, 0.0139, 0.0757, -0.1420, 0.0665, 0.1486, 0.0245, -0.0987, 0.0361, -0.0021, 0.0654, -0.0060, -0.1681, -0.0465, 0.0643, 0.0804, -0.0133, 0.0054, -0.1257, 0.0220, 0.1679, 0.0169, 0.0468, -0.4728, -0.0167])" CHEMBL508102 CARBIMAZOLE CCOC(=O)n1ccn(C)c1=S "tensor([-0.1392, 0.3585, 0.1210, 0.6815, -0.2669, -0.4120, -0.7562, 0.7690, 0.1844, 0.3281, -0.5222, 0.0737, 1.1680, 0.5866, -0.7841, 0.2138, -0.5921, 0.3692, -0.1438, -0.6960, -0.3498, 1.4234, 0.0872, 0.3394, 0.3460, -0.4599, -0.5208, 1.3728, 0.3275, -0.1733, -6.6428, 0.1554])" CHEMBL508338 THIMEROSAL CC[Hg]SC1=CC=CC=C1C(=O)[O-].[Na+] "tensor([ 6.1394e-02, 1.6861e-01, 4.0181e-01, 4.8587e-01, -2.8849e-01, -2.8545e-01, -3.1375e-01, 7.4363e-01, -1.9822e-04, 2.4749e-01, -8.6835e-01, 1.9019e-01, 1.2069e+00, 3.0713e-01, -6.6448e-01, 7.3527e-02, -4.0927e-01, 2.5770e-01, 1.1512e-01, -2.6260e-01, -4.9659e-01, 1.0824e+00, 4.1517e-02, 3.2878e-01, -1.9237e-01, -6.9129e-01, -1.5198e-01, 1.1836e+00, 4.6695e-01, -9.3801e-01, -5.6050e+00, 3.3187e-01])" CHEMBL509 MECLOFENAMIC ACID Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl "tensor([-0.2580, 0.1070, 0.9521, 0.4851, 0.1123, -0.2615, 0.1614, 0.4110, 0.3237, 0.2787, -0.7680, 0.0364, 0.9484, 0.2277, -0.5493, -0.1124, -0.5049, 0.3806, -0.0741, -0.3057, 0.1620, 1.0274, -0.3596, -0.0393, -0.0155, -0.6850, -0.3774, 0.3721, 0.5097, -0.0739, -3.8857, 0.2208])" CHEMBL509924 DIFLUCORTOLONE C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO "tensor([-0.2116, 0.1020, -0.0821, 0.4334, 0.0694, -0.2955, -0.2898, 0.3764, -0.0168, 0.0464, -0.4793, 0.0686, 0.4192, 0.2978, -0.6971, -0.1169, -0.3605, 0.3094, -0.0886, -0.4161, -0.1290, 0.5763, -0.1952, -0.0338, -0.0750, -0.2542, -0.1142, 0.3387, 0.3606, -0.0177, -2.5169, 0.0210])" CHEMBL51 KETANSERIN O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 "tensor([ 0.0697, -0.0341, 0.0310, -0.2426, 0.0875, 0.0427, 0.0253, 0.0375, -0.0539, -0.0110, 0.0376, -0.0195, 0.0142, 0.0066, -0.0089, 0.1084, -0.0145, -0.0334, -0.0401, 0.0246, -0.0858, 0.0426, -0.0390, -0.0556, 0.1202, 0.2312, 0.0462, -0.0441, -0.0911, -0.2160, 0.0478, -0.0021])" CHEMBL511 PYRILAMINE COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 "tensor([ 0.0470, 0.0620, 0.3880, 0.1710, 0.2222, 0.0407, -0.0744, 0.4917, -0.0059, 0.1664, -0.4866, 0.0412, 0.7412, 0.1406, -0.3103, -0.1605, -0.4513, 0.3808, 0.1877, -0.3992, -0.7396, 0.9262, -0.2570, 0.0337, -0.0093, -0.5678, -0.0331, 0.6396, 0.0685, -0.9275, -3.5150, 0.0709])" CHEMBL511142 BUPRENORPHINE CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 "tensor([ 0.0792, 0.0754, 0.2183, 0.1911, 0.1479, -0.0059, 0.0549, 0.0721, 0.1514, 0.1772, -0.2336, -0.0312, 0.3884, 0.0260, -0.2549, -0.0564, -0.4197, 0.2245, -0.3134, -0.3378, -0.1705, 0.5474, -0.2315, 0.0731, -0.0515, -0.3618, -0.4671, 0.1598, 0.2547, 0.0196, -2.1036, 0.2139])" CHEMBL512351 BETRIXABAN COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 "tensor([-0.1897, -0.1341, 0.2587, -0.0287, 0.2252, -0.0260, -0.0777, 0.3910, -0.1033, -0.0305, -0.5491, -0.0040, 0.5492, 0.1176, -0.3843, -0.0794, -0.2910, 0.2630, -0.0130, -0.1990, -0.3838, 0.6272, -0.0975, -0.0130, 0.0284, -0.2914, 0.0787, 0.5094, 0.1684, -0.4816, -2.2040, 0.0669])" CHEMBL513 CARMUSTINE O=NN(CCCl)C(=O)NCCCl "tensor([-0.1942, 0.0169, -0.1791, 0.0875, -0.1241, -0.0338, 0.1378, -0.0087, 0.0765, 0.1876, 0.2108, -0.2914, -0.0289, 0.1583, -0.0146, 0.0271, 0.0668, -0.0456, -0.0902, -0.1187, -0.0787, -0.0576, 0.0559, -0.1064, -0.0277, 0.7498, 0.0069, -0.0975, -0.1206, -0.0116, -0.0803, -0.1060])" CHEMBL514 LOMUSTINE O=NN(CCCl)C(=O)NC1CCCCC1 "tensor([-0.1662, -0.0289, -0.1225, 0.0143, -0.0368, 0.0160, 0.0635, 0.0269, 0.0538, 0.2163, 0.1641, -0.2576, -0.1186, 0.0100, -0.0418, 0.1612, 0.0709, -0.0028, -0.1012, -0.2433, -0.0522, -0.1326, 0.0069, -0.0271, 0.0666, 0.5584, -0.1078, -0.1809, -0.1349, -0.0647, -0.0711, -0.1024])" CHEMBL514446 DEHYDROCHOLIC ACID C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C "tensor([-0.3226, 0.1259, 0.0335, 0.3638, -0.0594, -0.1113, -0.1771, 0.4394, 0.1377, 0.0359, -0.3062, -0.0389, 0.4191, 0.1102, -0.2036, -0.0841, -0.1317, 0.1485, -0.2063, -0.4838, -0.3835, 0.4289, -0.0065, -0.0441, -0.0067, -0.3139, -0.2411, 0.4440, 0.3278, -0.0405, -2.4720, 0.2935])" CHEMBL514800 APREMILAST CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC "tensor([-0.0186, 0.0514, 0.0867, 0.1281, -0.0673, 0.0760, -0.1370, 0.2379, -0.0179, 0.0916, -0.4329, 0.0860, 0.5190, 0.2620, -0.2837, 0.0111, -0.2508, 0.1144, 0.0929, -0.1241, -0.1542, 0.6067, 0.0179, 0.0506, 0.2276, -0.2611, -0.0347, 0.6463, -0.0686, -0.3215, -2.3492, 0.0715])" CHEMBL515 CHLORAMBUCIL O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1 "tensor([-0.1807, -0.1094, 0.4353, 0.1904, -0.0466, 0.0136, 0.4185, -0.1008, 0.1030, 0.2859, 0.1115, -0.1318, 0.0076, 0.0470, 0.0619, -0.0065, -0.1394, -0.0074, -0.1981, -0.0425, 0.2362, -0.0072, -0.1529, -0.1653, 0.0222, 0.2286, -0.0215, -0.2335, -0.0574, 0.2905, 0.0064, 0.0403])" CHEMBL515606 CILAZAPRIL CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O "tensor([-0.0476, 0.1679, 0.3219, 0.3568, -0.1838, -0.1237, -0.0873, 0.3609, 0.1739, 0.2759, -0.1765, 0.0918, 0.4838, 0.0972, -0.2318, 0.1287, -0.2537, 0.1482, -0.0481, -0.4227, 0.0060, 0.4763, -0.1918, 0.2029, 0.1570, -0.3570, -0.2834, 0.3137, 0.0765, 0.0830, -2.5841, 0.1698])" CHEMBL515914 AZARIBINE CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O "tensor([-0.2929, 0.1542, -0.1027, 0.4097, 0.0264, -0.1062, -0.1765, 0.2249, 0.1202, 0.2811, -0.3196, -0.2193, 0.5039, 0.3229, -0.3561, -0.0418, -0.5216, 0.1895, -0.0393, -0.2703, -0.4178, 0.6602, -0.1680, 0.1367, 0.1593, -0.2081, -0.2369, 0.7455, 0.2534, -0.1979, -2.7776, 0.0465])" CHEMBL516 CYPROHEPTADINE CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1 "tensor([-2.0550e-01, 1.1047e-01, 1.8384e-01, 3.5870e-01, -1.8562e-03, 6.7497e-03, -2.8573e-01, 4.5164e-01, 2.9087e-01, -6.2213e-04, -6.0556e-01, -7.2910e-02, 7.7080e-01, 2.3919e-01, -2.3509e-01, -2.2373e-01, -2.5760e-01, 2.3213e-01, -1.9082e-01, -2.3369e-01, -2.9912e-01, 7.2053e-01, -3.4432e-01, 4.3562e-02, -5.0305e-02, -6.1790e-01, -2.6546e-01, 3.4296e-01, 3.3239e-01, 2.6933e-02, -3.3888e+00, 1.1912e-01])" CHEMBL516476 METHYLATROPINE NITRATE C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2.O=[N+]([O-])[O-] "tensor([-0.1735, 0.1750, 0.2160, 0.3492, 0.1057, -0.0467, -0.3823, 0.4308, 0.1128, 0.1360, -0.4377, -0.0630, 0.4381, 0.0417, -0.2241, -0.1100, -0.2978, 0.1768, -0.0247, -0.4227, -0.2424, 0.7517, -0.2417, -0.0270, 0.2222, -0.4810, -0.2500, 0.1464, 0.2017, -0.1180, -2.8481, 0.0050])" CHEMBL517 DISOPYRAMIDE CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C "tensor([-0.0909, -0.0813, -0.0521, 0.2135, -0.1453, -0.0342, -0.2899, 0.3613, 0.1995, -0.0341, -0.4299, -0.1067, 0.8233, 0.3051, -0.2786, -0.0974, -0.1491, 0.2323, -0.0592, -0.2820, -0.2282, 0.5096, -0.1579, 0.1173, -0.0501, -0.5005, -0.3961, 0.5067, 0.2360, -0.0570, -2.9898, 0.1615])" CHEMBL517199 XIPAMIDE Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O "tensor([-0.2778, 0.0219, 0.6845, 0.2829, 0.1031, -0.1713, -0.0049, 0.2807, 0.3560, 0.2054, -0.6194, -0.0747, 0.7614, 0.3657, -0.5068, -0.1216, -0.4887, 0.3386, -0.1671, -0.3716, 0.2814, 0.8054, -0.3016, -0.1610, 0.2573, -0.4931, -0.2700, 0.3821, 0.4031, 0.2763, -3.1847, 0.1993])" CHEMBL517712 ATROPINE CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2 "tensor([-0.2811, 0.2068, 0.2387, 0.4129, 0.0783, -0.0161, -0.3464, 0.5356, 0.2025, 0.1338, -0.5201, -0.0982, 0.5744, 0.1543, -0.2779, -0.1432, -0.4238, 0.2970, -0.1759, -0.4473, -0.2901, 0.8877, -0.3281, 0.0213, 0.1979, -0.5372, -0.3662, 0.3147, 0.3149, -0.1309, -3.5545, 0.0596])" CHEMBL518520 RALTEGRAVIR POTASSIUM Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2C)o1.[K+] "tensor([-0.2618, 0.1610, 0.8135, 0.4512, 0.0908, -0.2062, 0.1072, 0.2579, 0.1933, 0.1919, -0.5808, -0.0161, 0.5137, 0.1464, -0.2755, 0.0954, -0.4456, 0.2304, -0.0516, -0.2520, 0.2455, 0.5573, -0.4295, 0.0658, 0.1173, -0.2077, -0.3464, 0.1011, 0.3624, 0.3046, -2.1530, 0.1190])" CHEMBL521 IBUPROFEN CC(C)Cc1ccc(C(C)C(=O)O)cc1 "tensor([-3.8042e-01, 1.4592e-01, 8.0062e-01, 7.5648e-01, -1.1243e-01, -1.8040e-01, -9.4080e-02, 6.2738e-01, 2.7458e-01, 2.9278e-01, -7.4705e-01, 7.8326e-02, 1.1089e+00, 2.4514e-01, -4.5210e-01, -2.4888e-02, -6.0423e-01, 4.7600e-01, -3.4814e-01, -5.7369e-01, -8.1596e-02, 1.2065e+00, -3.6312e-01, -8.6417e-04, 2.0642e-01, -8.8830e-01, -4.7239e-01, 6.3480e-01, 4.9631e-01, 1.8117e-01, -5.0210e+00, 2.9257e-01])" CHEMBL521686 OLAPARIB O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1 "tensor([-0.1190, 0.0543, -0.1153, -0.1716, 0.0334, 0.1177, -0.0114, 0.0625, -0.0700, -0.0510, -0.0200, -0.0575, 0.0475, 0.0955, 0.0055, -0.0190, -0.0040, -0.1071, -0.1150, 0.0868, 0.0263, 0.0655, -0.0299, -0.0664, 0.2030, 0.2217, 0.0058, -0.0662, -0.0743, -0.0303, 0.0791, 0.0086])" CHEMBL522038 XIMELAGATRAN CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N\O)cc1)C1CCCCC1 "tensor([-0.1932, 0.0499, 0.2950, 0.3435, -0.0129, -0.1108, -0.0227, 0.2809, 0.0420, 0.2096, -0.1895, 0.0796, 0.4314, 0.1304, -0.2402, 0.0937, -0.1423, 0.1712, -0.1228, -0.4410, 0.0145, 0.3978, -0.1035, 0.1501, 0.1647, -0.2657, -0.2297, 0.3798, 0.1834, 0.0851, -2.2398, 0.0839])" CHEMBL523299 UMECLIDINIUM BROMIDE OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.[Br-] "tensor([ 0.2380, 0.0617, 0.3744, 0.0156, 0.0630, -0.0262, 0.0568, 0.0719, -0.0040, -0.0012, 0.0265, 0.0573, 0.1875, 0.1642, 0.0603, 0.1612, 0.1339, 0.1704, 0.0878, -0.0897, 0.1242, 0.1514, -0.0985, -0.0543, -0.0668, -0.1356, -0.0480, -0.2125, -0.0562, 0.1812, -0.3372, -0.0098])" CHEMBL524 METHOXAMINE COc1ccc(OC)c(C(O)C(C)N)c1 "tensor([-0.2298, 0.1355, 0.3224, 0.3479, 0.2924, -0.0817, -0.3515, 0.6765, 0.1552, 0.2376, -0.7961, -0.0725, 0.9691, 0.2602, -0.5177, -0.2976, -0.6246, 0.5673, -0.1961, -0.5859, -0.7140, 1.1342, -0.2783, -0.0216, 0.0600, -0.6990, -0.1213, 0.8451, 0.2865, -0.8020, -4.9874, 0.1113])" CHEMBL524004 MEPENZOLATE C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1 "tensor([-0.1496, -0.0539, -0.0974, 0.1501, 0.0095, -0.0414, -0.3236, 0.3869, 0.1590, -0.0643, -0.4539, -0.1338, 0.6427, 0.2711, -0.3118, -0.1242, -0.2611, 0.2700, -0.0965, -0.2893, -0.3191, 0.7432, -0.3255, 0.0798, 0.0189, -0.4663, -0.1681, 0.3498, 0.2406, -0.0718, -2.9757, 0.0345])" CHEMBL52440 DEXTROMETHORPHAN COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3 "tensor([-0.2634, 0.0874, 0.1685, 0.4604, 0.2429, -0.0226, -0.1988, 0.5337, -0.0096, 0.1711, -0.5769, -0.2363, 0.7231, -0.0088, -0.3961, -0.0834, -0.4198, 0.4119, -0.0839, -0.4278, -0.5403, 0.9196, -0.1452, 0.0796, -0.0652, -0.6278, -0.1808, 0.5801, 0.1253, -0.6047, -3.6857, 0.0648])" CHEMBL525076 ENFUVIRTIDE CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O "tensor([ 0.1122, -0.1330, 0.1503, 0.0816, -0.0101, -0.0770, 0.1183, 0.0810, 0.0415, -0.0039, 0.0057, 0.0767, -0.0174, 0.0827, -0.0559, -0.0465, 0.0847, -0.0434, 0.0575, -0.2478, -0.0323, -0.0271, 0.0677, -0.0778, -0.0156, -0.0044, -0.0821, 0.0327, 0.2745, 0.1402, -0.0767, -0.0480])" CHEMBL525610 TERIPARATIDE CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C "tensor([ 0.1379, -0.1600, 0.1364, 0.0942, 0.0158, -0.0788, 0.1082, 0.0944, 0.0236, 0.0305, 0.0462, 0.0478, -0.0409, 0.0804, -0.0709, -0.0297, 0.1298, -0.0014, 0.1016, -0.3416, -0.0399, -0.0258, 0.0794, -0.0476, 0.0024, 0.0048, -0.0932, 0.0372, 0.3129, 0.1349, -0.1197, -0.0464])" CHEMBL526 PROPOFOL CC(C)c1cccc(C(C)C)c1O "tensor([-0.3302, 0.1988, 0.4611, 0.6635, -0.1784, -0.1487, -0.4282, 0.6404, 0.3385, 0.2339, -0.8255, -0.0884, 1.3745, 0.2832, -0.6072, -0.1110, -0.5771, 0.4987, -0.4094, -0.5751, -0.1791, 1.2887, -0.2257, 0.0952, 0.1397, -0.9918, -0.6231, 0.8500, 0.4548, -0.0819, -5.8374, 0.3155])" CHEMBL527 PIROXICAM CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O "tensor([-7.3420e-02, -3.0735e-03, 1.4661e-01, 1.2304e-01, 7.9696e-02, -1.1051e-01, -3.4574e-01, 4.7344e-01, 2.4057e-01, -3.0637e-02, -6.7529e-01, -9.6506e-02, 7.7830e-01, 3.1278e-01, -3.7014e-01, -1.7158e-01, -2.8837e-01, 2.6931e-01, -2.9515e-02, -2.0620e-01, -3.7211e-01, 6.9340e-01, -3.5493e-01, 1.3313e-01, -1.0981e-01, -3.2525e-01, -1.0840e-01, 5.5870e-01, 2.5963e-01, -3.9879e-01, -3.2108e+00, 6.1365e-02])" CHEMBL528 CEFTIZOXIME CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 "tensor([-0.1686, 0.0750, 0.0040, 0.2295, 0.1731, -0.0780, -0.4242, 0.4762, 0.1600, 0.0630, -0.5784, -0.0721, 0.5755, 0.2386, -0.2779, -0.0208, -0.4031, 0.3259, -0.0586, -0.4615, -0.3773, 0.5717, -0.3692, 0.1861, 0.1730, -0.1680, -0.1989, 0.5061, 0.1905, -0.0700, -2.9433, 0.0604])" CHEMBL529 AZITHROMYCIN CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O "tensor([-0.0704, 0.0506, 0.0120, 0.1845, 0.0404, 0.0029, -0.2103, 0.1248, -0.0705, 0.2667, -0.0399, -0.0509, 0.1811, -0.0201, -0.3555, 0.1941, -0.2043, -0.0064, 0.2024, -0.1626, -0.0880, 0.3238, -0.0326, 0.1047, 0.0835, -0.2613, -0.1272, 0.2137, 0.0503, -0.0974, -1.3288, 0.1092])" CHEMBL529437 COCAINE HYDROCHLORIDE COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C.Cl "tensor([-0.1244, 0.2603, -0.0830, 0.2824, -0.1049, 0.0692, -0.4162, 0.3614, 0.1684, 0.0181, -0.4417, -0.2720, 0.5617, 0.2911, -0.3390, -0.0426, -0.4466, 0.3673, -0.0196, -0.2750, -0.3411, 0.9342, -0.3596, 0.1261, 0.0678, -0.3694, -0.2291, 0.4174, 0.1734, -0.1594, -3.1721, 0.1610])" CHEMBL529888 GLIBORNURIDE Cc1ccc(S(=O)(=O)NC(=O)N[C@H]2[C@H]3CC[C@@](C)([C@H]2O)C3(C)C)cc1 "tensor([-0.4073, 0.0792, 0.7883, 0.3200, 0.2009, -0.3043, -0.0444, 0.2649, 0.4087, 0.3138, -0.3681, -0.0887, 0.6361, 0.1943, -0.4642, 0.1170, -0.4349, 0.2210, -0.1799, -0.6114, 0.0688, 0.6176, -0.2348, -0.1229, 0.2050, -0.2182, -0.2924, 0.2704, 0.4861, 0.2434, -2.8923, 0.2103])" CHEMBL53 APOMORPHINE CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3 "tensor([-0.3860, 0.0257, 1.0264, 0.5316, 0.1836, 0.0140, 0.2426, 0.3931, 0.3849, 0.3173, -0.5439, -0.0820, 0.8332, 0.1858, -0.3581, -0.2399, -0.5469, 0.4129, -0.2003, -0.3805, 0.3239, 1.1064, -0.4621, -0.1041, 0.1167, -0.7961, -0.3412, 0.1134, 0.3814, 0.3036, -3.7257, 0.1146])" CHEMBL530 AMDINOCILLIN CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O "tensor([-2.1153e-01, -1.1722e-01, -8.1837e-02, 5.9275e-01, 1.2148e-01, -1.2179e-01, -1.3428e-01, 3.1238e-01, 1.3971e-01, 4.6228e-01, -4.2043e-01, -1.0444e-01, 6.7123e-01, 1.4843e-01, -3.6727e-01, -9.3711e-02, -3.9555e-01, 3.1663e-01, -1.2499e-01, -5.3408e-01, -4.3296e-01, 4.1864e-01, -1.6973e-01, 8.6510e-02, -2.0574e-03, -4.4478e-01, -3.2747e-01, 8.2115e-01, 4.0723e-01, -2.6502e-01, -3.3606e+00, 2.1701e-01])" CHEMBL531 PERGOLIDE CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 "tensor([-0.0835, 0.3123, 0.2205, 0.3646, -0.2444, 0.0063, -0.1617, 0.3979, -0.0186, 0.2259, -0.3514, 0.2068, 0.6277, -0.0097, -0.4139, 0.1208, -0.2307, 0.2440, -0.0561, -0.3986, -0.1895, 0.9054, -0.0487, 0.1103, 0.2069, -0.6624, -0.2638, 0.5500, 0.1673, 0.0951, -3.5248, 0.2969])" CHEMBL532 ERYTHROMYCIN CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O "tensor([-0.1004, 0.0655, 0.0158, 0.1429, 0.0422, -0.0574, -0.1962, 0.1411, -0.0609, 0.2727, -0.0678, -0.0174, 0.2314, -0.0035, -0.3421, 0.1547, -0.2289, -0.0228, 0.1000, -0.1626, -0.1291, 0.2787, -0.0471, 0.1367, 0.0541, -0.2458, -0.0882, 0.2199, 0.0496, -0.0579, -1.3611, 0.1175])" CHEMBL53292 ISOXICAM Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1 "tensor([-0.2306, 0.0466, 0.7483, 0.3790, 0.0324, -0.2113, -0.0854, 0.3269, 0.3553, 0.2302, -0.6705, -0.0199, 0.7657, 0.3210, -0.4862, -0.1078, -0.4945, 0.2937, -0.1332, -0.2967, 0.1916, 0.6705, -0.4512, -0.0707, 0.2029, -0.3990, -0.3162, 0.3847, 0.4629, 0.2369, -3.1909, 0.2241])" CHEMBL533 IBUTILIDE CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 "tensor([-0.1491, -0.1093, 0.1068, 0.4043, -0.2505, -0.0121, -0.0774, 0.2589, 0.1155, 0.2229, -0.1594, -0.0154, 0.5634, 0.0742, -0.3656, 0.1380, -0.2829, 0.2728, -0.0913, -0.4539, -0.0928, 0.5465, -0.0416, 0.1287, 0.0936, -0.4562, -0.3393, 0.5308, 0.0906, 0.0532, -3.0026, 0.1931])" CHEMBL534 KETOTIFEN CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1 "tensor([-1.5168e-01, 1.0784e-01, -5.9803e-02, 4.2129e-01, -1.0448e-01, 1.1027e-01, -3.5607e-01, 5.2023e-01, 2.4952e-01, -1.0434e-01, -6.5793e-01, -1.4993e-01, 7.1493e-01, 1.4577e-01, -2.7274e-01, -1.6098e-01, -2.4724e-01, 2.8286e-01, -1.2165e-01, -2.2694e-01, -4.9140e-01, 6.1740e-01, -2.2817e-01, -2.0140e-04, -4.4782e-02, -5.6309e-01, -2.7721e-01, 4.9047e-01, 2.8951e-01, -8.3130e-03, -3.3774e+00, 1.1256e-01])" CHEMBL53418 DANTHRON O=C1c2cccc(O)c2C(=O)c2c(O)cccc21 "tensor([ 0.2874, -0.1995, -0.1216, -0.4217, 0.3086, 0.1578, 0.3266, -0.0476, 0.0759, 0.1720, -0.2074, -0.0819, 0.1103, 0.2117, 0.1195, -0.0053, 0.1939, 0.0371, 0.1637, 0.2688, 0.1829, 0.3202, 0.1003, -0.1981, -0.2372, 0.1020, 0.2692, -0.0151, -0.0370, -0.4945, 0.0041, 0.0423])" CHEMBL53463 DOXORUBICIN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 "tensor([-5.8418e-02, 1.4629e-01, -1.3123e-01, 1.9522e-01, 2.1054e-01, 7.4709e-02, -9.0431e-02, 3.4048e-01, 1.3442e-01, 1.8474e-01, -3.1131e-01, -1.1664e-01, 3.8980e-01, 3.8499e-02, -1.7352e-01, -7.2930e-02, -3.0667e-01, 2.2059e-01, 1.8334e-02, -1.9838e-01, -8.3032e-02, 5.5945e-01, 1.2263e-03, -1.3902e-02, -1.9226e-02, -3.1803e-01, -6.7394e-02, 2.8057e-01, 8.3379e-02, -3.8484e-01, -1.7849e+00, 8.9582e-02])" CHEMBL535 SUNITINIB CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C "tensor([ 4.5247e-02, 1.2668e-01, -2.1075e-04, 1.9099e-01, -9.6986e-02, -7.8790e-03, -1.3009e-01, 3.0086e-01, 7.0507e-02, 6.2950e-02, -3.8746e-01, -2.3631e-02, 5.8262e-01, 9.6168e-02, -2.5515e-01, 1.8592e-01, -3.1709e-01, 2.7676e-01, -1.6582e-03, -1.8347e-01, -2.5365e-02, 6.5735e-01, 4.5627e-02, 1.7785e-01, 8.5445e-02, -3.7875e-01, -3.3530e-01, 3.9496e-01, 1.4927e-01, 1.6870e-01, -2.6508e+00, 2.0260e-01])" CHEMBL535396 RIMANTADINE HYDROCHLORIDE CC(N)C12CC3CC(CC(C3)C1)C2.Cl "tensor([-2.2770e-01, 3.0689e-01, -2.2634e-01, 5.7106e-01, -1.6369e-01, -1.8304e-01, -3.3376e-01, 7.9539e-01, 3.6759e-01, 3.9543e-01, -6.9679e-01, 4.1612e-01, 8.8100e-01, 2.7784e-01, -4.8096e-01, -1.5918e-01, -5.8312e-01, 5.7022e-01, -5.3343e-01, -7.5985e-01, -7.3513e-01, 1.1278e+00, -3.3318e-01, -5.3109e-04, 2.5307e-01, -9.3571e-01, -4.4106e-01, 9.7483e-01, 4.7921e-01, 3.8195e-02, -5.4139e+00, 2.5619e-01])" CHEMBL535650 MEFLOQUINE HYDROCHLORIDE Cl.OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1 "tensor([-0.1588, 0.0241, 0.1432, 0.0969, 0.1584, -0.0331, -0.0491, 0.1110, -0.0664, -0.0625, -0.2164, 0.0827, 0.1242, -0.0242, -0.0753, 0.1203, -0.0336, 0.1216, -0.0484, -0.0619, -0.0454, 0.1274, -0.0503, 0.1178, 0.1325, -0.1531, -0.1841, -0.0742, 0.1884, 0.0797, -0.5206, 0.0575])" CHEMBL537 HYDROQUINONE Oc1ccc(O)cc1 "tensor([ 0.3266, -0.2890, 0.5169, -0.2517, 0.4739, -0.0517, 0.3338, 0.2607, 0.0534, -0.2493, -0.2933, 0.1419, 0.2042, -0.0734, -0.2420, -0.0479, 0.0120, 0.1415, -0.0936, -0.1776, -0.5146, 0.3916, -0.0331, -0.4039, -0.4475, 0.3734, 0.7270, 0.1642, -0.1396, -0.6324, -1.9356, 0.3329])" CHEMBL537669 YOHIMBINE HYDROCHLORIDE COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21.Cl "tensor([-0.1509, 0.1861, 0.3160, 0.4498, -0.0090, 0.0192, -0.0516, 0.3254, 0.1257, 0.0859, -0.3905, -0.2520, 0.3854, 0.1153, -0.2645, -0.0834, -0.3457, 0.3467, -0.0295, -0.2293, -0.1095, 0.8946, -0.2648, 0.1117, -0.0188, -0.5502, -0.4142, 0.1687, 0.2033, 0.0102, -2.6987, 0.0793])" CHEMBL538943 VINORELBINE TARTRATE CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O "tensor([ 7.2411e-03, 7.5713e-02, 6.4460e-02, 1.3676e-01, 1.4125e-02, -7.4042e-02, -5.3873e-02, 1.6143e-01, -6.1263e-03, 1.3030e-01, -9.8630e-02, 8.6092e-02, 1.7984e-01, 6.3607e-02, -1.1894e-01, -6.9608e-04, -2.2079e-01, 4.2429e-03, -5.9705e-02, -7.1150e-02, -8.7737e-02, 2.5099e-01, -3.0466e-02, 1.0102e-01, 1.3298e-01, -6.7934e-02, -1.0876e-01, 1.5144e-01, 1.1259e-01, 5.7047e-02, -8.7532e-01, 1.5132e-02])" CHEMBL539 ACETIC ACID CC(=O)O "tensor([-1.1432e+00, 3.8150e-01, 5.1339e-01, 2.3974e+00, -7.4784e-02, -4.2761e-01, -2.1179e+00, 2.1684e+00, 1.2731e+00, 9.3527e-01, -2.3906e+00, -5.5461e-01, 3.8152e+00, 1.2191e+00, -1.8420e+00, -5.1177e-01, -2.0084e+00, 1.3744e+00, -6.4280e-01, -2.0400e+00, -1.7595e+00, 3.7012e+00, -1.0204e+00, -1.1478e-03, 4.2828e-01, -2.2404e+00, -1.7026e+00, 3.4932e+00, 1.5063e+00, -8.3327e-01, -1.9299e+01, 8.5878e-01])" CHEMBL539697 DABIGATRAN ETEXILATE CCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 "tensor([-0.1220, -0.0719, 0.1197, 0.0395, -0.0267, 0.0170, 0.0545, 0.2171, -0.0588, 0.1014, -0.2429, -0.0468, 0.3835, 0.2310, -0.2171, 0.0046, -0.0998, 0.0452, -0.0032, -0.1953, -0.2056, 0.2488, 0.0089, 0.0789, -0.0329, -0.1969, -0.0476, 0.5087, 0.0890, -0.3662, -1.5951, 0.0807])" CHEMBL539770 TERODILINE HYDROCHLORIDE CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C.Cl "tensor([-0.0931, 0.1514, 0.3621, 0.1939, -0.2926, 0.0639, -0.0757, 0.4142, 0.4811, 0.0563, -0.4752, 0.0182, 0.7892, 0.2763, -0.3110, 0.0919, -0.4155, 0.2618, -0.2454, -0.1954, -0.2495, 0.8257, -0.2812, 0.0068, 0.0318, -0.6001, -0.4866, 0.2446, 0.4472, 0.1544, -3.3795, -0.0109])" CHEMBL54 HALOPERIDOL O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 "tensor([-0.0812, -0.2334, -0.0884, -0.1463, 0.0533, 0.1321, 0.0536, -0.0262, -0.1651, -0.0699, -0.0588, -0.0639, 0.1050, 0.0009, 0.0340, 0.0477, 0.0275, -0.0045, -0.0476, 0.0357, -0.0794, 0.0715, 0.0435, -0.1689, 0.1334, 0.1260, 0.0765, -0.0863, -0.1803, 0.1463, 0.0415, 0.0622])" CHEMBL541 BENZOIC ACID O=C(O)c1ccccc1 "tensor([ 0.0107, -0.1034, -0.1975, -0.5288, -0.1020, 0.0826, 0.0692, 0.0465, -0.0149, -0.1051, -0.0978, -0.1806, 0.1387, 0.2963, -0.0081, 0.1019, 0.2000, -0.1726, -0.0670, 0.3028, -0.0046, 0.2506, -0.1311, -0.1084, -0.0046, 0.6793, 0.1286, -0.4284, 0.0229, -0.0066, -0.2044, -0.0465])" CHEMBL54126 NEOSTIGMINE BROMIDE CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-] "tensor([-0.3843, 0.4475, 0.0640, 0.3639, 0.1342, -0.0845, -0.6038, 0.5517, 0.1820, 0.2649, -0.7778, -0.1339, 0.6743, 0.4787, -0.3882, -0.0565, -0.4791, 0.6085, -0.3060, -0.6577, -0.3727, 0.9687, -0.4392, 0.1156, 0.2372, -0.3753, -0.1682, 0.8545, 0.3465, -0.3201, -4.3452, 0.0753])" CHEMBL542 AMINOBENZOIC ACID Nc1ccc(C(=O)O)cc1 "tensor([-0.7099, 0.0399, 0.1987, 0.4805, 0.4422, 0.1173, -0.4230, 0.3060, 0.4772, -0.6282, -0.4403, 0.0960, 0.5636, -0.0875, -0.5260, -0.1634, -0.2750, 0.4536, 0.0523, -0.1999, -0.5203, 0.9211, -0.3055, -0.0903, -0.0895, -0.3674, 0.2327, 0.3869, 0.2082, -0.2217, -4.4390, 0.5541])" CHEMBL542541 HYDRALAZINE HYDROCHLORIDE Cl.NNc1nncc2ccccc12 "tensor([ 0.1490, 0.0476, 0.3632, -0.2466, 0.0581, 0.0820, -0.0660, 0.1379, -0.0049, -0.1223, -0.2357, 0.1509, 0.3158, -0.0869, -0.1310, 0.1873, -0.0562, 0.2588, 0.0335, 0.1704, -0.4713, 0.3022, -0.0594, -0.0935, -0.0749, -0.3533, -0.0234, 0.3319, 0.4142, -0.4796, -1.2416, 0.1476])" CHEMBL54349 ALPIDEM CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12 "tensor([-1.3588e-01, -1.1705e-01, 1.5560e-01, 1.4216e-01, -2.3048e-03, 9.8663e-03, -1.3236e-01, 3.3234e-01, -1.2213e-01, 1.2261e-01, -4.7746e-01, 4.7139e-02, 6.8855e-01, 1.6765e-01, -2.7522e-01, 5.6593e-02, -2.6084e-01, 1.9162e-01, -3.8223e-02, -1.8440e-01, -2.2701e-01, 5.7767e-01, -5.7245e-03, 9.1254e-02, 8.5333e-02, -3.8549e-01, -1.1033e-01, 6.6843e-01, 2.6187e-02, -2.7972e-01, -2.8488e+00, 2.5046e-01])" CHEMBL544 MEQUINOL COc1ccc(O)cc1 "tensor([-3.5593e-01, 2.6164e-02, 7.3127e-01, 4.8023e-01, 3.5351e-01, -6.7211e-02, -4.8332e-01, 1.0518e+00, 2.6652e-01, 2.1780e-01, -1.3718e+00, -2.1065e-01, 1.6679e+00, 5.4113e-01, -7.0912e-01, -2.9751e-01, -9.4975e-01, 9.3049e-01, -2.4178e-01, -9.7566e-01, -1.2715e+00, 1.9454e+00, -6.3753e-01, -9.7652e-02, -5.8648e-02, -1.1515e+00, 2.2026e-04, 1.5554e+00, 5.3872e-01, -1.2134e+00, -8.4410e+00, 3.0189e-01])" CHEMBL544428 MIANSERIN HYDROCHLORIDE CN1CCN2c3ccccc3Cc3ccccc3C2C1.Cl "tensor([-0.0716, 0.3071, 0.6564, 0.4269, 0.0570, -0.0411, 0.0282, 0.4348, 0.2978, 0.1998, -0.5253, -0.0110, 0.7399, 0.2060, -0.2372, -0.2088, -0.3904, 0.2799, -0.1081, -0.3306, -0.3197, 0.9169, -0.4128, 0.0437, -0.0960, -0.6758, -0.1924, 0.3025, 0.3093, -0.3075, -3.5430, 0.0602])" CHEMBL544665 FINGOLIMOD HYDROCHLORIDE CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.Cl "tensor([-0.0476, -0.0949, -0.0288, 0.6306, -0.1769, -0.0967, -0.3502, 0.3861, 0.2083, 0.3514, -0.5287, 0.0940, 0.6088, 0.0323, -0.2261, 0.0581, -0.3363, 0.2279, -0.1962, -0.3128, -0.2811, 0.3434, 0.0557, 0.0998, 0.0145, -0.4941, -0.4192, 0.6794, -0.0540, 0.0103, -3.4275, 0.2277])" CHEMBL545 ALCOHOL CCO "tensor([-8.6983e-01, 7.3380e-01, 5.4042e-01, 2.6808e+00, -1.4811e+00, -8.5107e-01, -2.4358e+00, 2.8443e+00, 7.4205e-01, 1.3869e+00, -2.7836e+00, 4.5110e-01, 5.1428e+00, 1.5886e+00, -2.5151e+00, 4.3396e-01, -1.7952e+00, 1.6791e+00, -1.0269e+00, -2.1658e+00, -9.5783e-01, 4.9802e+00, -1.9728e-02, 1.1778e+00, 3.2971e-01, -3.1359e+00, -2.0197e+00, 5.1575e+00, 1.4783e+00, -7.7749e-01, -2.7143e+01, 1.6313e+00])" CHEMBL546 OXPRENOLOL C=CCOc1ccccc1OCC(O)CNC(C)C "tensor([ 4.2927e-02, 2.2594e-01, 2.0404e-01, 1.4474e-01, 6.2516e-02, 5.6617e-04, 1.5615e-02, 3.0828e-01, 2.7507e-01, 1.7800e-02, -2.0234e-01, 2.1682e-01, 4.3784e-01, 2.4158e-01, -2.6288e-01, -1.7872e-01, -1.6558e-01, 3.7204e-01, -5.5885e-02, -4.4539e-01, -5.9202e-01, 3.6878e-01, -1.6349e-01, 4.4741e-02, 1.6543e-01, -5.8324e-01, -2.8908e-01, 5.0268e-01, 2.0902e-01, -6.0305e-01, -2.3354e+00, -7.9940e-04])" CHEMBL547 ISOTRETINOIN CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1 "tensor([-0.1629, -0.0051, -0.0552, 0.5976, 0.2004, -0.1154, -0.5074, 0.5144, 0.3041, 0.3393, -0.9144, 0.1664, 0.6207, 0.1751, -0.2996, -0.0669, -0.4027, 0.3764, -0.0707, -0.3093, -0.3566, 0.5119, -0.4689, 0.0336, 0.1736, -0.3088, -0.1889, 0.6902, 0.2308, 0.0203, -3.3619, 0.2318])" CHEMBL548 DINOPROSTONE CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O "tensor([-2.5442e-01, 6.8692e-02, -5.1379e-02, 4.0273e-01, -1.9692e-01, -7.1648e-02, -1.5628e-01, 4.7921e-01, -1.2008e-02, 2.9602e-01, -3.7609e-01, 4.0846e-02, 3.2429e-01, 1.5655e-01, -3.9875e-01, -3.7809e-02, -1.4464e-01, 1.2170e-01, -1.0045e-01, -4.8258e-01, -3.9916e-01, 5.1821e-01, 2.1421e-01, 1.5516e-01, 1.4601e-01, -5.0928e-01, -4.3563e-01, 5.1114e-01, 2.4353e-01, 3.1118e-03, -3.1296e+00, 1.0833e-01])" CHEMBL549 CITALOPRAM CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 "tensor([-0.4889, -0.1292, 0.4378, 0.3802, 0.0718, 0.0952, 0.0184, 0.3709, 0.0917, 0.0354, -0.4157, -0.1325, 0.6902, 0.1765, -0.2635, -0.1598, -0.3566, 0.3201, -0.1846, -0.3909, -0.0827, 0.7735, -0.3211, -0.0807, 0.1064, -0.5739, -0.1964, 0.3587, 0.2948, 0.1372, -3.0729, 0.1788])" CHEMBL54976 TRYPTOPHAN N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O "tensor([-0.2317, 0.1302, 0.5871, 0.3083, 0.2620, 0.0247, 0.1374, 0.2146, 0.6136, -0.2614, -0.2211, 0.1090, 0.4420, 0.0973, -0.2957, -0.2493, -0.1757, 0.1971, 0.0254, -0.2471, 0.0460, 0.7307, -0.2799, 0.0323, -0.2452, -0.3851, -0.1935, -0.1883, 0.3551, 0.5435, -2.9429, 0.3140])" CHEMBL55 PENTAMIDINE N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1 "tensor([ 0.0303, -0.3120, 0.1647, -0.1032, 0.1560, 0.0485, 0.0905, 0.1142, -0.0985, -0.1110, -0.1309, -0.0377, 0.0447, -0.0527, -0.2100, 0.0963, -0.0689, 0.0833, 0.0599, -0.1427, -0.2080, 0.0983, -0.0122, -0.0815, 0.0120, 0.0649, 0.1781, 0.0324, -0.1109, -0.2876, -0.5142, 0.0786])" CHEMBL550 PILOCARPINE CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C "tensor([-0.0705, 0.3009, -0.0302, 0.7646, -0.4406, -0.2500, -0.4413, 0.6813, 0.1000, 0.1809, -0.4536, 0.1732, 0.9697, 0.4396, -0.4918, -0.0365, -0.2658, 0.3757, -0.1534, -0.4796, -0.2349, 0.9978, -0.1605, 0.2230, -0.1032, -0.5436, -0.3289, 1.1723, 0.3928, -0.0769, -5.2389, 0.5074])" CHEMBL550348 DEFERASIROX O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1 "tensor([ 0.0340, -0.0662, -0.0659, -0.4523, -0.0654, 0.0806, -0.0602, -0.0072, 0.0351, -0.1713, -0.2303, -0.1250, 0.0898, 0.2626, -0.1207, 0.0179, 0.0916, -0.1217, -0.0705, 0.1720, 0.0102, 0.0833, -0.0444, -0.0818, 0.0918, 0.2256, 0.1429, -0.0900, 0.0846, 0.0852, 0.0539, -0.0017])" CHEMBL550495 METHYLENE BLUE CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O.O.O.[Cl-] "tensor([-0.1177, 0.2101, 0.2520, 0.1826, 0.1777, -0.0928, -0.4511, 0.3871, 0.2087, 0.1333, -0.6126, -0.0143, 0.4969, 0.2020, -0.3628, -0.0166, -0.3235, 0.4394, -0.1120, -0.4318, -0.4299, 0.6382, -0.2338, -0.0842, 0.0972, -0.3110, 0.0558, 0.6601, 0.2055, -0.3674, -3.0370, 0.0236])" CHEMBL551466 ACLIDINIUM BROMIDE O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-] "tensor([ 0.0647, -0.0160, -0.0302, -0.1072, 0.1278, 0.0234, -0.0079, 0.1117, -0.1018, 0.1285, -0.0225, 0.0885, 0.0350, -0.0630, 0.0325, 0.0722, 0.0978, -0.0028, 0.1430, -0.0350, -0.0632, -0.0242, -0.0839, -0.0443, 0.0594, 0.0875, 0.0499, -0.1159, -0.0892, -0.2095, 0.0722, -0.0208])" CHEMBL552659 FLUNARIZINE HYDROCHLORIDE Cl.Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1 "tensor([-7.4679e-02, 2.2065e-02, 2.9925e-01, -4.0459e-02, 4.6059e-02, -1.9534e-05, 1.3209e-01, 4.4924e-02, -8.8350e-02, -5.3021e-02, -1.8773e-02, 1.7783e-01, 1.8103e-01, 6.8896e-02, -2.8288e-02, -3.5070e-02, -1.1676e-01, 1.3598e-01, -1.4353e-02, -1.0324e-02, -5.2887e-02, 2.5697e-01, -9.3741e-02, -6.1814e-02, 1.3650e-01, -2.6369e-01, 3.6183e-04, -6.8679e-02, 1.6695e-01, 1.8951e-01, -4.0048e-01, 1.0432e-01])" CHEMBL553 ERLOTINIB C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1 "tensor([ 0.0754, -0.1209, 0.0117, -0.0958, 0.1504, 0.0835, 0.0032, 0.0267, -0.0698, 0.0759, -0.0870, 0.0962, 0.1416, 0.0808, -0.0898, 0.0027, -0.0481, 0.2039, 0.1306, -0.0718, -0.1873, 0.0992, -0.1082, -0.0245, 0.0991, -0.1877, 0.0598, 0.2530, 0.1571, -0.0768, -0.4735, 0.1346])" CHEMBL553025 VINORELBINE CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2 "tensor([-0.0446, 0.1012, 0.1202, 0.1452, 0.0019, -0.0281, -0.0082, 0.1823, -0.0242, 0.1539, -0.0696, 0.0588, 0.2907, 0.0462, -0.1184, 0.0199, -0.1940, -0.0132, -0.1286, -0.1254, -0.0873, 0.3035, -0.0197, 0.1366, 0.1041, -0.2057, -0.1781, 0.1750, 0.1712, 0.0565, -1.2534, 0.0547])" CHEMBL554 LAPATINIB CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 "tensor([-0.1665, -0.1057, 0.5533, 0.1083, 0.1709, 0.0176, 0.2091, 0.1543, 0.0768, 0.1433, -0.2384, -0.0274, 0.4541, 0.0900, -0.1516, -0.1219, -0.2089, 0.2450, -0.0985, -0.2008, 0.0578, 0.6088, -0.2649, -0.0881, -0.0443, -0.4229, -0.1035, 0.1424, 0.2209, 0.1125, -1.7846, 0.0988])" CHEMBL55400 PROFLAVINE Nc1ccc2cc3ccc(N)cc3nc2c1 "tensor([-0.4179, -0.1612, 0.2921, -0.1331, 0.3596, 0.2487, -0.3380, -0.0457, 0.2327, -0.4008, -0.3953, 0.1051, 0.3822, -0.0816, -0.1757, -0.1222, -0.0892, 0.2736, -0.1076, -0.0726, -0.3689, 0.7938, -0.1780, -0.3554, -0.0489, -0.4530, 0.3247, 0.3930, 0.1276, 0.0334, -2.7101, 0.5523])" CHEMBL556 DEFEROXAMINE CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN "tensor([-0.3010, -0.0966, -0.1102, 0.4335, -0.0979, 0.0894, -0.1108, 0.2123, 0.2182, 0.1631, -0.0222, -0.2700, 0.3248, 0.0200, -0.1834, 0.0546, -0.3050, 0.1188, -0.2285, -0.4056, -0.1229, 0.0772, -0.1226, 0.0722, 0.1084, -0.2074, -0.4886, 0.4793, 0.0266, -0.2763, -1.8502, 0.0811])" CHEMBL55643 COPPER [Cu] "tensor([ 0.1093, 0.1297, 0.0706, -0.2986, -0.1547, 0.0647, -0.1350, -0.1195, -0.1092, 0.1163, 0.3177, -0.2511, -0.0697, -0.0988, -0.0219, 0.0452, 0.0128, 0.0257, 0.1150, -0.1238, -0.2227, 0.2365, 0.4444, -0.1750, 0.0858, -0.1569, -0.1450, -0.2958, 0.1370, -0.0270, -0.4721, -0.0527])" CHEMBL556578 MORPHINE HYDROCHLORIDE CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.Cl "tensor([-0.2468, 0.0652, -0.0645, 0.2768, 0.1637, 0.0337, -0.3298, 0.5310, 0.1519, 0.1465, -0.4672, -0.2187, 0.5950, 0.2275, -0.3850, -0.2269, -0.2638, 0.3481, -0.1392, -0.4635, -0.3078, 0.7094, -0.1966, -0.0120, 0.1117, -0.5857, -0.2322, 0.4781, 0.2479, -0.1282, -3.3778, 0.1391])" CHEMBL557555 CIPROFIBRATE CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O "tensor([-0.2705, 0.0408, 0.2778, 0.3807, 0.1816, -0.0048, -0.2222, 0.6050, 0.0951, 0.2700, -0.8327, 0.0199, 0.8549, 0.2678, -0.3820, -0.1323, -0.4366, 0.3309, -0.1090, -0.3951, -0.5636, 0.7346, -0.3069, -0.0494, 0.0988, -0.5095, -0.1573, 0.9283, 0.2931, -0.6121, -4.1470, 0.2660])" CHEMBL558 MEXILETINE Cc1cccc(C)c1OCC(C)N "tensor([-0.5493, 0.1646, 1.1337, 0.7250, -0.0380, -0.2630, 0.1995, 0.4473, 0.6041, 0.4859, -0.6872, 0.0484, 1.2835, 0.4102, -0.6687, -0.2662, -0.8556, 0.6737, -0.3221, -0.7003, 0.3451, 1.4458, -0.7111, -0.1628, 0.2160, -1.0097, -0.7238, 0.5133, 0.6861, 0.3546, -5.8030, 0.3624])" CHEMBL559 DEXTROTHYROXINE N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O "tensor([-0.1370, -0.0416, 0.4059, 0.1057, 0.4959, 0.0679, 0.2942, 0.1800, 0.3596, 0.0144, -0.3308, 0.0517, 0.2888, 0.2117, -0.2010, -0.2145, -0.2099, 0.2621, 0.0881, -0.2440, 0.1725, 0.3882, -0.0647, -0.1939, 0.0071, -0.2561, 0.2403, 0.1173, 0.1032, 0.0172, -1.7602, 0.2509])" CHEMBL559180 ISOXSUPRINE HYDROCHLORIDE CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1.Cl "tensor([ 0.1338, 0.0860, 0.1814, 0.2877, 0.1091, -0.2530, -0.2699, 0.5433, 0.1367, 0.2686, -0.5654, 0.2098, 0.6276, 0.2580, -0.3092, -0.0337, -0.3106, 0.3368, 0.0247, -0.4206, -0.5532, 0.6622, -0.1649, 0.0578, 0.0657, -0.4422, -0.1341, 0.6298, 0.2956, -0.3351, -3.2366, 0.1180])" CHEMBL561 LOMEFLOXACIN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21 "tensor([-0.1275, -0.0234, -0.0987, 0.3187, 0.0380, -0.0851, -0.2533, 0.3873, 0.0751, 0.1280, -0.4070, 0.0495, 0.6401, 0.2493, -0.3941, 0.0440, -0.0950, 0.3599, -0.1035, -0.4623, 0.0281, 0.4490, -0.0514, 0.2111, 0.1648, -0.3045, -0.2536, 0.6875, 0.1390, -0.0300, -3.1268, 0.2389])" CHEMBL562 GRISEOFULVIN COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O "tensor([-0.1058, 0.1185, 0.0143, 0.3092, 0.1989, -0.1222, -0.2130, 0.4875, 0.1930, 0.1716, -0.6444, -0.0798, 0.5963, 0.2758, -0.3443, -0.1042, -0.5186, 0.3715, -0.0238, -0.3867, -0.3488, 0.6018, -0.3558, 0.1220, 0.0118, -0.2691, 0.0323, 0.6426, 0.1608, -0.4568, -2.9972, 0.2465])" CHEMBL563 FLURBIPROFEN CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1 "tensor([-0.1710, -0.0987, 0.2092, 0.2968, -0.1002, -0.0798, -0.2196, 0.4584, 0.3162, 0.0826, -0.6876, 0.0241, 1.0081, 0.3805, -0.3242, -0.0393, -0.3366, 0.3863, -0.1561, -0.2839, -0.0917, 1.1598, -0.2502, -0.0195, -0.0102, -0.8112, -0.2924, 0.7288, 0.4586, 0.0647, -4.1525, 0.3018])" CHEMBL56367 NIMESULIDE CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1 "tensor([-0.0173, 0.0160, 0.4366, 0.0965, 0.2246, -0.0895, -0.1735, 0.4810, 0.1628, 0.1427, -0.6567, -0.1070, 0.7279, 0.3071, -0.3447, -0.2215, -0.2210, 0.2930, -0.0717, -0.4423, -0.6188, 0.6738, -0.3549, -0.0779, -0.1684, -0.4623, 0.2234, 0.7028, 0.2753, -0.8095, -3.5632, 0.0578])" CHEMBL564 PROMAZINE CN(C)CCCN1c2ccccc2Sc2ccccc21 "tensor([ 0.1040, 0.0499, 0.4018, 0.1295, 0.1716, -0.0377, -0.0171, 0.5338, 0.1764, 0.2457, -0.5779, -0.0864, 0.7550, 0.3005, -0.3604, -0.2176, -0.3771, 0.3034, 0.1150, -0.4001, -0.7394, 0.7348, -0.3272, 0.1000, -0.2577, -0.5575, 0.0083, 0.7041, 0.2899, -1.0713, -3.7485, 0.0701])" CHEMBL564085 TROLEANDOMYCIN CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)[C@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@H]2C)O[C@@H](C)[C@@H]1OC(C)=O "tensor([-0.1955, 0.0552, -0.0363, 0.2736, 0.0591, 0.0382, -0.1408, 0.2539, -0.1143, 0.2159, -0.1532, -0.0195, 0.1554, -0.0996, -0.1879, 0.0118, -0.3196, 0.0053, 0.0811, -0.1623, -0.3292, 0.2264, -0.1249, 0.0113, 0.1868, -0.2209, -0.0625, 0.1826, 0.0867, -0.2458, -1.1208, -0.0269])" CHEMBL565 CLOFIBRATE CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 "tensor([-0.1568, 0.1189, 0.3227, 0.2882, -0.0542, -0.0534, -0.2382, 0.5685, -0.0464, 0.2680, -0.7993, 0.0654, 1.0016, 0.3968, -0.4497, 0.1991, -0.4280, 0.3127, -0.0177, -0.3615, -0.3369, 0.9987, -0.1011, 0.2368, 0.1465, -0.4806, -0.1505, 1.1782, 0.1473, -0.6983, -4.9224, 0.3363])" CHEMBL56564 TROPISETRON CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1c[nH]c3ccccc13)C2 "tensor([-0.2628, 0.0932, -0.0590, 0.1996, 0.0511, 0.0463, -0.3900, 0.5135, 0.1226, 0.0225, -0.5925, -0.1148, 0.5578, 0.1771, -0.3265, -0.1495, -0.3662, 0.3186, -0.0880, -0.4507, -0.4362, 0.9579, -0.2637, 0.1034, 0.0970, -0.5296, -0.3828, 0.4140, 0.3151, -0.1189, -3.5553, 0.1003])" CHEMBL566315 OBETICHOLIC ACID CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCC(=O)O)[C@@H]2[C@@H]1O "tensor([-1.8450e-01, 1.4762e-01, -1.1737e-02, 4.3145e-01, -1.3217e-01, -2.1500e-01, -2.2010e-01, 1.4756e-01, 8.7432e-02, -1.2145e-01, -1.3621e-01, 2.2260e-01, 4.2498e-01, 3.1839e-01, -6.3016e-01, 8.1129e-02, -2.5260e-01, -9.7722e-02, -1.3861e-01, -4.5748e-01, 8.2089e-02, 3.7419e-01, 7.9587e-02, -1.3257e-01, -8.6107e-02, -3.7230e-01, -3.1146e-01, 2.9279e-01, 1.0510e-01, -1.6349e-01, -2.4734e+00, -8.3806e-04])" CHEMBL566534 ARTEMETHER CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3 "tensor([-2.5762e-01, 7.1220e-02, 6.1591e-02, 3.6770e-01, 1.8556e-01, -1.4404e-02, -1.0861e-01, 3.7479e-01, 1.3326e-01, 3.9677e-01, -4.5098e-01, -7.3059e-02, 5.7366e-01, -3.9455e-02, -2.9034e-01, -2.9836e-02, -3.2769e-01, 5.0566e-01, -1.7169e-01, -6.9853e-01, -5.8705e-01, 7.0529e-01, 2.2683e-03, 8.6214e-02, 1.1383e-01, -6.1549e-01, -2.1983e-01, 5.4977e-01, 3.5985e-01, -3.6714e-01, -3.4678e+00, 2.6685e-01])" CHEMBL566752 FLORBETABEN F18 CNc1ccc(/C=C/c2ccc(OCCOCCOCC[18F])cc2)cc1 "tensor([-0.1916, -0.0504, 0.3124, 0.3078, 0.0240, -0.0573, -0.0615, 0.3428, 0.0668, 0.0810, -0.1944, -0.0071, 0.6136, 0.0698, -0.2384, -0.1056, -0.3738, 0.3736, -0.1784, -0.4675, -0.3011, 0.6226, -0.2495, -0.0473, 0.1051, -0.5227, -0.1561, 0.5670, 0.1484, -0.2047, -2.8186, 0.2043])" CHEMBL567 PERPHENAZINE OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 "tensor([ 0.2522, -0.0864, 0.2121, 0.0124, 0.2513, 0.0082, 0.2981, 0.0674, -0.0870, 0.1039, 0.0905, 0.0249, 0.0411, -0.0139, -0.1136, -0.0369, -0.0073, 0.0273, 0.2531, -0.2369, -0.3596, 0.0380, -0.0178, 0.0070, -0.1630, 0.0775, 0.2288, 0.1100, -0.1529, -0.6063, -0.4745, 0.0434])" CHEMBL567597 ARTEMISININ C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4 "tensor([-0.2201, 0.1271, 0.0267, 0.3613, -0.0515, -0.0730, -0.2106, 0.5264, 0.0173, 0.2223, -0.5915, -0.1540, 0.7300, 0.1981, -0.4586, 0.0118, -0.3218, 0.6159, -0.2880, -0.6203, -0.4538, 0.6253, -0.3268, 0.0229, -0.1894, -0.4508, -0.2128, 0.6990, 0.3289, -0.2319, -3.6030, 0.3614])" CHEMBL568 OXAZEPAM O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O "tensor([ 0.0094, -0.0479, 0.0770, -0.2757, 0.0665, -0.0173, 0.1076, 0.0737, -0.1696, -0.0913, -0.2241, -0.0042, 0.1560, 0.0282, -0.0490, 0.0551, 0.1079, -0.0780, -0.0452, 0.2024, -0.1269, 0.1135, 0.0009, -0.0707, -0.0716, 0.3072, 0.2344, -0.0830, 0.0081, -0.2390, 0.0467, 0.0271])" CHEMBL569 PROCAINE CCN(CC)CCOC(=O)c1ccc(N)cc1 "tensor([-1.6291e-01, -1.2601e-02, 1.4130e-02, 4.3466e-01, -1.8193e-01, -2.4950e-02, -4.6540e-01, 4.1893e-01, -2.4154e-02, 1.9653e-01, -3.2670e-01, 2.8711e-04, 9.6943e-01, 3.1428e-01, -4.7752e-01, 1.6284e-01, -3.8936e-01, 3.6788e-01, -8.3911e-03, -4.5866e-01, -1.8974e-01, 1.0423e+00, -9.3352e-02, 1.9656e-01, 2.8504e-01, -5.6109e-01, -2.9141e-01, 9.4910e-01, 8.7695e-02, -6.3721e-02, -4.6542e+00, 2.6928e-01])" CHEMBL569713 SCOPOLAMINE CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21 "tensor([-0.3686, 0.2752, 0.1987, 0.3579, 0.1514, -0.0764, -0.2731, 0.5043, 0.1200, 0.1821, -0.4756, -0.0559, 0.6018, 0.0942, -0.2575, -0.1620, -0.4087, 0.1716, -0.2285, -0.4423, -0.3808, 0.8370, -0.2943, 0.0711, 0.1928, -0.5607, -0.3407, 0.2782, 0.3033, -0.0528, -3.3799, 0.0356])" CHEMBL57 NEVIRAPINE Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1 "tensor([-1.9822e-02, 1.6599e-01, 6.7167e-01, 2.2729e-01, 8.1582e-02, -1.3927e-01, -2.9301e-03, 2.4677e-01, 4.1054e-01, 4.1639e-01, -7.9249e-01, 1.1259e-01, 7.7156e-01, 2.0415e-01, -1.6929e-01, -1.5460e-03, -5.4308e-01, 4.1295e-01, -1.2343e-01, -2.7878e-01, 2.8276e-05, 9.9182e-01, -5.4412e-01, 7.0953e-02, -9.6353e-02, -7.6272e-01, -7.5763e-01, 1.9226e-01, 4.7807e-01, 4.2768e-01, -3.7493e+00, 3.0643e-01])" CHEMBL570 TRIFLUPROMAZINE CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21 "tensor([-6.1805e-02, -1.4680e-02, 3.6091e-01, 1.9103e-01, 2.1514e-01, -2.9756e-02, -3.6523e-02, 4.7209e-01, 8.3790e-04, 1.7945e-01, -5.5923e-01, -4.1213e-02, 6.0701e-01, 1.6492e-01, -3.5042e-01, -1.4275e-01, -3.4379e-01, 2.9443e-01, 6.0441e-02, -3.4868e-01, -6.2598e-01, 6.3328e-01, -2.6753e-01, 8.7833e-02, -9.5868e-02, -4.2689e-01, 5.0078e-02, 6.1841e-01, 2.2334e-01, -8.7101e-01, -3.0736e+00, 9.4968e-02])" CHEMBL571 KETOPROFEN CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1 "tensor([-0.2646, -0.1041, 0.2314, 0.3004, -0.1843, -0.1205, -0.2322, 0.5466, 0.1971, -0.0333, -0.7445, 0.0699, 1.0254, 0.3256, -0.5015, -0.0759, -0.3259, 0.2975, -0.1352, -0.2564, -0.1724, 0.9422, -0.2888, 0.1158, 0.0401, -0.6798, -0.3124, 0.6102, 0.4918, 0.0823, -3.9156, 0.2548])" CHEMBL572 NITROFURANTOIN O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1 "tensor([-0.0200, 0.0817, 0.2359, -0.0313, 0.0452, -0.1052, 0.0810, -0.1059, 0.0363, 0.1317, -0.0882, -0.0718, 0.0459, 0.1544, -0.0640, -0.0526, -0.1049, -0.1104, -0.0352, 0.0061, 0.1237, 0.0574, -0.1534, -0.0605, 0.1952, 0.5207, 0.1438, -0.2042, -0.1603, 0.1498, -0.0155, -0.0280])" CHEMBL573 NIACIN O=C(O)c1cccnc1 "tensor([ 0.0147, -0.1784, -0.2521, -0.5628, -0.0060, 0.1063, 0.0878, 0.0839, -0.1049, 0.0289, -0.1084, -0.1016, 0.1173, 0.2411, -0.0356, 0.0029, 0.0667, -0.2336, -0.0434, 0.3205, -0.0348, 0.2083, -0.1364, -0.0377, 0.0155, 0.7022, -0.0273, -0.4680, 0.0681, 0.0522, -0.2194, 0.0108])" CHEMBL575 METHICILLIN COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 "tensor([-0.2168, -0.1303, 0.1928, 0.1158, 0.1772, -0.0724, -0.1454, 0.4599, 0.1013, 0.2391, -0.4418, 0.0594, 0.5041, 0.2974, -0.3671, -0.2215, -0.2640, 0.2848, -0.0636, -0.4891, -0.5450, 0.4374, -0.2996, 0.1145, 0.1053, -0.2757, 0.0722, 0.6306, 0.5055, -0.4912, -2.8127, 0.0608])" CHEMBL577 ENALAPRILAT C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O "tensor([-0.2631, -0.0338, 0.3390, 0.4644, -0.0508, -0.2000, 0.0294, 0.3710, 0.2270, 0.2071, -0.4221, -0.0421, 0.6075, 0.2349, -0.3348, -0.0304, -0.2656, 0.3280, -0.0981, -0.5851, -0.0540, 0.5952, -0.3082, 0.0171, -0.1068, -0.3907, -0.2331, 0.4547, 0.5882, 0.1188, -2.9285, 0.1940])" CHEMBL577736 TYROTHRICIN CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O "tensor([ 0.0296, 0.0721, 0.4824, 0.1572, -0.0181, -0.0819, 0.1131, 0.1019, 0.1510, 0.1370, -0.1651, -0.0339, 0.1350, 0.1011, -0.0230, -0.0007, -0.2160, 0.0690, -0.0707, -0.0753, 0.1045, 0.2341, -0.0624, -0.0083, 0.0926, -0.1787, -0.1938, -0.0316, 0.1218, 0.1771, -0.7086, 0.0183])" CHEMBL578 ENALAPRIL CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O "tensor([-0.1500, 0.0647, 0.3455, 0.4276, -0.1310, -0.1500, -0.0317, 0.3649, 0.1571, 0.2919, -0.2820, 0.0603, 0.5990, 0.1749, -0.2580, 0.0996, -0.2465, 0.1206, -0.0823, -0.3798, -0.0085, 0.4790, -0.1679, 0.1848, 0.0934, -0.3748, -0.2674, 0.4371, 0.2223, 0.1051, -2.8469, 0.1533])" CHEMBL579205 FLUTEMETAMOL CNc1ccc(-c2nc3ccc(O)cc3s2)cc1F "tensor([-0.0843, -0.0185, 0.3200, 0.0461, 0.0588, -0.0335, -0.3635, 0.3857, 0.1562, -0.0544, -0.7644, -0.0455, 0.8437, 0.1140, -0.2010, -0.0528, -0.3341, 0.4119, -0.3768, -0.2994, -0.5178, 1.0038, -0.2222, -0.1860, -0.0669, -0.7119, -0.0755, 0.8793, 0.3935, -0.3457, -3.9102, 0.3846])" CHEMBL58 MITOXANTRONE O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21 "tensor([ 0.1694, -0.1073, -0.1341, -0.1815, 0.3004, 0.0199, 0.2434, -0.0887, 0.0754, 0.1109, 0.0892, -0.1320, 0.0478, 0.1168, -0.0090, 0.0453, 0.1919, 0.1341, 0.0151, -0.2293, 0.1320, 0.0297, 0.1778, -0.0855, -0.1097, 0.1107, 0.0470, 0.0609, -0.1401, -0.2570, 0.0556, -0.0730])" CHEMBL580 LORAZEPAM O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O "tensor([-0.0083, 0.0162, 0.0731, -0.2273, 0.0570, -0.0092, 0.0705, 0.0646, -0.1577, -0.0928, -0.2641, -0.0169, 0.1432, 0.0043, -0.0641, 0.0339, 0.1153, -0.1168, -0.0707, 0.2159, -0.1142, 0.0913, 0.0289, -0.0623, -0.0665, 0.2977, 0.2403, -0.0791, 0.0504, -0.2334, 0.0581, 0.0529])" CHEMBL582 ISOPROPYL ALCOHOL CC(C)O "tensor([ -0.8673, 0.5787, 0.4223, 2.3665, -0.7123, -0.7107, -1.9670, 2.2498, 1.1179, 0.7666, -2.1621, -0.3824, 4.0491, 1.0476, -1.6968, -0.0388, -1.9892, 1.7069, -1.0227, -2.1499, -1.4005, 3.8823, -0.6881, 0.3639, 0.3121, -2.5516, -1.7668, 3.6574, 1.5482, -0.8109, -19.3543, 1.0431])" CHEMBL583 GREPAFLOXACIN Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1 "tensor([-0.2837, 0.1021, 0.4979, 0.5764, 0.2772, -0.2045, -0.0111, 0.3278, 0.2698, 0.2915, -0.4179, -0.0185, 0.6370, 0.1596, -0.3100, -0.0102, -0.3928, 0.4386, -0.1070, -0.4958, 0.3274, 0.5927, -0.3123, 0.0284, 0.1697, -0.3784, -0.4469, 0.2612, 0.2412, 0.1230, -2.8223, 0.1554])" CHEMBL58323 ERLOSAMIDE COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1 "tensor([-0.2525, 0.3300, 0.5939, 0.4757, -0.1495, -0.2005, -0.1148, 0.5622, 0.4898, 0.1174, -0.3832, -0.0679, 0.7832, 0.3451, -0.4092, -0.0594, -0.5419, 0.4262, -0.1555, -0.6095, -0.2625, 1.0449, -0.6387, 0.1435, -0.0461, -0.5404, -0.2079, 0.4388, 0.4925, 0.1554, -4.1418, 0.1073])" CHEMBL584 NELFINAVIR Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C "tensor([-3.7006e-02, 1.1334e-01, 3.9808e-01, 2.7052e-01, 1.2111e-01, -1.1414e-01, 1.4485e-01, 2.5685e-01, 1.1291e-01, 1.9699e-01, -2.7706e-01, 8.1784e-03, 3.1296e-01, 8.4024e-02, -2.7642e-01, 3.8602e-02, -2.3642e-01, 1.2142e-01, 1.1782e-01, -3.3743e-01, -6.0013e-02, 4.9239e-01, -1.3311e-01, -3.6829e-04, 5.7048e-02, -3.1150e-01, -2.7687e-01, 1.4656e-01, 3.0127e-01, -1.6524e-01, -1.7701e+00, 6.4517e-03])" CHEMBL585 TRIAMTERENE Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1 "tensor([ 0.1338, 0.1668, -0.1676, 0.0437, 0.2449, 0.1283, -0.2176, 0.0618, 0.4430, -0.1688, -0.4430, -0.0387, 0.2505, 0.0741, 0.0058, 0.0036, -0.0513, 0.2741, 0.1176, 0.0757, -0.3646, 0.5698, -0.2590, 0.0209, -0.3013, -0.3531, -0.0844, 0.0908, 0.2611, 0.0629, -2.3039, 0.3478])" CHEMBL58510 CHLOROQUINE PHOSPHATE CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O "tensor([-0.0825, 0.0402, -0.0936, 0.4038, -0.1091, -0.1594, -0.3111, 0.3476, 0.0864, 0.2232, -0.2300, 0.0954, 0.4670, 0.1188, -0.2946, 0.0435, -0.3372, 0.2285, -0.0565, -0.1773, -0.1295, 0.4842, -0.0669, 0.1046, 0.1875, -0.0946, -0.1963, 0.4930, 0.0361, -0.0540, -2.3793, 0.0836])" CHEMBL588 FENOLDOPAM Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1 "tensor([ 0.0814, -0.0019, 0.6051, 0.0295, 0.3311, -0.0315, 0.4430, 0.0886, 0.0452, -0.0264, -0.1261, 0.0731, 0.1146, -0.0921, -0.0790, -0.0018, -0.0668, 0.0944, -0.1441, -0.1693, 0.1099, 0.2322, 0.0324, -0.2095, -0.0511, 0.0129, 0.1558, -0.1953, -0.0501, -0.0026, -0.6331, 0.1346])" CHEMBL588046 QUININE HYDROCHLORIDE C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.Cl "tensor([-0.2401, 0.1517, -0.0302, 0.3440, 0.1610, -0.1446, -0.2254, 0.4085, 0.0641, 0.1778, -0.3794, 0.2710, 0.2034, 0.0451, -0.3020, -0.1768, -0.2854, 0.3183, 0.0020, -0.3162, -0.4065, 0.3675, -0.1111, 0.1169, 0.3909, -0.3004, -0.2258, 0.2916, 0.1815, 0.0177, -1.6972, -0.0058])" CHEMBL589 ROPINIROLE CCCN(CCC)CCc1cccc2c1CC(=O)N2 "tensor([-0.2498, 0.0388, 0.4941, 0.7206, -0.2344, -0.0237, 0.0093, 0.4056, 0.1815, 0.3843, -0.3141, 0.0641, 0.8736, 0.1611, -0.4283, -0.0218, -0.3632, 0.2564, -0.0807, -0.3446, 0.1569, 0.8615, -0.0879, 0.1629, 0.0929, -0.6954, -0.5032, 0.5637, 0.1635, 0.0987, -4.1471, 0.2177])" CHEMBL59 DOPAMINE NCCc1ccc(O)c(O)c1 "tensor([-5.8507e-01, 8.7086e-02, 8.6997e-01, 5.9788e-01, 4.4817e-01, 1.2412e-01, 1.4791e-01, 1.4040e-01, 8.1856e-01, -2.5199e-01, -2.8077e-01, 9.3799e-03, 5.5650e-01, 1.2290e-01, -4.7711e-01, -2.2559e-01, -4.2853e-01, 3.9923e-01, -6.0892e-02, -4.0860e-01, 2.7146e-01, 9.3951e-01, -3.1164e-01, -1.9674e-01, 1.3955e-03, -6.0081e-01, -9.8048e-02, -1.0374e-01, 2.7336e-01, 5.8949e-01, -4.0540e+00, 4.0609e-01])" CHEMBL590 MENADIONE CC1=CC(=O)c2ccccc2C1=O "tensor([-0.4119, 0.0668, 1.2459, 0.5984, 0.0902, -0.2211, 0.0522, 0.3831, 0.6465, 0.4437, -0.9140, -0.0255, 1.3357, 0.4784, -0.5189, -0.1718, -0.7735, 0.5853, -0.2538, -0.5161, 0.4696, 1.6117, -0.6196, -0.2555, 0.1310, -1.0941, -0.6309, 0.5562, 0.6907, 0.3350, -5.8015, 0.4451])" CHEMBL590540 CYSTINE N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O "tensor([-4.8382e-01, 8.6992e-02, -2.6901e-01, 6.7031e-01, 1.9498e-01, 9.7684e-03, -1.6381e-01, 3.6260e-01, 4.3604e-01, -3.1319e-01, 1.0650e-01, 5.5424e-02, 4.0087e-01, -1.4894e-03, -5.8792e-01, -3.1847e-01, -1.0522e-01, 3.2295e-01, 1.6454e-01, -4.8283e-01, -3.0365e-01, 6.2271e-01, -1.8277e-01, 5.3038e-02, -1.6490e-02, -1.0571e-01, 1.1401e-01, 2.9787e-01, 2.1496e-01, 1.4396e-01, -3.1142e+00, 2.1853e-01])" CHEMBL591 ETHCHLORVYNOL C#CC(O)(/C=C/Cl)CC "tensor([-0.1315, 0.1580, 0.0882, 0.4008, 0.3723, -0.1410, -0.4614, 0.2702, 0.1493, 0.0877, -0.6517, 0.4142, 0.4911, 0.0680, -0.0885, 0.0356, -0.3833, 0.5838, -0.0426, 0.1424, -0.2274, 0.1981, -0.3596, 0.0952, 0.1540, -0.1256, 0.0731, 0.3652, 0.2240, -0.0631, -1.9143, 0.2120])" CHEMBL591665 SODIUM ASCORBATE O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O.[Na+] "tensor([-0.1383, -0.1836, -0.0667, -0.0543, -0.0372, 0.1559, -0.0545, 0.1228, -0.0933, 0.1229, -0.1245, -0.2283, -0.2067, -0.0170, -0.1360, 0.1237, 0.1980, 0.0517, 0.1365, 0.1616, 0.2070, 0.0511, -0.3247, -0.0168, -0.0220, 0.4973, 0.1174, -0.0986, 0.0802, -0.1837, -0.0216, 0.0629])" CHEMBL592 LEVORPHANOL CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13 "tensor([-0.4259, 0.1015, 0.6488, 0.6471, 0.0615, 0.0172, -0.1301, 0.4959, 0.3205, 0.2756, -0.5656, -0.1887, 0.6988, 0.0510, -0.3031, -0.0803, -0.4969, 0.3381, -0.2126, -0.6913, -0.1778, 0.8072, -0.3403, -0.0506, 0.1055, -0.6845, -0.3814, 0.3400, 0.2734, 0.0860, -3.9581, 0.1738])" CHEMBL593 DELAVIRDINE CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 "tensor([-0.0352, -0.0477, 0.1027, 0.0696, -0.0071, -0.0782, -0.1978, 0.2381, 0.0509, 0.0717, -0.2925, -0.0082, 0.5785, 0.1721, -0.2901, -0.0552, -0.2751, 0.2390, -0.0633, -0.2884, -0.2839, 0.5260, -0.0777, 0.0137, 0.0671, -0.2990, -0.1432, 0.5812, 0.1482, -0.1517, -2.2599, 0.1714])" CHEMBL594 EMEDASTINE CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21 "tensor([-0.0414, 0.0937, 0.0859, 0.3282, -0.1291, -0.0349, -0.1478, 0.4068, 0.0320, 0.2998, -0.1213, 0.0512, 0.6536, 0.2161, -0.3740, 0.0986, -0.3049, 0.2380, 0.0740, -0.4389, -0.2556, 0.6527, -0.0717, 0.2993, 0.0862, -0.4084, -0.3614, 0.8118, 0.1032, -0.5433, -3.5692, 0.1695])" CHEMBL595 PIOGLITAZONE CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1 "tensor([-0.0591, 0.1384, 0.5769, 0.2557, -0.1499, -0.0753, 0.1831, 0.3860, -0.0716, 0.2467, -0.4512, 0.2402, 0.6390, 0.1043, -0.3775, -0.0361, -0.4371, 0.2240, -0.1659, -0.1872, -0.1310, 0.8300, -0.0127, 0.0528, 0.1840, -0.4965, -0.1975, 0.4988, 0.0978, -0.1819, -3.0673, 0.2053])" CHEMBL596 FENTANYL CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 "tensor([-0.0404, 0.1223, 0.5157, 0.3356, -0.1379, -0.0437, 0.1758, 0.3328, 0.1429, 0.3007, -0.3008, 0.0767, 0.6790, 0.3247, -0.1935, 0.0258, -0.1517, 0.1359, 0.0246, -0.2825, -0.0955, 0.5858, -0.1543, 0.1708, -0.0855, -0.5650, -0.3065, 0.4876, 0.2019, -0.2019, -3.1267, 0.1345])" CHEMBL597 PHENTOLAMINE Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1 "tensor([-0.3546, -0.0708, 0.9844, 0.3543, 0.0762, -0.1493, 0.2626, 0.3070, 0.2415, 0.3813, -0.5007, 0.0345, 0.8377, 0.3405, -0.3887, -0.2250, -0.5172, 0.3750, -0.1350, -0.4266, 0.0344, 0.7741, -0.4343, -0.2032, 0.0293, -0.6397, -0.2471, 0.5520, 0.4235, -0.1012, -3.5076, 0.2795])" CHEMBL599 MELOXICAM Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 "tensor([-0.1533, 0.1210, 0.6680, 0.3572, 0.0142, -0.2197, -0.0745, 0.3651, 0.4060, 0.2446, -0.7122, 0.0094, 0.7365, 0.3514, -0.4247, -0.0891, -0.5077, 0.2928, -0.0715, -0.3174, 0.1533, 0.6336, -0.4903, 0.0428, 0.1100, -0.3891, -0.4219, 0.3062, 0.4682, 0.2643, -3.2077, 0.2185])" CHEMBL6 INDOMETHACIN COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 "tensor([-0.2266, -0.1106, 0.1879, 0.1609, 0.2125, 0.0070, -0.2065, 0.4683, 0.0543, -0.0408, -0.7045, -0.0681, 0.6764, 0.1937, -0.3321, -0.1045, -0.3715, 0.3124, -0.0529, -0.2225, -0.4060, 0.6904, -0.1755, -0.0349, 0.0537, -0.3726, -0.0099, 0.5876, 0.1273, -0.3936, -2.9088, 0.0974])" CHEMBL600 ACETYLCYSTEINE CC(=O)N[C@@H](CS)C(=O)O "tensor([-2.9147e-01, 3.6713e-03, 2.1053e-01, 9.7101e-01, 1.8410e-02, -2.9504e-01, -8.6148e-01, 9.0875e-01, 4.6469e-01, 3.2067e-01, -8.1082e-01, -1.7307e-01, 1.4946e+00, 5.4515e-01, -8.0200e-01, -2.4962e-01, -6.2538e-01, 5.6872e-01, -1.7625e-01, -1.1224e+00, -7.2367e-01, 1.4134e+00, -3.1567e-01, -5.7467e-02, 1.5455e-01, -7.8051e-01, -6.6988e-01, 1.4908e+00, 9.1931e-01, -3.3438e-01, -7.6007e+00, 3.1504e-01])" CHEMBL600325 PROSCILLARIDIN C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O "tensor([-0.0890, 0.0717, 0.0021, 0.2989, 0.1581, -0.2122, -0.1767, 0.1516, -0.0169, 0.2135, -0.2825, 0.0978, 0.3025, 0.1369, -0.2084, 0.0412, -0.3028, 0.2024, -0.0700, -0.4575, -0.3182, 0.3219, -0.0324, -0.0169, -0.0056, -0.1918, -0.1030, 0.3066, 0.3819, -0.1552, -1.7981, 0.2461])" CHEMBL601 AMINOLEVULINIC ACID NCC(=O)CCC(=O)O "tensor([-0.6956, 0.1632, -0.1170, 1.0433, 0.2851, 0.2423, -0.4737, 0.3295, 1.0093, -0.5067, -0.3178, -0.0385, 0.5565, 0.1735, -0.3634, -0.4363, -0.2510, 0.2564, -0.0451, -0.3348, -0.6135, 0.4909, -0.1298, -0.2271, -0.1376, -0.4483, -0.1414, 0.5517, 0.1116, 0.1784, -5.0010, 0.4454])" CHEMBL601719 CRIZOTINIB C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl "tensor([-0.1042, 0.1024, 0.2629, 0.1185, 0.2870, -0.1247, -0.0561, 0.3515, -0.0350, 0.1812, -0.5127, 0.0157, 0.6287, 0.1478, -0.2969, -0.0037, -0.3335, 0.3988, -0.1254, -0.4041, -0.2308, 0.5457, -0.0725, -0.0522, -0.0575, -0.2736, -0.0792, 0.3382, 0.1973, -0.1729, -2.3893, 0.1560])" CHEMBL602 CYSTEAMINE NCCS "tensor([ -1.4043, 0.5678, -0.1187, 1.5930, 0.8186, 0.2621, -1.2993, 0.6638, 1.9041, -1.1964, -0.2190, -0.1846, 1.2378, 0.0158, -1.2064, -0.4157, -0.7600, 1.0478, -0.3125, -1.2723, -0.8830, 1.7083, -0.5771, -0.0649, -0.1173, -0.9409, -0.3317, 0.6955, 0.4496, 0.0609, -11.4822, 1.0437])" CHEMBL603 ZAFIRLUKAST COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12 "tensor([-7.2876e-04, 7.0886e-02, 3.2449e-01, 2.9218e-02, 1.6301e-01, -5.5171e-02, 2.0885e-02, 3.4147e-01, 1.6565e-02, 2.4182e-02, -4.1946e-01, -4.0920e-03, 4.2553e-01, 8.5527e-02, -2.0889e-01, -9.1739e-02, -2.2407e-01, 1.4971e-01, -4.8943e-02, -1.8619e-01, -4.4004e-01, 3.4406e-01, -3.5898e-02, -5.2152e-02, -7.4261e-02, -1.9173e-01, 9.7960e-02, 4.4526e-01, 9.1427e-02, -6.5520e-01, -1.6927e+00, 4.5390e-02])" CHEMBL604 CUPRIC SULFATE [O-]S(=O)(=O)[O-].[Cu+2] "tensor([-0.0709, -0.1938, -0.0313, 0.1489, 0.0266, 0.0900, -0.4149, -0.3927, 0.1147, -0.3524, -0.0438, -0.1692, 0.1590, -0.2326, 0.0394, 0.1251, 0.2198, -0.2143, 0.0430, 0.0374, -0.0526, 0.3335, -0.2323, -0.0856, -0.1983, 0.6786, 0.2654, -0.7719, -0.0702, -0.0768, 0.1431, -0.0022])" CHEMBL604608 FRUCTOSE OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O "tensor([-0.0322, 0.2156, -0.0156, 0.0852, 0.1053, -0.2871, -0.0417, 0.1160, 0.1425, -0.0477, 0.0134, 0.2528, 0.1018, -0.0829, -0.4827, -0.1860, -0.0226, 0.1347, -0.2533, -0.3816, -0.1833, -0.0690, 0.0461, -0.1219, -0.1820, 0.1163, 0.2596, -0.2415, -0.5605, 0.1405, -1.2184, -0.1887])" CHEMBL605 PROCAINAMIDE HYDROCHLORIDE CCN(CC)CCNC(=O)c1ccc(N)cc1.Cl "tensor([-9.5291e-02, 8.8645e-02, 3.3065e-03, 6.2848e-01, -7.6659e-02, -1.8080e-01, -5.6170e-01, 5.5959e-01, 1.1792e-01, 3.5986e-01, -4.2684e-01, 1.9714e-01, 7.5822e-01, 1.7421e-01, -4.4988e-01, 1.3569e-01, -4.0940e-01, 3.9674e-01, -7.2566e-02, -4.1337e-01, -1.7994e-01, 7.6754e-01, -1.7632e-01, 2.6952e-01, 2.5394e-01, -3.8367e-01, -3.4434e-01, 8.8046e-01, 1.4346e-01, -1.0475e-01, -4.4000e+00, 2.4820e-01])" CHEMBL605846 OLODATEROL COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 "tensor([-0.3169, -0.0113, 0.3274, 0.2315, 0.1009, 0.0439, 0.0746, 0.3660, 0.0799, 0.0720, -0.4804, -0.0243, 0.5849, 0.2126, -0.2872, -0.2784, -0.2946, 0.2395, -0.1129, -0.3458, -0.3811, 0.5821, -0.0908, -0.1832, 0.0308, -0.4396, 0.0445, 0.5537, 0.1634, -0.1845, -2.5735, 0.0858])" CHEMBL606 MISOPROSTOL CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC "tensor([-0.2219, -0.0208, -0.0541, 0.4679, -0.2287, 0.0377, -0.1440, 0.3681, 0.0829, 0.2600, -0.3690, -0.0723, 0.3555, 0.1770, -0.2841, -0.0179, -0.1136, 0.0902, -0.0715, -0.3993, -0.3118, 0.3506, 0.1757, 0.1140, 0.0787, -0.4641, -0.4699, 0.5625, 0.1409, -0.0488, -2.8936, 0.1311])" CHEMBL606260 CARBENICILLIN DISODIUM CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+] "tensor([-0.0974, -0.0847, 0.1416, 0.2846, 0.0623, -0.0974, -0.1156, 0.3012, 0.1960, 0.2206, -0.5511, 0.0388, 0.5939, 0.1587, -0.2732, -0.0758, -0.3026, 0.1398, -0.0961, -0.2003, -0.2306, 0.4306, -0.2557, -0.0036, -0.0246, -0.4411, -0.1561, 0.5242, 0.4818, -0.1313, -2.5715, 0.1853])" CHEMBL607 MEPERIDINE CCOC(=O)C1(c2ccccc2)CCN(C)CC1 "tensor([-0.0219, 0.1120, -0.0184, 0.4406, -0.1503, -0.0693, -0.5204, 0.4568, 0.0848, 0.1941, -0.4818, 0.0792, 0.9264, 0.2958, -0.3751, 0.1801, -0.3206, 0.2844, 0.0370, -0.3171, -0.1806, 0.9195, -0.1337, 0.3009, 0.2132, -0.5241, -0.3867, 0.8266, 0.0452, -0.1094, -4.3917, 0.2207])" CHEMBL607400 BRIVARACETAM CCC[C@@H]1CC(=O)N([C@@H](CC)C(N)=O)C1 "tensor([-0.0909, 0.0421, 0.0230, 0.6880, -0.4097, 0.0178, -0.3844, 0.5644, 0.1358, 0.3427, -0.6353, 0.0384, 0.7313, 0.4893, -0.4722, 0.0702, -0.3221, 0.3502, 0.0254, -0.5769, -0.2063, 0.9034, -0.0869, 0.1952, 0.0355, -0.6190, -0.4350, 1.1344, 0.6095, -0.4007, -5.2793, 0.5625])" CHEMBL607710 CHLORPHENESIN CARBAMATE NC(=O)OCC(O)COc1ccc(Cl)cc1 "tensor([-0.2523, 0.1074, 0.1296, 0.1255, 0.3376, 0.1211, 0.0584, 0.3073, 0.2459, -0.2305, -0.0524, 0.1233, 0.2934, 0.1133, -0.3715, -0.1751, -0.3877, 0.2850, -0.0392, -0.2368, -0.4838, 0.5826, -0.1315, -0.0828, 0.0806, -0.2229, 0.2048, 0.4069, 0.0774, -0.5042, -2.7004, 0.2830])" CHEMBL608 PROBUCOL CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 "tensor([-0.2180, -0.0225, 0.0837, 0.2876, 0.2501, 0.0536, 0.0252, 0.4074, -0.0145, 0.1446, -0.5843, -0.1147, 0.4887, 0.0760, -0.3687, 0.0788, -0.3226, 0.1801, 0.1595, -0.1450, -0.2221, 0.3568, -0.0368, 0.0488, 0.0447, -0.1552, -0.0912, 0.5135, 0.1353, -0.7601, -2.0231, 0.0365])" CHEMBL608533 MIDOSTAURIN CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 "tensor([ 0.0801, 0.0335, -0.0626, -0.0164, 0.1490, -0.0111, -0.1226, 0.1852, 0.1183, 0.0669, -0.3678, -0.0797, 0.3700, 0.1510, -0.0866, -0.0045, -0.1172, 0.1240, 0.0391, -0.0540, -0.2671, 0.5562, -0.0528, 0.0304, -0.0893, -0.3786, -0.0837, 0.2606, 0.2569, -0.2028, -1.6284, 0.0116])" CHEMBL609 TRIENTINE NCCNCCNCCN "tensor([-0.5251, 0.3197, -0.1268, 0.6922, 0.4328, 0.0423, -0.4552, 0.1918, 0.8378, -0.5849, 0.3395, -0.1697, 0.5006, -0.0858, -0.4804, -0.0244, -0.1138, 0.5153, -0.3010, -1.0743, -0.3713, 0.4036, -0.1196, 0.0765, -0.0237, -0.3294, -0.4595, 0.2442, -0.0054, -0.0489, -4.5613, 0.2940])" CHEMBL61 PODOFILOX COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC "tensor([-0.3487, 0.1244, 0.2728, 0.2605, 0.1833, 0.0164, 0.0200, 0.3468, 0.0069, 0.1366, -0.4774, -0.0243, 0.5409, 0.1356, -0.2629, -0.2399, -0.4464, 0.2297, -0.2224, -0.2949, -0.2376, 0.5814, -0.0958, -0.0875, 0.1396, -0.3739, 0.0733, 0.5055, 0.0913, -0.2749, -2.3626, 0.0833])" CHEMBL61006 PHENYLPROPANOLAMINE CC(N)C(O)c1ccccc1 "tensor([-2.0070e-01, 2.3747e-01, 5.2272e-01, 6.6521e-01, -3.2087e-01, -2.6681e-01, -4.8001e-01, 8.4833e-01, 5.2386e-01, 2.2259e-01, -9.0255e-01, 6.0916e-03, 1.5706e+00, 5.1189e-01, -5.6163e-01, -1.9253e-02, -6.9187e-01, 5.1037e-01, -3.4660e-01, -6.2760e-01, -4.0358e-01, 1.5417e+00, -3.8444e-01, 8.9601e-02, 5.0459e-02, -1.1743e+00, -6.9155e-01, 1.0096e+00, 7.8689e-01, 3.6976e-03, -6.9371e+00, 3.7225e-01])" CHEMBL611 TERAZOSIN COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC "tensor([ 0.0100, 0.1506, 0.1158, 0.2696, 0.1871, -0.0331, -0.2665, 0.2929, 0.1082, 0.2833, -0.4835, -0.1173, 0.4189, 0.1729, -0.1574, -0.0573, -0.3977, 0.3370, -0.0675, -0.4191, -0.5026, 0.5079, -0.2907, 0.0656, 0.0695, -0.2960, -0.0907, 0.5442, 0.1427, -0.3023, -2.6116, 0.1387])" CHEMBL612 DEXTROAMPHETAMINE C[C@H](N)Cc1ccccc1 "tensor([-0.4692, 0.4088, 1.1541, 0.8729, -0.1966, -0.3632, -0.2031, 0.8634, 0.5681, 0.2951, -0.9946, -0.0844, 1.6541, 0.4787, -0.6099, -0.0478, -0.8970, 0.7029, -0.4207, -0.9472, -0.0871, 1.8158, -0.5722, -0.1729, -0.1471, -1.2122, -0.7793, 0.7244, 0.9958, 0.0980, -7.6022, 0.4657])" CHEMBL614 PYRAZINAMIDE NC(=O)c1cnccn1 "tensor([-0.4038, -0.0122, -0.1775, 0.2137, 0.3562, 0.2117, -0.5126, 0.6433, 0.6722, -0.6126, -0.2535, -0.0223, 0.6179, 0.1966, -0.6588, -0.2551, -0.6864, 0.3224, -0.1153, -0.1472, -0.4432, 0.8956, -0.2542, 0.0108, 0.0684, -0.3809, -0.2246, 0.2445, 0.4982, 0.1687, -5.0058, 0.6107])" CHEMBL615 PENICILLIN V CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O "tensor([ 0.0228, -0.0256, 0.1399, 0.2678, 0.1944, -0.1079, -0.0389, 0.3810, 0.1253, 0.3619, -0.5681, 0.0403, 0.6819, 0.2027, -0.3047, -0.0675, -0.3896, 0.2057, -0.0176, -0.2455, -0.5458, 0.4908, -0.1653, 0.0167, -0.0650, -0.4247, -0.1207, 0.8093, 0.3679, -0.6033, -3.0447, 0.1498])" CHEMBL61593 CYCLOTHIAZIDE NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O "tensor([ 0.1111, 0.0694, 0.1226, 0.0332, 0.2796, -0.0825, 0.0958, 0.3034, 0.1858, -0.0901, -0.2102, 0.1734, 0.1454, 0.0888, -0.3477, -0.1377, -0.2847, 0.2829, -0.0345, -0.3081, -0.4540, 0.2971, 0.1237, -0.0795, -0.0318, -0.1041, 0.1623, 0.3076, 0.0939, -0.3385, -1.7300, 0.1691])" CHEMBL617 CEPHALOTHIN CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1 "tensor([-0.3235, 0.1414, 0.3974, 0.5121, 0.0592, -0.0802, -0.1036, 0.3377, 0.2673, 0.3137, -0.4562, -0.1196, 0.6450, 0.3151, -0.1923, -0.1241, -0.5167, 0.2005, -0.1140, -0.1696, -0.0681, 0.5421, -0.3080, 0.1074, 0.1101, -0.3002, -0.3161, 0.5140, 0.1934, 0.0369, -2.8003, 0.1021])" CHEMBL620 CLIDINIUM C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2 "tensor([-0.1350, -0.0117, -0.0819, 0.1185, 0.0561, -0.0668, -0.3272, 0.4055, 0.1384, -0.0351, -0.4383, -0.0645, 0.5791, 0.2926, -0.2973, -0.1424, -0.2385, 0.2562, -0.1052, -0.3077, -0.3547, 0.7177, -0.3149, 0.0679, 0.0616, -0.4562, -0.1577, 0.3296, 0.2691, -0.0387, -2.8550, 0.0183])" CHEMBL621 TRAZODONE O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12 "tensor([ 0.1571, -0.0989, 0.1748, -0.2281, 0.1379, -0.0195, 0.3082, 0.0174, -0.1736, 0.1585, 0.0493, -0.0022, 0.0259, 0.0412, -0.0866, 0.0158, 0.0069, -0.0215, 0.2837, -0.0675, -0.2990, 0.0880, 0.0435, 0.0436, -0.1401, 0.2489, 0.1370, -0.0025, -0.1588, -0.5498, 0.0441, -0.0910])" CHEMBL62193 SULFADIMETHOXINE COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 "tensor([ 0.0336, -0.0372, 0.5278, 0.0232, 0.2288, -0.0678, 0.0142, 0.4963, 0.0231, 0.1997, -0.7734, -0.0506, 0.7358, 0.2446, -0.4590, -0.1824, -0.5068, 0.4506, 0.0183, -0.4056, -0.8153, 0.7251, -0.2173, -0.0828, -0.1014, -0.3943, 0.1910, 0.8472, 0.2555, -0.8792, -3.4928, 0.1497])" CHEMBL622 ETODOLAC CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3 "tensor([-0.1939, 0.0839, 0.4299, 0.6708, -0.1135, -0.1096, -0.0632, 0.3966, 0.1240, 0.2967, -0.5358, 0.1008, 0.8732, 0.1169, -0.3263, 0.0268, -0.3498, 0.2345, -0.1229, -0.0335, 0.1272, 0.8906, -0.0221, 0.1169, -0.0524, -0.6187, -0.3635, 0.5329, 0.2413, 0.1660, -3.6955, 0.1897])" CHEMBL623 NEFAZODONE CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1 "tensor([ 0.0731, 0.0083, 0.2034, 0.1584, 0.0110, -0.0715, 0.0279, 0.2825, -0.0558, 0.1968, -0.1785, 0.0454, 0.4942, 0.2099, -0.2634, 0.0697, -0.1113, 0.1195, 0.1782, -0.3333, -0.3760, 0.4757, 0.0617, 0.1391, -0.0348, -0.3063, -0.1074, 0.5740, -0.0047, -0.5105, -2.3164, 0.0246])" CHEMBL625 THIABENDAZOLE c1ccc2[nH]c(-c3cscn3)nc2c1 "tensor([-4.3257e-02, 8.5005e-02, 5.2862e-01, -2.8145e-02, 7.8680e-03, 1.9973e-01, 1.2894e-01, 2.6863e-02, 3.5469e-02, -6.0550e-02, -5.3367e-01, 2.7195e-01, 5.1754e-01, 1.3791e-01, -7.8291e-03, 5.4667e-01, -2.0177e-01, 5.1739e-01, -2.7306e-02, 8.9093e-02, -5.1623e-01, 9.3245e-01, -3.7501e-01, 2.0437e-01, 3.8797e-02, -8.4686e-01, -6.2844e-01, 5.0717e-01, 5.3473e-01, 3.7651e-01, -3.2832e+00, -1.9979e-03])" CHEMBL626 NAFTIFINE CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12 "tensor([-0.2821, 0.0476, 0.6739, 0.2739, -0.0443, -0.0184, 0.0831, 0.3172, 0.3478, 0.1048, -0.4108, 0.0136, 0.7705, 0.2745, -0.2554, -0.2447, -0.2996, 0.2932, -0.2136, -0.2285, -0.0440, 1.0343, -0.5374, -0.0280, -0.1034, -0.7635, -0.2391, 0.1849, 0.4549, 0.2289, -3.3864, 0.0892])" CHEMBL628 PENTOXIFYLLINE CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O "tensor([-0.2662, 0.1005, 0.0662, 0.5739, 0.0947, -0.1599, -0.5282, 0.4962, 0.2980, 0.1654, -0.4320, -0.1808, 0.7417, 0.1860, -0.4295, 0.0728, -0.4818, 0.3124, -0.2148, -0.5508, -0.2846, 0.6085, -0.2152, 0.1011, 0.1831, -0.2299, -0.4833, 0.8091, 0.2035, -0.2640, -3.7197, 0.0899])" CHEMBL629 AMITRIPTYLINE CN(C)CCC=C1c2ccccc2CCc2ccccc21 "tensor([-0.2425, 0.1130, 0.3684, 0.4032, -0.0985, 0.0182, -0.0160, 0.4698, 0.3549, 0.0559, -0.5300, -0.0239, 0.7448, 0.2045, -0.3441, -0.2450, -0.3530, 0.3105, -0.2178, -0.3123, -0.1335, 0.9192, -0.4614, 0.0423, -0.0358, -0.7026, -0.2984, 0.1994, 0.4154, 0.1065, -3.5583, 0.1027])" CHEMBL631 PROPAFENONE CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1 "tensor([ 0.0518, 0.1882, 0.5136, 0.3413, -0.1300, -0.1350, 0.1179, 0.3709, 0.1448, 0.2318, -0.3988, 0.2018, 0.6836, 0.1627, -0.2711, 0.0718, -0.2327, 0.1351, -0.0664, -0.2303, -0.1378, 0.6404, -0.0895, 0.1845, -0.0696, -0.5576, -0.2825, 0.4070, 0.1974, -0.2223, -3.1134, 0.1263])" CHEMBL632 BETAMETHASONE C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO "tensor([-1.9623e-01, 9.4299e-02, 6.6316e-02, 3.7053e-01, -1.0310e-03, -2.8020e-01, -3.9069e-01, 4.0685e-01, -5.1782e-03, 2.5438e-02, -2.0500e-01, 6.3348e-03, 4.5264e-01, 2.2748e-01, -5.6353e-01, -7.0794e-02, -3.6347e-01, 6.7834e-02, -2.1002e-01, -4.7335e-01, -2.1901e-01, 4.4843e-01, -1.1415e-01, -1.4276e-02, 8.7057e-02, -3.5287e-01, -2.7089e-01, 2.9365e-01, 3.7212e-01, -1.2553e-01, -2.5685e+00, 2.2872e-02])" CHEMBL633 AMIODARONE CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1 "tensor([-0.0868, -0.0390, 0.1802, 0.3502, -0.0422, -0.0136, -0.0193, 0.2336, 0.0877, 0.2383, -0.2800, -0.0346, 0.5914, 0.1608, -0.2388, 0.0494, -0.2140, 0.2139, -0.0215, -0.1933, 0.1633, 0.5470, -0.1045, 0.1505, 0.0122, -0.4492, -0.2761, 0.3286, 0.1941, 0.1564, -2.4818, 0.1948])" CHEMBL634 ALFENTANIL CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1 "tensor([ 0.0093, 0.1550, 0.0745, 0.2982, -0.0594, -0.0732, -0.1723, 0.2872, 0.0799, 0.1955, -0.1597, 0.0168, 0.5494, 0.1854, -0.2061, 0.0826, -0.2461, 0.1628, 0.0076, -0.2418, -0.2448, 0.4585, -0.0117, 0.1560, 0.0589, -0.2158, -0.2373, 0.6163, -0.0378, -0.3728, -2.5634, 0.0550])" CHEMBL635 PREDNISONE C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO "tensor([-0.2648, -0.0858, 0.1248, 0.4981, 0.1882, -0.1588, -0.3798, 0.3190, 0.1710, 0.0762, -0.5132, -0.1045, 0.5799, 0.2020, -0.3480, -0.1299, -0.2791, 0.2638, -0.1375, -0.3110, -0.2280, 0.4988, -0.0956, -0.1206, -0.0374, -0.2644, -0.2065, 0.4852, 0.1670, -0.1107, -2.7430, 0.2197])" CHEMBL636 RIVASTIGMINE CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1 "tensor([-0.1552, 0.2449, 0.2719, 0.3277, -0.1252, -0.0760, -0.2516, 0.4969, -0.0899, 0.3346, -0.5804, 0.1189, 0.9113, 0.1874, -0.5320, 0.0433, -0.4309, 0.2043, 0.0504, -0.2674, -0.3738, 0.9955, 0.0959, 0.2346, 0.1578, -0.4965, -0.1734, 0.9663, 0.0715, -0.6450, -4.3238, 0.1958])" CHEMBL637 VENLAFAXINE COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1 "tensor([-0.1282, 0.0246, 0.2357, 0.4026, 0.2216, -0.0152, -0.2826, 0.5164, 0.0679, 0.2037, -0.6167, 0.0153, 0.6579, 0.0555, -0.3390, -0.0632, -0.4811, 0.4597, -0.0395, -0.5288, -0.6818, 0.8590, -0.2823, 0.0098, 0.1181, -0.5614, -0.1037, 0.6094, 0.0995, -0.5315, -3.7075, 0.0840])" CHEMBL638 VORICONAZOLE C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F "tensor([ 0.0052, 0.1705, 0.2076, 0.1644, 0.0339, -0.1199, -0.2103, 0.4098, 0.0591, 0.0986, -0.4642, -0.0617, 0.6922, 0.1514, -0.3669, 0.0330, -0.4466, 0.3990, -0.3616, -0.3034, -0.3276, 0.5952, -0.2056, -0.0863, -0.0550, -0.3373, -0.1821, 0.3907, 0.6389, 0.1890, -2.9096, 0.3215])" CHEMBL63857 PHENOLPHTHALEIN O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21 "tensor([-7.3526e-02, -2.2335e-01, -7.0411e-02, -5.7266e-01, 2.2695e-02, 1.4627e-01, 4.4860e-02, -5.1759e-03, -1.3574e-01, -2.2854e-01, -1.9911e-01, -1.0887e-01, 1.7953e-01, 2.4016e-01, -5.5659e-02, 3.2892e-02, 7.0949e-02, -6.7095e-02, -1.1479e-01, 1.5186e-01, 4.2847e-02, 1.9750e-01, -4.3404e-02, -1.5950e-01, 1.5731e-01, 1.9631e-01, 1.6975e-01, -1.1465e-01, -3.5708e-04, 1.1876e-01, 4.1537e-02, 7.2748e-02])" CHEMBL639 AZELASTINE CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1 "tensor([-0.2431, 0.0625, 0.3432, 0.2472, 0.0183, -0.0238, -0.0701, 0.3141, 0.2176, 0.0296, -0.3912, -0.0587, 0.5643, 0.1706, -0.2491, -0.0991, -0.4280, 0.2857, -0.2520, -0.2851, -0.1359, 0.7488, -0.3164, -0.0077, 0.1261, -0.4614, -0.2424, 0.2222, 0.2371, 0.1083, -2.7242, 0.0826])" CHEMBL64 ISONIAZID NNC(=O)c1ccncc1 "tensor([-0.0372, -0.0513, 0.0198, 0.1232, 0.2587, 0.1171, -0.3405, 0.6574, 0.4862, -0.5330, -0.3757, 0.0245, 0.5206, 0.2033, -0.6110, -0.0436, -0.5775, 0.4047, -0.2306, -0.3490, -0.5586, 0.7592, -0.2030, 0.0907, 0.0133, -0.3934, -0.2170, 0.3753, 0.3676, -0.0307, -4.4546, 0.4753])" CHEMBL640 PROCAINAMIDE CCN(CC)CCNC(=O)c1ccc(N)cc1 "tensor([-0.1730, -0.0398, 0.0427, 0.3551, -0.1938, -0.0308, -0.4677, 0.4800, 0.0311, 0.1375, -0.3107, 0.0337, 0.9603, 0.2447, -0.5203, 0.1786, -0.3645, 0.3807, -0.1265, -0.4578, -0.1537, 0.9487, -0.0593, 0.1621, 0.2677, -0.5658, -0.3429, 0.9443, 0.1603, -0.0944, -4.6629, 0.2873])" CHEMBL641 ATOMOXETINE CNCC[C@@H](Oc1ccccc1C)c1ccccc1 "tensor([ 0.0521, 0.3504, 0.4800, 0.1808, -0.1159, -0.1450, -0.0303, 0.5187, 0.4031, 0.0256, -0.6238, -0.0826, 0.9114, 0.3362, -0.2163, -0.0190, -0.3652, 0.2467, -0.1529, -0.4464, -0.4685, 0.7918, -0.4167, 0.0924, -0.2400, -0.7334, -0.1321, 0.5973, 0.4312, -0.4508, -3.9297, 0.2832])" CHEMBL64195 BECLAMIDE O=C(CCCl)NCc1ccccc1 "tensor([-0.0108, 0.1516, 0.6864, 0.0758, -0.0401, -0.1099, 0.5463, -0.0760, 0.2091, 0.2195, 0.0123, -0.0827, 0.1052, 0.1629, 0.1212, 0.0654, -0.0332, -0.1302, -0.1120, 0.1092, 0.2821, 0.2375, -0.1467, -0.1268, -0.1487, 0.3697, -0.0554, -0.5697, -0.0045, 0.4153, -0.0747, -0.1383])" CHEMBL642 ACEBUTOLOL CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1 "tensor([-0.1195, 0.0203, 0.0706, 0.3139, -0.0841, -0.0965, -0.1260, 0.4153, 0.0732, 0.1821, -0.3324, 0.1150, 0.6285, 0.1983, -0.3941, 0.0073, -0.1335, 0.2526, -0.1085, -0.4168, -0.2383, 0.4809, 0.0563, 0.1217, 0.0254, -0.3939, -0.2375, 0.7677, 0.1365, -0.2924, -3.2510, 0.1505])" CHEMBL643 PROMETHAZINE CC(CN1c2ccccc2Sc2ccccc21)N(C)C "tensor([ 0.2695, 0.1470, 0.4404, 0.0803, 0.0393, -0.1675, -0.0697, 0.5628, 0.1597, 0.3064, -0.6316, 0.1058, 0.8631, 0.3381, -0.4014, -0.1198, -0.4051, 0.2212, 0.1457, -0.2857, -0.6889, 0.7367, -0.0892, 0.0889, -0.1506, -0.5828, -0.0926, 0.8547, 0.4002, -1.0018, -3.7204, 0.1820])" CHEMBL6437 MIANSERIN CN1CCN2c3ccccc3Cc3ccccc3C2C1 "tensor([-0.0694, 0.2990, 0.7126, 0.4649, 0.0558, -0.0362, 0.0047, 0.4543, 0.3127, 0.1945, -0.5622, -0.0335, 0.7992, 0.1974, -0.2455, -0.2028, -0.4161, 0.2860, -0.0947, -0.3096, -0.3079, 0.9586, -0.4325, 0.0466, -0.1066, -0.7006, -0.2034, 0.3233, 0.3152, -0.3466, -3.7310, 0.0733])" CHEMBL64391 ITRACONAZOLE CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O "tensor([ 0.0282, 0.0479, 0.0799, 0.0348, 0.0196, -0.0934, -0.0209, 0.1646, -0.0687, 0.0538, -0.1096, 0.1239, 0.3522, 0.1193, -0.1934, -0.0252, -0.1946, 0.1880, -0.0864, -0.2196, -0.2296, 0.3323, 0.0230, 0.0158, 0.1243, -0.1506, 0.0124, 0.4575, -0.0244, -0.2172, -1.4907, 0.1233])" CHEMBL644 TRIMIPRAMINE CC(CN(C)C)CN1c2ccccc2CCc2ccccc21 "tensor([ 0.0765, 0.2738, 0.6622, 0.3436, -0.0194, -0.0486, -0.0118, 0.4458, 0.2417, 0.2958, -0.4818, 0.1277, 0.7388, 0.1634, -0.2706, -0.0156, -0.3681, 0.1873, 0.0619, -0.3409, -0.2535, 0.8435, -0.2041, 0.1010, 0.0912, -0.7061, -0.4114, 0.3563, 0.2777, -0.2857, -3.3938, 0.1170])" CHEMBL645 BISOPROLOL CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 "tensor([ 1.6225e-03, 2.2028e-01, 1.3462e-01, 4.3079e-01, 4.0762e-02, -8.5213e-02, -1.2791e-01, 3.7377e-01, 9.0465e-03, 1.8957e-01, -1.8193e-01, 5.1603e-02, 7.1557e-01, 1.2216e-01, -2.3282e-01, -1.6138e-02, -3.3819e-01, 4.0452e-01, -4.0505e-02, -6.4633e-01, -4.9649e-01, 7.3138e-01, -1.0613e-01, 5.8522e-02, 1.5773e-01, -4.9920e-01, -2.3643e-01, 6.8147e-01, -3.5021e-02, -4.7515e-01, -3.2330e+00, 1.1611e-01])" CHEMBL646 TRIAZOLAM Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2 "tensor([-0.2524, 0.0969, 0.1930, 0.2027, 0.0481, -0.0197, -0.2619, 0.4439, 0.0612, 0.0349, -0.7014, -0.1041, 0.8057, 0.2617, -0.3776, -0.1127, -0.3134, 0.1398, -0.1515, -0.1720, -0.3944, 0.6667, -0.1664, 0.0238, 0.0488, -0.4214, -0.1375, 0.6713, 0.3594, -0.4699, -3.1650, 0.2214])" CHEMBL6466 COUMARIN O=c1ccc2ccccc2o1 "tensor([ 0.0418, 0.1746, 0.3085, -0.2181, -0.0427, 0.0029, 0.2024, -0.0113, 0.1567, 0.1417, -0.2146, -0.0098, 0.0757, 0.2102, 0.1378, 0.0027, 0.0255, -0.2371, -0.1856, 0.3117, 0.1810, 0.1835, -0.2080, -0.1333, -0.0136, 0.4937, 0.1190, -0.4888, 0.1189, 0.2173, -0.1301, 0.0622])" CHEMBL647 APRACLONIDINE Nc1cc(Cl)c(N=C2NCCN2)c(Cl)c1 "tensor([-0.3800, 0.0908, -0.0582, 0.2687, 0.4567, -0.0087, -0.2176, 0.1804, 0.4307, -0.3336, -0.2154, -0.1030, 0.3612, 0.1367, -0.3824, -0.1824, -0.2805, 0.3534, 0.0396, -0.3005, -0.1933, 0.6408, 0.0081, -0.0675, -0.0499, -0.1614, 0.1000, 0.2742, 0.0444, -0.0988, -2.9186, 0.2922])" CHEMBL648 CYCLIZINE CN1CCN(C(c2ccccc2)c2ccccc2)CC1 "tensor([-0.1757, 0.1774, 0.4403, 0.4560, -0.0147, -0.0498, -0.1158, 0.3730, 0.3409, 0.0491, -0.3731, -0.1295, 0.8520, 0.3466, -0.2013, -0.1321, -0.3247, 0.3651, -0.0696, -0.4718, -0.2237, 0.9472, -0.5244, 0.1192, -0.0623, -0.6633, -0.3248, 0.2851, 0.3035, 0.1185, -3.7630, 0.0637])" CHEMBL64894 GENTIAN VIOLET CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-] "tensor([-0.1596, -0.0751, 0.0677, 0.0456, 0.2011, -0.0324, -0.4347, 0.3158, 0.0943, 0.0430, -0.6141, 0.0091, 0.4776, 0.2262, -0.3185, -0.1400, -0.2339, 0.3433, -0.1436, -0.3462, -0.2880, 0.5319, -0.2883, -0.0702, 0.2487, -0.3453, 0.0564, 0.4346, 0.2156, 0.0767, -2.5130, 0.1309])" CHEMBL649 NADOLOL CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2 "tensor([-0.1814, 0.2415, 0.0822, 0.2951, 0.0912, -0.0985, -0.0965, 0.5429, 0.0420, 0.2488, -0.4375, 0.0851, 0.6554, 0.0763, -0.4932, -0.2049, -0.3977, 0.2249, -0.0347, -0.4385, -0.6078, 0.7927, 0.0260, -0.0318, 0.0915, -0.4981, -0.2440, 0.5864, 0.1925, -0.4660, -3.3605, 0.0083])" CHEMBL650 METHYLPREDNISOLONE C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 "tensor([-0.0478, 0.0878, 0.0324, 0.3489, 0.0456, -0.2519, -0.1354, 0.3493, 0.1195, -0.1194, -0.1228, -0.0077, 0.5469, 0.0560, -0.3167, 0.0741, -0.2386, 0.2194, -0.4066, -0.2283, -0.3507, 0.8392, -0.0193, -0.0531, -0.0624, -0.2444, -0.3260, 0.4506, 0.5844, -0.0440, -2.5720, 0.3488])" CHEMBL651 METHADONE CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1 "tensor([-0.0043, -0.0224, -0.0923, 0.1331, -0.2378, -0.0115, -0.2960, 0.4272, 0.1254, 0.0102, -0.5488, 0.1629, 0.8186, 0.3041, -0.3152, -0.0141, -0.1101, 0.1779, -0.0579, -0.0765, -0.2008, 0.6552, -0.0465, 0.1226, 0.0055, -0.5713, -0.2759, 0.6022, 0.2483, 0.0320, -3.3925, 0.2282])" CHEMBL652 FLECAINIDE O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F "tensor([-0.1630, -0.0923, -0.1445, -0.0356, -0.0206, 0.1136, 0.1307, 0.0081, 0.0179, 0.0642, 0.0397, -0.0634, -0.0746, 0.1928, 0.0163, -0.1173, 0.1345, -0.0904, -0.1132, -0.1101, -0.1114, -0.1816, -0.0046, -0.1474, 0.0899, 0.1947, 0.0531, 0.0629, 0.0312, 0.1162, 0.0318, 0.0301])" CHEMBL65375 TIPIRACIL HYDROCHLORIDE Cl.N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl "tensor([ 0.0899, 0.2797, 0.5277, 0.2659, -0.0202, -0.1360, 0.2153, 0.0556, 0.2051, 0.1002, -0.2719, 0.0529, 0.1354, -0.0358, -0.1650, 0.1630, -0.5066, 0.3202, 0.0538, 0.0020, -0.0013, 0.2290, -0.0919, 0.1905, -0.0242, -0.1150, -0.3705, -0.1218, 0.2707, 0.3988, -0.9210, 0.0543])" CHEMBL654 MIRTAZAPINE CN1CCN2c3ncccc3Cc3ccccc3C2C1 "tensor([-0.0270, 0.3325, 0.7067, 0.5576, 0.0196, -0.0146, -0.0193, 0.5127, 0.2679, 0.2566, -0.5553, -0.0669, 0.7285, 0.1196, -0.2478, -0.1373, -0.4453, 0.2932, -0.1018, -0.2735, -0.3772, 0.9162, -0.4680, 0.0157, -0.0553, -0.6999, -0.2170, 0.3248, 0.4541, -0.3200, -3.7268, 0.1093])" CHEMBL655 MIDAZOLAM Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2 "tensor([-0.2329, 0.0868, 0.1577, 0.2367, 0.0677, -0.0270, -0.2058, 0.4269, 0.0676, 0.0583, -0.7209, -0.0469, 0.8035, 0.2784, -0.3648, -0.1549, -0.2440, 0.1836, -0.1376, -0.2365, -0.4188, 0.6315, -0.2040, 0.0333, -0.0066, -0.4529, -0.0900, 0.6949, 0.3674, -0.4041, -3.1683, 0.2438])" CHEMBL656 OXYCODONE COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314 "tensor([-4.7706e-01, 6.4251e-02, -2.9311e-02, 6.4467e-01, 1.8867e-01, -1.2334e-01, -5.4989e-01, 4.0103e-01, 3.1307e-01, 3.1875e-01, -4.9976e-01, -8.2848e-03, 5.5467e-01, 2.8117e-01, -6.2177e-01, -7.6091e-02, -6.1319e-01, 2.9122e-01, 1.0723e-03, -5.8278e-01, -1.3946e-01, 4.0150e-01, -4.6312e-01, 5.0384e-02, 1.9503e-01, -2.6403e-01, 8.3950e-03, 5.0653e-01, 6.4420e-02, -1.9204e-01, -3.1640e+00, -3.5035e-02])" CHEMBL657 DIPHENHYDRAMINE CN(C)CCOC(c1ccccc1)c1ccccc1 "tensor([-0.1844, 0.1750, 0.4686, 0.4243, -0.0285, -0.0268, -0.1232, 0.3891, 0.3745, 0.0350, -0.4452, -0.1514, 0.8923, 0.3579, -0.2108, -0.1239, -0.3360, 0.3702, -0.0835, -0.4667, -0.2196, 1.0052, -0.5428, 0.1090, -0.0698, -0.6958, -0.3305, 0.2812, 0.3338, 0.1070, -3.9749, 0.0716])" CHEMBL65794 CEFPIROME CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1 "tensor([-0.0593, 0.0778, -0.0423, 0.2885, 0.1999, -0.1207, -0.3652, 0.3197, 0.0954, 0.0922, -0.5175, 0.0358, 0.4238, 0.0969, -0.1498, -0.0044, -0.3444, 0.2819, 0.0055, -0.3308, -0.2901, 0.4069, -0.3327, 0.1648, 0.1310, -0.0988, -0.0928, 0.3719, 0.0044, 0.0113, -2.0426, 0.0569])" CHEMBL658 SUFENTANIL CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1 "tensor([ 0.0190, 0.1281, 0.4511, 0.3767, -0.1074, -0.0582, 0.0955, 0.3008, 0.1173, 0.3073, -0.2884, 0.1013, 0.6585, 0.2320, -0.1739, 0.0261, -0.3484, 0.1189, 0.0778, -0.1581, -0.0885, 0.6269, -0.1050, 0.1540, -0.0353, -0.4560, -0.2905, 0.4680, 0.0666, -0.1839, -2.8631, 0.1193])" CHEMBL659 GALANTAMINE COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2 "tensor([-1.9400e-01, 2.9016e-01, -3.4758e-03, 5.3110e-01, 1.1078e-02, -1.9372e-02, -5.5565e-01, 5.9924e-01, 2.1421e-01, 8.1663e-02, -5.4430e-01, 6.6334e-02, 4.6882e-01, 9.5155e-02, -3.0863e-01, -6.3449e-02, -4.7318e-01, 4.4986e-01, -8.3371e-02, -5.5668e-01, -3.5008e-01, 7.9955e-01, -5.2117e-01, 1.1476e-01, 2.5534e-01, -3.3319e-01, -1.8750e-01, 5.5056e-01, 2.1060e-01, -2.3942e-01, -3.5077e+00, 2.7314e-01])" CHEMBL660 AMANTADINE NC12CC3CC(CC(C3)C1)C2 "tensor([-0.3728, 0.4291, -0.2823, 0.3657, 0.3429, 0.0655, -0.2650, 0.4648, 0.7245, -0.2299, -0.0945, 0.4020, 0.1505, 0.0533, -0.4799, -0.3134, -0.5322, 0.4084, -0.5046, -0.4139, -0.6753, 0.7715, -0.1969, -0.1427, 0.2356, -0.4223, -0.0568, 0.2118, 0.1137, 0.1992, -4.0783, 0.2838])" CHEMBL661 ALPRAZOLAM Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 "tensor([-0.2474, 0.0423, 0.2021, 0.1782, 0.0563, -0.0276, -0.2433, 0.4695, 0.0603, 0.0421, -0.6850, -0.0965, 0.8475, 0.2951, -0.3781, -0.1000, -0.3396, 0.1867, -0.1319, -0.2020, -0.4187, 0.7131, -0.2007, 0.0200, 0.0494, -0.4455, -0.1600, 0.7018, 0.3350, -0.4858, -3.3219, 0.2055])" CHEMBL6622 ISOSORBIDE DINITRATE O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-] "tensor([-0.1893, -0.1213, -0.0172, 0.0462, 0.0482, 0.1173, -0.2280, 0.2676, -0.2049, 0.3706, 0.1867, -0.0653, -0.0724, -0.3808, -0.0363, 0.1101, 0.2449, -0.1550, 0.3059, -0.0143, -0.0065, -0.0098, -0.2149, -0.1986, 0.2254, 0.1710, 0.1876, -0.3303, -0.0629, -0.1388, -0.0137, -0.0268])" CHEMBL666 FOSCARNET O=C(O)P(=O)(O)O "tensor([-4.0219e-01, 1.8062e-01, -2.3304e-01, -1.0472e-01, -4.9084e-02, 6.0589e-02, 1.8414e-01, 5.2286e-02, -8.5415e-02, 2.3381e-01, 1.1747e-01, -3.3602e-01, -3.3672e-02, 3.3849e-01, -1.4247e-02, 9.5156e-02, 7.1557e-02, -2.0841e-01, -1.9104e-01, 1.1388e-01, 1.3337e-01, 1.9055e-01, -1.5971e-01, -9.9443e-02, 1.3538e-01, 1.2819e+00, 1.8085e-01, -1.1791e-01, -5.5196e-04, -3.6458e-01, -2.1816e-01, -1.0595e-01])" CHEMBL667 ACETYLCHOLINE CC(=O)OCC[N+](C)(C)C "tensor([-0.3809, 0.2766, 0.1026, 1.1484, 0.0585, -0.0255, -0.9852, 0.6672, 0.3985, 0.4684, -0.7158, -0.1940, 1.4428, 0.2882, -0.6977, -0.0587, -0.7434, 0.4855, 0.1363, -1.0815, -0.7419, 1.5750, -0.4427, 0.0423, 0.3962, -1.0647, -0.7217, 1.3424, 0.4857, -0.4028, -7.5985, 0.2768])" CHEMBL668 PROTRIPTYLINE CNCCCC1c2ccccc2C=Cc2ccccc21 "tensor([-0.2142, 0.2349, 0.4443, 0.2765, -0.1973, -0.1265, -0.0674, 0.4862, 0.4378, -0.0576, -0.5663, 0.0189, 0.8209, 0.2421, -0.2977, -0.2041, -0.3654, 0.2189, -0.4112, -0.4011, -0.1969, 0.8205, -0.3192, 0.0600, -0.0707, -0.7601, -0.4333, 0.3082, 0.4809, 0.1088, -3.7504, 0.1952])" CHEMBL669 CYCLOBENZAPRINE CN(C)CCC=C1c2ccccc2C=Cc2ccccc21 "tensor([-2.1331e-01, 1.0585e-01, 9.6472e-02, 2.6802e-01, -7.2019e-02, 2.7525e-03, -2.0545e-01, 4.8410e-01, 2.9227e-01, -6.0031e-03, -5.7512e-01, -1.1513e-02, 7.3922e-01, 2.6191e-01, -3.4511e-01, -2.4751e-01, -2.9542e-01, 2.9260e-01, -2.0951e-01, -2.9441e-01, -3.2124e-01, 8.8049e-01, -4.1135e-01, 5.5036e-02, -3.1238e-02, -6.5715e-01, -2.1191e-01, 3.1695e-01, 4.4833e-01, 5.5876e-02, -3.5571e+00, 1.2680e-01])" CHEMBL671 THIOTEPA S=P(N1CC1)(N1CC1)N1CC1 "tensor([-3.3828e-01, 4.4712e-02, -1.8881e-01, 1.6917e-01, 4.6660e-02, 5.1190e-02, 1.8361e-01, 5.7258e-02, 2.1786e-02, 1.8001e-01, 3.8096e-01, -2.0405e-01, -2.9600e-02, -6.5693e-03, -9.2677e-02, 5.5664e-02, 2.6229e-01, 1.1161e-01, -4.0531e-02, -8.8732e-02, 1.7485e-04, 8.6936e-02, -1.6943e-01, -6.8395e-02, -1.1668e-01, 1.0081e+00, 1.9966e-01, -2.0324e-01, -1.1771e-01, -8.3085e-03, -1.6163e-01, -1.1700e-01])" CHEMBL672 FENOFIBRATE CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1 "tensor([-0.2370, -0.0498, 0.2047, 0.1363, 0.0422, -0.0372, -0.1750, 0.4277, -0.0519, -0.0080, -0.6382, -0.0595, 0.7591, 0.2116, -0.3317, 0.0683, -0.3691, 0.2929, -0.1196, -0.2467, -0.2980, 0.6792, -0.1534, 0.0455, 0.1358, -0.3631, -0.0988, 0.7103, 0.2204, -0.4346, -2.9137, 0.2383])" CHEMBL673 PARGYLINE C#CCN(C)Cc1ccccc1 "tensor([-0.0459, 0.2461, 0.8346, 0.4234, 0.0815, -0.0256, 0.3074, 0.0287, 0.2691, 0.0871, -0.0795, 0.3106, 0.4677, 0.1935, 0.0021, 0.0358, -0.3160, 0.3197, 0.1883, 0.0905, 0.2059, 0.5104, -0.3948, 0.0375, 0.1164, -0.4537, -0.1862, -0.1543, 0.3076, 0.3228, -1.4025, 0.0485])" CHEMBL675 ALENDRONATE SODIUM NCCCC(O)(P(=O)([O-])O)P(=O)(O)O.[Na+] "tensor([-0.6142, 0.1165, -0.1223, 0.5630, 0.1500, 0.1732, -0.2393, 0.2203, 0.5004, -0.3005, -0.0618, -0.1628, 0.3324, 0.1576, -0.3340, -0.2208, -0.0681, 0.1073, -0.0051, -0.4130, -0.2193, 0.2977, -0.1334, -0.0493, -0.0249, -0.2098, -0.1271, 0.3675, 0.2113, -0.1390, -2.8881, 0.1996])" CHEMBL677 LEVONORDEFRIN C[C@H](N)[C@H](O)c1ccc(O)c(O)c1 "tensor([-0.5385, 0.1573, 0.4250, 0.4884, 0.0068, -0.2540, -0.3634, 0.6291, 0.2670, 0.2303, -0.9495, -0.1744, 1.3283, 0.3123, -0.6230, -0.0538, -0.7291, 0.5741, -0.3340, -0.8072, -0.2082, 1.3089, -0.1733, -0.1570, -0.0494, -0.8433, -0.3636, 0.8981, 0.6564, 0.0501, -5.7730, 0.4291])" CHEMBL679 EPINEPHRINE CNC[C@H](O)c1ccc(O)c(O)c1 "tensor([-0.5557, 0.1575, 0.3930, 0.4850, -0.0333, -0.2169, -0.2042, 0.7314, 0.4269, 0.0109, -0.7780, -0.0690, 1.2386, 0.3310, -0.6309, -0.3167, -0.6593, 0.5647, -0.5120, -0.7812, -0.3078, 1.3168, -0.2652, -0.0232, 0.0804, -0.9131, -0.4084, 0.9054, 0.5393, 0.0410, -5.8095, 0.2452])" CHEMBL680 CEFACLOR N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1 "tensor([-0.2210, 0.0953, 0.1593, 0.2194, 0.2917, -0.0521, -0.0984, 0.2255, 0.3606, -0.1322, -0.1344, 0.0692, 0.3882, 0.1189, -0.1619, -0.0909, -0.0559, 0.0847, -0.0664, -0.2231, -0.0924, 0.1937, -0.2885, 0.0848, 0.0039, -0.0745, 0.1139, 0.1147, 0.1765, 0.1934, -1.7613, 0.1537])" CHEMBL681 ETOMIDATE CCOC(=O)c1cncn1[C@H](C)c1ccccc1 "tensor([-0.0240, 0.2366, 0.3389, 0.4814, -0.1637, -0.2269, -0.3793, 0.4848, 0.2052, 0.1930, -0.5752, 0.0799, 1.0358, 0.3023, -0.3399, 0.1363, -0.3330, 0.2317, -0.1037, -0.2943, -0.0311, 0.9079, -0.1064, 0.2238, 0.0751, -0.4842, -0.3282, 0.7125, 0.1554, 0.0496, -4.3819, 0.2181])" CHEMBL682 AMODIAQUINE CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O "tensor([-7.9803e-02, 1.3296e-02, 6.0294e-01, 1.8245e-01, -9.0963e-03, -5.4692e-02, 3.2265e-02, 2.6485e-01, -2.4489e-03, 2.6867e-01, -4.4344e-01, 1.7581e-01, 7.2609e-01, 1.8070e-01, -2.2730e-01, 1.5396e-02, -2.5181e-01, 2.0606e-01, -5.6928e-02, -2.6283e-01, -4.6268e-02, 7.6446e-01, -1.0683e-01, 4.1379e-02, -4.6843e-02, -5.6025e-01, -9.7569e-02, 5.6916e-01, 2.0252e-01, 6.3163e-02, -3.0904e+00, 3.1008e-01])" CHEMBL684 DIETHYLCARBAMAZINE CCN(CC)C(=O)N1CCN(C)CC1 "tensor([-0.2587, 0.2800, -0.0533, 0.8708, -0.2304, -0.0934, -0.5513, 0.5177, 0.0480, 0.4726, -0.1512, -0.0061, 1.0319, 0.3603, -0.5409, 0.1528, -0.4956, 0.4376, 0.0421, -0.6484, -0.2167, 1.1656, -0.1573, 0.4075, 0.2995, -0.5321, -0.4952, 1.2184, 0.1557, -0.2441, -5.6819, 0.2469])" CHEMBL685 MEBENDAZOLE COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 "tensor([-0.1070, 0.0295, 0.1839, 0.1122, 0.0563, -0.0630, -0.3243, 0.4488, 0.0809, -0.0943, -0.7061, -0.1175, 0.7656, 0.2104, -0.3170, -0.0477, -0.3532, 0.3116, -0.1382, -0.2158, -0.5605, 0.8838, -0.3112, 0.0531, -0.0528, -0.4489, -0.0990, 0.5570, 0.3189, -0.3033, -3.3411, 0.1227])" CHEMBL686 MEFENAMIC ACID Cc1cccc(Nc2ccccc2C(=O)O)c1C "tensor([-0.2357, 0.1274, 1.0838, 0.4432, 0.0604, -0.2903, 0.1312, 0.4048, 0.3914, 0.2819, -0.7965, 0.0550, 1.0183, 0.2671, -0.5461, -0.1074, -0.5159, 0.3702, -0.0799, -0.3253, 0.1133, 1.0548, -0.4414, -0.0501, -0.0366, -0.6990, -0.3881, 0.4115, 0.5624, -0.0583, -4.1139, 0.2201])" CHEMBL688 FENTANYL CITRATE CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O "tensor([-0.0134, 0.0755, 0.3253, 0.3567, -0.0780, -0.0182, 0.0763, 0.2298, 0.1451, 0.2063, -0.2674, 0.0686, 0.4459, 0.2495, -0.0775, -0.0190, -0.1370, 0.0460, 0.0770, -0.1224, -0.1155, 0.3114, -0.0904, 0.0867, -0.0207, -0.3060, -0.2127, 0.4033, 0.0215, -0.1261, -1.9983, 0.0570])" CHEMBL689 MANNITOL OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO "tensor([ 0.0927, 0.3993, -0.1857, 0.1667, 0.1183, -0.3368, 0.0125, 0.0316, 0.0523, -0.3655, 0.1528, 0.2831, -0.0126, -0.0512, -0.3473, 0.0852, -0.0660, -0.2158, -0.2407, -0.4243, -0.1818, 0.1744, -0.0884, -0.1143, -0.4218, 0.2678, 0.0444, -0.2108, 0.0838, 0.0913, -1.1740, -0.0080])" CHEMBL690 PRAVASTATIN SODIUM CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+] "tensor([-0.1654, 0.2451, -0.1252, 0.4162, -0.2791, -0.0754, -0.1983, 0.5318, -0.0363, 0.1890, -0.3973, 0.1792, 0.2140, -0.0125, -0.4052, 0.0155, -0.1536, 0.1403, 0.1092, -0.4034, -0.1752, 0.5318, -0.0452, 0.1387, 0.0710, -0.3681, -0.1420, 0.4247, 0.2979, -0.0482, -2.4311, 0.3034])" CHEMBL691 ETHINYL ESTRADIOL C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C "tensor([-0.2938, -0.0323, 0.6085, 0.1203, 0.1344, -0.0435, 0.2315, 0.1245, 0.0039, -0.0963, -0.1786, 0.0832, 0.2139, -0.1222, -0.1442, 0.0698, -0.0935, 0.1609, -0.0816, -0.0408, 0.1463, 0.3783, 0.0443, -0.0420, 0.0812, -0.2408, -0.0439, -0.1798, 0.2290, 0.2019, -0.6197, 0.1889])" CHEMBL692 GLYCERIN OCC(O)CO "tensor([ 0.0776, 0.2153, -0.2450, 0.2550, 0.3390, -0.1390, 0.1366, 0.3328, 0.4441, -0.2579, 0.2515, 0.2506, -0.0915, -0.0436, -0.3445, -0.2239, 0.0779, 0.1489, -0.4964, -0.6905, -0.4592, 0.3303, -0.1022, -0.2330, -0.2266, 0.6012, 0.1981, -0.2146, -0.0845, 0.0978, -2.7186, 0.1448])" CHEMBL695 TRIMETHADIONE CN1C(=O)OC(C)(C)C1=O "tensor([-0.7498, 0.5050, 0.0713, 0.7280, 0.0269, -0.0928, -0.8874, 0.8365, 0.6198, 0.1053, -1.0590, -0.5878, 1.2934, 0.7288, -0.6823, -0.1719, -1.1314, 0.7157, -0.5206, -0.8221, -0.6470, 1.7458, -0.8028, 0.2540, 0.4012, -0.4536, -0.5345, 1.3082, 0.4172, -0.5784, -7.6308, 0.1009])" CHEMBL696 ETHOSUXIMIDE CCC1(C)CC(=O)NC1=O "tensor([-0.3308, 0.1653, 0.1132, 1.0610, -0.5164, -0.1281, -0.6765, 0.8874, 0.4110, 0.4589, -1.1015, 0.1354, 1.4869, 0.6664, -0.6357, -0.0569, -0.4526, 0.3124, -0.1554, -0.4799, -0.5217, 1.1947, 0.1141, 0.1876, 0.0772, -0.9111, -0.6351, 1.7614, 0.3734, -0.0741, -8.0347, 0.4350])" CHEMBL6966 VERAPAMIL COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC "tensor([-0.0961, -0.0381, 0.1245, 0.2003, 0.1624, 0.0973, -0.2011, 0.2688, 0.0944, 0.1288, -0.4175, -0.0676, 0.4527, 0.1299, -0.2246, -0.1647, -0.2240, 0.2547, -0.0416, -0.3163, -0.3088, 0.3824, -0.1440, -0.0692, 0.1278, -0.3605, -0.0363, 0.4783, 0.0640, -0.3204, -2.1817, 0.1138])" CHEMBL697 METHSUXIMIDE CN1C(=O)CC(C)(c2ccccc2)C1=O "tensor([-3.1915e-01, 1.2647e-01, 1.0989e-02, 4.1135e-01, -8.7929e-03, 1.4281e-03, -5.7109e-01, 6.0940e-01, 4.3179e-01, -4.2817e-02, -8.3960e-01, -2.4379e-01, 1.0510e+00, 4.6216e-01, -3.6554e-01, -2.3914e-01, -5.2857e-01, 4.2061e-01, -2.5247e-01, -3.6895e-01, -5.6277e-01, 1.0669e+00, -4.6409e-01, 4.1967e-02, 8.5901e-02, -6.1718e-01, -3.4228e-01, 7.7396e-01, 2.7668e-01, -1.8043e-01, -5.0475e+00, 1.0077e-01])" CHEMBL698 TETRACAINE CCCCNc1ccc(C(=O)OCCN(C)C)cc1 "tensor([-1.4621e-01, -1.7207e-02, 1.6413e-01, 4.4313e-01, -1.3549e-01, -5.5250e-02, -2.3192e-01, 4.6477e-01, -6.0072e-02, 2.1831e-01, -3.4762e-01, 1.0230e-01, 8.1999e-01, 8.3235e-02, -4.5166e-01, 2.0535e-01, -2.8167e-01, 3.4073e-01, -3.0944e-02, -4.7281e-01, -2.7868e-01, 7.8256e-01, -3.2267e-03, 2.2947e-01, 1.1683e-01, -5.2701e-01, -3.0752e-01, 9.3602e-01, 1.3381e-01, -4.5931e-01, -4.1217e+00, 2.7907e-01])" CHEMBL6995 PRACTOLOL CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1 "tensor([-1.3396e-01, 7.5544e-02, 2.3399e-01, 3.0463e-01, 1.0768e-01, -1.2212e-01, -2.5999e-01, 4.8241e-01, 2.0796e-01, 1.9980e-01, -3.7431e-01, -1.7611e-03, 8.0382e-01, 2.4738e-01, -4.0814e-01, -1.2173e-01, -3.2496e-01, 4.0510e-01, -2.1127e-01, -6.7314e-01, -5.6290e-01, 6.7461e-01, -2.0407e-01, -9.5467e-02, 7.0828e-02, -5.1377e-01, -2.4348e-01, 8.7012e-01, 2.6754e-01, -3.9011e-01, -3.9424e+00, 1.5889e-01])" CHEMBL70 MORPHINE CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5 "tensor([-2.5454e-01, 3.9078e-02, -4.5394e-02, 2.9874e-01, 1.8534e-01, 3.1162e-02, -3.5766e-01, 5.3454e-01, 1.6879e-01, 1.4754e-01, -5.0275e-01, -2.7017e-01, 6.4934e-01, 2.4243e-01, -4.0078e-01, -2.1437e-01, -2.7480e-01, 3.6077e-01, -1.2404e-01, -4.6961e-01, -2.9782e-01, 7.2487e-01, -2.1176e-01, 4.0042e-04, 9.1083e-02, -5.9866e-01, -2.3925e-01, 5.2001e-01, 2.4354e-01, -1.3902e-01, -3.5534e+00, 1.5255e-01])" CHEMBL700 SULFAPYRIDINE Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 "tensor([-0.1454, -0.0088, 0.2613, -0.0329, 0.3150, -0.0115, -0.0749, 0.1639, 0.4055, -0.2606, -0.2626, 0.1048, 0.4283, 0.1460, -0.3454, -0.2801, -0.0662, 0.2072, 0.0693, -0.1235, -0.4525, 0.4052, -0.2073, -0.0973, -0.2484, -0.2439, 0.2580, 0.3669, 0.1133, -0.3934, -2.5578, 0.2786])" CHEMBL70046 SORIVUDINE O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C/Br "tensor([-0.0269, -0.0257, -0.0303, -0.0095, 0.1159, -0.1393, -0.1278, 0.1691, -0.0587, 0.1094, 0.0511, 0.0837, -0.0802, 0.0861, -0.1704, 0.1559, 0.0625, -0.0951, 0.0060, -0.0145, -0.0482, -0.0323, -0.0815, -0.2062, 0.0920, 0.3656, 0.2091, -0.0898, -0.0085, 0.0288, 0.0541, -0.2580])" CHEMBL701 BACLOFEN NCC(CC(=O)O)c1ccc(Cl)cc1 "tensor([-0.5180, 0.1167, 0.2421, 0.3517, 0.2261, 0.1992, -0.0350, 0.2420, 0.5248, -0.4219, -0.2573, 0.1702, 0.3665, 0.1317, -0.2756, -0.2429, -0.1714, 0.2105, -0.1448, -0.2832, -0.2853, 0.6019, -0.1935, -0.2429, 0.0783, -0.4977, 0.0116, 0.0919, 0.2544, 0.4006, -3.1484, 0.3656])" CHEMBL702 PIPERACILLIN CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)C(=O)C1=O "tensor([-0.0519, -0.0185, 0.1402, 0.1279, -0.0842, -0.1124, -0.0858, 0.2681, 0.1005, 0.2311, -0.1166, 0.1242, 0.4072, 0.3223, -0.1862, 0.0355, -0.1600, 0.0730, -0.0327, -0.3782, -0.1887, 0.2998, -0.1513, 0.1871, 0.2007, -0.1718, -0.0668, 0.4762, 0.3596, 0.0025, -2.1218, 0.0924])" CHEMBL70246 ACEFYLLINE Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O "tensor([-0.4056, 0.1775, 0.1058, 0.5649, 0.0344, -0.2621, -0.5322, 0.6786, 0.3939, -0.0656, -0.5729, -0.1614, 0.8181, 0.3712, -0.4831, -0.1123, -0.4609, 0.4138, -0.3431, -0.5970, -0.3480, 0.7482, -0.2783, 0.1146, 0.1289, -0.2335, -0.4082, 1.0046, 0.3726, -0.2973, -4.4077, 0.0631])" CHEMBL703 SUXAMETHONIUM C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C "tensor([-0.2211, 0.1690, -0.0544, 0.7282, 0.1159, 0.0188, -0.5250, 0.2747, 0.1789, 0.2161, -0.2968, -0.2170, 0.5961, 0.1006, -0.2622, -0.0752, -0.4520, 0.2997, 0.1076, -0.6077, -0.4437, 0.8918, -0.3045, 0.0597, 0.2128, -0.5086, -0.2370, 0.5809, 0.0329, -0.2166, -3.7466, -0.0239])" CHEMBL704 MESALAMINE Nc1ccc(O)c(C(=O)O)c1 "tensor([-0.6205, 0.0056, 0.0625, 0.4236, 0.4782, 0.1122, -0.3646, 0.2706, 0.5180, -0.4999, -0.4357, 0.0663, 0.5171, -0.0244, -0.5665, -0.2449, -0.2766, 0.4284, 0.1215, -0.1705, -0.3145, 0.8469, -0.2035, -0.0442, -0.0971, -0.3105, 0.1687, 0.3636, 0.1595, -0.2313, -4.0216, 0.4745])" CHEMBL70418 CLOBAZAM CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21 "tensor([-1.5790e-01, 4.1741e-02, 3.8756e-01, 2.5151e-02, 2.0592e-01, -4.0717e-04, 4.3647e-04, 5.2073e-01, 7.2117e-02, 1.0549e-01, -7.5150e-01, -6.5837e-02, 7.7107e-01, 3.5711e-01, -2.3996e-01, -2.3865e-01, -4.5838e-01, 2.8178e-01, -6.2784e-02, -2.7582e-01, -6.7250e-01, 7.9222e-01, -2.6930e-01, 7.7672e-03, -1.4315e-01, -4.6822e-01, 1.3421e-02, 7.6036e-01, 1.8584e-01, -8.5601e-01, -3.5150e+00, 1.3478e-01])" CHEMBL705 ALITRETINOIN CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1 "tensor([-0.1629, -0.0051, -0.0552, 0.5976, 0.2004, -0.1154, -0.5074, 0.5144, 0.3041, 0.3393, -0.9144, 0.1664, 0.6207, 0.1751, -0.2996, -0.0669, -0.4027, 0.3764, -0.0707, -0.3093, -0.3566, 0.5119, -0.4689, 0.0336, 0.1736, -0.3088, -0.1889, 0.6902, 0.2308, 0.0203, -3.3619, 0.2318])" CHEMBL706 CETYL ALCOHOL CCCCCCCCCCCCCCCCO "tensor([-0.2439, -0.3753, -0.0556, 0.6675, -0.4377, 0.0147, -0.2823, 0.4100, 0.2187, 0.4058, -0.3515, -0.3309, 0.7006, -0.0642, -0.5349, 0.4418, -0.4171, 0.3326, -0.2821, -0.8864, -0.1810, 0.5186, 0.0715, 0.3929, 0.0404, -0.7352, -0.8636, 0.7491, 0.0287, -0.2688, -4.7534, 0.3085])" CHEMBL707 DOXAZOSIN COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC "tensor([ 0.1441, 0.1690, 0.2141, 0.1075, 0.2021, -0.0280, -0.1368, 0.2706, 0.0699, 0.2376, -0.4816, -0.0431, 0.4041, 0.2042, -0.1130, -0.0820, -0.3183, 0.2404, 0.0372, -0.2695, -0.5352, 0.4590, -0.2415, 0.0406, -0.0215, -0.2781, 0.0348, 0.5004, 0.1412, -0.5020, -2.1833, 0.1143])" CHEMBL708 ZIPRASIDONE O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 "tensor([ 0.1339, 0.1105, 0.3324, 0.0364, 0.0746, 0.0689, 0.3721, -0.0295, -0.0584, 0.1612, -0.0608, 0.0193, 0.0351, -0.0881, 0.1022, 0.0805, -0.1143, 0.0133, 0.0975, 0.0770, 0.0253, 0.2205, -0.0659, -0.0337, -0.0417, 0.0988, 0.0182, -0.2252, -0.1276, -0.0370, 0.0681, 0.0270])" CHEMBL709 ALFUZOSIN COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC "tensor([ 0.0057, 0.1083, 0.1341, 0.1947, 0.1593, -0.0218, -0.2716, 0.3222, 0.1673, 0.2458, -0.5082, -0.1226, 0.4040, 0.1221, -0.1940, -0.0262, -0.3955, 0.3293, -0.1581, -0.4159, -0.4771, 0.4337, -0.2591, 0.0417, 0.0643, -0.3063, -0.1412, 0.5345, 0.1904, -0.3390, -2.6159, 0.1526])" CHEMBL70927 DEFERIPRONE Cc1c(O)c(=O)ccn1C "tensor([-0.4458, 0.1275, 0.2354, 1.1540, 0.2596, -0.2735, -1.0785, 1.0161, 0.4525, 0.4579, -1.2032, -0.0581, 1.5953, 0.3900, -0.6692, -0.1247, -0.7618, 0.6265, -0.2303, -0.7799, -0.6553, 1.3720, -0.5310, 0.0355, 0.2243, -0.7831, -0.6325, 1.4623, 0.5810, -0.3177, -7.5735, 0.3798])" CHEMBL71 CHLORPROMAZINE CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 "tensor([ 1.4209e-03, -1.1680e-02, 4.2681e-01, 1.2426e-01, 2.2698e-01, -1.0845e-02, -5.7813e-03, 4.9353e-01, 5.3406e-02, 2.1788e-01, -5.8341e-01, -7.8303e-02, 7.1705e-01, 2.2694e-01, -3.6380e-01, -1.9041e-01, -3.9868e-01, 3.3653e-01, 5.7356e-02, -4.2443e-01, -7.0393e-01, 7.3969e-01, -2.6732e-01, 2.5472e-02, -1.4620e-01, -5.2626e-01, 7.9546e-02, 7.1897e-01, 2.3937e-01, -9.7746e-01, -3.5458e+00, 1.2409e-01])" CHEMBL710 FINASTERIDE CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C "tensor([-0.2756, 0.1400, -0.0231, 0.3339, 0.0177, -0.0892, -0.3065, 0.4975, 0.0955, 0.1395, -0.4604, -0.1191, 0.3776, 0.0269, -0.4205, -0.0403, -0.3646, 0.1318, -0.1397, -0.3615, -0.3456, 0.5861, -0.1017, 0.0396, 0.1636, -0.2791, -0.3943, 0.4152, 0.2098, -0.0935, -2.7242, 0.0717])" CHEMBL711 PHENINDIONE O=C1c2ccccc2C(=O)C1c1ccccc1 "tensor([ 0.0064, 0.0379, 0.1347, -0.2295, -0.0759, 0.0538, 0.1118, 0.0474, 0.0527, -0.1025, -0.2497, -0.0256, 0.1941, 0.1327, 0.0435, 0.0472, 0.1330, -0.2056, -0.0911, 0.3529, 0.1449, 0.1327, -0.1800, -0.0185, -0.0537, 0.2322, 0.0410, -0.4154, 0.1340, 0.1346, -0.0160, 0.0310])" CHEMBL712 ANISINDIONE COc1ccc(C2C(=O)c3ccccc3C2=O)cc1 "tensor([-2.1080e-01, -3.1576e-02, 1.9723e-01, 1.6750e-01, 1.1862e-01, -9.6863e-03, -2.0025e-01, 5.9890e-01, 7.7474e-02, -5.0537e-02, -8.3840e-01, 3.6818e-03, 8.7846e-01, 2.8194e-01, -4.2146e-01, -2.0921e-01, -3.6174e-01, 3.8520e-01, -1.1103e-01, -3.1065e-01, -6.0442e-01, 9.5563e-01, -3.6960e-01, 2.2974e-02, -3.3069e-02, -6.0999e-01, 2.7628e-02, 6.5446e-01, 3.7650e-01, -5.2283e-01, -3.8873e+00, 1.7163e-01])" CHEMBL713 ENTECAVIR C=C1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H](O)[C@H]1CO "tensor([-0.2189, 0.1433, 0.1109, 0.3480, -0.0402, -0.1327, -0.2736, 0.3275, 0.1868, -0.0645, -0.3949, -0.0251, 0.2996, 0.2805, -0.3516, -0.1731, -0.4044, 0.3947, -0.0385, -0.2071, -0.4132, 0.5046, 0.0777, 0.1226, 0.3193, -0.2844, -0.4236, 0.4785, 0.1779, -0.1657, -2.1526, -0.0570])" CHEMBL714 ALBUTEROL CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 "tensor([-0.2917, 0.1840, 0.2297, 0.4808, -0.0052, -0.0572, -0.2327, 0.5225, 0.3203, 0.1907, -0.5684, -0.0061, 0.9522, 0.2715, -0.4882, -0.2241, -0.5198, 0.3607, -0.2521, -0.5350, -0.2646, 0.9719, -0.1834, -0.1347, 0.1567, -0.6375, -0.4188, 0.6781, 0.3180, 0.0262, -4.4177, 0.1720])" CHEMBL715 OLANZAPINE Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 "tensor([-0.1009, 0.1255, 0.7015, 0.4531, -0.0187, -0.1169, -0.0300, 0.1656, 0.3018, 0.3448, -0.4692, -0.0037, 0.6837, 0.1379, -0.2683, 0.0240, -0.4832, 0.4080, -0.0243, -0.3574, 0.0097, 0.9566, -0.4442, -0.0668, 0.0334, -0.6641, -0.4767, 0.3275, 0.4519, 0.3466, -3.3656, 0.2664])" CHEMBL71595 HYDROGEN PEROXIDE OO "tensor([ 0.1072, -0.2831, 0.0644, 1.0411, 0.8125, -0.0952, -0.3982, 0.8992, 1.2143, -0.6916, -0.3440, -0.1193, -0.1189, -0.3078, -1.1408, -0.2839, -0.2819, 0.2783, -0.4253, -0.7942, -0.7101, 1.2291, -0.4004, -0.4855, -0.9116, 2.0652, 0.7937, -0.5871, -0.2500, -0.1068, -8.4084, 0.8163])" CHEMBL716 QUETIAPINE OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1 "tensor([ 0.2913, 0.0169, 0.0184, 0.0339, 0.0801, 0.0469, 0.0491, -0.0397, 0.0250, 0.0425, 0.0677, -0.0044, 0.0045, -0.0588, 0.0491, 0.0724, 0.1208, 0.0137, 0.1988, -0.0985, -0.3381, 0.1587, -0.1515, 0.0672, -0.2336, 0.0119, 0.0338, -0.0015, -0.0514, -0.1836, -0.4857, 0.0633])" CHEMBL717 MEDROXYPROGESTERONE ACETATE CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C "tensor([-0.3533, 0.0285, -0.0101, 0.3118, 0.0606, -0.0593, -0.1467, 0.4298, 0.1237, 0.1373, -0.5144, 0.0168, 0.5105, -0.0527, -0.3363, -0.0548, -0.1439, 0.2619, -0.2075, -0.3970, -0.2962, 0.5231, -0.1671, 0.1089, 0.0524, -0.3209, -0.2268, 0.4507, 0.2175, -0.0211, -2.5577, 0.2279])" CHEMBL71752 VINPOCETINE CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32 "tensor([ 0.0133, 0.0194, 0.0993, 0.4339, -0.0892, -0.1017, -0.2835, 0.4113, 0.0655, 0.2308, -0.4877, 0.1151, 0.6282, 0.0446, -0.2559, 0.0872, -0.2848, 0.1955, 0.0696, -0.1913, -0.2475, 0.5063, -0.0433, 0.2190, 0.0046, -0.3252, -0.2090, 0.6384, -0.0529, -0.2837, -2.9762, 0.1641])" CHEMBL719 MUPIROCIN C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O "tensor([-0.1229, 0.0718, -0.1437, 0.4259, -0.0833, -0.0368, -0.1358, 0.2338, 0.0511, 0.1980, -0.1603, -0.1943, 0.3024, 0.0322, -0.2492, 0.0792, -0.2221, 0.1193, -0.0194, -0.3588, -0.3365, 0.3438, -0.2852, 0.1341, -0.0947, -0.4198, -0.3273, 0.3930, 0.0809, -0.0460, -2.0222, 0.2643])" CHEMBL72 DESIPRAMINE CNCCCN1c2ccccc2CCc2ccccc21 "tensor([-0.0691, 0.1862, 0.7241, 0.3376, -0.0379, -0.1245, 0.0950, 0.4967, 0.3526, 0.1181, -0.5341, -0.0165, 0.8069, 0.1641, -0.3209, -0.1669, -0.4157, 0.2639, -0.1766, -0.4408, -0.2578, 0.8142, -0.3074, 0.1134, -0.1109, -0.7194, -0.4481, 0.3515, 0.3033, -0.3753, -3.7571, 0.1097])" CHEMBL720 BENZYL ALCOHOL OCc1ccccc1 "tensor([ 0.1055, 0.1229, 1.2639, 0.3679, 0.2154, -0.1804, 0.7872, 0.1151, 0.5792, -0.1151, -0.0202, 0.0524, 0.2568, 0.1492, -0.1382, -0.0837, 0.0369, -0.0445, -0.1357, -0.1933, 0.3956, 0.6083, -0.3771, -0.1670, -0.4838, 0.1290, 0.0234, -0.8406, 0.1936, 0.6940, -1.9990, 0.0657])" CHEMBL723 CARVEDILOL COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12 "tensor([ 1.1962e-01, 8.6817e-02, 2.3959e-01, -4.8383e-02, 8.9977e-02, -2.3944e-03, -3.2433e-02, 2.6733e-01, 1.4684e-01, 8.9221e-02, -4.2271e-01, 2.7491e-02, 4.9120e-01, 1.5917e-01, -2.1224e-01, -1.1477e-01, -1.6018e-01, 2.4078e-01, -5.6177e-03, -2.5524e-01, -5.9401e-01, 5.8511e-01, -2.2182e-01, 3.3214e-02, -1.9513e-01, -4.6653e-01, -1.4529e-02, 5.0260e-01, 2.0443e-01, -6.0035e-01, -2.4263e+00, 5.1830e-02])" CHEMBL726 FLUPHENAZINE OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 "tensor([ 0.1766, -0.0814, 0.1809, 0.0770, 0.2394, -0.0089, 0.2431, 0.0929, -0.1150, 0.0845, 0.0425, 0.0443, 0.0207, -0.0394, -0.1279, -0.0141, -0.0026, 0.0245, 0.2360, -0.1951, -0.3317, 0.0230, -0.0430, 0.0587, -0.1210, 0.0966, 0.1903, 0.0904, -0.1265, -0.5583, -0.4039, 0.0282])" CHEMBL727 THIOGUANINE Nc1nc2[nH]cnc2c(=S)[nH]1 "tensor([-0.1155, 0.3458, 0.2127, 0.3943, 0.3685, -0.0238, -0.1134, 0.5490, 0.3986, -0.3054, -0.6048, 0.0066, 0.3651, 0.0206, -0.6406, -0.0663, -0.6611, 0.3684, 0.0794, -0.1543, -0.8465, 0.6212, -0.1395, 0.2527, -0.2266, -0.0822, -0.0153, 0.4134, 0.3494, -0.5409, -3.9994, 0.3749])" CHEMBL728 PROCHLORPERAZINE CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 "tensor([ 0.0031, -0.0141, 0.3154, 0.2289, 0.2012, -0.0106, 0.0045, 0.3945, 0.0139, 0.2300, -0.3408, -0.0712, 0.5968, 0.1713, -0.3007, -0.1560, -0.3502, 0.3167, 0.1167, -0.4433, -0.6082, 0.6146, -0.2569, 0.0627, -0.0897, -0.4487, 0.0310, 0.6331, 0.1377, -0.8201, -2.9518, 0.0918])" CHEMBL729 LOPINAVIR Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O "tensor([-0.1418, 0.0952, 0.7358, 0.3470, -0.0133, -0.1360, 0.3072, 0.1043, 0.2381, 0.1396, -0.1961, 0.0482, 0.3967, 0.1602, -0.2023, -0.0795, -0.3017, 0.0703, -0.0615, -0.1842, 0.3335, 0.4885, -0.2202, -0.1308, 0.0327, -0.3759, -0.3464, -0.0753, 0.3079, 0.2836, -1.5017, -0.0326])" CHEMBL730 NITROGLYCERIN O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-] "tensor([-0.0562, -0.1079, -0.1148, -0.0038, -0.1040, -0.0879, -0.1588, 0.0874, -0.0756, 0.0945, 0.1553, 0.0658, -0.0385, -0.2618, -0.0514, 0.0165, 0.1389, -0.1680, 0.1623, -0.1110, -0.0218, 0.0280, -0.0904, -0.2583, 0.1244, 0.3617, 0.1437, -0.3889, 0.0663, -0.1369, -0.0214, -0.0165])" CHEMBL73234 CARBETAPENTANE CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1 "tensor([-0.0594, 0.0052, -0.0848, 0.4823, -0.1186, -0.0241, -0.3643, 0.3110, 0.0366, 0.2249, -0.1578, -0.0243, 0.6959, 0.1455, -0.2768, 0.1665, -0.2699, 0.2630, 0.0595, -0.3490, -0.1232, 0.6279, -0.1668, 0.2802, 0.1472, -0.4100, -0.3527, 0.6259, -0.0358, -0.1158, -3.2679, 0.1583])" CHEMBL734 ACETOHYDROXAMIC ACID CC(=O)NO "tensor([-8.9048e-01, 2.9796e-01, 4.4678e-01, 1.9429e+00, -8.3250e-02, -4.2019e-01, -1.7676e+00, 1.7840e+00, 1.0132e+00, 7.8463e-01, -1.9076e+00, -4.5022e-01, 3.0184e+00, 9.4238e-01, -1.5898e+00, -3.7011e-01, -1.6689e+00, 1.1170e+00, -4.0067e-01, -1.6665e+00, -1.4692e+00, 2.9606e+00, -7.0517e-01, -2.3139e-03, 3.0297e-01, -1.7343e+00, -1.3560e+00, 2.8398e+00, 1.2312e+00, -6.2807e-01, -1.5375e+01, 5.7003e-01])" CHEMBL73451 MEQUITAZINE c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2 "tensor([-0.0256, 0.1158, 0.4083, 0.0467, 0.1317, 0.0552, 0.3292, 0.1343, 0.0674, 0.1539, -0.0948, 0.2634, 0.3279, 0.3078, -0.1711, 0.0540, -0.0649, 0.2693, -0.0077, -0.1139, -0.3290, 0.3531, -0.2484, 0.0545, 0.1335, -0.5163, -0.0814, 0.4568, 0.3141, -0.3602, -1.9284, -0.1075])" CHEMBL738 THIOPENTAL SODIUM CCCC(C)C1(CC)C(=O)N=C([S-])NC1=O.[Na+] "tensor([-0.2465, 0.1195, -0.0685, 0.5255, -0.2575, -0.1564, -0.4061, 0.5254, 0.1568, 0.2646, -0.7176, 0.1308, 0.8291, 0.3134, -0.5085, 0.0697, -0.4077, 0.3554, -0.1817, -0.4122, -0.1600, 0.8536, -0.2145, 0.3204, 0.0935, -0.4267, -0.2716, 0.9666, 0.2635, -0.1404, -4.6277, 0.2823])" CHEMBL74 CROMOLYN SODIUM O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1.[Na+].[Na+] "tensor([ 6.6836e-02, -7.5955e-02, -8.4574e-02, -1.4395e-01, 1.2419e-01, -3.3494e-03, 8.3543e-02, 5.4975e-02, 3.6384e-03, 7.3604e-02, -2.1993e-01, 7.8097e-02, 2.1760e-02, 1.4020e-01, -5.0420e-02, -9.0192e-02, -1.8355e-02, -2.0092e-02, 3.5833e-02, 9.1286e-02, 1.3605e-02, -1.7666e-02, -1.7016e-01, -1.0123e-02, 5.8464e-02, 2.2535e-01, 2.2116e-01, 3.1999e-02, -2.9279e-05, -2.2059e-01, 1.0247e-01, 4.6767e-02])" CHEMBL741 LAMOTRIGINE Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1 "tensor([-0.1629, 0.0891, -0.1355, 0.1155, 0.3452, 0.1575, -0.2083, 0.0874, 0.4136, -0.2783, -0.4375, -0.0353, 0.3680, -0.0099, -0.2358, -0.1286, -0.1061, 0.3157, 0.0795, 0.0480, -0.2751, 0.6972, -0.1584, -0.0066, -0.2027, -0.3601, -0.0351, 0.1510, 0.1896, -0.0388, -2.7348, 0.3909])" CHEMBL7413 METHOHEXITAL C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O "tensor([-0.2524, 0.1005, 0.0640, 0.4260, 0.1045, 0.0194, -0.3040, 0.3708, 0.3292, 0.0224, -0.6008, 0.1665, 0.4772, 0.1792, -0.2244, -0.1211, -0.3352, 0.3800, -0.1310, -0.1289, -0.3048, 0.3247, -0.2757, 0.0594, 0.2933, -0.3486, -0.3298, 0.5795, 0.1386, -0.1803, -2.2823, 0.0670])" CHEMBL742 KETAMINE CNC1(c2ccccc2Cl)CCCCC1=O "tensor([-0.2704, 0.0122, 0.0127, 0.3467, -0.1409, -0.1292, -0.5392, 0.6535, 0.4347, -0.1256, -0.7613, -0.1656, 0.9395, 0.2117, -0.5169, -0.0921, -0.5384, 0.3993, -0.4480, -0.4548, -0.4002, 0.8936, -0.3295, 0.1139, 0.0767, -0.6409, -0.4739, 0.7546, 0.4010, -0.2284, -4.7255, 0.2265])" CHEMBL744 RILUZOLE Nc1nc2ccc(OC(F)(F)F)cc2s1 "tensor([-0.2957, 0.2062, 0.1132, 0.0853, 0.2481, 0.1069, -0.3362, 0.0688, 0.4228, -0.3643, -0.4036, -0.0555, 0.2863, 0.1203, -0.2183, -0.1091, -0.2878, 0.2384, -0.1055, -0.0765, -0.4649, 0.6377, -0.2874, -0.0837, -0.0225, -0.1670, 0.1321, 0.3149, 0.2096, -0.0379, -2.9342, 0.4560])" CHEMBL746 NEDOCROMIL CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12 "tensor([-0.1725, 0.0038, 0.3159, 0.5360, 0.0373, -0.2029, -0.0695, 0.4111, 0.1129, 0.2736, -0.6469, 0.1122, 0.6076, 0.2442, -0.3702, 0.0434, -0.3301, 0.2632, -0.0471, -0.2130, 0.1787, 0.5536, -0.1932, 0.2189, 0.0992, -0.2174, -0.1674, 0.4820, 0.1946, 0.1787, -2.8404, 0.1830])" CHEMBL74632 MOXALACTAM CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21 "tensor([-0.0977, 0.0736, 0.1821, 0.1641, 0.1381, -0.0802, -0.1594, 0.2121, 0.1019, 0.1772, -0.4119, 0.0144, 0.4461, 0.2022, -0.1253, -0.0503, -0.3494, 0.2937, -0.2092, -0.3132, -0.2626, 0.4072, -0.2174, 0.0979, 0.1739, -0.1591, -0.0639, 0.4448, 0.0657, -0.0563, -1.9614, 0.0620])" CHEMBL747 CYCLOGUANIL CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 "tensor([-0.3263, 0.1207, 0.3143, 0.2194, 0.0793, -0.0217, -0.2762, 0.5302, 0.1456, 0.1866, -0.7545, -0.2265, 0.9072, 0.4442, -0.4561, -0.0508, -0.5954, 0.3044, -0.1579, -0.4321, -0.5309, 0.9399, -0.2738, -0.0208, 0.1476, -0.4097, -0.2346, 0.9854, 0.2984, -0.7189, -4.3914, 0.1995])" CHEMBL748 PRALIDOXIME CHLORIDE C[n+]1ccccc1/C=N/O.[Cl-] "tensor([-0.3273, 0.2485, 0.1727, 0.8565, 0.2997, -0.4309, -1.0241, 0.9296, 0.3591, 0.3109, -0.9780, -0.0952, 1.1626, 0.4026, -0.6488, -0.3089, -0.8614, 0.7098, -0.3034, -0.8655, -0.8008, 1.6213, -0.5134, 0.0406, 0.2943, -0.7186, -0.3022, 0.9660, 0.4680, -0.1737, -6.9067, 0.0899])" CHEMBL750 ZONISAMIDE N=S(=O)(O)Cc1noc2ccccc12 "tensor([ 0.0748, 0.0626, 0.6043, 0.2287, -0.0329, -0.0442, 0.4261, 0.0500, 0.3356, -0.0167, -0.0842, -0.0105, 0.1683, 0.0013, -0.0789, -0.0636, -0.1100, 0.0316, -0.0309, 0.0807, 0.1832, 0.3304, -0.3070, -0.0198, -0.3096, 0.0988, -0.1376, -0.4062, 0.2168, 0.4205, -1.0561, 0.1555])" CHEMBL751 BROMFENAC SODIUM Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.[Na+] "tensor([-0.2327, 0.1359, -0.0825, 0.4883, 0.2793, 0.0495, -0.3022, 0.2848, 0.3447, -0.2403, -0.4687, 0.2142, 0.2372, -0.0698, -0.1507, -0.1978, -0.1204, 0.1664, 0.0789, 0.0603, -0.1940, 0.3059, -0.2253, 0.0039, -0.0348, -0.1793, 0.0985, 0.1372, 0.1096, -0.1186, -2.0115, 0.3008])" CHEMBL752 ADENOSINE PHOSPHATE Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O "tensor([-0.0683, 0.1102, -0.0621, 0.2725, 0.3170, 0.0344, -0.2606, 0.1867, 0.1841, 0.0128, -0.0279, -0.0570, 0.1936, -0.0735, -0.1747, -0.0069, -0.0851, 0.1482, 0.1793, -0.1022, -0.3616, 0.3111, -0.1709, -0.0324, -0.0191, -0.2207, -0.0451, 0.1303, 0.2087, -0.0196, -1.8393, 0.2116])" CHEMBL753 PHENOXYBENZAMINE CC(COc1ccccc1)N(CCCl)Cc1ccccc1 "tensor([ 0.0155, 0.1037, 0.6554, 0.4270, -0.1080, -0.1596, 0.1238, 0.4541, 0.2617, 0.2886, -0.3499, 0.0387, 0.8682, 0.2914, -0.2563, -0.0612, -0.4407, 0.2730, 0.0096, -0.3047, -0.2525, 0.8345, -0.2668, 0.0596, -0.0956, -0.7008, -0.3431, 0.5110, 0.3925, -0.2868, -3.5462, 0.1588])" CHEMBL754 FOSCARNET SODIUM O=C([O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+] "tensor([-0.2695, 0.0195, -0.0705, -0.1953, -0.0879, 0.0065, -0.0714, -0.0372, -0.0471, 0.0657, 0.0275, -0.3069, -0.0162, 0.0772, -0.0528, 0.0192, 0.1529, -0.2426, -0.0867, -0.0508, 0.2251, 0.0573, -0.1570, -0.0976, 0.0708, 0.7190, 0.1976, -0.2972, 0.0725, -0.3635, -0.0732, -0.0220])" CHEMBL75435 DEXKETOPROFEN C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1 "tensor([-3.8767e-01, -5.3140e-02, 2.3902e-01, 2.5661e-01, -9.4602e-02, -1.6134e-01, -2.3963e-01, 5.0302e-01, 1.6191e-01, -4.0263e-02, -8.0484e-01, -1.5226e-02, 1.0187e+00, 2.9628e-01, -4.9044e-01, -7.3570e-02, -3.5469e-01, 3.5140e-01, -1.8409e-01, -3.7607e-01, -1.7654e-01, 8.9599e-01, -3.0910e-01, 3.0032e-03, -9.4998e-02, -6.0087e-01, -2.2502e-01, 5.6412e-01, 5.5028e-01, 7.9835e-02, -3.8914e+00, 3.0269e-01])" CHEMBL75753 XAMOTEROL O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1 "tensor([ 0.0376, 0.0587, 0.0086, -0.0882, 0.1489, 0.0079, 0.2751, -0.0040, -0.1524, 0.1469, 0.2547, 0.0147, -0.0476, 0.0662, 0.0027, 0.0562, 0.0367, 0.0519, 0.0452, -0.2732, -0.2316, 0.0479, -0.0084, -0.0542, 0.0625, 0.3021, 0.1411, 0.0587, -0.1454, -0.3337, 0.0370, -0.0847])" CHEMBL75880 PERHEXILINE C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1 "tensor([-2.2039e-01, -5.9737e-02, -3.7672e-02, 2.8255e-01, -2.6015e-02, 2.7701e-02, -8.0069e-02, 3.2519e-01, 2.5257e-01, 9.1867e-02, -2.4021e-01, 1.3430e-01, 1.5693e-01, 1.6139e-03, -3.0546e-01, 1.7096e-04, -3.2044e-01, 4.0554e-01, -2.5978e-01, -6.4940e-01, -5.2866e-01, 2.8666e-01, -1.3227e-01, 8.0832e-02, 4.2457e-01, -7.5356e-01, -7.0319e-01, 2.8641e-01, 1.8126e-01, -1.3725e-01, -2.6800e+00, -2.0949e-02])" CHEMBL76 CHLOROQUINE CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 "tensor([-0.0465, -0.0266, 0.0663, 0.1944, -0.0969, -0.0441, -0.1486, 0.3578, -0.0521, 0.2357, -0.3279, 0.1800, 0.7414, 0.1107, -0.2706, 0.0422, -0.2575, 0.2839, -0.0901, -0.3628, -0.3277, 0.7626, -0.0492, 0.1659, -0.0511, -0.5619, -0.2514, 0.7449, 0.1113, -0.2317, -3.5628, 0.3120])" CHEMBL760 ANAGRELIDE O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1 "tensor([-0.0966, 0.0704, 0.3993, 0.1529, 0.1589, -0.0224, 0.4342, -0.0864, 0.0454, 0.2495, -0.0007, -0.0673, 0.0840, 0.1003, -0.0016, -0.0229, -0.2204, 0.0013, 0.0032, 0.1686, 0.4861, 0.3551, -0.1085, -0.0701, 0.1615, 0.3693, 0.0025, -0.4034, -0.1283, 0.2740, -0.0058, -0.0262])" CHEMBL761 NAPHAZOLINE c1ccc2c(CC3=NCCN3)cccc2c1 "tensor([-0.3828, 0.1110, 0.4338, 0.2745, -0.0350, 0.2247, 0.1329, 0.1090, 0.1448, -0.0996, -0.1858, 0.1830, 0.5893, 0.2754, -0.0480, 0.1687, -0.0030, 0.3147, -0.2182, 0.0847, -0.1009, 0.6660, -0.2812, 0.0105, 0.2004, -0.7671, -0.4022, 0.5395, 0.3805, -0.0451, -2.8212, -0.0650])" CHEMBL762 OXYMETAZOLINE Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1 "tensor([-0.5133, 0.1418, 0.6402, 0.8134, 0.0858, -0.0983, 0.1122, 0.4370, 0.3673, 0.3136, -0.5982, -0.0842, 0.8944, 0.1869, -0.4246, -0.0942, -0.6582, 0.4558, -0.1289, -0.3963, 0.3952, 0.9654, -0.3355, -0.1002, 0.2406, -0.6119, -0.6192, 0.3459, 0.3801, 0.1393, -3.8841, 0.2249])" CHEMBL76370 TEGASEROD CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12 "tensor([-0.0769, 0.0076, 0.2745, 0.1981, -0.1928, -0.1100, -0.2361, 0.3242, 0.1649, 0.1663, -0.4930, 0.0558, 0.6550, 0.2069, -0.3809, 0.1476, -0.3516, 0.2674, -0.1605, -0.4138, -0.1164, 0.6953, 0.0059, 0.1852, 0.0688, -0.4293, -0.3922, 0.6390, 0.1541, 0.1344, -3.5754, 0.2584])" CHEMBL765 GUANETHIDINE NC(N)=NCCN1CCCCCCC1 "tensor([-0.4206, -0.0521, -0.1586, 0.6669, 0.1588, 0.1422, -0.2727, 0.1947, 0.5144, -0.1701, 0.2632, -0.2741, 0.2145, -0.0606, -0.4810, 0.0213, -0.4226, 0.3692, -0.0496, -0.5792, -0.2415, 0.4251, -0.1649, 0.1438, 0.0779, -0.2035, -0.2873, 0.2618, -0.0337, -0.1265, -3.1892, 0.2467])" CHEMBL766 CILASTATIN CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O "tensor([-0.2635, 0.0305, -0.0088, 0.5056, 0.0137, -0.1018, -0.3638, 0.4652, 0.1781, 0.2501, -0.3754, -0.0601, 0.5256, 0.1354, -0.3741, -0.0299, -0.3735, 0.2947, -0.0708, -0.4928, -0.4166, 0.5248, -0.2476, 0.1385, 0.1954, -0.3058, -0.2674, 0.5927, 0.1443, -0.0872, -3.0940, 0.0675])" CHEMBL768 ESMOLOL COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1 "tensor([-0.3195, 0.1818, 0.5255, 0.4689, 0.0896, -0.0757, -0.0742, 0.3553, 0.3291, 0.1453, -0.3286, -0.1003, 0.6756, 0.2232, -0.2725, -0.1238, -0.5128, 0.4497, -0.3664, -0.6071, -0.1622, 0.8254, -0.4391, -0.0187, 0.1697, -0.5079, -0.3112, 0.3907, 0.2010, 0.0732, -3.5563, 0.0591])" CHEMBL770 TOLAZOLINE c1ccc(CC2=NCCN2)cc1 "tensor([-0.7231, 0.0932, 0.6591, 0.3582, -0.0461, 0.2294, 0.2168, 0.2258, 0.0822, -0.0796, -0.2102, 0.3313, 0.7706, 0.3080, -0.2677, 0.0745, -0.1742, 0.4163, -0.2575, -0.0520, -0.1705, 0.7454, -0.3374, 0.1087, 0.3432, -0.8492, -0.6043, 0.7145, 0.4019, -0.0453, -3.8168, -0.1106])" CHEMBL771 CYCLOSERINE N[C@@H]1CONC1=O "tensor([-0.6054, 0.4150, -0.1093, 1.1275, 0.7142, 0.1171, -0.7267, 0.4381, 0.9697, -0.6350, -0.1603, -0.2203, 0.7470, 0.0691, -0.8891, -0.3334, -0.2584, 0.6209, 0.2446, -0.7810, -0.3787, 1.2488, -0.1171, -0.0233, 0.0517, -0.3382, -0.0956, 0.4624, 0.1387, 0.0858, -6.4450, 0.5093])" CHEMBL772 RESERPINE COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC "tensor([-0.0919, 0.2700, 0.0087, 0.1201, 0.0752, 0.0137, -0.1604, 0.2203, 0.0979, 0.1271, -0.3094, -0.0495, 0.2901, 0.1434, -0.1673, -0.0445, -0.2847, 0.1679, -0.0501, -0.2813, -0.1370, 0.4466, -0.2030, 0.0077, 0.1631, -0.2857, 0.0047, 0.2585, 0.0470, 0.0744, -1.5607, 0.1219])" CHEMBL773 GLYCINE NCC(=O)O "tensor([-1.2020, 0.4090, -0.0917, 1.4826, 0.5874, 0.2979, -0.9448, 0.6248, 1.6264, -0.9952, -0.4191, -0.0461, 0.9585, 0.3526, -0.8832, -0.6384, -0.4162, 0.6023, -0.0138, -0.7439, -0.9317, 1.2778, -0.3519, -0.2689, -0.1386, -0.7180, -0.1002, 0.7888, 0.4776, 0.2354, -9.1305, 0.7846])" CHEMBL776 METAPROTERENOL CC(C)NCC(O)c1cc(O)cc(O)c1 "tensor([-0.3833, 0.0324, 0.4105, 0.4127, -0.0922, -0.1563, -0.2221, 0.5345, 0.2037, 0.1469, -0.6278, 0.0965, 1.1649, 0.3260, -0.5147, -0.1392, -0.5981, 0.5068, -0.4310, -0.7376, -0.2689, 1.1918, -0.1511, -0.1293, 0.2220, -0.8034, -0.3122, 0.9682, 0.4112, 0.1573, -5.0105, 0.3795])" CHEMBL77622 DOPEXAMINE Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O "tensor([ 0.0999, -0.0480, 0.4782, 0.0810, 0.0861, -0.0097, 0.3810, 0.0368, 0.1552, -0.0568, 0.0560, -0.0258, 0.0758, -0.1576, -0.0794, 0.0682, 0.0093, 0.0262, -0.1628, -0.2800, 0.0361, 0.0255, -0.0149, -0.0677, -0.1618, -0.0280, -0.0762, -0.2225, -0.0864, -0.0925, -0.5185, 0.0557])" CHEMBL777 CLAVULANIC ACID O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21 "tensor([-0.0533, -0.0719, -0.1131, 0.1602, 0.1470, 0.0713, 0.1088, 0.0363, -0.0365, 0.3155, -0.2123, -0.0398, -0.1136, 0.1104, 0.1357, -0.0607, -0.0291, -0.0597, -0.0433, 0.1299, -0.0220, -0.1512, 0.0085, -0.1824, 0.1042, 0.5501, 0.1115, 0.0360, 0.0464, -0.3079, -0.0258, 0.0888])" CHEMBL778 DEXMEDETOMIDINE Cc1cccc([C@H](C)c2c[nH]cn2)c1C "tensor([-0.5154, 0.2846, 1.3602, 0.6847, 0.0208, -0.2216, 0.3323, 0.5078, 0.4058, 0.3914, -0.9007, 0.0313, 1.2734, 0.1408, -0.4903, -0.1299, -0.9384, 0.4084, -0.2572, -0.4522, 0.3861, 1.3380, -0.4985, -0.0622, 0.1036, -0.9776, -0.7935, 0.1040, 0.5836, 0.5484, -4.9897, 0.3580])" CHEMBL779 TADALAFIL CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc3c(c2)OCO3)C1=O "tensor([-0.2721, 0.0632, 0.4497, 0.3081, 0.0427, 0.0904, 0.0631, 0.3595, 0.2992, 0.2043, -0.4142, -0.0678, 0.5479, 0.1556, -0.1546, -0.1568, -0.2979, 0.2471, -0.0996, -0.2054, 0.0578, 0.6056, -0.3644, -0.0427, 0.0027, -0.5464, -0.2162, 0.2361, 0.3430, 0.1824, -2.5138, 0.1213])" CHEMBL780 PENTETIC ACID O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O "tensor([-0.1139, -0.0791, -0.2198, 0.5032, -0.0814, 0.1329, 0.1063, -0.0290, 0.0259, 0.1742, 0.3771, -0.0683, -0.0448, 0.1113, 0.1012, -0.1318, 0.0327, -0.0706, 0.2618, -0.0264, -0.1186, -0.1387, -0.0587, -0.0799, 0.0863, 0.3093, -0.0316, 0.1710, -0.1909, -0.0168, 0.0489, -0.0580])" CHEMBL781 MAZINDOL OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21 "tensor([-0.0668, -0.1854, -0.0664, -0.1566, 0.0750, 0.0524, -0.0710, 0.1733, -0.0085, -0.3591, -0.1521, -0.0518, 0.1729, 0.0068, -0.2281, -0.0010, 0.0269, -0.0459, -0.1380, 0.0882, -0.0318, 0.2042, -0.0376, -0.0823, -0.0058, 0.1298, 0.1281, -0.1095, 0.0790, 0.0618, -0.6687, 0.1323])" CHEMBL782 TOLBUTAMIDE CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 "tensor([-0.0088, -0.0466, 0.3557, 0.1831, -0.1760, -0.1648, -0.1362, 0.5888, 0.0522, 0.1417, -0.5359, 0.0448, 0.9082, 0.2276, -0.5442, 0.1957, -0.4913, 0.3265, -0.0568, -0.3695, -0.3645, 0.8315, 0.1354, 0.1155, 0.0462, -0.3930, -0.1883, 1.0126, 0.1588, -0.6883, -4.3614, 0.2565])" CHEMBL783 NATEGLINIDE CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1 "tensor([-2.7334e-01, 1.8324e-01, 4.5140e-01, 4.5630e-01, -6.8771e-02, -1.7857e-01, -1.6885e-03, 6.0053e-01, 2.4917e-01, 2.7221e-01, -5.0909e-01, 9.7635e-02, 6.3930e-01, 1.4915e-01, -3.9233e-01, -5.5050e-02, -1.9996e-01, 2.5327e-01, -1.2814e-01, -5.6927e-01, -1.4813e-01, 6.8667e-01, -2.0913e-01, 8.9833e-02, 1.0067e-01, -5.7678e-01, -3.0244e-01, 3.5972e-01, 4.4483e-01, 1.8480e-01, -3.2365e+00, 4.5529e-02])" CHEMBL786 TAMOXIFEN CITRATE CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O "tensor([-0.0250, -0.0838, -0.0110, 0.2266, -0.0287, -0.0199, -0.2598, 0.2608, 0.0500, 0.0861, -0.3980, 0.1114, 0.4175, 0.2104, -0.1520, -0.0343, -0.1081, 0.0944, 0.0412, -0.0473, -0.1648, 0.2754, -0.0172, 0.0126, 0.1244, -0.2299, -0.1082, 0.4552, 0.0484, 0.0775, -1.8250, 0.1286])" CHEMBL787 MONTELUKAST CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 "tensor([-0.1347, 0.0446, 0.2479, 0.1767, -0.0619, 0.0698, -0.0752, 0.1832, 0.1126, 0.0443, -0.3640, 0.0318, 0.5123, 0.0838, -0.1180, -0.1218, -0.1614, 0.0166, -0.1199, -0.0458, -0.1370, 0.4091, -0.1439, -0.1483, 0.0270, -0.4602, -0.0889, 0.2532, 0.1410, 0.1519, -1.7168, 0.2078])" CHEMBL788 IDOXURIDINE O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I "tensor([-0.0079, 0.1333, -0.0634, -0.0759, 0.0330, -0.1222, 0.0161, 0.1829, -0.1188, 0.0105, 0.0491, -0.1299, -0.1919, 0.0794, -0.2315, 0.0740, 0.1367, -0.0312, 0.0559, -0.0791, -0.0668, 0.2180, 0.0525, -0.0419, 0.0675, 0.5425, 0.0546, -0.1306, -0.0117, -0.0089, 0.0161, -0.1741])" CHEMBL79 LIDOCAINE CCN(CC)CC(=O)Nc1c(C)cccc1C "tensor([ 0.0523, 0.1817, 0.1066, 0.5412, -0.1414, -0.1206, -0.2693, 0.5573, 0.1452, 0.2601, -0.4570, 0.0390, 1.0259, 0.3573, -0.2977, 0.0777, -0.2655, 0.2651, 0.1057, -0.3313, -0.3079, 0.8856, 0.0628, 0.1515, -0.0970, -0.5686, -0.2058, 1.0382, 0.2810, -0.3590, -4.6310, 0.2707])" CHEMBL790 CHLORHEXIDINE N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1 "tensor([ 0.1455, -0.1772, 0.2706, -0.1886, 0.1241, -0.1570, 0.0385, 0.1605, -0.0034, -0.1396, -0.0686, -0.0464, -0.0361, -0.0512, -0.2631, 0.1757, -0.1444, 0.0365, 0.0103, -0.1382, -0.2653, 0.1404, 0.1623, -0.0978, -0.0387, 0.2264, 0.1348, 0.0897, -0.0855, -0.2805, -0.3283, -0.0776])" CHEMBL796 METHYLPHENIDATE COC(=O)C(c1ccccc1)C1CCCCN1 "tensor([-0.2529, 0.1382, 0.3401, 0.4308, 0.0577, -0.0757, -0.4297, 0.5387, 0.4036, 0.1359, -0.6471, -0.1893, 0.8282, 0.2840, -0.3045, -0.0748, -0.5980, 0.3835, -0.3205, -0.5117, -0.3850, 0.9836, -0.4791, 0.0839, 0.1236, -0.6434, -0.4377, 0.4402, 0.3134, -0.1045, -4.4417, 0.0897])" CHEMBL797 PHENSUXIMIDE CN1C(=O)CC(c2ccccc2)C1=O "tensor([-0.3421, 0.3119, 0.3097, 0.4799, -0.0483, -0.1072, -0.3480, 0.6359, 0.4972, 0.0534, -0.8208, -0.1078, 1.0495, 0.4538, -0.4055, -0.2379, -0.7142, 0.5166, -0.3732, -0.4829, -0.4571, 1.3511, -0.6380, 0.1065, 0.0743, -0.7129, -0.3426, 0.6451, 0.4135, -0.0407, -5.4023, 0.1272])" CHEMBL799 CILOSTAZOL O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1 "tensor([-0.1625, -0.0916, 0.3128, 0.1067, 0.0117, 0.0467, 0.2824, -0.0434, 0.0798, 0.2064, 0.0288, -0.1444, -0.0256, -0.0022, 0.0267, 0.0766, -0.0362, -0.0465, -0.1343, -0.1691, 0.1695, -0.0811, -0.0488, -0.0980, 0.0508, 0.1718, -0.0952, -0.2112, -0.0609, 0.1751, 0.0326, 0.0004])" CHEMBL8 CIPROFLOXACIN O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O "tensor([ 0.0378, 0.0461, 0.0212, -0.0468, 0.2819, -0.0746, 0.0549, 0.0557, -0.0687, 0.1011, 0.0036, 0.0035, 0.0233, 0.0070, 0.0439, 0.0631, 0.0571, 0.0696, -0.1198, -0.1316, -0.0165, -0.0854, 0.0048, -0.0706, 0.0612, 0.3845, 0.1305, 0.0301, -0.1068, -0.2342, 0.0371, 0.0299])" CHEMBL80 NALOXONE C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 "tensor([-0.2187, -0.0412, -0.0652, 0.3055, 0.0956, 0.0356, -0.1115, 0.3007, 0.2056, 0.0507, -0.3264, 0.0421, 0.4715, 0.0818, -0.3007, -0.1263, -0.2411, 0.2388, -0.0286, -0.2926, -0.2350, 0.2665, -0.0025, 0.0318, 0.2354, -0.4677, -0.2104, 0.3868, 0.0789, -0.0582, -1.7822, 0.0939])" CHEMBL802 MINOXIDIL Nc1cc(N2CCCCC2)nc(N)[n+]1[O-] "tensor([-0.5053, 0.0840, -0.1420, 0.4464, 0.1878, 0.0746, -0.2758, 0.2624, 0.5072, -0.2192, -0.1116, -0.1354, 0.2138, 0.1356, -0.4583, -0.1165, -0.3753, 0.2681, -0.1979, -0.3839, -0.1229, 0.3871, -0.3176, 0.1179, 0.0837, -0.0820, -0.0662, 0.3551, 0.1519, -0.1473, -2.9070, 0.2684])" CHEMBL803 CYTARABINE Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 "tensor([-0.2608, 0.1372, 0.0177, 0.3275, 0.3310, -0.0398, -0.4798, 0.3485, 0.3686, -0.2670, 0.1218, 0.1020, 0.2871, 0.0498, -0.4280, -0.0165, -0.3232, 0.1107, -0.2009, -0.1620, -0.1824, 0.3660, -0.1442, -0.2200, 0.1933, -0.2435, 0.0077, 0.2114, 0.0899, -0.0892, -2.5208, 0.0320])" CHEMBL806 FLUTAMIDE CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 "tensor([-0.1840, -0.0746, 0.1810, 0.4386, 0.0209, -0.2722, -0.3118, 0.5930, 0.1372, 0.1849, -0.7393, 0.0610, 0.8336, 0.2438, -0.5735, -0.0966, -0.3262, 0.3704, -0.0788, -0.4955, -0.3678, 0.7357, -0.1926, 0.1121, 0.0203, -0.5096, -0.1233, 0.9031, 0.3928, -0.3806, -3.9083, 0.2110])" CHEMBL807 MEMANTINE CC12CC3CC(C)(C1)CC(N)(C3)C2 "tensor([-0.2733, 0.2244, 0.0271, 0.9926, 0.0108, -0.0393, -0.6365, 0.6698, 0.5592, 0.4046, -0.9185, 0.0485, 1.1766, 0.2942, -0.2907, -0.3242, -0.6325, 0.3612, -0.3427, -0.4562, -0.8310, 0.8732, -0.2142, -0.2354, 0.0870, -0.8505, -0.5844, 1.1342, 0.1589, -0.0374, -5.8442, 0.2214])" CHEMBL808 ECONAZOLE Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 "tensor([-0.0343, 0.1208, 0.1392, -0.2246, -0.0655, 0.0106, 0.0078, -0.0311, -0.2718, 0.1137, -0.1647, 0.0644, 0.1973, -0.0207, 0.1116, 0.0214, 0.0700, 0.1034, -0.0163, -0.0877, 0.0487, 0.0776, 0.1280, -0.2094, 0.2435, 0.0463, 0.0242, -0.2596, -0.1049, 0.2027, 0.0402, 0.0889])" CHEMBL8085 LYSINE NCCCC[C@H](N)C(=O)O "tensor([-0.7837, 0.0819, -0.2889, 0.7600, 0.1955, 0.1044, -0.2626, 0.3674, 0.7304, -0.4141, -0.2286, -0.0217, 0.3572, -0.1309, -0.6991, -0.1476, -0.3074, 0.4305, -0.0671, -0.6543, -0.5197, 0.6807, -0.2265, 0.0944, -0.0863, -0.4322, -0.0793, 0.2682, 0.2352, 0.1644, -4.4839, 0.3635])" CHEMBL809 SERTRALINE CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 "tensor([-2.1844e-01, 2.2719e-01, 5.1594e-01, 1.9177e-01, -8.1980e-02, -7.1395e-02, 1.9982e-03, 5.1207e-01, 4.0579e-01, -5.8830e-02, -6.0620e-01, -5.1421e-02, 8.9080e-01, 2.1197e-01, -2.8638e-01, -7.1482e-02, -3.7896e-01, 2.5039e-01, -3.6408e-01, -4.6977e-01, -2.2584e-02, 8.0420e-01, -3.7534e-01, 7.5155e-03, -4.9741e-02, -7.9112e-01, -3.0811e-01, 3.5290e-01, 4.3813e-01, 8.7928e-02, -3.7303e+00, 3.6297e-01])" CHEMBL81 RALOXIFENE O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 "tensor([-0.0156, -0.2766, -0.1037, -0.2825, 0.0616, 0.1627, 0.0488, -0.0997, -0.1111, -0.0464, -0.0463, -0.1006, 0.0420, 0.0119, 0.0237, 0.1340, 0.0581, 0.0995, 0.0004, -0.0263, 0.0149, 0.1869, -0.0030, -0.1453, 0.0541, 0.0335, 0.1012, 0.0023, -0.0916, 0.1510, 0.0781, 0.0909])" CHEMBL810 TEMOZOLOMIDE Cn1nnc2c(C(N)=O)ncn2c1=O "tensor([-0.5440, 0.2068, 0.0906, 0.5773, -0.0431, -0.2277, -0.6657, 0.7307, 0.4686, -0.0566, -0.8557, -0.2378, 0.9942, 0.3763, -0.5655, -0.1254, -0.7541, 0.6332, -0.4351, -0.5969, -0.2587, 0.9610, -0.5385, 0.2875, 0.2469, -0.2493, -0.5252, 1.1125, 0.3284, -0.4933, -5.3979, 0.2459])" CHEMBL811 BROMPHENIRAMINE CN(C)CCC(c1ccc(Br)cc1)c1ccccn1 "tensor([-3.6923e-01, -1.6555e-03, 4.4412e-01, 3.3217e-01, -1.9078e-02, 3.3083e-02, -4.1033e-02, 4.6952e-01, 2.5690e-01, 1.1964e-02, -5.6292e-01, -1.5178e-02, 8.6426e-01, 2.4400e-01, -3.1918e-01, -1.9921e-01, -4.7398e-01, 3.6459e-01, -2.4076e-01, -3.7754e-01, -1.9638e-01, 1.0529e+00, -4.9258e-01, 3.5436e-03, 1.7636e-02, -7.3089e-01, -2.7723e-01, 3.2106e-01, 4.2713e-01, 1.5683e-01, -3.9438e+00, 1.7947e-01])" CHEMBL812 PYRIDOSTIGMINE BROMIDE CN(C)C(=O)Oc1ccc[n+](C)c1.[Br-] "tensor([-0.2859, 0.4681, 0.1551, 0.5296, 0.1430, -0.2608, -0.8748, 0.6360, 0.1655, 0.2705, -0.8072, -0.1979, 0.9058, 0.4993, -0.4248, -0.0633, -0.7439, 0.7390, -0.2931, -0.6986, -0.5320, 1.3097, -0.3883, 0.0933, 0.2751, -0.4473, -0.2646, 0.8870, 0.3124, -0.3238, -5.3354, 0.0859])" CHEMBL813 EPROSARTAN CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1 "tensor([-0.1910, -0.0173, 0.6553, 0.5439, -0.0869, -0.1627, 0.2220, 0.3063, 0.1459, 0.2305, -0.5167, 0.1832, 0.6270, 0.1963, -0.2571, 0.0072, -0.2735, 0.1752, -0.0360, -0.1830, 0.2091, 0.5733, -0.1872, 0.1204, -0.0381, -0.3972, -0.2282, 0.2642, 0.2077, 0.3726, -2.5370, 0.1522])" CHEMBL814 FLUVOXAMINE COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1 "tensor([-4.8962e-01, -1.6492e-01, -3.5836e-02, 4.8487e-01, 2.0845e-03, 8.2737e-02, -3.0655e-01, 4.4839e-01, 9.4503e-02, -2.8813e-03, -3.7976e-01, -2.3129e-01, 6.8489e-01, 1.2811e-01, -3.4274e-01, -8.9554e-02, -3.0716e-01, 3.7693e-01, -1.9928e-01, -4.9418e-01, -3.5311e-01, 6.1957e-01, -3.2310e-01, 6.5709e-02, 1.1288e-01, -5.0198e-01, -3.1671e-01, 5.6077e-01, 2.3255e-01, -1.7626e-01, -3.3671e+00, 1.3391e-01])" CHEMBL815 DINOPROST CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O "tensor([-2.7290e-01, 1.0663e-01, -9.2905e-02, 3.8487e-01, -2.1493e-01, -1.0750e-01, -1.1890e-01, 5.1034e-01, -6.6939e-02, 2.7245e-01, -3.4519e-01, 7.0777e-02, 3.2355e-01, 4.2415e-02, -4.9078e-01, -8.7019e-03, -1.8203e-01, 1.4262e-01, -1.1952e-01, -4.7021e-01, -3.8006e-01, 6.1856e-01, 1.9882e-01, 1.7512e-01, 1.1352e-01, -5.3192e-01, -4.2925e-01, 4.7574e-01, 2.4904e-01, -1.9918e-03, -3.1133e+00, 1.1123e-01])" CHEMBL817 TOLAZAMIDE Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1 "tensor([-0.3813, -0.0177, 0.8086, 0.5437, -0.0346, -0.2520, 0.0352, 0.3096, 0.4008, 0.3513, -0.3970, -0.1287, 0.6931, 0.2591, -0.5263, -0.0243, -0.6065, 0.4234, -0.1998, -0.6045, 0.1612, 0.7519, -0.4116, -0.0774, 0.2011, -0.4605, -0.4724, 0.4094, 0.3432, 0.2066, -3.5386, 0.1502])" CHEMBL818 IOBENGUANE N=C(N)NCc1cccc(I)c1 "tensor([-0.0465, -0.0420, 0.9867, 0.0639, 0.2024, -0.1485, 0.3903, 0.0724, 0.3284, -0.0748, -0.1261, 0.0435, 0.1052, 0.1162, -0.3333, -0.0550, -0.1564, 0.0091, -0.0764, -0.1635, 0.2792, 0.4821, -0.1321, -0.1737, -0.0952, 0.1657, 0.0543, -0.4182, 0.0871, 0.4809, -1.2598, -0.0104])" CHEMBL819 OXACILLIN Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 "tensor([-0.1924, -0.0271, 0.4931, 0.2706, 0.0344, -0.1554, 0.0787, 0.3236, 0.2603, 0.3232, -0.4127, 0.1029, 0.5399, 0.2753, -0.1976, -0.0467, -0.3307, 0.2633, -0.0856, -0.3759, -0.0225, 0.5341, -0.4335, 0.0650, 0.0979, -0.4008, -0.3093, 0.2552, 0.6242, 0.1511, -2.6161, 0.1821])" CHEMBL820 BUSULFAN CS(=O)(=O)OCCCCOS(C)(=O)=O "tensor([-4.6820e-01, 9.3295e-03, -6.0024e-02, 8.5289e-01, 1.0875e-02, 3.5027e-02, -5.8916e-01, 6.0338e-01, 3.2866e-01, 1.6629e-01, -3.7432e-01, -4.5109e-01, 1.0157e+00, 1.9741e-01, -4.9663e-01, -9.3669e-02, -5.6549e-01, 6.3860e-01, -5.9453e-02, -8.3342e-01, -4.9080e-01, 1.1973e+00, -4.8904e-01, 1.1189e-01, 1.2969e-01, -4.7777e-01, -3.9675e-01, 7.5659e-01, 1.5074e-01, -3.9792e-01, -5.4498e+00, 4.9333e-03])" CHEMBL821 GUANIDINE N=C(N)N "tensor([ 0.1373, -0.0702, 0.1977, 0.2104, 0.3023, -0.0899, -0.4734, 0.5328, 0.7655, -0.5658, -0.2887, -0.1758, -0.1495, 0.0066, -0.8166, 0.1681, -0.3201, 0.1565, -0.1700, -0.3625, -0.3466, 0.7427, -0.1818, -0.2181, -0.1461, 1.0568, 0.2582, -0.2792, -0.1385, -0.2365, -4.1598, 0.1520])" CHEMBL822 TERBINAFINE CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12 "tensor([-0.3772, 0.0083, 0.4247, 0.4027, 0.0649, 0.0283, -0.0746, 0.3472, 0.3250, 0.1588, -0.5546, 0.0072, 0.6833, 0.2127, -0.2912, -0.1733, -0.2844, 0.3871, -0.1566, -0.2948, -0.0679, 0.8850, -0.6166, 0.0365, -0.0073, -0.5644, -0.1948, 0.3871, 0.3690, 0.0909, -3.3808, 0.1190])" CHEMBL826 ENOXACIN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 "tensor([-1.3667e-01, -3.1069e-02, -7.4450e-02, 3.6736e-01, -1.4916e-03, -1.1235e-01, -2.8514e-01, 4.2001e-01, 5.0630e-02, 1.4234e-01, -4.3370e-01, 9.2697e-02, 7.0805e-01, 2.4963e-01, -4.2172e-01, 3.8562e-02, -1.4180e-01, 3.6071e-01, -1.3407e-01, -4.5904e-01, -3.3082e-02, 4.8504e-01, -8.6793e-02, 2.1561e-01, 1.6736e-01, -3.1818e-01, -2.5875e-01, 7.7791e-01, 1.9107e-01, -1.0776e-02, -3.4016e+00, 2.7669e-01])" CHEMBL827 DEXMETHYLPHENIDATE COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1 "tensor([-0.4018, 0.2084, 0.3418, 0.4625, 0.0442, -0.0641, -0.3676, 0.5847, 0.3702, 0.1688, -0.6813, -0.2571, 0.8979, 0.1827, -0.3159, -0.1092, -0.5675, 0.3314, -0.3490, -0.5357, -0.3624, 0.9339, -0.4326, 0.1206, 0.0976, -0.6652, -0.4100, 0.4391, 0.2699, -0.1058, -4.4308, 0.0701])" CHEMBL829 METHYLPROMAZINE CC(CN(C)C)CN1c2ccccc2Sc2ccccc21 "tensor([ 0.2886, 0.1797, 0.4335, 0.0827, 0.1045, -0.0900, -0.0919, 0.5295, 0.1423, 0.3269, -0.5714, 0.1220, 0.7762, 0.3114, -0.3396, -0.0482, -0.3218, 0.1975, 0.2131, -0.3661, -0.6910, 0.6996, -0.1177, 0.0995, -0.0481, -0.6033, -0.1169, 0.7834, 0.2943, -0.9636, -3.5548, 0.1314])" CHEMBL83 TAMOXIFEN CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 "tensor([-2.1858e-02, -1.7089e-01, -3.3280e-02, 1.7269e-02, -1.4960e-01, 6.5672e-02, -2.6320e-01, 3.2730e-01, 2.5724e-02, -3.5169e-02, -4.1101e-01, 6.3074e-02, 7.1419e-01, 3.0451e-01, -2.8949e-01, 3.5129e-02, -2.0059e-03, 1.4751e-01, 3.7475e-02, -1.4489e-01, -1.4534e-01, 5.3845e-01, -5.2545e-02, 6.6354e-02, 9.6112e-02, -5.3276e-01, -1.8829e-01, 5.0887e-01, 1.8888e-01, 7.3449e-02, -2.7667e+00, 2.0278e-01])" CHEMBL830 EFLORNITHINE NCCCC(N)(C(=O)O)C(F)F "tensor([-0.4618, 0.0563, -0.0416, 0.7475, 0.3217, 0.1187, -0.5106, 0.3068, 0.7135, -0.3173, -0.3657, 0.0102, 0.3653, -0.0069, -0.3421, -0.2039, -0.2379, 0.3209, 0.0038, -0.3250, -0.3726, 0.3336, -0.2040, -0.0584, -0.0053, -0.2659, -0.1261, 0.3161, 0.0399, 0.0832, -3.7308, 0.3850])" CHEMBL83063 RITODRINE CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1 "tensor([-0.2212, 0.0244, 0.8504, 0.3864, -0.0366, -0.1519, 0.0781, 0.3579, 0.2123, 0.1773, -0.4952, 0.0408, 0.8785, 0.2738, -0.2896, 0.0143, -0.4559, 0.3318, -0.2741, -0.4775, 0.0147, 0.9496, -0.2185, -0.1369, 0.1492, -0.7168, -0.2816, 0.4277, 0.4330, 0.3658, -3.5362, 0.2525])" CHEMBL831 LOXAPINE CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 "tensor([-0.0373, 0.0899, 0.1969, 0.1866, 0.1002, 0.0225, -0.2851, 0.3023, 0.0598, 0.1312, -0.5575, -0.0891, 0.6205, 0.1290, -0.1427, -0.0590, -0.2468, 0.3399, -0.0723, -0.3034, -0.6330, 0.8400, -0.3685, 0.0506, -0.1146, -0.5483, -0.1007, 0.5803, 0.2792, -0.3371, -3.2205, 0.1877])" CHEMBL832 SULFINPYRAZONE O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1 "tensor([ 0.3551, -0.0410, 0.3039, -0.4001, 0.1734, 0.0097, 0.3864, 0.1401, -0.1339, 0.1535, -0.2429, 0.1126, 0.0771, 0.1410, 0.0805, 0.0386, 0.0645, -0.1416, 0.2999, 0.1555, -0.3901, 0.0407, -0.1011, -0.0401, -0.2236, 0.1053, 0.3215, -0.0210, -0.0268, -0.9174, 0.0678, -0.0491])" CHEMBL833 TICLOPIDINE Clc1ccccc1CN1CCc2sccc2C1 "tensor([ 1.8622e-01, 3.0579e-01, 4.1623e-01, 4.1439e-02, -4.3371e-01, 6.6132e-02, 2.0702e-01, 9.6671e-03, -8.0998e-02, 3.8136e-01, -2.4126e-01, -2.6654e-02, 2.1739e-01, -1.5757e-01, 1.6939e-01, 1.5866e-01, -5.1348e-02, 2.2673e-02, 1.5847e-01, 2.2897e-01, 2.0879e-01, 1.1798e-01, 8.7363e-03, -2.2048e-01, 2.3914e-04, -7.9703e-02, -1.2540e-01, -5.5573e-01, 1.3068e-01, 3.5323e-01, -3.2746e-03, 3.6547e-02])" CHEMBL834 PAMIDRONIC ACID NCCC(O)(P(=O)(O)O)P(=O)(O)O "tensor([-0.7046, 0.1870, -0.1476, 0.6517, 0.2003, 0.1970, -0.2354, 0.2964, 0.5670, -0.3292, -0.0639, -0.1543, 0.4105, 0.2663, -0.3746, -0.2778, -0.0848, 0.1342, -0.0256, -0.3733, -0.2695, 0.3830, -0.1533, -0.0788, -0.0189, -0.1830, -0.1067, 0.5028, 0.2573, -0.1278, -3.3575, 0.2287])" CHEMBL836 TAMSULOSIN CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1 "tensor([ 0.0497, 0.0941, 0.5314, 0.2684, -0.0183, -0.1214, 0.0265, 0.3178, 0.1882, 0.3262, -0.3228, 0.0857, 0.6023, 0.2678, -0.3573, -0.0646, -0.1369, 0.1605, -0.0153, -0.3525, 0.0239, 0.4384, -0.0644, 0.0540, 0.0324, -0.4147, -0.1148, 0.5255, 0.1960, -0.1926, -2.7591, 0.1225])" CHEMBL83668 TOLNAFTATE Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1 "tensor([-0.2741, 0.0189, 1.0000, 0.0535, 0.0754, -0.1418, 0.1699, 0.2419, 0.2894, 0.2761, -0.6457, 0.0489, 0.8150, 0.3717, -0.3869, -0.1698, -0.4921, 0.2737, -0.1402, -0.2686, 0.0678, 0.9233, -0.4251, -0.1360, 0.0200, -0.6013, -0.2278, 0.4666, 0.4096, -0.1928, -3.3374, 0.2462])" CHEMBL838 BENAZEPRIL CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O "tensor([-0.0900, 0.2073, 0.6847, 0.4092, -0.1350, -0.1077, 0.1088, 0.2941, 0.2816, 0.3021, -0.3130, 0.0750, 0.5577, 0.2207, -0.1817, -0.0132, -0.1938, 0.0345, -0.1029, -0.2017, 0.1919, 0.4840, -0.1635, 0.0743, 0.0784, -0.4470, -0.3000, 0.2069, 0.2203, 0.2445, -2.4885, 0.0835])" CHEMBL839 CARTEOLOL CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2 "tensor([-0.0898, 0.1122, 0.1310, 0.3429, 0.0846, -0.0102, -0.1373, 0.4804, 0.1916, 0.2577, -0.4982, 0.0148, 0.7009, 0.2300, -0.4121, -0.2042, -0.3564, 0.2341, -0.0036, -0.4407, -0.5679, 0.6744, -0.0699, -0.0768, 0.0725, -0.4973, -0.2771, 0.7189, 0.1547, -0.5138, -3.5520, 0.0619])" CHEMBL84 TOPOTECAN CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1 "tensor([-0.1053, 0.1499, 0.2909, 0.3738, -0.0389, -0.0296, -0.0631, 0.2880, 0.1348, 0.2696, -0.2644, 0.0977, 0.5121, 0.2096, -0.2076, 0.0566, -0.2939, 0.1076, -0.0539, -0.3024, 0.0605, 0.5267, -0.0847, 0.0735, 0.0882, -0.2669, -0.1847, 0.4153, 0.2765, 0.1392, -2.4377, 0.2829])" CHEMBL841 LOPERAMIDE CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 "tensor([-1.1851e-01, -1.1450e-01, -4.1257e-02, 8.4802e-02, 5.3746e-02, 6.5932e-02, -2.6724e-01, 2.8621e-01, 8.1548e-02, -1.1688e-01, -4.0395e-01, -9.4940e-02, 5.5925e-01, 1.8250e-01, -1.7131e-01, -6.6079e-02, -1.5819e-01, 2.1757e-01, -4.3150e-02, -1.5816e-01, -2.5895e-01, 5.0860e-01, -2.1901e-01, 4.8076e-03, 6.3724e-02, -3.8324e-01, -1.3662e-01, 2.9093e-01, 8.0699e-02, 9.9442e-04, -2.1410e+00, 6.3502e-02])" CHEMBL842 CHLOROTHIAZIDE NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O "tensor([ 0.0961, 0.0122, 0.2160, 0.1905, 0.2947, -0.0788, 0.1155, 0.3008, 0.2719, -0.2424, -0.2967, 0.0119, 0.4466, 0.1302, -0.4176, -0.2098, -0.4664, 0.3750, -0.0219, -0.2468, -0.4060, 0.3853, 0.1295, -0.0444, -0.1916, -0.0582, 0.2271, 0.5225, 0.0128, -0.6440, -2.4918, 0.3437])" CHEMBL843 ROSIGLITAZONE MALEATE CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O "tensor([-0.0036, 0.0488, 0.1409, 0.0681, 0.0796, -0.0912, -0.0038, 0.3445, 0.0306, 0.1135, -0.4231, 0.0617, 0.4074, 0.2074, -0.2737, -0.1919, -0.4119, 0.2710, -0.0414, -0.2033, -0.4895, 0.5878, -0.2135, 0.0602, 0.0058, -0.2005, 0.0225, 0.4813, 0.0785, -0.5437, -2.1721, 0.0328])" CHEMBL844 BRIMONIDINE Brc1c(NC2=NCCN2)ccc2nccnc12 "tensor([ 0.0673, -0.2148, -0.2748, -0.3484, -0.2443, 0.0629, -0.1006, 0.0409, -0.2529, 0.4133, -0.1719, -0.0759, 0.2199, 0.0478, 0.0569, 0.0648, 0.0132, 0.0820, 0.0600, 0.2517, 0.0861, 0.0222, 0.0223, -0.2591, 0.1072, 0.1195, -0.0518, -0.1467, 0.1608, 0.0660, -0.0229, 0.0734])" CHEMBL846 CALCITRIOL C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O "tensor([-0.1033, 0.0481, 0.0518, 0.3731, 0.0534, -0.0085, -0.1710, 0.1345, 0.2620, -0.0131, -0.2984, -0.0703, 0.2106, 0.0445, -0.1343, 0.0600, -0.1760, 0.2202, -0.0471, -0.2301, -0.2673, 0.1841, -0.0208, 0.0022, 0.0218, -0.2618, -0.3192, 0.2389, 0.0911, -0.0704, -1.3593, 0.2733])" CHEMBL847 OXAMNIQUINE CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1 "tensor([-0.2086, 0.2092, 0.5162, 0.5843, -0.0464, -0.1854, -0.0687, 0.4719, 0.3048, 0.2516, -0.4211, 0.0483, 0.7998, 0.1724, -0.3548, -0.1106, -0.4588, 0.3254, -0.3755, -0.6136, 0.0099, 0.7924, -0.1555, -0.0889, 0.1939, -0.7033, -0.3661, 0.4934, 0.3624, 0.1107, -3.7284, 0.2076])" CHEMBL848 LENALIDOMIDE Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O "tensor([-0.2921, 0.1748, -0.0061, 0.2710, 0.2534, 0.1342, -0.2144, 0.1288, 0.3986, -0.2458, -0.2083, 0.0523, 0.2308, 0.0268, -0.2734, -0.2174, -0.1397, 0.2112, 0.0940, -0.1586, -0.2644, 0.4010, -0.1169, 0.0026, 0.0809, -0.1666, -0.0479, 0.2046, -0.0835, -0.1653, -2.2834, 0.2145])" CHEMBL849 TRICLOSAN Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl "tensor([ 0.1707, -0.0924, 0.5048, -0.2920, 0.3684, -0.0029, 0.3300, 0.1761, -0.1492, -0.1149, -0.4326, 0.1024, 0.1478, -0.0485, -0.1565, -0.1072, -0.0084, -0.0262, -0.0579, -0.0222, -0.4263, 0.1448, 0.1092, -0.2664, -0.2828, 0.1360, 0.6352, 0.2037, 0.0067, -0.7224, -0.7848, 0.2950])" CHEMBL85 RISPERIDONE Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2 "tensor([-0.1530, 0.0979, 0.1292, 0.2905, 0.0375, -0.0479, -0.1832, 0.2680, 0.1449, 0.1666, -0.3706, -0.0649, 0.4773, 0.1342, -0.1986, 0.0224, -0.3708, 0.2023, -0.1688, -0.3867, -0.2791, 0.5264, -0.1921, 0.0310, 0.1388, -0.3223, -0.3236, 0.4171, 0.1330, 0.0891, -2.4258, 0.1274])" CHEMBL850 SPARFLOXACIN C[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H](C)N1 "tensor([ 0.0227, 0.2449, -0.0735, 0.4500, 0.1795, -0.1669, -0.2229, 0.4986, 0.0896, 0.1458, -0.4666, -0.0334, 0.5237, 0.1273, -0.2595, 0.1068, -0.3578, 0.3906, 0.1110, -0.4436, -0.1681, 0.4932, -0.1627, 0.0913, -0.0041, -0.2525, -0.1993, 0.4749, 0.1432, -0.4523, -2.5516, 0.2748])" CHEMBL852 MELPHALAN N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O "tensor([-0.3862, -0.0318, 0.4763, 0.5212, 0.1783, 0.0186, 0.1610, 0.1447, 0.4615, -0.0867, 0.0665, -0.0365, 0.3323, 0.1165, -0.3080, -0.3028, -0.1715, 0.2255, -0.1122, -0.3593, 0.0729, 0.3661, -0.2080, -0.1445, -0.0275, -0.2726, -0.0249, 0.0596, 0.2462, 0.4157, -2.2627, 0.2682])" CHEMBL853 ZALCITABINE Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1 "tensor([-8.7488e-02, 3.7556e-01, -5.1829e-02, 3.9937e-01, 2.1791e-01, -5.4645e-02, -4.9606e-01, 3.9686e-01, 5.4238e-01, -3.4890e-01, -7.1716e-04, 1.9143e-02, 1.8286e-01, 1.6331e-02, -4.2376e-01, -1.9516e-02, -4.0660e-01, 2.7435e-01, -1.2689e-01, -3.9780e-01, -1.5728e-01, 5.4579e-01, -1.7308e-01, -4.5719e-02, 1.9678e-01, -4.3797e-02, -1.0960e-01, 2.2922e-01, 6.8936e-02, -1.2378e-01, -2.9057e+00, 3.8086e-01])" CHEMBL855 TRIPROLIDINE Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1 "tensor([-0.3175, -0.0462, 0.7638, 0.4437, 0.0865, -0.1546, -0.0194, 0.3521, 0.1984, 0.2465, -0.4964, 0.0672, 0.8611, 0.1370, -0.3870, -0.0353, -0.5258, 0.3631, -0.0813, -0.4051, 0.1268, 0.9118, -0.4373, -0.0322, 0.1944, -0.6967, -0.5446, 0.1771, 0.3308, 0.2575, -3.5429, 0.2186])" CHEMBL856 PRIMIDONE CCC1(c2ccccc2)C(=O)NCNC1=O "tensor([-0.1356, 0.0435, 0.0430, 0.3807, -0.2586, -0.1240, -0.4421, 0.6095, 0.1864, 0.0990, -0.6747, 0.0901, 1.0586, 0.4898, -0.4921, 0.0445, -0.0998, 0.2525, -0.0684, -0.3935, -0.2408, 0.7967, -0.0144, 0.2411, 0.0254, -0.6064, -0.4071, 0.9882, 0.3292, -0.0417, -4.9666, 0.2466])" CHEMBL857 BIOTIN O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 "tensor([ 0.0065, 0.2623, -0.2172, 0.1068, -0.2513, -0.1169, -0.0191, 0.0860, 0.0799, 0.1977, 0.2217, -0.1559, -0.1251, -0.0710, -0.0419, 0.3620, -0.1998, -0.0180, 0.0393, -0.1519, -0.0668, 0.0540, -0.2190, 0.0428, -0.0319, 0.5256, 0.2090, -0.0698, -0.2294, -0.0181, 0.0045, 0.1435])" CHEMBL859 OXYPURINOL O=c1[nH]c(=O)c2c[nH]nc2[nH]1 "tensor([ 0.5610, 0.0534, 0.0285, -0.5106, 0.1474, 0.1026, 0.5536, 0.0863, -0.1967, 0.3001, -0.4675, 0.0519, -0.0838, -0.0707, 0.1889, 0.2282, -0.1033, 0.0594, 0.2962, 0.1886, -0.5941, 0.1254, 0.0102, 0.0396, -0.5083, 0.5056, 0.1040, -0.1763, 0.0497, -0.4180, -0.1229, 0.1457])" CHEMBL86 METOCLOPRAMIDE CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC "tensor([-0.1298, 0.0439, -0.0399, 0.3710, -0.1039, -0.0134, -0.4218, 0.4087, 0.0713, 0.1687, -0.3185, -0.0146, 0.7852, 0.2447, -0.4532, 0.1188, -0.3248, 0.3187, -0.1083, -0.4089, -0.0533, 0.7703, 0.0182, 0.1231, 0.2664, -0.4584, -0.2550, 0.8415, 0.1849, -0.0754, -3.9276, 0.2789])" CHEMBL861 MEPHENYTOIN CCC1(c2ccccc2)NC(=O)N(C)C1=O "tensor([-0.1639, 0.0802, 0.0347, 0.2750, -0.3526, -0.0723, -0.4467, 0.6236, 0.2148, 0.1159, -0.6812, 0.0507, 1.0084, 0.5193, -0.5331, 0.0486, -0.2581, 0.1783, -0.1159, -0.2313, -0.2366, 0.9158, 0.0068, 0.1865, 0.1195, -0.5859, -0.3960, 1.0100, 0.3730, -0.0927, -4.9453, 0.2367])" CHEMBL862 GUANFACINE N=C(N)NC(=O)Cc1c(Cl)cccc1Cl "tensor([ 0.0685, 0.1800, 0.6329, 0.2089, 0.1388, -0.1119, 0.2359, 0.1751, 0.3864, -0.0960, -0.2321, -0.0438, 0.0516, 0.0426, -0.1789, 0.0682, -0.3146, -0.0558, -0.0919, 0.1157, 0.3243, 0.4201, -0.0725, -0.0835, -0.0558, 0.1835, -0.0182, -0.4099, 0.0839, 0.2771, -0.9614, 0.0081])" CHEMBL863 CYSTEINE N[C@@H](CS)C(=O)O "tensor([-0.6794, 0.2148, -0.0911, 0.9075, 0.5463, 0.0141, -0.6519, 0.5888, 1.0221, -0.7257, -0.0336, -0.0641, 0.8295, 0.1145, -0.9168, -0.5540, -0.2490, 0.5742, -0.0973, -0.7942, -0.4045, 1.0477, -0.2287, -0.0333, -0.1017, -0.2543, -0.0207, 0.4516, 0.4507, 0.1228, -6.4623, 0.5951])" CHEMBL86304 MOCLOBEMIDE O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 "tensor([-0.0736, -0.0971, -0.1369, -0.0345, 0.0926, 0.0518, 0.0574, -0.0489, -0.2167, 0.0302, 0.2430, -0.1236, 0.0295, 0.0373, -0.0356, 0.1267, 0.0734, 0.0414, 0.0983, -0.1884, -0.0754, 0.1810, -0.0082, -0.0501, 0.1719, 0.3567, 0.0804, -0.1201, -0.1835, 0.0828, -0.0122, -0.0534])" CHEMBL864 CARBINOXAMINE CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1 "tensor([-2.9590e-01, 7.1731e-02, 4.7873e-01, 3.7152e-01, 5.6586e-02, -3.5744e-03, -9.9606e-02, 3.5661e-01, 2.2451e-01, 4.0406e-02, -4.6014e-01, -1.1441e-01, 8.6306e-01, 2.7162e-01, -2.5305e-01, -1.6273e-01, -4.0356e-01, 3.7199e-01, -1.1832e-01, -4.7830e-01, -1.9275e-01, 9.9131e-01, -4.5007e-01, 5.8813e-02, 2.3327e-02, -6.3882e-01, -2.8346e-01, 3.0901e-01, 2.7009e-01, 1.4891e-01, -3.7527e+00, 1.3502e-01])" CHEMBL865 VALDECOXIB Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1 "tensor([-0.1125, 0.0129, 0.6499, 0.3161, 0.0571, -0.1484, 0.0203, 0.2047, 0.4063, 0.2903, -0.5951, -0.0390, 0.7901, 0.3284, -0.1997, -0.0239, -0.3781, 0.4056, -0.1335, -0.2567, 0.1877, 0.9744, -0.4680, -0.1455, -0.0061, -0.7019, -0.4082, 0.3414, 0.4198, 0.2835, -3.3584, 0.2453])" CHEMBL866 MYCOPHENOLIC ACID COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 "tensor([-0.0874, 0.1084, -0.2121, 0.5417, 0.2199, 0.0249, -0.0281, 0.5863, 0.2765, 0.1455, -0.6658, -0.0768, 0.6544, 0.2262, -0.2547, -0.1992, -0.4685, 0.4292, -0.0032, -0.2317, -0.2520, 0.7505, -0.1597, 0.0404, -0.0302, -0.4388, -0.1388, 0.5750, 0.1484, -0.5324, -3.1711, 0.0656])" CHEMBL867 IOPANOIC ACID CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O "tensor([-0.1279, 0.0367, 0.4010, 0.5159, -0.0884, -0.0943, 0.1159, 0.4978, 0.2997, 0.4373, -0.7076, 0.2402, 0.8599, 0.4689, -0.5046, -0.0440, -0.4326, 0.4043, -0.1261, -0.3940, 0.2660, 1.1093, -0.0929, 0.0705, 0.1848, -0.7451, -0.2870, 0.7097, 0.3962, 0.3135, -4.6445, 0.3179])" CHEMBL86715 PROCYCLIDINE OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1 "tensor([ 1.2601e-01, -1.3698e-01, -8.0093e-02, 4.7067e-02, 1.3545e-01, 2.2938e-02, -1.1919e-01, 1.0903e-01, 1.4595e-01, -5.2959e-02, 4.4462e-02, -7.7058e-02, -6.0595e-03, -1.5692e-01, -9.0568e-02, 1.4298e-01, -9.0649e-02, 1.6896e-02, -1.0732e-01, -1.5559e-01, -1.2363e-01, 4.5290e-02, -5.6703e-02, -5.9067e-03, 1.4743e-02, 9.6596e-02, -1.2207e-01, -1.9010e-01, -2.2294e-01, -2.2250e-04, -6.9825e-01, 1.8368e-02])" CHEMBL86882 ETILEFRINE CCNCC(O)c1cccc(O)c1 "tensor([-0.2326, 0.1550, 0.3799, 0.4097, -0.3584, -0.1918, -0.2159, 0.6027, 0.2315, 0.2238, -0.6236, 0.3177, 1.2853, 0.4424, -0.6464, -0.0384, -0.3855, 0.3779, -0.3647, -0.5794, -0.1248, 1.2660, -0.0426, 0.1741, 0.1030, -0.8866, -0.4659, 1.0538, 0.3959, 0.1444, -6.1366, 0.3863])" CHEMBL869 NITROFURAZONE NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1 "tensor([-0.3464, 0.0855, 0.4135, 0.3257, 0.2203, -0.1094, -0.2260, 0.2102, 0.6137, -0.3069, -0.2451, -0.0522, 0.3983, 0.2117, -0.6443, -0.3153, -0.3931, 0.2153, -0.1200, -0.3186, -0.0952, 0.4598, -0.1783, -0.0436, 0.0652, -0.1305, 0.0754, 0.1800, 0.2164, 0.2552, -3.1417, 0.2738])" CHEMBL870 ALENDRONIC ACID NCCCC(O)(P(=O)(O)O)P(=O)(O)O "tensor([-0.6621, 0.1299, -0.1502, 0.6220, 0.1707, 0.1972, -0.2058, 0.2673, 0.5341, -0.2918, -0.0472, -0.1789, 0.3632, 0.2174, -0.3557, -0.2263, -0.0874, 0.1278, -0.0325, -0.3904, -0.2513, 0.3244, -0.1358, -0.0571, -0.0191, -0.1857, -0.1431, 0.4529, 0.2188, -0.1300, -3.1145, 0.2142])" CHEMBL871 ETIDRONIC ACID CC(O)(P(=O)(O)O)P(=O)(O)O "tensor([-0.6780, 0.2443, 0.0585, 0.9324, -0.0173, -0.0951, -0.6446, 0.8662, 0.3433, 0.4198, -0.7427, -0.3334, 1.4396, 0.6092, -0.7190, -0.2486, -0.6548, 0.4025, -0.2467, -0.8020, -0.5003, 1.2713, -0.4109, 0.0137, 0.1846, -0.6429, -0.6212, 1.4988, 0.6631, -0.5531, -6.8623, 0.2245])" CHEMBL87493 FENFLURAMINE CCNC(C)Cc1cccc(C(F)(F)F)c1 "tensor([-0.3475, 0.1472, 0.7917, 0.5763, -0.1229, -0.1967, -0.1350, 0.5485, 0.1270, 0.2755, -0.5996, 0.2065, 1.0001, 0.2235, -0.5506, 0.1286, -0.2905, 0.3078, -0.2131, -0.4956, 0.1131, 1.0211, -0.1199, 0.2806, 0.1780, -0.7103, -0.5660, 0.5820, 0.3299, 0.1660, -4.9686, 0.2337])" CHEMBL877 TRANEXAMIC ACID NC[C@H]1CC[C@H](C(=O)O)CC1 "tensor([-8.0803e-01, 3.7364e-01, -2.7042e-01, 6.4171e-01, 2.4858e-01, 7.3233e-02, -2.0951e-01, 5.5938e-01, 5.3678e-01, -3.4718e-01, -1.9691e-01, 2.2602e-01, 1.9891e-01, -1.1240e-01, -6.5670e-01, -3.6689e-01, -1.9952e-01, 3.5571e-01, -1.3003e-01, -6.5757e-01, -5.6989e-01, 7.2973e-01, -1.3932e-01, 2.7762e-02, 1.0800e-01, -3.9833e-01, 2.0182e-03, 1.6787e-01, 3.2018e-01, 1.8730e-01, -4.0464e+00, 2.7466e-01])" CHEMBL87708 LOFEPRAMINE CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1 "tensor([-1.5146e-01, -1.2478e-02, 4.2567e-01, 2.2379e-01, 2.8667e-02, 6.5571e-02, 9.7508e-02, 3.2781e-01, 1.2880e-01, 6.4330e-02, -3.6859e-01, -5.4065e-02, 5.7356e-01, 1.4404e-01, -1.9448e-01, -1.7041e-01, -2.4868e-01, 1.8809e-01, -4.5979e-02, -2.2877e-01, -2.0802e-01, 6.0274e-01, -2.7527e-01, 1.0066e-03, -4.6993e-02, -5.3302e-01, -1.7724e-01, 2.1700e-01, 1.9419e-01, -1.7988e-01, -2.4445e+00, 8.6552e-02])" CHEMBL878 METOLAZONE Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C "tensor([-0.2285, 0.1552, 0.6571, 0.3428, 0.0387, -0.1931, -0.0421, 0.2317, 0.3966, 0.2329, -0.5827, -0.1218, 0.6924, 0.4509, -0.4152, -0.1489, -0.3993, 0.2821, -0.1896, -0.4204, 0.2096, 0.6553, -0.3606, -0.0917, 0.1716, -0.4551, -0.2664, 0.3509, 0.4215, 0.2442, -3.0694, 0.1879])" CHEMBL87992 ESLICARBAZEPINE ACETATE CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21 "tensor([-0.1422, 0.1778, 0.7126, 0.2500, -0.0045, -0.0311, -0.0234, 0.4765, 0.3895, 0.3213, -0.6136, -0.0535, 0.7300, 0.3666, -0.3311, -0.1714, -0.3681, 0.0979, -0.0969, -0.2439, -0.1581, 0.6388, -0.3951, -0.0207, 0.0053, -0.5500, -0.2476, 0.4915, 0.4603, -0.3427, -3.3730, 0.1492])" CHEMBL88 CYCLOPHOSPHAMIDE O=P1(N(CCCl)CCCl)NCCCO1 "tensor([-0.2313, -0.1044, -0.2272, 0.2084, -0.1322, 0.0404, 0.1904, -0.0072, 0.0507, 0.2244, 0.3556, -0.2806, 0.0260, -0.0178, 0.0143, 0.0401, 0.1441, 0.0292, -0.0917, -0.2083, -0.0410, -0.1484, 0.0432, -0.1150, -0.0923, 0.5424, -0.0748, -0.1215, -0.1288, -0.0245, -0.0563, -0.0582])" CHEMBL880 FAMCICLOVIR CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O "tensor([-0.0431, 0.2233, 0.0500, 0.2379, 0.1025, -0.0375, -0.1552, 0.4342, 0.1624, 0.2744, -0.4006, -0.0036, 0.5483, 0.2592, -0.2700, -0.0648, -0.4910, 0.2714, -0.0666, -0.5308, -0.5653, 0.5389, -0.2559, 0.1282, 0.1603, -0.3088, -0.4158, 0.6552, 0.2172, -0.4135, -3.2443, 0.1623])" CHEMBL88055 RIMITEROL Oc1ccc(C(O)C2CCCCN2)cc1O "tensor([ 0.1199, -0.0440, 0.2253, -0.0033, 0.2417, -0.0334, 0.0796, 0.1755, 0.0099, -0.0180, -0.1437, 0.0805, -0.0018, -0.2237, -0.1651, -0.0070, -0.0540, 0.0139, -0.2151, -0.1775, -0.3209, 0.0611, 0.0702, -0.1774, -0.1084, 0.1376, 0.2162, -0.0146, -0.0804, -0.3843, -0.8914, 0.1569])" CHEMBL885 EMTRICITABINE Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F "tensor([-0.1898, 0.1041, -0.0173, 0.4690, 0.3260, 0.0248, -0.4405, 0.3711, 0.3912, -0.2068, 0.0571, -0.0512, 0.2261, 0.0741, -0.4389, -0.0384, -0.1791, 0.2597, 0.1075, -0.4354, -0.1489, 0.4923, -0.0893, -0.0844, 0.2377, -0.0597, -0.0367, 0.3389, 0.1854, -0.1146, -2.6985, 0.1536])" CHEMBL887 RASAGILINE C#CCN[C@@H]1CCc2ccccc21 "tensor([ 0.0158, 0.1288, 0.7933, 0.3402, 0.0987, -0.0782, 0.3167, 0.0259, 0.2950, -0.0670, -0.1909, 0.1698, 0.4241, 0.1561, -0.0315, 0.0303, -0.1901, 0.2475, 0.0056, -0.0417, 0.3308, 0.3578, -0.1531, -0.0553, -0.0161, -0.4000, -0.3149, -0.1573, 0.4442, 0.1927, -1.2912, 0.1226])" CHEMBL888 GEMCITABINE Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 "tensor([-0.2455, 0.0740, 0.0457, 0.1727, 0.3291, 0.0319, -0.4507, 0.4292, 0.3639, -0.0980, 0.0911, 0.0367, 0.1854, 0.0149, -0.3120, -0.0681, -0.2313, 0.1925, -0.1606, -0.2122, -0.2728, 0.3359, -0.2125, -0.0417, 0.3042, -0.1702, 0.0285, 0.2239, 0.1733, -0.0231, -2.4123, 0.1970])" CHEMBL891 CLOXACILLIN Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 "tensor([-0.1982, 0.0186, 0.4759, 0.2868, 0.0286, -0.1447, 0.0528, 0.3083, 0.2541, 0.3078, -0.4351, 0.0901, 0.5173, 0.2495, -0.2034, -0.0586, -0.3102, 0.2235, -0.1027, -0.3461, -0.0169, 0.5035, -0.3982, 0.0664, 0.0958, -0.3832, -0.2863, 0.2464, 0.6335, 0.1417, -2.5160, 0.1954])" CHEMBL893 DICLOXACILLIN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 "tensor([-0.1918, 0.0210, 0.4046, 0.3056, 0.0696, -0.1327, 0.0744, 0.3195, 0.2382, 0.2977, -0.4289, 0.0660, 0.5012, 0.2448, -0.1802, -0.0467, -0.3235, 0.2377, -0.0834, -0.3418, 0.0309, 0.5095, -0.3454, 0.0629, 0.1032, -0.3736, -0.2836, 0.2259, 0.5995, 0.1370, -2.4239, 0.1989])" CHEMBL894 BUPROPION CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 "tensor([-3.1413e-01, -3.0910e-02, -2.3716e-03, 2.4668e-01, -1.5833e-01, -9.5564e-02, -4.8489e-01, 6.1399e-01, 2.8194e-01, -1.7099e-02, -7.5197e-01, -5.0671e-02, 1.0517e+00, 3.5253e-01, -6.3796e-01, 8.0160e-03, -5.2009e-01, 3.7977e-01, -2.4024e-01, -4.1126e-01, -3.3088e-01, 1.0737e+00, -2.0827e-01, 6.3701e-02, 2.6581e-01, -5.7468e-01, -4.1740e-01, 9.2217e-01, 4.4566e-01, -1.0380e-01, -4.7093e+00, 2.5457e-01])" CHEMBL895 NALBUPHINE Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314 "tensor([-0.1595, -0.0565, -0.0958, 0.2482, 0.1715, -0.0205, -0.1449, 0.1115, 0.1150, 0.1187, 0.0564, 0.0292, -0.1653, 0.0704, -0.4312, 0.0144, -0.1600, -0.0051, 0.0631, -0.2582, 0.1372, -0.1432, -0.1939, -0.0650, 0.0584, 0.1672, 0.1144, -0.1116, -0.1341, -0.0795, -0.4572, -0.0310])" CHEMBL89598 VIGABATRIN C=CC(N)CCC(=O)O "tensor([-0.4532, 0.0530, 0.1513, 0.7056, -0.1131, 0.0691, -0.3358, 0.6385, 0.6097, -0.0725, -0.6908, 0.2444, 0.8647, 0.4555, -0.5546, -0.3287, -0.5097, 0.6749, -0.1983, -0.6271, -0.8943, 0.8978, -0.1855, -0.0254, 0.5037, -1.1784, -0.8898, 0.9419, 0.5232, -0.3006, -5.0761, 0.0774])" CHEMBL896 HYDROXYZINE OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 "tensor([ 0.0426, -0.0063, 0.2540, 0.2196, 0.1106, 0.0205, 0.2312, -0.0493, 0.0447, -0.0545, 0.2134, -0.0147, 0.1137, 0.0134, 0.0074, 0.0369, 0.0304, 0.0636, 0.1159, -0.2798, 0.0384, 0.2094, -0.1614, 0.0062, -0.0212, -0.0010, -0.0092, -0.2221, -0.1371, 0.2728, -0.5134, 0.0484])" CHEMBL897 PROBENECID CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1 "tensor([-8.6890e-02, -8.9975e-02, 2.8204e-01, 4.4144e-01, -1.1084e-01, -1.2812e-01, -1.6199e-01, 5.4634e-01, -1.1266e-01, 2.5905e-01, -4.6872e-01, 6.4204e-02, 9.3061e-01, 1.4229e-01, -5.0275e-01, 1.4571e-01, -3.8175e-01, 3.1464e-01, 8.7816e-02, -3.2605e-01, -3.6160e-01, 8.0632e-01, 3.6787e-02, 1.7359e-01, 1.0925e-03, -4.4650e-01, -1.2327e-01, 9.0850e-01, 1.2335e-01, -6.6847e-01, -4.1075e+00, 2.2806e-01])" CHEMBL898 DIFLUNISAL O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O "tensor([-0.1131, -0.1518, -0.0061, -0.4118, 0.0951, 0.1776, -0.0462, -0.1109, -0.1279, -0.0974, -0.2236, -0.0978, 0.0766, 0.0930, 0.0737, 0.0616, 0.1313, -0.0745, -0.1900, 0.1614, 0.0651, 0.2999, 0.0467, -0.3204, 0.1160, 0.2178, 0.3218, -0.0360, 0.0198, 0.1019, 0.0184, 0.1839])" CHEMBL9 NORFLOXACIN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 "tensor([-1.7234e-01, -4.9918e-02, -7.3356e-02, 3.2710e-01, 1.8960e-02, -1.0048e-01, -2.8156e-01, 4.3084e-01, 5.8159e-02, 1.2502e-01, -4.3361e-01, 1.1291e-01, 7.1005e-01, 2.7050e-01, -3.9676e-01, 3.7310e-02, -1.3997e-01, 3.6649e-01, -1.2540e-01, -4.9647e-01, -1.5988e-03, 4.9797e-01, -7.8774e-02, 2.1143e-01, 1.5713e-01, -3.2976e-01, -2.4472e-01, 7.8094e-01, 1.5521e-01, -1.3701e-02, -3.4020e+00, 2.8331e-01])" CHEMBL90 HISTAMINE NCCc1c[nH]cn1 "tensor([-0.5926, 0.3985, 1.1067, 0.9678, 0.5179, 0.1014, 0.2678, 0.3705, 1.0360, -0.3171, -0.3273, 0.1067, 0.6766, 0.0138, -0.4164, -0.1784, -0.8287, 0.4327, -0.0289, -0.5791, -0.0097, 1.1471, -0.4876, -0.0075, -0.1921, -0.7686, -0.5178, -0.3874, 0.4949, 0.9473, -5.6752, 0.5808])" CHEMBL900 ORPHENADRINE Cc1ccccc1C(OCCN(C)C)c1ccccc1 "tensor([-0.2114, 0.2756, 0.9894, 0.6112, -0.1168, -0.1743, 0.1025, 0.3116, 0.4202, 0.2903, -0.4240, 0.0718, 0.8875, 0.2054, -0.3388, -0.0771, -0.5627, 0.2882, -0.0519, -0.3073, 0.2209, 1.0391, -0.4977, -0.0380, 0.1140, -0.7734, -0.5894, 0.0891, 0.5095, 0.2921, -3.7104, 0.2083])" CHEMBL902 FAMOTIDINE NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1 "tensor([-0.1229, 0.1485, 0.0093, 0.3305, 0.1136, 0.1149, -0.0225, 0.3265, 0.2629, -0.1818, -0.1022, -0.0360, 0.3034, 0.0474, -0.2745, -0.1344, -0.3380, 0.1755, 0.1444, -0.1287, -0.3999, 0.3278, -0.0587, 0.0172, -0.0670, -0.0433, -0.0539, 0.2374, -0.0069, -0.4227, -2.1217, 0.1664])" CHEMBL904 DEXMETHYLPHENIDATE HYDROCHLORIDE COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1.Cl "tensor([-0.3772, 0.2130, 0.3180, 0.4294, 0.0573, -0.0574, -0.3574, 0.5547, 0.3581, 0.1632, -0.6322, -0.2296, 0.8278, 0.1572, -0.3026, -0.0990, -0.5333, 0.3272, -0.3309, -0.5342, -0.3525, 0.8622, -0.4002, 0.1285, 0.1201, -0.6198, -0.4121, 0.4111, 0.2435, -0.0983, -4.1808, 0.0587])" CHEMBL905 RIZATRIPTAN CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12 "tensor([-0.2982, 0.1857, 0.5304, 0.4696, 0.0889, -0.0556, -0.0856, 0.3930, 0.2366, 0.0945, -0.4138, -0.0096, 0.7331, 0.0598, -0.2715, -0.1676, -0.5360, 0.5101, -0.2601, -0.5405, -0.1663, 0.9850, -0.3650, 0.0533, 0.0575, -0.5563, -0.4030, 0.3431, 0.2125, 0.1365, -3.7380, 0.1562])" CHEMBL90555 VINCRISTINE CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 "tensor([-0.0736, 0.1351, 0.0938, 0.1537, -0.0301, -0.0376, -0.0014, 0.2099, 0.0035, 0.1642, -0.0529, 0.0991, 0.2866, -0.0291, -0.1238, 0.0422, -0.2253, -0.0479, -0.1346, -0.1696, -0.1027, 0.2436, -0.0167, 0.1353, 0.1087, -0.1814, -0.1679, 0.1615, 0.1444, 0.0560, -1.1826, 0.0582])" CHEMBL90593 PRASTERONE C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O "tensor([-0.2200, 0.0489, -0.0167, 0.5697, -0.0362, -0.1903, -0.2732, 0.3756, 0.2012, -0.0452, -0.4499, -0.1646, 0.5297, 0.2689, -0.6470, -0.0653, -0.3850, 0.4846, -0.0856, -0.5459, -0.1893, 0.9691, -0.1281, -0.1339, -0.1458, -0.3820, -0.1886, 0.5297, 0.3221, -0.1647, -3.4033, 0.3699])" CHEMBL908 CHLORPROTHIXENE CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21 "tensor([-0.1315, -0.0534, 0.1523, 0.1269, 0.0899, 0.0042, -0.0850, 0.5175, 0.1294, 0.0569, -0.6296, -0.0317, 0.7450, 0.2855, -0.4209, -0.2601, -0.3288, 0.3593, -0.1218, -0.3647, -0.5586, 0.7750, -0.3210, -0.0337, -0.0802, -0.5614, 0.0873, 0.6579, 0.3821, -0.5150, -3.5335, 0.1688])" CHEMBL91 MICONAZOLE Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 "tensor([-0.0497, 0.1091, 0.0721, -0.2114, -0.0267, 0.0110, 0.0244, -0.0189, -0.2530, 0.1197, -0.1749, 0.0522, 0.1996, -0.0212, 0.0674, -0.0179, 0.0551, 0.1007, 0.0118, -0.0660, 0.1119, 0.0945, 0.1695, -0.1689, 0.2286, 0.0470, -0.0142, -0.2718, -0.1145, 0.1774, 0.0470, 0.0765])" CHEMBL911 ZOLPIDEM Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1 "tensor([-0.3650, 0.0292, 0.8923, 0.2975, 0.1394, -0.0892, 0.1954, 0.3243, 0.1187, 0.2581, -0.6720, 0.0851, 0.8083, 0.2072, -0.2742, -0.0934, -0.5826, 0.3065, -0.1187, -0.2413, 0.0112, 0.8294, -0.3361, -0.1603, 0.1196, -0.5365, -0.2744, 0.4495, 0.3625, -0.0961, -3.1484, 0.2894])" CHEMBL914 FEXOFENADINE CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 "tensor([-0.0930, -0.1337, -0.0971, 0.0676, 0.0023, 0.0460, -0.1936, 0.3068, 0.0548, -0.0159, -0.3428, 0.0285, 0.4752, 0.1450, -0.2539, -0.0400, -0.1161, 0.1649, -0.0334, -0.2187, -0.2504, 0.4100, -0.1854, -0.0088, 0.1309, -0.4009, -0.2001, 0.2688, 0.1683, 0.0246, -1.9600, 0.0961])" CHEMBL915 NEDOCROMIL SODIUM CCCc1c2oc(C(=O)[O-])cc(=O)c2cc2c(=O)cc(C(=O)[O-])n(CC)c12.[Na+].[Na+] "tensor([-0.2153, -0.0300, -0.0330, 0.4723, 0.0364, -0.1012, -0.3374, 0.4037, 0.1048, 0.1904, -0.7128, 0.1474, 0.5171, 0.2078, -0.2684, 0.0549, -0.1323, 0.2190, -0.0346, -0.2190, 0.0250, 0.2981, -0.3165, 0.2670, 0.0741, -0.1292, -0.0658, 0.6918, 0.1564, -0.0895, -2.6212, 0.2299])" CHEMBL916 TIROFIBAN CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O "tensor([-0.0645, -0.0567, 0.3094, 0.4083, -0.1021, -0.0403, 0.0264, 0.2366, 0.0946, 0.2273, -0.0790, 0.0638, 0.4681, 0.1225, -0.2503, 0.1257, -0.1334, 0.1982, -0.0587, -0.5720, 0.0045, 0.4866, -0.0612, 0.0774, 0.1862, -0.4283, -0.3471, 0.3678, 0.1396, 0.0993, -2.5903, 0.1230])" CHEMBL917 FLOXURIDINE O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F "tensor([-0.0047, 0.1338, -0.0604, -0.0804, 0.0373, -0.1234, 0.0136, 0.1840, -0.1190, 0.0141, 0.0431, -0.1278, -0.1979, 0.0813, -0.2310, 0.0730, 0.1414, -0.0295, 0.0576, -0.0843, -0.0714, 0.2154, 0.0523, -0.0405, 0.0702, 0.5408, 0.0541, -0.1361, -0.0136, -0.0023, 0.0137, -0.1735])" CHEMBL918 PHENACEMIDE NC(=O)NC(=O)Cc1ccccc1 "tensor([-0.2891, 0.2738, 0.8097, 0.4547, 0.2000, -0.0777, 0.0241, 0.2841, 0.8204, -0.3106, -0.1913, -0.0066, 0.4665, 0.1988, -0.4563, -0.1026, -0.6275, 0.2062, -0.1639, 0.0035, 0.1111, 0.8663, -0.2985, -0.0341, -0.0109, -0.2568, -0.1398, -0.0785, 0.2372, 0.3500, -3.3889, 0.1807])" CHEMBL919 FOSPHENYTOIN SODIUM O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)([O-])[O-].[Na+].[Na+] "tensor([ 0.0282, -0.1009, -0.0970, -0.2762, -0.0531, 0.0282, -0.0785, 0.0464, 0.0093, -0.1487, -0.0484, -0.1099, 0.1263, 0.1252, -0.0712, 0.0663, 0.1119, -0.0920, 0.0922, 0.1233, 0.0557, 0.0950, -0.1227, -0.0054, 0.0514, 0.2538, 0.0544, -0.1856, 0.0039, -0.0464, 0.0637, -0.0650])" CHEMBL92 DOCETAXEL CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C "tensor([-0.1452, 0.0883, 0.0981, 0.0262, 0.0664, -0.0882, -0.1327, 0.0187, 0.1311, 0.0710, -0.1555, -0.0609, 0.3032, 0.2926, -0.2768, 0.0117, -0.3142, -0.0035, -0.1070, -0.1521, -0.0524, 0.1953, -0.0739, 0.0365, 0.1404, -0.1183, -0.1271, 0.1674, 0.0323, -0.1101, -1.1333, -0.0291])" CHEMBL922 ADEFOVIR DIPIVOXIL CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C "tensor([-0.0704, 0.0997, -0.0515, 0.4237, 0.0851, 0.0426, -0.1699, 0.2911, 0.1041, 0.2444, -0.1248, -0.1540, 0.4303, 0.1310, -0.1996, 0.0442, -0.3343, 0.2551, 0.1741, -0.3152, -0.2193, 0.3380, -0.2815, 0.1055, 0.1554, -0.0849, -0.2712, 0.5445, 0.1198, -0.3917, -2.1332, 0.0968])" CHEMBL923 RISEDRONIC ACID O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O "tensor([-0.1351, 0.1008, 0.4548, 0.0248, -0.0113, -0.0299, 0.4172, 0.0145, 0.0747, 0.2341, -0.0149, -0.0709, 0.1421, 0.1405, 0.0438, 0.0016, -0.1415, -0.1563, -0.0751, 0.2136, 0.3227, 0.2158, -0.1875, -0.0585, -0.0223, 0.4361, -0.1106, -0.3981, 0.0495, 0.1713, 0.0112, -0.0939])" CHEMBL924 ZOLEDRONIC ACID O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O "tensor([-0.1141, 0.1889, -0.1403, -0.0064, 0.0229, -0.1038, 0.0079, 0.0312, 0.0028, 0.0844, 0.1430, -0.1168, 0.0190, 0.1074, -0.0340, 0.0463, -0.0258, -0.0017, -0.1250, -0.0410, 0.0045, 0.0474, 0.0252, -0.0385, 0.1198, 0.7358, -0.0022, -0.0543, -0.1364, -0.1432, -0.0014, -0.1308])" CHEMBL92401 IPRONIAZID CC(C)NNC(=O)c1ccncc1 "tensor([-0.1498, 0.0830, 0.0226, 0.4480, -0.2002, -0.1443, -0.6396, 0.8686, 0.2919, 0.0813, -0.6917, -0.1046, 1.2567, 0.3655, -0.5435, 0.1052, -0.7020, 0.4660, -0.3193, -0.5329, -0.4948, 1.2430, -0.2564, 0.0952, 0.2409, -0.7957, -0.6734, 1.0302, 0.6413, -0.1584, -5.8525, 0.3455])" CHEMBL925 TYROSINE N[C@@H](Cc1ccc(O)cc1)C(=O)O "tensor([-0.4499, 0.0406, 0.8236, 0.5156, 0.3571, 0.0273, 0.1571, 0.2380, 0.5859, -0.2961, -0.1583, 0.0479, 0.5327, 0.1141, -0.4514, -0.2798, -0.2403, 0.3110, -0.0703, -0.3914, 0.1495, 0.8254, -0.2721, -0.1965, -0.0042, -0.3757, 0.0442, -0.0687, 0.3608, 0.5714, -3.3887, 0.3677])" CHEMBL926 DOBUTAMINE CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 "tensor([-2.4663e-01, 7.4832e-03, 1.0233e+00, 4.6605e-01, 2.0853e-02, -1.2406e-01, 2.5563e-01, 3.1004e-01, 3.0031e-01, 2.9478e-01, -4.5999e-01, 4.1618e-04, 8.2865e-01, 2.4140e-01, -3.0685e-01, 9.5919e-03, -4.7949e-01, 3.2847e-01, -2.3429e-01, -4.9374e-01, 2.4856e-01, 9.2406e-01, -2.2629e-01, -1.0541e-01, 1.4084e-01, -7.3427e-01, -3.8616e-01, 2.8935e-01, 3.7769e-01, 4.0264e-01, -3.3797e+00, 1.9668e-01])" CHEMBL927 CEFDINIR C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1 "tensor([-0.1998, 0.0362, -0.0567, 0.1571, 0.0608, -0.0039, -0.1372, 0.2770, 0.1391, -0.0123, -0.5352, 0.0543, 0.3412, 0.2549, -0.2237, -0.0400, -0.3518, 0.3617, -0.0053, -0.1149, -0.2730, 0.3033, -0.2346, 0.2481, 0.2197, -0.1894, -0.2312, 0.4561, 0.1180, -0.0227, -1.6100, 0.0682])" CHEMBL928 DANTROLENE SODIUM O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1.[Na+] "tensor([-0.0116, -0.0621, 0.1880, -0.1541, 0.0645, -0.0217, 0.0193, -0.1635, -0.0261, 0.0176, -0.1046, -0.0503, 0.0691, 0.0818, 0.0460, 0.0171, -0.0125, -0.0375, -0.0235, 0.0429, 0.1257, 0.1941, -0.1195, -0.1444, 0.1206, 0.2273, 0.1739, -0.1127, -0.1200, 0.1256, 0.0632, 0.0400])" CHEMBL92870 LIDOFLAZINE Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 "tensor([-0.2162, 0.0044, 0.6579, 0.2688, 0.0325, -0.0514, 0.2226, 0.1184, 0.1607, 0.1667, -0.2250, 0.0502, 0.5011, 0.1185, -0.2160, -0.0195, -0.4069, 0.2569, -0.0868, -0.2974, 0.1890, 0.6602, -0.3004, -0.1136, 0.2020, -0.4711, -0.2519, 0.1003, 0.1807, 0.3545, -1.9835, 0.1633])" CHEMBL929 DELAVIRDINE MESYLATE CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1.CS(=O)(=O)O "tensor([-0.0682, -0.0592, 0.0296, 0.0282, 0.1067, 0.0929, -0.1651, 0.1430, -0.0279, 0.0860, -0.1749, -0.0848, 0.3929, 0.1279, -0.2520, -0.0544, -0.1922, 0.1877, -0.0514, -0.2476, -0.2138, 0.4350, -0.1011, 0.0283, -0.0453, -0.0579, 0.0256, 0.3101, 0.0494, -0.1510, -2.1195, 0.0966])" CHEMBL93 ZILEUTON CC(c1cc2ccccc2s1)N(O)C(N)=O "tensor([-1.9382e-01, 7.7398e-02, 4.1580e-01, 3.9195e-01, -2.5615e-01, -1.6859e-01, -4.0782e-01, 4.8215e-01, 3.0999e-01, 4.2222e-02, -6.9269e-01, -6.2973e-02, 1.1345e+00, 3.3221e-01, -4.3873e-01, -8.6886e-03, -6.1373e-01, 3.2607e-01, -2.5577e-01, -2.8849e-01, -2.3013e-01, 1.2498e+00, -2.0870e-01, -1.3972e-02, 9.0686e-02, -7.0491e-01, -3.8776e-01, 8.0411e-01, 5.0016e-01, -3.3575e-03, -4.6836e+00, 3.2348e-01])" CHEMBL930 GLUTAMINE NC(=O)CC[C@H](N)C(=O)O "tensor([-0.6371, 0.1959, -0.2312, 0.6929, 0.2230, -0.0065, -0.3056, 0.4573, 0.7470, -0.4158, -0.2835, 0.0472, 0.4381, -0.0226, -0.7491, -0.2432, -0.6273, 0.4244, -0.2166, -0.2975, -0.4696, 0.8130, -0.1768, 0.0878, -0.0119, -0.2071, 0.0590, 0.4249, 0.1436, 0.0876, -4.4354, 0.3498])" CHEMBL931 HALOTHANE FC(F)(F)C(Cl)Br "tensor([ 0.0896, 0.1687, -0.2866, -0.2445, -0.3259, -0.2463, -0.3610, 0.1096, -0.3653, 1.0376, -0.7580, 0.1458, 0.2795, 0.0524, 0.3550, 0.0174, -0.1117, 0.3193, 0.1657, 0.2610, 0.0849, -0.1562, 0.0416, -0.3556, 0.3111, 0.6015, 0.1447, -0.3880, -0.1233, 0.0827, -0.1991, 0.2122])" CHEMBL932 DIPYRIDAMOLE OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 "tensor([ 0.1562, -0.0255, -0.1291, 0.1965, 0.0931, -0.0469, 0.1295, 0.0026, 0.0522, 0.2462, 0.1031, -0.1534, -0.0840, -0.0283, -0.0447, 0.0069, -0.0418, 0.1335, -0.0296, -0.3325, -0.2037, -0.2444, -0.1284, 0.1446, -0.1588, 0.1258, -0.1170, 0.0530, -0.0226, -0.1163, -0.3429, 0.0821])" CHEMBL93268 SODIUM NITRITE O=N[O-].[Na+] "tensor([-0.1811, -0.0318, -0.1818, -0.1818, -0.1466, 0.0194, 0.0339, -0.0686, -0.1064, 0.3145, -0.0429, -0.2749, 0.0371, -0.0375, 0.1134, 0.1369, 0.5179, -0.1321, 0.0419, 0.0430, 0.0768, 0.1916, -0.2485, -0.3346, -0.0796, 1.5783, 0.4180, -0.8122, -0.0659, -0.2129, -0.5580, 0.0837])" CHEMBL934 METYRAPONE CC(C)(C(=O)c1cccnc1)c1cccnc1 "tensor([-0.1484, -0.1628, -0.0603, 0.1123, 0.0728, 0.0581, -0.4860, 0.6102, 0.1948, 0.1131, -0.7797, -0.0562, 1.0919, 0.3641, -0.4610, -0.1886, -0.3867, 0.1976, -0.0466, -0.2669, -0.4071, 0.8206, -0.3735, 0.0995, 0.0564, -0.6912, -0.5945, 0.6135, 0.4890, -0.0420, -4.4716, 0.2770])" CHEMBL936 DIPHENIDOL OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1 "tensor([ 0.1531, -0.2107, -0.1229, -0.1190, 0.0278, 0.0498, -0.0463, 0.0952, 0.1306, -0.2165, 0.0171, -0.0966, 0.1019, -0.0253, -0.1316, 0.1021, 0.0036, -0.0150, -0.0201, -0.0447, -0.1019, 0.1289, -0.0611, 0.0036, -0.0645, 0.0325, -0.0761, -0.1986, -0.1151, 0.0469, -0.6183, 0.0139])" CHEMBL93645 ACECLOFENAC O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl "tensor([ 0.1740, 0.2492, 0.4307, -0.0049, 0.0670, -0.0694, 0.3178, -0.0338, 0.1410, 0.1262, -0.1743, -0.0285, 0.1040, 0.1076, 0.0945, 0.0392, -0.1025, -0.1300, -0.0151, 0.2433, 0.1479, 0.2036, -0.0885, -0.0455, -0.1104, 0.2425, 0.1173, -0.2461, -0.0378, -0.0495, 0.0502, -0.0407])" CHEMBL937 DIETHYLCARBAMAZINE CITRATE CCN(CC)C(=O)N1CCN(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O "tensor([-0.1184, 0.1406, -0.0472, 0.6459, -0.0962, -0.0449, -0.3348, 0.2771, 0.0897, 0.2632, -0.1822, 0.0141, 0.5357, 0.2529, -0.2144, 0.0214, -0.3050, 0.1654, 0.1137, -0.2471, -0.1917, 0.5129, -0.0636, 0.1769, 0.1913, -0.1798, -0.2608, 0.7505, -0.0688, -0.1035, -2.8609, 0.0792])" CHEMBL938 SARALASIN CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C "tensor([-4.4519e-02, -1.1250e-01, 3.3273e-01, 1.8955e-01, 8.5982e-02, -1.4357e-01, 8.7937e-02, 2.3604e-01, 1.2209e-01, 9.3488e-02, -1.2581e-01, 6.9612e-03, 1.9230e-01, 9.3128e-02, -1.6875e-01, 2.2345e-04, 4.3567e-03, 1.0938e-01, 2.1345e-03, -4.7961e-01, -5.8133e-02, 1.0465e-01, -9.7940e-02, -2.2803e-02, 7.4513e-03, -1.2412e-01, -8.7540e-02, 1.5079e-01, 3.4991e-01, 2.1142e-01, -1.0300e+00, -1.3849e-02])" CHEMBL939 GEFITINIB COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 "tensor([ 6.9952e-03, -3.0265e-02, 1.4941e-01, 1.9046e-01, 2.1728e-01, 2.2857e-02, -5.1921e-02, 3.0876e-01, -2.0611e-02, 2.2149e-01, -3.2742e-01, -7.3914e-02, 4.3650e-01, 8.6289e-02, -1.8109e-01, -6.7736e-02, -3.0086e-01, 3.3088e-01, 4.2085e-02, -3.8169e-01, -4.6944e-01, 5.3812e-01, -2.0406e-01, 2.2449e-03, -3.5206e-02, -3.9511e-01, -4.1476e-03, 5.5037e-01, 1.6151e-01, -4.3783e-01, -2.3311e+00, 1.6118e-01])" CHEMBL94 PHYSOSTIGMINE CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C "tensor([-0.2667, 0.1152, 0.1920, 0.3870, 0.0827, -0.0684, -0.2708, 0.5917, 0.1670, 0.0584, -0.5846, -0.0994, 0.7548, 0.0175, -0.3909, -0.0476, -0.6030, 0.3635, -0.1671, -0.3534, -0.3868, 0.7958, -0.0945, 0.0263, 0.1551, -0.4562, -0.2046, 0.7891, 0.1875, -0.7190, -3.6832, 0.1507])" CHEMBL940 GABAPENTIN NCC1(CC(=O)O)CCCCC1 "tensor([-0.4694, 0.0725, -0.0961, 0.8749, 0.2526, 0.1712, -0.4005, 0.2297, 0.7745, -0.2906, -0.2564, -0.0477, 0.4052, -0.0149, -0.2131, -0.2649, -0.2439, 0.2181, -0.1026, -0.3010, -0.5181, 0.2705, -0.0571, -0.1823, -0.1387, -0.4050, -0.1973, 0.3574, -0.0711, 0.1691, -3.7333, 0.3226])" CHEMBL94081 ALCLOFENAC C=CCOc1ccc(CC(=O)O)cc1Cl "tensor([-0.1571, 0.1394, 0.3877, 0.3157, 0.0627, 0.1128, 0.0204, 0.4567, 0.1296, -0.0795, -0.6074, 0.2785, 0.6384, 0.1834, -0.3196, -0.2850, -0.3530, 0.3745, -0.0283, -0.2361, -0.7331, 0.6548, -0.0259, -0.1135, 0.2894, -0.7596, -0.2179, 0.7048, 0.1730, -0.7338, -2.9215, 0.1295])" CHEMBL941 IMATINIB Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 "tensor([-0.0454, -0.0254, 0.5255, 0.1263, 0.0779, -0.0187, 0.0305, 0.1711, 0.0609, 0.1728, -0.2719, 0.0629, 0.4563, 0.0561, -0.2475, -0.0081, -0.2815, 0.2187, -0.0268, -0.1687, -0.0321, 0.6221, -0.2541, -0.1493, 0.1564, -0.4479, -0.1746, 0.2564, 0.2503, 0.0590, -1.9169, 0.1573])" CHEMBL942 BISACODYL CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1 "tensor([-0.1861, 0.0395, 0.5557, 0.0618, 0.0460, -0.0145, 0.0555, 0.3268, 0.1177, 0.1037, -0.5587, -0.0105, 0.7195, 0.3053, -0.2501, -0.1306, -0.4035, 0.1172, -0.1672, -0.1685, -0.2142, 0.6487, -0.2419, -0.0778, 0.0634, -0.4623, -0.1479, 0.4384, 0.2716, -0.2098, -2.6922, 0.1906])" CHEMBL94394 BUFEXAMAC CCCCOc1ccc(CC(=O)NO)cc1 "tensor([-5.5369e-02, 3.3947e-04, 3.4107e-01, 4.5528e-01, -2.0648e-01, -5.6722e-02, -1.7950e-01, 6.3740e-01, -3.6544e-02, 3.0112e-01, -6.6624e-01, 1.6291e-01, 9.6932e-01, 2.3205e-01, -4.8178e-01, 5.5978e-02, -3.8830e-01, 2.8854e-01, 4.6262e-03, -4.0750e-01, -4.9968e-01, 9.2566e-01, 1.3806e-01, 9.3021e-02, 4.6174e-02, -6.8912e-01, -2.1836e-01, 1.1037e+00, 8.8698e-02, -6.2128e-01, -4.9248e+00, 2.8622e-01])" CHEMBL944 CHLOROPROCAINE HYDROCHLORIDE CCN(CC)CCOC(=O)c1ccc(N)cc1Cl.Cl "tensor([-0.1700, 0.0743, 0.0136, 0.4548, -0.1622, -0.0395, -0.4777, 0.3822, -0.0330, 0.1877, -0.3664, 0.0043, 0.8581, 0.2398, -0.4538, 0.1240, -0.3484, 0.2846, -0.0488, -0.3698, -0.1770, 0.9068, -0.0510, 0.1913, 0.2744, -0.4867, -0.2431, 0.8378, 0.1237, -0.0582, -4.1359, 0.2630])" CHEMBL94454 MIZOLASTINE CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1 "tensor([-0.1463, 0.1817, 0.4245, 0.2173, 0.1446, -0.0915, 0.0668, 0.2411, 0.1416, 0.1318, -0.3571, -0.0757, 0.4408, 0.3116, -0.1950, -0.1029, -0.2813, 0.2524, -0.0716, -0.3969, -0.2217, 0.6071, -0.3064, 0.0690, 0.0378, -0.2642, -0.0628, 0.3126, 0.1470, -0.1372, -2.2746, -0.0045])" CHEMBL945 AMILORIDE N=C(N)NC(=O)c1nc(Cl)c(N)nc1N "tensor([ 0.2636, 0.0633, -0.1413, -0.1394, 0.1114, -0.0501, -0.1549, 0.2452, 0.1728, -0.1640, -0.4094, -0.1207, -0.0679, 0.0959, -0.3322, 0.1140, -0.1953, 0.0540, 0.0169, -0.0035, -0.2003, 0.1896, -0.0271, 0.0673, 0.0167, 0.3791, -0.0448, -0.1682, 0.1166, 0.1666, -0.9871, 0.0458])" CHEMBL946 AZATADINE CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1 "tensor([-2.1959e-01, 9.1826e-02, 4.2561e-01, 4.8051e-01, 1.7876e-03, 1.7609e-02, -8.8189e-02, 4.3775e-01, 3.1547e-01, 9.3865e-02, -5.5884e-01, -5.7339e-02, 7.7272e-01, 1.7919e-01, -2.2659e-01, -2.3893e-01, -3.5855e-01, 2.5351e-01, -1.9303e-01, -2.5555e-01, -1.4714e-01, 7.4390e-01, -4.0721e-01, 6.0806e-02, -4.6899e-02, -6.4734e-01, -3.9908e-01, 2.2059e-01, 2.9838e-01, 1.0260e-01, -3.3952e+00, 1.0863e-01])" CHEMBL95 TACRINE Nc1c2c(nc3ccccc13)CCCC2 "tensor([-0.1588, 0.2283, -0.1649, 0.2588, 0.2576, 0.1655, -0.2265, 0.2233, 0.5184, -0.3223, -0.2976, -0.0170, 0.3531, -0.0871, -0.1851, -0.1435, -0.1506, 0.2818, 0.0054, -0.0244, -0.2655, 0.6834, -0.1276, 0.0093, -0.2290, -0.4547, -0.1503, 0.0423, 0.1220, -0.1923, -2.9395, 0.3522])" CHEMBL951 IOPHENDYLATE CCOC(=O)CCCCCCCCC(C)c1ccc(I)cc1 "tensor([-0.1432, -0.0615, 0.1702, 0.3832, -0.2606, -0.0123, -0.1211, 0.2906, 0.1304, 0.2240, -0.3899, -0.0233, 0.6532, 0.1432, -0.3114, 0.2004, -0.4151, 0.2474, -0.2373, -0.4636, -0.1023, 0.7000, -0.0595, 0.1588, 0.1612, -0.5620, -0.4093, 0.5818, 0.0254, 0.0441, -3.5898, 0.2642])" CHEMBL953 ENTACAPONE CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1 "tensor([-0.1220, 0.0316, 0.1958, 0.4408, 0.0410, -0.1065, -0.3223, 0.3821, 0.1620, 0.3068, -0.5583, 0.0522, 0.7447, 0.3151, -0.3503, 0.0324, -0.3273, 0.2652, -0.0388, -0.3321, 0.1818, 0.6377, -0.1681, 0.1572, 0.2032, -0.3856, -0.1617, 0.7119, 0.1249, 0.0080, -3.5497, 0.2685])" CHEMBL954 ENCLOMIPHENE CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 "tensor([ 2.2186e-02, -1.1823e-01, 1.0107e-01, 8.9361e-02, -3.6171e-02, -6.8833e-05, -1.5407e-01, 3.5838e-01, -1.0568e-01, 4.3978e-02, -3.8320e-01, 9.6116e-02, 7.0331e-01, 1.7548e-01, -2.7516e-01, 1.0147e-01, -8.8950e-02, 1.9167e-01, 1.2206e-01, -1.3317e-01, -2.2980e-01, 5.7244e-01, -1.0218e-01, 1.6557e-01, 7.1609e-03, -4.6473e-01, -1.0090e-01, 4.9945e-01, 1.0183e-01, -2.8656e-01, -2.6547e+00, 1.7405e-01])" CHEMBL956 SUPROFEN CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1 "tensor([-0.2840, -0.1273, 0.2355, 0.3632, -0.1628, -0.1153, -0.2192, 0.6059, 0.1421, -0.0376, -0.7744, 0.0750, 1.0792, 0.3075, -0.4934, -0.0447, -0.4549, 0.3437, -0.1332, -0.3212, -0.1914, 1.0052, -0.2605, 0.0822, 0.0794, -0.6891, -0.3152, 0.6499, 0.4988, 0.1235, -4.1366, 0.3111])" CHEMBL957 BOSENTAN COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO "tensor([ 0.1646, 0.0202, 0.2396, 0.0125, 0.1253, -0.0299, 0.0681, 0.3247, 0.0477, 0.1794, -0.4994, -0.0671, 0.3963, 0.1422, -0.2078, -0.0631, -0.2334, 0.1958, 0.0796, -0.0836, -0.5216, 0.3168, -0.1888, 0.0390, -0.2000, -0.2558, 0.0450, 0.4445, 0.2693, -0.7071, -1.8107, 0.0764])" CHEMBL95889 BETAINE C[N+](C)(C)CC(=O)O "tensor([-0.7131, 0.2092, 0.1093, 1.3889, 0.1648, -0.1269, -1.0520, 1.0643, 0.5423, 0.3494, -1.1279, -0.4159, 1.6429, 0.5658, -0.7593, -0.5456, -0.8474, 0.8242, -0.2306, -1.1193, -1.0391, 2.0633, -0.6731, -0.0528, 0.0336, -1.2276, -0.3638, 1.4820, 0.6649, -0.3562, -9.6311, 0.1052])" CHEMBL959 RIMANTADINE CC(N)C12CC3CC(CC(C3)C1)C2 "tensor([-0.2444, 0.3028, -0.2155, 0.6455, -0.1885, -0.1951, -0.3748, 0.8393, 0.3961, 0.3942, -0.7573, 0.3998, 0.9852, 0.2884, -0.5170, -0.1506, -0.6266, 0.6100, -0.5412, -0.7793, -0.7520, 1.2143, -0.3582, 0.0121, 0.2487, -0.9811, -0.4755, 1.0662, 0.4942, 0.0148, -5.8474, 0.2852])" CHEMBL960 LEFLUNOMIDE Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1 "tensor([-0.2983, 0.1576, 1.0253, 0.7034, 0.0461, -0.2669, 0.1067, 0.5441, 0.1192, 0.2729, -0.7988, 0.0574, 0.8634, 0.0558, -0.4432, 0.0837, -0.6283, 0.3891, -0.1146, -0.3047, -0.0674, 0.9516, -0.4788, -0.0457, 0.0826, -0.5988, -0.3835, 0.3720, 0.6424, 0.0050, -3.8688, 0.3154])" CHEMBL962 EPOPROSTENOL SODIUM CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2O/C(=C\CCCC(=O)[O-])C[C@@H]21.[Na+] "tensor([-0.1949, 0.2310, -0.0426, 0.4380, -0.1649, -0.1320, -0.2915, 0.4394, -0.0086, 0.3236, -0.3432, 0.0186, 0.4125, 0.0177, -0.3088, 0.1407, -0.2690, 0.0959, -0.0773, -0.4272, -0.3429, 0.5335, 0.0411, 0.2109, 0.1443, -0.4887, -0.2843, 0.4859, 0.0225, -0.0217, -2.9831, 0.1612])" CHEMBL963 OXYMORPHONE CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 "tensor([-0.3542, -0.0374, -0.0658, 0.4474, 0.1470, -0.0210, -0.3292, 0.5099, 0.2405, 0.1621, -0.5615, -0.2076, 0.7520, 0.1300, -0.3965, -0.1724, -0.3833, 0.3013, -0.1714, -0.4701, -0.2860, 0.5840, -0.1729, 0.0371, 0.0456, -0.4673, -0.0999, 0.5792, 0.1864, -0.0977, -3.3686, 0.1519])" CHEMBL964 DISULFIRAM CCN(CC)C(=S)SSC(=S)N(CC)CC "tensor([-0.4099, 0.3058, -0.0838, 0.6216, -0.2652, -0.0909, -0.3969, 0.4392, 0.0808, 0.3896, -0.1710, -0.1671, 1.0122, 0.4224, -0.5075, 0.0650, -0.4723, 0.3826, -0.2827, -0.4617, -0.0595, 0.9346, -0.2043, 0.3992, 0.1482, -0.3165, -0.4285, 1.1670, 0.2108, -0.3253, -4.9269, 0.1994])" CHEMBL965 CARBACHOL C[N+](C)(C)CCOC(N)=O "tensor([-4.9164e-01, 2.7621e-01, 5.2640e-02, 1.0428e+00, 1.7146e-01, -1.3823e-01, -9.5923e-01, 7.5291e-01, 3.8561e-01, 2.8047e-01, -7.6763e-01, -4.6154e-01, 1.2520e+00, 4.0229e-01, -6.7744e-01, -1.9244e-01, -9.1594e-01, 7.4539e-01, -1.3864e-01, -1.0379e+00, -7.5429e-01, 1.8751e+00, -6.5005e-01, 1.5041e-01, 2.4861e-01, -8.3360e-01, -3.7295e-01, 1.0886e+00, 2.9785e-01, -4.2402e-01, -7.6847e+00, 3.5094e-03])" CHEMBL967 TEMAZEPAM CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21 "tensor([-0.2581, -0.0469, 0.0307, 0.0165, 0.0938, -0.0512, -0.4713, 0.4762, 0.1254, -0.1365, -0.6501, -0.1386, 0.8451, 0.3171, -0.3525, -0.1838, -0.5254, 0.3255, -0.2303, -0.2399, -0.3444, 0.9401, -0.2896, 0.0231, 0.1873, -0.4284, -0.2126, 0.4680, 0.1840, -0.0741, -3.5395, 0.1479])" CHEMBL968 FLURAZEPAM CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21 "tensor([-0.0672, 0.0331, -0.0434, 0.1650, -0.0846, -0.0137, -0.3443, 0.2723, -0.0383, 0.0636, -0.2989, 0.0180, 0.6851, 0.2156, -0.3008, 0.0461, -0.2889, 0.1577, 0.0134, -0.1989, -0.1296, 0.6980, -0.0375, 0.1767, 0.2155, -0.3639, -0.2242, 0.5236, -0.0042, 0.0070, -2.8723, 0.1947])" CHEMBL969 PRAZEPAM O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1 "tensor([-0.0364, -0.0295, -0.1694, -0.3275, 0.0267, 0.0802, 0.0301, 0.0172, -0.0941, -0.0784, -0.0664, 0.0076, 0.0966, 0.1218, 0.0032, -0.0203, 0.0011, -0.0502, -0.1190, 0.1073, -0.0318, 0.1479, -0.0633, -0.1002, 0.1546, 0.2112, 0.1130, -0.1493, -0.0806, 0.1070, 0.0341, 0.0436])" CHEMBL970 HALAZEPAM O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F "tensor([-0.0609, -0.0903, -0.1273, -0.2476, 0.0122, 0.1147, 0.0202, 0.0050, -0.0708, -0.1085, -0.1112, -0.0601, 0.1169, 0.1862, 0.0480, -0.0509, 0.0472, -0.1119, -0.0382, 0.1684, -0.0350, 0.0773, -0.0291, -0.1178, 0.1237, 0.2242, 0.0988, -0.0830, -0.0705, 0.1063, 0.0335, 0.0573])" CHEMBL971 PENTOBARBITAL SODIUM CCCC(C)C1(CC)C(=O)[N-]C(=O)NC1=O.[Na+] "tensor([-0.1069, 0.0812, -0.0153, 0.4584, -0.2669, -0.2476, -0.4406, 0.5299, 0.1247, 0.2131, -0.5667, 0.2193, 0.9243, 0.2646, -0.4894, 0.0681, -0.3420, 0.3534, -0.2063, -0.4809, -0.2637, 0.8519, -0.2102, 0.3022, 0.0210, -0.4729, -0.2631, 0.8999, 0.3250, -0.0498, -4.6216, 0.2939])" CHEMBL972 SELEGILINE C#CCN(C)[C@H](C)Cc1ccccc1 "tensor([-0.0441, 0.1451, 0.8082, 0.2951, 0.0964, 0.1269, 0.1224, 0.1897, 0.2479, 0.1439, -0.1646, 0.2966, 0.3167, 0.0067, -0.0073, 0.0847, -0.2114, 0.2581, 0.2002, 0.0799, 0.2437, 0.3690, -0.3827, -0.0666, 0.2349, -0.4655, -0.1860, -0.2265, 0.2831, 0.1790, -1.1982, 0.0586])" CHEMBL973 TERIFLUNOMIDE C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1 "tensor([-0.3032, -0.0640, 0.2928, 0.5135, 0.2246, -0.1171, -0.4073, 0.6037, 0.0588, 0.1457, -0.8716, 0.0211, 0.8759, 0.1489, -0.4205, 0.0126, -0.3496, 0.3750, -0.0341, -0.3585, -0.4278, 0.7134, -0.3539, 0.0913, 0.0721, -0.3836, -0.1734, 0.8933, 0.2793, -0.4600, -3.8837, 0.2538])" CHEMBL975 MESNA O=S(=O)([O-])CCS.[Na+] "tensor([-0.2365, -0.1349, -0.2578, 0.0913, -0.2009, 0.0774, 0.0754, -0.0334, 0.0127, 0.1018, 0.4897, -0.2286, 0.0910, -0.2225, -0.0164, 0.0949, 0.1680, 0.0214, -0.0538, -0.1454, 0.1933, -0.0921, -0.1238, -0.1305, -0.0334, 0.8806, -0.0158, -0.3393, -0.0847, -0.3206, -0.2080, 0.0321])" CHEMBL976 PRAZIQUANTEL O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1 "tensor([-0.1910, 0.0789, 0.2948, 0.1365, -0.0072, 0.1023, 0.3429, -0.0287, 0.1182, 0.2585, 0.0702, -0.1066, -0.0054, 0.0660, 0.1321, 0.0124, 0.0005, -0.1196, -0.1782, 0.0081, 0.2378, -0.0640, -0.1964, -0.0437, 0.0092, 0.1574, -0.1430, -0.2549, 0.0433, 0.1068, 0.0161, 0.0025])" CHEMBL977 HYDROCORTISONE HEMISUCCINATE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O "tensor([-0.2748, -0.0258, 0.0315, 0.4637, 0.1121, -0.1425, -0.2375, 0.2568, 0.1051, 0.0675, -0.3626, -0.1274, 0.4241, 0.1210, -0.3518, -0.0779, -0.3025, 0.1941, -0.0781, -0.2724, -0.2313, 0.4716, -0.0136, -0.0383, -0.0111, -0.1767, -0.1726, 0.3939, 0.0641, -0.0781, -2.1127, 0.1044])" CHEMBL978 METHACHOLINE CC(=O)OC(C)C[N+](C)(C)C "tensor([-0.2774, 0.4604, 0.1670, 0.9464, 0.1948, -0.0692, -0.9572, 0.5445, 0.3853, 0.4014, -0.7754, -0.1855, 1.3116, 0.3580, -0.5495, -0.0353, -0.5566, 0.4653, 0.0924, -1.1391, -0.7331, 1.3871, -0.3761, 0.0801, 0.4014, -0.9018, -0.6818, 1.1414, 0.2948, -0.3314, -6.9263, 0.1789])" CHEMBL979 MEPROBAMATE CCCC(C)(COC(N)=O)COC(N)=O "tensor([-0.0933, 0.2584, 0.0115, 0.7632, -0.3059, -0.1117, -0.5929, 0.4584, 0.2618, 0.2933, -0.5984, -0.0134, 0.9868, 0.4002, -0.4051, 0.1607, -0.6067, 0.2526, -0.0484, -0.3489, -0.3100, 1.0327, -0.0225, 0.2611, 0.2716, -0.4410, -0.4930, 1.1356, -0.1331, -0.1872, -5.3069, 0.1823])" CHEMBL98 VORINOSTAT O=C(CCCCCCC(=O)Nc1ccccc1)NO "tensor([ 0.1068, -0.1605, 0.0442, -0.0785, -0.0645, -0.0051, 0.1984, 0.0317, 0.0550, 0.1204, -0.0548, -0.1415, -0.0129, -0.0078, 0.0069, 0.1278, 0.0217, -0.0896, 0.0297, 0.0267, -0.2243, -0.0852, 0.0573, -0.0509, -0.2076, 0.3218, 0.0101, -0.0522, -0.1385, -0.3143, -0.0117, -0.0829])" CHEMBL980 GUAIFENESIN COc1ccccc1OCC(O)CO "tensor([-0.1534, 0.2645, 0.2585, 0.3945, 0.0849, -0.0801, -0.2882, 0.7198, 0.3809, 0.2387, -0.7059, -0.0407, 0.9928, 0.4141, -0.4794, -0.3638, -0.5505, 0.5100, -0.2616, -0.6251, -0.8609, 1.0552, -0.5155, 0.0346, -0.1050, -0.7690, -0.1118, 0.9843, 0.5180, -0.8521, -5.3853, 0.1371])" CHEMBL981 FENOFIBRIC ACID CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O "tensor([-0.2892, -0.1354, 0.2655, 0.1692, 0.1764, 0.0227, -0.1961, 0.4885, -0.0655, 0.0562, -0.7347, -0.0499, 0.8254, 0.2059, -0.3882, -0.0338, -0.3344, 0.2857, -0.0612, -0.2927, -0.4166, 0.6968, -0.2089, -0.0584, 0.1017, -0.4521, -0.0749, 0.7401, 0.2666, -0.4637, -3.3438, 0.2526])" CHEMBL98123 PAPAVERINE HYDROCHLORIDE COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl "tensor([-0.1782, 0.0875, 0.6202, 0.2020, 0.1052, 0.1145, -0.0152, 0.2913, 0.1533, 0.2751, -0.5223, 0.0095, 0.5528, 0.1331, -0.3165, -0.1602, -0.4179, 0.3620, -0.1980, -0.2405, -0.2499, 0.7250, -0.2312, -0.2139, 0.1314, -0.5017, 0.0661, 0.4380, 0.4210, -0.1565, -2.7675, 0.1973])" CHEMBL982 NALMEFENE C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 "tensor([-0.0607, 0.1026, 0.3256, 0.4690, 0.0580, -0.0190, 0.1185, 0.1038, 0.2902, 0.0920, -0.1688, 0.0819, 0.4238, -0.0343, -0.2590, -0.1036, -0.4981, 0.1668, -0.1975, -0.1882, -0.0342, 0.4481, -0.1084, -0.0694, 0.1038, -0.4520, -0.4935, 0.1117, 0.1918, 0.0677, -1.6756, 0.1735])" CHEMBL983 SUCCINYLCHOLINE CHLORIDE C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-] "tensor([ 0.3870, 0.5497, 0.3809, 0.4565, -0.0170, -0.0068, -0.7509, 0.2579, -0.0182, 0.2340, -0.2548, -0.2606, 0.4852, 0.7812, 0.0128, 0.3236, -0.0290, 1.0503, 0.3480, -0.8194, -0.4024, 0.6368, -0.2019, -0.0293, 0.0633, -0.3683, -0.2509, 0.4943, 0.0513, -0.1928, -3.4106, 0.1899])" CHEMBL984 MIVACURIUM CHLORIDE COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2.[Cl-].[Cl-] "tensor([ 0.0232, 0.1142, 0.3958, 0.2051, 0.1137, 0.0356, 0.1546, 0.0693, 0.0641, 0.2546, -0.1811, -0.0418, 0.1615, 0.2454, -0.0169, -0.0548, -0.1244, 0.2891, 0.0673, -0.2825, 0.1410, 0.2198, -0.0808, -0.0877, 0.1437, -0.2733, -0.0271, 0.1295, 0.0080, 0.0772, -0.8450, 0.0604])" CHEMBL985 UREA NC(N)=O "tensor([-1.1507e+00, 4.9236e-01, 3.8620e-02, 1.3021e+00, 7.1299e-01, 1.6958e-01, -1.2724e+00, 9.3051e-01, 1.9474e+00, -1.2451e+00, -3.6766e-01, -2.5844e-01, 1.1530e+00, 4.0198e-01, -1.5968e+00, -4.4457e-01, -1.2916e+00, 9.7526e-01, -3.8421e-01, -7.1689e-01, -8.1266e-01, 2.0652e+00, -4.3655e-01, 3.1064e-04, 1.1626e-01, -4.6250e-01, -9.0128e-02, 9.1097e-01, 4.4477e-01, -1.6855e-01, -1.1435e+01, 9.2697e-01])" CHEMBL986 RETINOL CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 "tensor([-1.6182e-01, 7.1670e-02, 1.8319e-03, 5.6974e-01, 2.5403e-01, -9.4901e-02, -5.9021e-01, 5.2289e-01, 3.0966e-01, 3.7326e-01, -8.7180e-01, 1.3676e-01, 6.5152e-01, 1.2573e-01, -2.5859e-01, -2.8050e-02, -4.1979e-01, 3.7341e-01, -1.4349e-01, -3.6476e-01, -3.7266e-01, 4.9442e-01, -4.3610e-01, 1.9818e-02, 2.2685e-01, -3.7011e-01, -2.9607e-01, 6.6879e-01, 1.9181e-01, -3.6718e-02, -3.5456e+00, 2.2481e-01])" CHEMBL989 FLUOCINOLONE ACETONIDE CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 "tensor([-0.2044, -0.0057, -0.0061, 0.3696, 0.0929, -0.1739, -0.2270, 0.3150, -0.0126, 0.1402, -0.3133, 0.0541, 0.3466, 0.2354, -0.5258, -0.1395, -0.3388, 0.0707, -0.0465, -0.3444, -0.1931, 0.3673, -0.1390, 0.0531, 0.1134, -0.3045, -0.2196, 0.3522, 0.3339, -0.1678, -2.2283, 0.0149])" CHEMBL990 BUTENAFINE CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 "tensor([-4.3931e-01, -2.9113e-04, 9.2635e-01, 4.4734e-01, 4.4632e-02, -1.0151e-03, 1.4658e-01, 2.5907e-01, 2.5179e-01, 1.3102e-01, -4.4193e-01, -5.6356e-02, 7.3033e-01, 1.3552e-01, -2.7636e-01, -1.1057e-01, -3.5030e-01, 2.9501e-01, -1.7090e-01, -2.1435e-01, 1.3763e-01, 9.7620e-01, -5.1693e-01, -3.5930e-02, 4.4560e-03, -6.5191e-01, -2.5848e-01, 1.0954e-01, 3.7877e-01, 2.6630e-01, -3.0745e+00, 6.9974e-02])" CHEMBL991 STAVUDINE Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O "tensor([-0.1612, 0.2788, 0.1970, 0.5745, 0.1559, -0.2612, -0.7038, 0.6271, 0.2728, 0.2391, -0.6285, -0.1931, 0.8227, 0.3672, -0.5088, -0.1059, -0.4969, 0.4059, -0.1502, -0.6201, -0.5169, 0.9742, -0.0962, 0.0129, 0.3178, -0.4420, -0.4782, 0.8358, 0.2886, -0.1899, -4.6879, 0.1135])" CHEMBL995 LOSARTAN POTASSIUM CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1.[K+] "tensor([-0.0908, 0.0285, -0.0274, 0.3457, -0.1134, -0.1319, -0.3264, 0.3473, 0.0951, 0.0993, -0.5163, 0.0808, 0.5346, 0.2120, -0.2469, -0.0173, -0.1342, 0.0962, -0.0791, -0.1352, -0.1552, 0.3466, -0.0185, 0.1330, 0.0458, -0.2588, -0.1943, 0.5114, 0.1488, 0.0057, -2.4560, 0.1474])" CHEMBL996 CEFOXITIN CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21 "tensor([-0.0937, 0.1844, 0.4361, 0.2880, 0.1464, -0.1049, -0.0707, 0.2488, 0.2282, 0.2667, -0.4664, -0.0099, 0.5837, 0.2002, -0.1365, -0.0557, -0.5805, 0.3290, -0.2029, -0.3197, -0.2167, 0.5711, -0.3089, 0.2021, 0.1308, -0.2569, -0.2289, 0.3841, 0.0501, -0.0796, -2.5894, 0.0338])" CHEMBL9967 PIRENZEPINE CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 "tensor([-5.2483e-02, 2.9527e-02, -6.3595e-02, 2.5938e-01, -2.5739e-02, 6.5257e-02, -3.4111e-01, 2.3172e-01, 2.1525e-01, 9.3743e-02, -3.7685e-01, -1.0175e-01, 5.2833e-01, 1.7469e-01, -1.0966e-01, -1.0003e-01, -1.5265e-01, 2.8479e-01, -3.5002e-03, -2.3354e-01, -4.5288e-01, 7.0862e-01, -3.5833e-01, 1.0445e-01, -1.5258e-01, -5.0827e-01, -2.9437e-01, 4.9576e-01, 2.6583e-01, 8.8791e-04, -2.8494e+00, 1.0918e-01])" CHEMBL997 IBANDRONIC ACID CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O "tensor([-0.3160, 0.0236, -0.0708, 0.6795, -0.2929, 0.0209, -0.2569, 0.4580, 0.0966, 0.3273, -0.2567, -0.0815, 0.7677, 0.3173, -0.4151, 0.0741, -0.2178, 0.1745, -0.0118, -0.5100, -0.1684, 0.6351, 0.0087, 0.2135, 0.1368, -0.4655, -0.4677, 0.9936, 0.1982, -0.2666, -4.1263, 0.1794])" CHEMBL998 LORATADINE CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 "tensor([-1.8377e-01, 8.6553e-02, 3.4615e-01, 3.7139e-01, -1.3591e-01, -2.7364e-03, -2.2743e-02, 3.1467e-01, 6.0975e-02, 1.6207e-01, -4.2205e-01, 8.1529e-02, 6.6823e-01, 1.9285e-01, -2.3764e-01, -1.7654e-02, -2.8686e-01, 1.1018e-01, -1.4747e-01, -1.4933e-01, 7.1706e-02, 6.1609e-01, -9.7139e-02, 1.2751e-01, 1.2778e-01, -4.6020e-01, -3.3533e-01, 4.0748e-01, 1.3884e-01, 1.3067e-01, -2.8581e+00, 2.2273e-01])" CHEMBL99946 LEVOMILNACIPRAN CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN "tensor([ 0.1595, 0.3507, -0.0419, 0.3512, -0.1239, -0.2027, -0.3795, 0.3838, 0.0286, 0.1562, -0.3417, -0.0213, 0.9215, 0.3364, -0.3518, 0.0862, -0.4010, 0.2358, -0.2202, -0.3518, -0.3472, 0.9511, 0.1163, 0.3066, 0.1883, -0.5319, -0.4786, 0.6411, 0.2261, -0.2716, -4.4135, 0.1417])"