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过滤结果保存

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lingyuzeng
2025-08-12 18:45:33 +08:00
parent df72a0b9c0
commit e58f90cd1e
6 changed files with 25790 additions and 151 deletions
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6569
result/filtered_results/qed_values_fgbar_combined_filtered.csv Normal file
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result/filtered_results/qed_values_fgbar_top100.csv Normal file
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smiles,filename,qed,molecular_weight,vina_scores,source
COc1cc2c(c(OC)c1O)C(=O)C[C@H](c1ccccc1)O2,CNP0367149.1_out_converted.sdf,0.9431599110333964,300.31,"[-7.357, -7.17, -6.54, -6.441, -6.359, -6.296, -6.178, -6.126, -6.033, -5.968, -5.912, -5.858, -5.726, -5.649, -5.536, -5.519, -5.513, -5.51, -5.463, -5.44]",cocount
COc1ccc2c(c1OC)O[C@@H](c1ccc(O)cc1)CC2=O,CNP0298859.1_out_converted.sdf,0.9431599110333964,300.31000000000006,"[-7.748, -6.979, -6.887, -6.845, -6.839, -6.716, -6.485, -6.482, -6.41, -6.342, -6.313, -6.196, -6.176, -6.132, -6.106, -6.061, -5.99, -5.983, -5.974, -5.953]",cocount
N#Cc1ccc2c(c1)CO[C@@]2(CCCN)c1ccc(F)cc1,C16609_out_converted.sdf,0.9421342055973712,296.34499999999997,"[-7.071, -6.937, -6.855, -6.722, -6.574, -6.41, -6.385, -6.313, -6.309, -6.301, -6.291, -6.259, -6.167, -6.132, -5.995, -5.978, -5.958, -5.933, -5.875, -5.842]",plant
COc1ccc2c(c1)OC[C@H](c1ccc(O)cc1OC)C2,CNP0137324.1_out_converted.sdf,0.9414209547334292,286.32700000000006,"[-6.741, -6.67, -6.582, -6.55, -6.365, -6.329, -6.309, -6.072, -6.067, -6.034, -6.029, -5.973, -5.927, -5.844, -5.83, -5.757, -5.743, -5.637, -5.609, -5.504]",cocount
COc1ccc(C[C@@H]2NC(=O)c3ccccc3N2C)cc1,CNP0281452.1_out_converted.sdf,0.93987547399675,282.343,"[-7.3, -7.222, -7.136, -7.07, -6.974, -6.902, -6.532, -6.524, -6.506, -6.405, -6.401, -6.369, -6.325, -6.3, -6.245, -6.2, -6.184, -6.17, -6.128, -6.117]",cocount
N#Cc1ccc2c(c1)CO[C@]2(CCC(=O)O)c1ccc(F)cc1,C16610_out_converted.sdf,0.9398645104928156,311.31199999999995,"[-7.327, -7.291, -6.985, -6.982, -6.958, -6.936, -6.854, -6.843, -6.705, -6.683, -6.677, -6.671, -6.629, -6.613, -6.592, -6.563, -6.479, -6.406, -6.359, -6.345]",plant
COc1ccc2c(c1)OC=C(c1ccc(OC)c(OC)c1)[C@H]2O,CNP0079565.2_out_converted.sdf,0.939078436461024,314.33700000000005,"[-7.658, -7.365, -7.079, -6.771, -6.603, -6.22, -6.201, -6.113, -6.026, -5.987, -5.961, -5.948, -5.89, -5.864, -5.83, -5.771, -5.684, -5.64, -5.621, -5.556]",cocount
COc1ccc2c(c1)OC=C(c1ccc(OC)c(OC)c1)[C@@H]2O,CNP0079565.1_out_converted.sdf,0.939078436461024,314.33700000000005,"[-7.703, -7.431, -6.93, -6.879, -6.43, -6.285, -6.119, -5.878, -5.85, -5.813, -5.776, -5.673, -5.584, -5.519, -5.518, -5.481, -5.471, -5.443, -5.434, -5.411]",cocount
COc1ccc2c(c1)[C@H](Cc1ccc(O)cc1)N(C)CC2,CNP0164806.1_out_converted.sdf,0.9388425776825406,283.37100000000004,"[-7.252, -7.162, -7.027, -6.853, -6.765, -6.741, -6.676, -6.623, -6.618, -6.618, -6.545, -6.529, -6.518, -6.515, -6.476, -6.397, -6.326, -6.289, -6.162, -6.153]",cocount
COc1cc2c(cc1O)CCN(Cc1ccc3c(c1)OCO3)[C@@H]2C,CNP0311505.1_out_converted.sdf,0.9377002937131602,327.38000000000005,"[-7.864, -7.623, -7.62, -7.38, -7.256, -7.192, -7.069, -6.763, -6.722, -6.711, -6.71, -6.645, -6.638, -6.625, -6.6, -6.591, -6.436, -6.432, -6.423, -6.374]",cocount
COc1ccc(C[C@@]2(O)COc3cc(OC)ccc3C2=O)cc1,CNP0359807.1_out_converted.sdf,0.9374977190740028,314.33700000000005,"[-7.29, -7.077, -7.05, -6.619, -6.538, -6.444, -6.401, -6.306, -6.272, -6.269, -6.257, -6.145, -6.108, -6.086, -6.06, -6.051, -6.044, -6.028, -5.94, -5.892]",cocount
CC(C)[C@@H](O)CC[C@@]1(C)C=Cc2c(c3ccccc3n(C)c2=O)O1,CNP0127888.2_out_converted.sdf,0.9348939240149629,327.4240000000001,"[-7.393, -7.334, -7.306, -7.16, -7.107, -6.982, -6.926, -6.844, -6.821, -6.819, -6.813, -6.727, -6.683, -6.657, -6.544, -6.303, -6.296, -6.273, -6.225, -6.132]",cocount
COc1c(C)c2c(c(OC)c1CO)C(=O)C[C@H](c1ccccc1)O2,CNP0194548.1_out_converted.sdf,0.9334354446474636,328.364,"[-7.653, -6.808, -6.505, -6.444, -6.417, -6.341, -6.185, -6.086, -6.079, -6.023, -5.972, -5.968, -5.899, -5.816, -5.815, -5.814, -5.62, -5.506, -5.475, -5.434]",cocount
COc1ccc2c(c1O)OC[C@@H]1c3ccc(OC)c(OC)c3O[C@H]21,CNP0182058.1_out_converted.sdf,0.9330102886046322,330.33600000000007,"[-6.98, -6.664, -6.654, -6.4, -6.392, -6.283, -6.282, -6.155, -6.13, -6.069, -5.843, -5.772, -5.742, -5.723, -5.704, -5.679, -5.64, -5.597, -5.566, -5.453]",cocount
COc1cc(OC)c2c(c1OC)O[C@@H]1c3ccc(O)cc3OC[C@H]21,CNP0173409.1_out_converted.sdf,0.9330102886046322,330.33600000000007,"[-6.819, -6.707, -6.487, -6.193, -6.121, -6.031, -6.013, -5.897, -5.863, -5.85, -5.847, -5.822, -5.785, -5.633, -5.576, -5.538, -5.527, -5.515, -5.509, -5.4]",cocount
COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(O)c3CN1CC2,CPD-20734_out_converted.sdf,0.9297533868642648,341.40700000000015,"[-7.935, -7.583, -7.203, -6.176, -6.062, -6.055, -5.923, -5.894, -5.892, -5.725, -5.711, -5.699, -5.656, -5.592, -5.566, -5.552, -5.482, -5.475, -5.436, -5.344]",plant
COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2,S-TETRAHYDROCOLUMBAMINE_out_converted.sdf,0.9297533868642648,341.40700000000015,"[-7.275, -6.935, -6.598, -6.538, -6.51, -6.391, -6.356, -6.264, -6.154, -6.079, -5.956, -5.894, -5.825, -5.789, -5.775, -5.705, -5.693, -5.693, -5.649, -5.615]",plant
COc1ccc2c(c1O)[C@H]1Cc3ccc(OC)c(OC)c3CN1CC2,CNP0104142.1_out_converted.sdf,0.9297533868642648,341.40700000000015,"[-7.622, -7.47, -6.842, -6.531, -6.462, -6.438, -6.387, -6.277, -6.27, -6.227, -6.176, -6.156, -6.094, -5.994, -5.988, -5.966, -5.953, -5.846, -5.841, -5.773]",cocount
COc1ccc([C@@H]2Oc3cc(O)cc(OC)c3C(=O)[C@H]2OC)cc1,CNP0424527.1_out_converted.sdf,0.9290163686103016,330.33600000000007,"[-7.741, -7.437, -7.428, -7.368, -7.225, -6.875, -6.824, -6.756, -6.653, -6.641, -6.555, -6.429, -6.409, -6.401, -6.389, -6.377, -6.343, -6.243, -6.181, -6.169]",cocount
COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(O)c3[C@H](C2)N1C,CNP0113977.1_out_converted.sdf,0.928713055701298,341.4070000000001,"[-8.065, -6.292, -6.179, -6.178, -6.16, -6.032, -5.958, -5.906, -5.892, -5.889, -5.869, -5.852, -5.834, -5.79, -5.733, -5.667, -5.624, -5.588, -5.514, -5.442]",cocount
COc1ccc([C@H]2CC(=O)c3c(OC)cc(O)cc3O2)c(OC)c1,CNP0331944.1_out_converted.sdf,0.928253146275264,330.33600000000007,"[-7.561, -7.551, -7.166, -7.062, -6.918, -6.788, -6.629, -6.618, -6.59, -6.554, -6.361, -6.312, -6.219, -6.196, -6.047, -5.933, -5.85, -5.8, -5.793, -5.751]",cocount
COc1c(O)c2c(c(OC)c1OC)O[C@@H](c1ccccc1)CC2=O,CNP0201419.1_out_converted.sdf,0.928253146275264,330.33600000000007,"[-7.636, -6.953, -6.943, -6.566, -6.445, -6.397, -6.318, -6.26, -6.234, -6.22, -6.108, -6.048, -5.889, -5.875, -5.858, -5.847, -5.833, -5.759, -5.751, -5.688]",cocount
COc1c(O)c2c(c(OC)c1OC)C(=O)C[C@H](c1ccccc1)O2,CNP0397304.1_out_converted.sdf,0.928253146275264,330.33599999999996,"[-7.717, -6.456, -6.401, -6.244, -6.052, -5.975, -5.925, -5.896, -5.702, -5.691, -5.675, -5.674, -5.656, -5.627, -5.604, -5.545, -5.545, -5.517, -5.509, -5.432]",cocount
COc1ccccc1[C@H]1CC(=O)c2c(OC)cc(O)c(OC)c2O1,CNP0379100.1_out_converted.sdf,0.928253146275264,330.33600000000007,"[-7.307, -7.092, -6.868, -6.832, -6.831, -6.605, -6.361, -6.308, -6.26, -6.245, -6.238, -6.015, -5.99, -5.761, -5.745, -5.742, -5.742, -5.726, -5.704, -5.653]",cocount
Cc1ccc(O)cc1CC[C@@H]1C(=O)CC[C@]2(C)C(=O)CC[C@@H]12,CPD-13708_out_converted.sdf,0.9276611191654786,300.398,"[-8.158, -8.041, -7.79, -7.693, -7.657, -7.618, -7.602, -7.518, -7.496, -7.468, -7.462, -7.417, -7.283, -7.256, -7.241, -7.213, -7.153, -7.03, -7.027, -6.886]",plant
COc1cc2c(c(O)c1OC)[C@@]13CC[C@@H](OC)C[C@@H]1N(CC3)C2,CNP0285736.1_out_converted.sdf,0.927195253178508,319.40100000000007,"[-6.864, -6.57, -6.378, -6.207, -6.197, -6.107, -5.994, -5.932, -5.876, -5.776, -5.775, -5.761, -5.693, -5.631, -5.617, -5.571, -5.545, -5.523, -5.494, -5.469]",cocount
COc1cc2c3c(c1OC)-c1cc(O)ccc1C[C@H]3N(C)CC2,CNP0181595.1_out_converted.sdf,0.9248746663925728,311.3810000000001,"[-7.066, -7.016, -6.727, -6.727, -6.557, -6.357, -6.32, -6.283, -6.254, -6.252, -6.241, -6.233, -6.035, -6.03, -6.015, -6.004, -5.979, -5.907, -5.885, -5.871]",cocount
COc1cc2c(cc1[C@H]1COc3cc(O)ccc3C1)OCO2,CNP0412522.2_out_converted.sdf,0.9239340896053212,300.31000000000006,"[-7.817, -7.692, -7.416, -7.279, -6.96, -6.88, -6.808, -6.699, -6.626, -6.524, -6.364, -6.313, -6.296, -6.241, -6.198, -6.179, -6.115, -6.078, -5.994, -5.881]",cocount
COc1ccc2c(c1)O[C@@H]1c3cc(OC)c(O)cc3OC[C@H]21,CNP0210135.1_out_converted.sdf,0.923602879469534,300.31000000000006,"[-7.268, -6.93, -6.917, -6.397, -6.342, -6.322, -6.303, -6.288, -6.055, -5.961, -5.879, -5.75, -5.739, -5.735, -5.729, -5.615, -5.556, -5.543, -5.48, -5.455]",cocount
COc1ccc2c(c1)OC[C@@H]1c3ccc(OC)c(O)c3O[C@H]21,CNP0424299.1_out_converted.sdf,0.923602879469534,300.31,"[-7.232, -6.89, -6.841, -6.324, -6.321, -6.156, -6.153, -6.152, -6.12, -6.079, -6.0, -5.987, -5.925, -5.911, -5.643, -5.571, -5.568, -5.555, -5.398]",cocount
COc1ccc2c(c1)OC[C@H]1c3c(O)cc(OC)cc3O[C@@H]21,CNP0149560.1_out_converted.sdf,0.923602879469534,300.31,"[-7.437, -7.338, -7.202, -7.101, -6.93, -6.766, -6.71, -6.637, -6.571, -6.288, -6.284, -6.136, -6.115, -6.108, -5.924, -5.847, -5.762, -5.711, -5.68, -5.644]",cocount
COc1cc2c(cc1OC)[C@@H]1Cc3ccc(O)c(OC)c3C[C@H]1CC2,CNP0420112.1_out_converted.sdf,0.9215354415743316,340.41900000000015,"[-6.677, -6.542, -6.466, -6.28, -6.227, -6.176, -6.153, -6.146, -6.045, -6.029, -5.999, -5.927, -5.913, -5.908, -5.899, -5.818, -5.764, -5.762, -5.72, -5.612]",cocount
COc1cc2c3c(c1OC)[C@@]1(C=CC(=O)C[C@@H]1OC)C[C@H]3NCC2,CNP0283330.1_out_converted.sdf,0.91999531788349,329.39600000000013,"[-7.536, -6.777, -6.667, -6.545, -6.509, -6.298, -6.252, -6.179, -6.034, -5.97, -5.919, -5.828, -5.815, -5.756, -5.615, -5.587, -5.567, -5.537, -5.498, -5.369]",cocount
COc1cc2c3c(c1OC)-c1cc4c(cc1C[C@H]3NCC2)OCO4,CNP0192368.2_out_converted.sdf,0.919970481487903,325.36400000000015,"[-8.245, -8.108, -7.944, -7.635, -7.176, -7.115, -7.099, -6.889, -6.853, -6.793, -6.744, -6.687, -6.602, -6.588, -6.563, -6.56, -6.41, -6.307, -6.268, -6.07]",cocount
COc1cc2c(cc1O)[C@H]1C=c3ccc(OC)c(OC)c3=CN1CC2,CNP0289062.0_out_converted.sdf,0.9195224662065916,339.39100000000013,"[-6.864, -6.471, -6.342, -6.166, -6.132, -6.11, -6.087, -5.984, -5.86, -5.834, -5.75, -5.731, -5.699, -5.645, -5.562, -5.483, -5.433, -5.432, -5.43, -5.42]",cocount
COc1cc2c(cc1O)CCN1C=c3c(OC)c(OC)ccc3=C[C@H]21,CNP0603596.0_out_converted.sdf,0.9195224662065916,339.391,"[-8.425, -7.275, -6.653, -6.172, -6.098, -6.067, -5.997, -5.992, -5.962, -5.958, -5.878, -5.802, -5.768, -5.758, -5.683, -5.637, -5.632, -5.612, -5.605, -5.517]",cocount
COc1cc2c(cc1OC)[C@H]1C=c3ccc(O)c(OC)c3=CN1CC2,CNP0076564.0_out_converted.sdf,0.9195224662065916,339.39100000000013,"[-8.332, -7.986, -7.639, -6.718, -6.457, -6.117, -5.988, -5.983, -5.931, -5.865, -5.862, -5.855, -5.834, -5.778, -5.759, -5.75, -5.709, -5.708, -5.679, -5.591]",cocount
COc1c2c(nc3occc13)C(=N)C[C@H]1CC(C)(C)C(=O)[C@@]21OC,CNP0424684.1_out_converted.sdf,0.915455348482482,328.36800000000005,"[-6.935, -6.562, -6.499, -6.314, -6.22, -6.145, -6.086, -6.062, -5.989, -5.878, -5.851, -5.811, -5.747, -5.611, -5.522, -5.484, -5.318, -5.27, -5.191, -5.161]",cocount
COc1ccc([C@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc1,CPD-7080_out_converted.sdf,0.9145189182386708,285.275,"[-7.485, -7.434, -7.297, -7.294, -7.233, -7.183, -7.174, -7.167, -7.137, -6.738, -6.584, -6.379, -6.337, -6.331, -6.191, -5.97, -5.866, -5.841, -5.837, -5.751]",plant
COc1cc2c(cc1OC)[C@@H]1C(C)=c3ccc(O)c(OC)c3=CN1CC2,CNP0076741.0_out_converted.sdf,0.913975154578268,353.4180000000001,"[-7.459, -6.563, -6.537, -6.462, -6.445, -6.423, -6.279, -6.185, -6.093, -5.896, -5.852, -5.85, -5.847, -5.834, -5.828, -5.827, -5.792, -5.717, -5.674, -5.48]",cocount
COc1cc2c(cc1O)CCN1C=c3c(OC)c(OC)ccc3=C(C)[C@@H]21,CNP0485376.0_out_converted.sdf,0.913975154578268,353.41800000000006,"[-8.568, -7.951, -7.525, -7.056, -6.754, -6.424, -6.399, -6.368, -6.287, -6.067, -5.926, -5.925, -5.892, -5.891, -5.885, -5.822, -5.811, -5.801, -5.763, -5.701]",cocount
COc1cc2c(cc1OC)[C@@H]1C(C)=c3ccc(OC)c(O)c3=CN1CC2,CNP0549196.0_out_converted.sdf,0.913975154578268,353.4180000000001,"[-8.184, -7.834, -7.06, -6.653, -6.392, -6.218, -6.202, -6.192, -6.041, -5.946, -5.854, -5.813, -5.811, -5.79, -5.74, -5.733, -5.699, -5.63, -5.623, -5.565]",cocount
CCO[C@H]1CN2CCc3c([nH]c4ccccc34)CC[C@]3(CCO[C@H]13)C2,CNP0198560.1_out_converted.sdf,0.9124703716517584,340.4670000000002,"[-5.853, -5.475, -5.213, -5.192, -5.19, -5.118, -5.022, -5.012, -4.986, -4.976, -4.889, -4.612, -4.564, -4.548, -4.546, -4.536, -4.529, -4.35, -4.315, -4.254]",cocount
COc1ccc([C@@H]2COc3c(ccc(OC)c3O)C2)c(O)c1,CNP0426613.1_out_converted.sdf,0.9122385979722372,302.326,"[-7.132, -7.053, -6.908, -6.783, -6.411, -6.349, -6.271, -6.223, -6.134, -5.904, -5.852, -5.848, -5.792, -5.791, -5.679, -5.678, -5.521, -5.521, -5.474, -5.403]",cocount
COc1cc(O)c([C@H]2COc3cc(O)ccc3C2)cc1OC,CNP0422918.2_out_converted.sdf,0.9122385979722372,302.326,"[-7.747, -7.408, -6.711, -6.659, -6.397, -6.268, -6.176, -6.043, -5.99, -5.955, -5.879, -5.877, -5.863, -5.721, -5.677, -5.543, -5.537, -5.532, -5.521, -5.422]",cocount
COc1ccc(CC[C@H]2c3cc(OC)c(O)cc3CCN2C)cc1,CNP0424671.1_out_converted.sdf,0.9114436270914216,327.4240000000001,"[-7.239, -6.941, -6.523, -6.498, -6.476, -6.429, -6.406, -6.36, -6.342, -6.333, -6.278, -6.266, -6.167, -6.161, -6.141, -6.1, -6.016, -6.014, -5.934, -5.926]",cocount
COc1ccc(C[C@@H]2NCCc3ccc(OC)c(O)c32)cc1,CNP0222826.1_out_converted.sdf,0.91127864235933,299.37,"[-6.814, -6.777, -6.727, -6.653, -6.553, -6.545, -6.523, -6.511, -6.48, -6.377, -6.286, -6.22, -6.215, -6.196, -6.177, -6.047, -5.945, -5.945, -5.842, -5.822]",cocount
COc1cc2c(cc1OC)[C@H](Cc1cccc(O)c1)NCC2,CNP0115765.1_out_converted.sdf,0.91127864235933,299.37000000000006,"[-7.22, -7.107, -7.069, -6.995, -6.828, -6.807, -6.797, -6.676, -6.466, -6.429, -6.399, -6.335, -6.271, -6.236, -6.16, -6.152, -6.148, -6.142, -6.122, -5.988]",cocount
COc1c2c(c(C(=O)O)c3c1[C@H](OC)O[C@H](OC)C3)CC(C)(C)C2,CNP0275723.1_out_converted.sdf,0.911149923012845,336.3840000000001,"[-7.323, -7.298, -7.175, -7.174, -6.691, -6.463, -6.195, -6.114, -6.076, -6.01, -5.989, -5.988, -5.962, -5.936, -5.87, -5.853, -5.849, -5.759, -5.705, -5.563]",cocount
COc1cc(OC)c2c(c1C)O[C@H](c1ccc(O)cc1)[C@@H](O)C2,CNP0160341.1_out_converted.sdf,0.9111402182003228,316.35300000000007,"[-7.227, -7.146, -6.852, -6.591, -6.374, -6.213, -5.945, -5.935, -5.92, -5.842, -5.782, -5.691, -5.662, -5.652, -5.647, -5.597, -5.533, -5.528, -5.504, -5.479]",cocount
CC[C@]12CCCN[C@H]1n1c(c(CCO)c3ccccc31)CC2,CNP0304248.1_out_converted.sdf,0.911048753650688,298.43000000000006,"[-7.209, -7.202, -7.105, -6.856, -6.848, -6.734, -6.641, -6.61, -6.562, -6.556, -6.531, -6.465, -6.413, -6.379, -6.368, -6.272, -6.261, -6.242, -6.241, -6.178]",cocount
COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc3c(c2)OCO3)ccc1O,CPD-8921_out_converted.sdf,0.9109970994259012,356.3740000000001,"[-8.845, -8.67, -8.424, -7.528, -7.388, -7.371, -7.348, -7.198, -7.152, -7.071, -7.063, -6.924, -6.866, -6.852, -6.802, -6.708, -6.538, -6.474, -6.47, -6.376]",plant
COc1ccc2c(c1OC)Oc1c(OC)ccc3c1[C@@H](C2)N(C)C[C@@H]3O,CNP0380069.1_out_converted.sdf,0.910965252490611,357.4060000000001,"[-6.02, -5.982, -5.112, -4.979, -4.966, -4.702, -4.68, -4.656, -4.643, -4.59, -4.555, -4.542, -4.521, -4.498, -4.49, -4.471, -4.442, -4.362, -4.343, -4.321]",cocount
COc1c(C)c2c(c(O)c1CO)C(=O)C[C@H](c1ccccc1)O2,CNP0406085.1_out_converted.sdf,0.9107815962767968,314.337,"[-7.849, -7.324, -7.026, -6.855, -6.599, -6.524, -6.498, -6.436, -6.363, -6.312, -6.156, -6.152, -5.969, -5.942, -5.929, -5.917, -5.885, -5.839, -5.791, -5.66]",cocount
COc1c(O)ccc([C@H]2C=Cc3cc(O)ccc3O2)c1OC,CNP0163049.2_out_converted.sdf,0.9103123119565484,300.31000000000006,"[-7.688, -7.35, -7.003, -6.998, -6.896, -6.712, -6.53, -6.457, -6.363, -6.361, -6.348, -6.31, -6.293, -6.117, -6.115, -6.079, -6.077, -5.958, -5.942, -5.854]",cocount
CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CCN(C2)[C@@H]13,CNP0360043.6_out_converted.sdf,0.909896699822341,310.44100000000003,"[-6.052, -5.902, -5.883, -5.872, -5.839, -5.776, -5.752, -5.663, -5.624, -5.587, -5.465, -5.461, -5.43, -5.429, -5.4, -5.348, -5.077, -5.07, -5.061, -5.018]",cocount
CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN(C2)[C@@H]13,CNP0171793.5_out_converted.sdf,0.909896699822341,310.44100000000003,"[-6.861, -6.322, -6.07, -5.899, -5.756, -5.725, -5.689, -5.521, -5.421, -5.407, -5.403, -5.339, -5.326, -5.294, -5.284, -5.272, -5.248, -5.221, -5.204, -5.186]",cocount
COc1cc2c(cc1O)CCN(C)[C@H]2CCc1ccc(O)cc1,CNP0424729.1_out_converted.sdf,0.9094479624747588,313.397,"[-6.956, -6.859, -6.815, -6.815, -6.716, -6.714, -6.551, -6.463, -6.425, -6.415, -6.303, -6.3, -6.199, -6.137, -6.068, -6.052, -5.978, -5.967, -5.954, -5.896]",cocount
C[C@@H]1CC[C@@]2(C)[C@H](C[C@@H](O)C(=O)[C@H]2C)[C@@]1(C)CCc1ccoc1,CNP0424846.1_out_converted.sdf,0.906561518193143,318.457,"[-6.864, -6.659, -6.605, -6.565, -6.521, -6.502, -6.38, -6.372, -6.31, -6.284, -6.244, -6.175, -6.156, -6.12, -6.062, -6.025, -6.02, -5.964, -5.96, -5.896]",cocount
CN1C(=O)[C@H](O)[C@H](c2ccccc2)[C@H]1[C@@H](O)c1ccccc1,CNP0284948.14_out_converted.sdf,0.9063756845751868,297.35400000000004,"[-7.485, -7.446, -7.402, -7.284, -7.228, -7.078, -7.072, -6.954, -6.914, -6.893, -6.804, -6.801, -6.61, -6.458, -6.411, -6.401, -6.303, -6.267, -6.239, -6.19]",cocount
CN1C(=O)[C@H](O)[C@@H](c2ccccc2)[C@H]1[C@H](O)c1ccccc1,CNP0284948.8_out_converted.sdf,0.9063756845751868,297.35400000000004,"[-7.637, -6.842, -6.727, -6.726, -6.554, -6.532, -6.439, -6.38, -6.369, -6.293, -6.286, -6.282, -6.253, -6.246, -6.227, -6.188, -6.117, -6.081, -6.065, -5.998]",cocount
CC[C@@H]1C[C@H]2C[C@H]3[C@@H]1N(CC[C@@]31Nc3ccc(OC)cc3C1=O)C2,CNP0149072.1_out_converted.sdf,0.9061889044319392,326.4400000000001,"[-7.495, -7.234, -7.217, -7.179, -7.059, -6.94, -6.929, -6.868, -6.55, -6.368, -6.296, -6.296, -6.178, -6.166, -6.145, -6.102, -6.079, -6.038, -6.03, -5.978]",cocount
COc1ccccc1[C@H]1CC(=O)c2c(O)cc(O)c(OC)c2O1,CNP0303515.2_out_converted.sdf,0.9054655542349797,316.3090000000001,"[-8.052, -7.959, -7.784, -7.522, -7.153, -7.094, -6.942, -6.797, -6.794, -6.725, -6.676, -6.606, -6.479, -6.452, -6.414, -6.407, -6.358, -6.348, -6.194, -6.046]",cocount
COc1cc(O)c2c(c1)O[C@@H](c1ccc(OC)c(O)c1)CC2=O,CNP0222941.2_out_converted.sdf,0.9054655542349797,316.3090000000001,"[-7.802, -7.762, -7.645, -7.549, -7.319, -7.016, -6.705, -6.64, -6.268, -6.244, -6.174, -6.169, -6.081, -5.988, -5.927, -5.869, -5.771, -5.757, -5.75, -5.678]",cocount
COc1ccc([C@H]2CC(=O)c3c(O)cc(OC)cc3O2)c(O)c1,CNP0374343.1_out_converted.sdf,0.9054655542349797,316.309,"[-7.791, -7.734, -7.687, -7.511, -7.387, -6.938, -6.814, -6.746, -6.708, -6.69, -6.595, -6.391, -6.36, -6.267, -6.24, -6.222, -6.2, -6.061, -6.016, -5.957]",cocount
COc1cc([C@@H]2O[C@@H](c3ccc4c(c3)OCO4)[C@H](C)[C@H]2C)ccc1O,CNP0150015.10_out_converted.sdf,0.90517401654635,342.3910000000001,"[-8.511, -7.919, -7.605, -7.485, -7.467, -7.416, -7.299, -7.136, -7.059, -7.027, -6.989, -6.903, -6.899, -6.825, -6.793, -6.767, -6.765, -6.687, -6.655, -6.647]",cocount
COc1cc([C@H]2O[C@H](c3ccc4c(c3)OCO4)[C@H](C)[C@@H]2C)ccc1O,CNP0150015.9_out_converted.sdf,0.90517401654635,342.3910000000001,"[-8.412, -7.997, -7.831, -7.508, -7.261, -7.22, -7.163, -7.156, -7.11, -6.985, -6.871, -6.845, -6.815, -6.81, -6.792, -6.781, -6.768, -6.678, -6.652, -6.649]",cocount
COc1cc([C@@H]2O[C@H](c3ccc4c(c3)OCO4)[C@H](C)[C@@H]2C)ccc1O,CNP0150015.8_out_converted.sdf,0.90517401654635,342.3910000000001,"[-7.595, -7.014, -6.983, -6.937, -6.935, -6.834, -6.763, -6.742, -6.689, -6.645, -6.504, -6.491, -6.49, -6.35, -6.33, -6.31, -6.284, -6.28, -6.269, -6.206]",cocount
COc1c(C(C)C)cc2c(=O)cc3c(cc2c1OC)C=C[C@H](O)C3(C)C,CNP0195084.2_out_converted.sdf,0.9048969101198878,354.446,"[-6.937, -6.876, -6.597, -6.523, -6.499, -6.497, -6.448, -6.415, -6.341, -6.303, -6.296, -6.223, -6.203, -6.177, -6.106, -6.056, -6.02, -5.933, -5.926, -5.913]",cocount
COc1cc([C@@H]2COc3cc(O)ccc3C2=O)cc(OC)c1O,CNP0262713.1_out_converted.sdf,0.904629242436632,316.3090000000001,"[-7.915, -7.88, -7.463, -7.382, -7.257, -7.228, -7.204, -7.203, -6.953, -6.853, -6.848, -6.606, -6.565, -6.522, -6.444, -6.431, -6.329, -6.314, -6.089, -6.086]",cocount
COc1cc2c(c(O)c1C1=CC(=O)CC1)[C@@H]1C=CO[C@@H]1O2,CNP0424844.1_out_converted.sdf,0.9045101956373716,286.283,"[-7.241, -7.172, -6.874, -6.655, -6.481, -6.249, -6.178, -6.004, -5.989, -5.963, -5.926, -5.909, -5.892, -5.872, -5.856, -5.599, -5.526, -5.525, -5.495, -5.385]",cocount
COc1cc2c(cc1O)CCN(C)[C@H]2Cc1ccc(OC)c(OC)c1,CNP0291710.1_out_converted.sdf,0.9035030096424904,343.4230000000001,"[-7.255, -6.944, -6.932, -6.801, -6.795, -6.691, -6.531, -6.5, -6.407, -6.357, -6.322, -6.272, -6.25, -6.177, -6.167, -6.148, -6.078, -6.057, -6.032, -5.942]",cocount
COc1ccccc1/C=C/C[C@]1(O)C=CC(=O)CC1,CNP0318887.2_out_converted.sdf,0.90290500888075,258.317,"[-6.736, -6.663, -6.633, -6.598, -6.507, -6.478, -6.469, -6.457, -6.433, -6.412, -6.38, -6.378, -6.352, -6.337, -6.3, -6.263, -6.257, -6.21, -6.204, -6.105]",cocount
COc1cc(O)c2c(c1)O[C@H]1COc3cc(OC)c(OC)cc3[C@H]1C2=O,CNP0166204.1_out_converted.sdf,0.9025430335273044,358.3460000000001,"[-8.003, -6.937, -6.304, -6.292, -6.21, -6.077, -5.863, -5.857, -5.84, -5.816, -5.727, -5.724, -5.697, -5.659, -5.65, -5.622, -5.542, -5.532, -5.512, -5.4]",cocount
COc1ccc2c3c([nH]c2c1)[C@@H]1C[C@H]2C(C(C)=O)=COC[C@H]2[C@H](C3)N1C,CNP0278442.1_out_converted.sdf,0.9016816306659314,352.43400000000014,"[-7.56, -7.283, -6.91, -6.724, -6.601, -6.563, -6.545, -6.409, -6.401, -6.372, -6.365, -6.354, -6.329, -6.312, -6.218, -6.16, -6.151, -6.125, -6.098, -5.959]",cocount
COc1cc(OC)c2c(c1)O[C@@H](c1ccc(O)cc1)[C@H](O)C2=O,CNP0341956.2_out_converted.sdf,0.9016685532002444,316.3090000000001,"[-7.74, -7.731, -7.299, -7.269, -6.68, -6.47, -6.196, -6.075, -6.021, -5.959, -5.937, -5.936, -5.859, -5.691, -5.66, -5.637, -5.558, -5.51, -5.488, -5.376]",cocount
COc1ccc([C@H]2Oc3cc(OC)cc(O)c3C(=O)[C@H]2O)cc1,CNP0156249.1_out_converted.sdf,0.9016685532002444,316.309,"[-7.957, -7.217, -7.149, -7.096, -6.982, -6.794, -6.785, -6.606, -6.518, -6.45, -6.401, -6.217, -6.207, -6.084, -6.06, -5.819, -5.812, -5.72, -5.644, -5.592]",cocount
COc1ccc2c(c1)[C@@H](Cc1ccc(O)cc1)NCC2,CNP0076917.1_out_converted.sdf,0.8999884696545932,269.344,"[-7.42, -7.248, -7.166, -6.852, -6.774, -6.766, -6.726, -6.671, -6.598, -6.553, -6.439, -6.419, -6.417, -6.396, -6.39, -6.385, -6.337, -6.264, -6.244, -6.171]",cocount
CCC[S@](=O)c1ccc2nc(NC(=O)OC)[nH]c2c1,ALBENDAZOLE-S-OXIDE_out_converted.sdf,0.8999360171265322,281.337,"[-7.125, -6.655, -6.341, -6.328, -6.237, -6.233, -6.187, -6.179, -6.169, -6.029, -5.955, -5.905, -5.894, -5.846, -5.824, -5.798, -5.709, -5.663, -5.462, -5.415]",plant
COc1cc2c(cc1O)CCN(Cc1ccc(OC)c(OC)c1)[C@@H]2C,CNP0424226.1_out_converted.sdf,0.8998557871619125,343.42300000000006,"[-8.201, -7.661, -7.455, -7.387, -7.37, -7.275, -7.24, -6.982, -6.924, -6.541, -6.421, -6.373, -6.314, -6.267, -6.179, -6.173, -6.147, -6.137, -6.136, -6.105]",cocount
COC1=C[C@@]23CCN(C)[C@@H](Cc4cc(OC)c(O)cc42)C3=CC1=O,CNP0125209.2_out_converted.sdf,0.8994639957005788,327.3800000000001,"[-6.888, -6.871, -6.644, -6.497, -6.444, -6.378, -6.3, -6.15, -6.116, -6.11, -6.004, -5.987, -5.897, -5.805, -5.802, -5.792, -5.772, -5.728, -5.689, -5.677]",cocount
COC1=C[C@@]23CCN(C)[C@@H](Cc4ccc(OC)c(O)c42)[C@@H]3CC1=O,CNP0112861.5_out_converted.sdf,0.8994421523150167,329.39600000000013,"[-7.591, -7.467, -7.303, -7.061, -6.985, -6.899, -6.857, -6.765, -6.575, -6.55, -6.547, -6.505, -6.467, -6.398, -6.281, -6.242, -6.138, -6.112, -6.053, -5.954]",cocount
COc1ccc2c(c1OC)OC[C@@H]1c3cc(O)c(OC)c(OC)c3O[C@H]21,CNP0115074.1_out_converted.sdf,0.8980145942461024,360.36200000000014,"[-6.659, -6.29, -6.143, -6.1, -5.971, -5.818, -5.813, -5.73, -5.628, -5.581, -5.572, -5.462, -5.46, -5.431, -5.403, -5.373, -5.373, -5.317, -5.314, -5.313]",cocount
COc1c(O)cc2c(c1OC)OC[C@@H]1c3cc4c(cc3O[C@H]21)OCO4,CNP0114303.2_out_converted.sdf,0.8975645688161473,344.3190000000001,"[-6.47, -6.462, -6.408, -6.34, -6.264, -6.25, -6.229, -6.138, -6.069, -6.033, -5.983, -5.962, -5.706, -5.348, -5.316, -5.245, -5.212, -5.179, -5.165, -5.132]",cocount
COc1ccc2c(c1)OC[C@H](c1cc(O)c(OC)c(O)c1OC)C2,CNP0216523.1_out_converted.sdf,0.8963952463126063,332.3520000000001,"[-7.31, -6.741, -6.616, -6.598, -6.548, -6.215, -6.205, -6.196, -6.17, -6.065, -6.045, -5.963, -5.962, -5.882, -5.665, -5.647, -5.62, -5.551, -5.545, -5.529]",cocount
COC1=CC(=O)C=C(C)[C@]12Oc1cc(OC)cc(O)c1C2=O,CPD-17799_out_converted.sdf,0.8963570664162726,302.28200000000004,"[-6.668, -6.373, -6.322, -6.152, -6.022, -5.957, -5.836, -5.83, -5.755, -5.747, -5.716, -5.699, -5.669, -5.648, -5.602, -5.598, -5.561, -5.48, -5.465, -5.408]",plant
COc1cc([C@H]2COCO[C@H]2c2ccc(O)c(OC)c2)ccc1O,CNP0147431.3_out_converted.sdf,0.8962700546240339,332.35200000000003,"[-7.383, -6.813, -6.777, -6.458, -6.404, -6.402, -6.375, -6.36, -6.324, -6.294, -6.279, -6.251, -6.23, -6.199, -6.167, -6.105, -6.058, -5.92, -5.9, -5.846]",cocount
COC(=O)N1CCc2cc(OC)c(OC)c3c2[C@H]1Cc1ccc(O)cc1-3,CNP0150434.2_out_converted.sdf,0.895188750986352,355.3900000000001,"[-6.979, -6.805, -6.593, -6.421, -6.388, -6.174, -6.127, -6.071, -6.037, -5.987, -5.984, -5.954, -5.893, -5.876, -5.845, -5.836, -5.78, -5.779, -5.748, -5.694]",cocount
COC(=O)N1CCc2cc(OC)c(OC)c3c2[C@@H]1Cc1ccc(O)cc1-3,CNP0150434.1_out_converted.sdf,0.895188750986352,355.3900000000001,"[-7.134, -6.725, -6.601, -6.588, -6.523, -6.401, -6.399, -6.339, -6.291, -6.095, -6.088, -5.993, -5.991, -5.968, -5.876, -5.866, -5.83, -5.81, -5.777, -5.716]",cocount
COc1cc2c(cc1OC)[C@@H]1Oc3cc4c(cc3[C@]1(O)CO2)OCO4,CNP0104094.2_out_converted.sdf,0.8944262085981054,344.31900000000013,"[-7.919, -7.322, -6.896, -6.565, -6.535, -6.339, -6.235, -6.085, -6.079, -6.002, -5.899, -5.752, -5.663, -5.651, -5.641, -5.639, -5.547, -5.546, -5.485, -5.429]",cocount
COc1ccc2c(c1OC)C[C@H]1c3c(cc4c(c3-2)OCO4)[C@H](O)CN1C,CNP0260126.2_out_converted.sdf,0.8937924873049464,355.3900000000001,"[-6.604, -6.573, -6.522, -6.511, -6.352, -6.323, -6.248, -6.222, -6.142, -6.113, -6.042, -6.041, -5.994, -5.905, -5.876, -5.836, -5.829, -5.792, -5.757, -5.695]",cocount
COc1ccc2c(c1OC)[C@H](O)[C@@H]1c3c(cc4c(c3-2)OCO4)CCN1C,CNP0120926.1_out_converted.sdf,0.8937924873049464,355.39000000000016,"[-7.89, -7.505, -7.421, -7.035, -6.884, -6.37, -6.31, -6.289, -6.274, -6.224, -6.16, -6.158, -6.131, -6.115, -6.098, -6.076, -6.057, -6.042, -6.01, -5.926]",cocount
COc1cc2c(cc1OC)[C@@H](O)[C@H]1c3c(cc4c(c3-2)OCO4)CCN1C,CNP0236390.1_out_converted.sdf,0.8937924873049464,355.39000000000016,"[-7.748, -7.075, -6.533, -6.415, -6.407, -6.388, -6.385, -6.222, -6.186, -6.175, -6.099, -6.042, -5.986, -5.978, -5.972, -5.939, -5.926, -5.856, -5.846, -5.728]",cocount
COc1cc2c(cc1OC)[C@H]1Cc3c(cc(O)c4c3OCO4)[C@@H](C2)N1C,CNP0425502.1_out_converted.sdf,0.8937558749398403,355.3900000000001,"[-7.987, -7.325, -7.066, -6.673, -6.601, -6.543, -6.509, -6.351, -6.131, -6.13, -6.077, -6.073, -6.034, -6.019, -5.963, -5.861, -5.788, -5.762, -5.704]",cocount
CCO[C@@H]1c2ccc(OC)c(O)c2[C@]23CC=C(OC)C[C@H]2[C@H]1N(C)CC3,CNP0424101.1_out_converted.sdf,0.8931773242161629,359.4660000000001,"[-6.722, -6.653, -6.415, -6.405, -6.247, -6.186, -6.143, -6.109, -6.043, -6.015, -5.946, -5.93, -5.893, -5.887, -5.867, -5.839, -5.802, -5.761, -5.718, -5.658]",cocount
COC1=CC(=O)C=C(C)[C@]12Oc1c(Cl)c(OC)cc(O)c1C2=O,CPD-17792_out_converted.sdf,0.8928370432348474,336.72700000000003,"[-6.805, -6.211, -6.026, -6.01, -6.005, -5.987, -5.894, -5.731, -5.718, -5.716, -5.712, -5.667, -5.638, -5.579, -5.537, -5.517, -5.434, -5.39, -5.305, -5.284]",plant
COC/C=C\c1ccc2c(c1)C[C@H](O)C(C)(C)O2,CNP0275399.1_out_converted.sdf,0.8924867976384475,248.32199999999995,"[-5.995, -5.96, -5.794, -5.76, -5.758, -5.743, -5.738, -5.709, -5.637, -5.568, -5.375, -5.346, -5.287, -5.264, -5.2, -5.199, -5.149, -5.142, -5.128, -5.019]",cocount
COc1ccc2[nH]c3c(c2c1)CCN1C[C@H]2C[C@H]([C@@H](C)O)[C@@H]1[C@H]3C2,CNP0199897.2_out_converted.sdf,0.8920003587902388,326.44000000000005,"[-7.305, -5.67, -5.659, -5.569, -5.489, -5.42, -5.327, -5.325, -5.116, -5.062, -5.023, -4.91, -4.908, -4.84, -4.791, -4.765, -4.754, -4.705, -4.637, -4.547]",cocount
CCOC(=O)Nc1cccc2c1CN(C)C[C@@H]2c1ccc(Cl)cc1,CNP0410694.1_out_converted.sdf,0.8917732547091357,344.842,"[-7.003, -6.871, -6.769, -6.763, -6.703, -6.666, -6.648, -6.625, -6.555, -6.505, -6.236, -6.189, -6.148, -6.095, -5.933, -5.91, -5.909, -5.891, -5.881, -5.755]",cocount
C[C@@H](O)C1=CN2[C@H]3C[C@@H]1[C@@H](CO)[C@@H]2Cc1c3n(C)c2ccccc12,CNP0108519.2_out_converted.sdf,0.8914344658687249,324.42400000000004,"[-7.319, -7.122, -7.062, -7.013, -6.833, -6.458, -6.45, -6.447, -6.4, -6.206, -6.206, -6.199, -6.171, -6.106, -6.039, -6.037, -5.983, -5.967, -5.957, -5.919]",cocount
1 smiles filename qed molecular_weight vina_scores source
2 COc1cc2c(c(OC)c1O)C(=O)C[C@H](c1ccccc1)O2 CNP0367149.1_out_converted.sdf 0.9431599110333964 300.31 [-7.357, -7.17, -6.54, -6.441, -6.359, -6.296, -6.178, -6.126, -6.033, -5.968, -5.912, -5.858, -5.726, -5.649, -5.536, -5.519, -5.513, -5.51, -5.463, -5.44] cocount
3 COc1ccc2c(c1OC)O[C@@H](c1ccc(O)cc1)CC2=O CNP0298859.1_out_converted.sdf 0.9431599110333964 300.31000000000006 [-7.748, -6.979, -6.887, -6.845, -6.839, -6.716, -6.485, -6.482, -6.41, -6.342, -6.313, -6.196, -6.176, -6.132, -6.106, -6.061, -5.99, -5.983, -5.974, -5.953] cocount
4 N#Cc1ccc2c(c1)CO[C@@]2(CCCN)c1ccc(F)cc1 C16609_out_converted.sdf 0.9421342055973712 296.34499999999997 [-7.071, -6.937, -6.855, -6.722, -6.574, -6.41, -6.385, -6.313, -6.309, -6.301, -6.291, -6.259, -6.167, -6.132, -5.995, -5.978, -5.958, -5.933, -5.875, -5.842] plant
5 COc1ccc2c(c1)OC[C@H](c1ccc(O)cc1OC)C2 CNP0137324.1_out_converted.sdf 0.9414209547334292 286.32700000000006 [-6.741, -6.67, -6.582, -6.55, -6.365, -6.329, -6.309, -6.072, -6.067, -6.034, -6.029, -5.973, -5.927, -5.844, -5.83, -5.757, -5.743, -5.637, -5.609, -5.504] cocount
6 COc1ccc(C[C@@H]2NC(=O)c3ccccc3N2C)cc1 CNP0281452.1_out_converted.sdf 0.93987547399675 282.343 [-7.3, -7.222, -7.136, -7.07, -6.974, -6.902, -6.532, -6.524, -6.506, -6.405, -6.401, -6.369, -6.325, -6.3, -6.245, -6.2, -6.184, -6.17, -6.128, -6.117] cocount
7 N#Cc1ccc2c(c1)CO[C@]2(CCC(=O)O)c1ccc(F)cc1 C16610_out_converted.sdf 0.9398645104928156 311.31199999999995 [-7.327, -7.291, -6.985, -6.982, -6.958, -6.936, -6.854, -6.843, -6.705, -6.683, -6.677, -6.671, -6.629, -6.613, -6.592, -6.563, -6.479, -6.406, -6.359, -6.345] plant
8 COc1ccc2c(c1)OC=C(c1ccc(OC)c(OC)c1)[C@H]2O CNP0079565.2_out_converted.sdf 0.939078436461024 314.33700000000005 [-7.658, -7.365, -7.079, -6.771, -6.603, -6.22, -6.201, -6.113, -6.026, -5.987, -5.961, -5.948, -5.89, -5.864, -5.83, -5.771, -5.684, -5.64, -5.621, -5.556] cocount
9 COc1ccc2c(c1)OC=C(c1ccc(OC)c(OC)c1)[C@@H]2O CNP0079565.1_out_converted.sdf 0.939078436461024 314.33700000000005 [-7.703, -7.431, -6.93, -6.879, -6.43, -6.285, -6.119, -5.878, -5.85, -5.813, -5.776, -5.673, -5.584, -5.519, -5.518, -5.481, -5.471, -5.443, -5.434, -5.411] cocount
10 COc1ccc2c(c1)[C@H](Cc1ccc(O)cc1)N(C)CC2 CNP0164806.1_out_converted.sdf 0.9388425776825406 283.37100000000004 [-7.252, -7.162, -7.027, -6.853, -6.765, -6.741, -6.676, -6.623, -6.618, -6.618, -6.545, -6.529, -6.518, -6.515, -6.476, -6.397, -6.326, -6.289, -6.162, -6.153] cocount
11 COc1cc2c(cc1O)CCN(Cc1ccc3c(c1)OCO3)[C@@H]2C CNP0311505.1_out_converted.sdf 0.9377002937131602 327.38000000000005 [-7.864, -7.623, -7.62, -7.38, -7.256, -7.192, -7.069, -6.763, -6.722, -6.711, -6.71, -6.645, -6.638, -6.625, -6.6, -6.591, -6.436, -6.432, -6.423, -6.374] cocount
12 COc1ccc(C[C@@]2(O)COc3cc(OC)ccc3C2=O)cc1 CNP0359807.1_out_converted.sdf 0.9374977190740028 314.33700000000005 [-7.29, -7.077, -7.05, -6.619, -6.538, -6.444, -6.401, -6.306, -6.272, -6.269, -6.257, -6.145, -6.108, -6.086, -6.06, -6.051, -6.044, -6.028, -5.94, -5.892] cocount
13 CC(C)[C@@H](O)CC[C@@]1(C)C=Cc2c(c3ccccc3n(C)c2=O)O1 CNP0127888.2_out_converted.sdf 0.9348939240149629 327.4240000000001 [-7.393, -7.334, -7.306, -7.16, -7.107, -6.982, -6.926, -6.844, -6.821, -6.819, -6.813, -6.727, -6.683, -6.657, -6.544, -6.303, -6.296, -6.273, -6.225, -6.132] cocount
14 COc1c(C)c2c(c(OC)c1CO)C(=O)C[C@H](c1ccccc1)O2 CNP0194548.1_out_converted.sdf 0.9334354446474636 328.364 [-7.653, -6.808, -6.505, -6.444, -6.417, -6.341, -6.185, -6.086, -6.079, -6.023, -5.972, -5.968, -5.899, -5.816, -5.815, -5.814, -5.62, -5.506, -5.475, -5.434] cocount
15 COc1ccc2c(c1O)OC[C@@H]1c3ccc(OC)c(OC)c3O[C@H]21 CNP0182058.1_out_converted.sdf 0.9330102886046322 330.33600000000007 [-6.98, -6.664, -6.654, -6.4, -6.392, -6.283, -6.282, -6.155, -6.13, -6.069, -5.843, -5.772, -5.742, -5.723, -5.704, -5.679, -5.64, -5.597, -5.566, -5.453] cocount
16 COc1cc(OC)c2c(c1OC)O[C@@H]1c3ccc(O)cc3OC[C@H]21 CNP0173409.1_out_converted.sdf 0.9330102886046322 330.33600000000007 [-6.819, -6.707, -6.487, -6.193, -6.121, -6.031, -6.013, -5.897, -5.863, -5.85, -5.847, -5.822, -5.785, -5.633, -5.576, -5.538, -5.527, -5.515, -5.509, -5.4] cocount
17 COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(O)c3CN1CC2 CPD-20734_out_converted.sdf 0.9297533868642648 341.40700000000015 [-7.935, -7.583, -7.203, -6.176, -6.062, -6.055, -5.923, -5.894, -5.892, -5.725, -5.711, -5.699, -5.656, -5.592, -5.566, -5.552, -5.482, -5.475, -5.436, -5.344] plant
18 COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2 S-TETRAHYDROCOLUMBAMINE_out_converted.sdf 0.9297533868642648 341.40700000000015 [-7.275, -6.935, -6.598, -6.538, -6.51, -6.391, -6.356, -6.264, -6.154, -6.079, -5.956, -5.894, -5.825, -5.789, -5.775, -5.705, -5.693, -5.693, -5.649, -5.615] plant
19 COc1ccc2c(c1O)[C@H]1Cc3ccc(OC)c(OC)c3CN1CC2 CNP0104142.1_out_converted.sdf 0.9297533868642648 341.40700000000015 [-7.622, -7.47, -6.842, -6.531, -6.462, -6.438, -6.387, -6.277, -6.27, -6.227, -6.176, -6.156, -6.094, -5.994, -5.988, -5.966, -5.953, -5.846, -5.841, -5.773] cocount
20 COc1ccc([C@@H]2Oc3cc(O)cc(OC)c3C(=O)[C@H]2OC)cc1 CNP0424527.1_out_converted.sdf 0.9290163686103016 330.33600000000007 [-7.741, -7.437, -7.428, -7.368, -7.225, -6.875, -6.824, -6.756, -6.653, -6.641, -6.555, -6.429, -6.409, -6.401, -6.389, -6.377, -6.343, -6.243, -6.181, -6.169] cocount
21 COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(O)c3[C@H](C2)N1C CNP0113977.1_out_converted.sdf 0.928713055701298 341.4070000000001 [-8.065, -6.292, -6.179, -6.178, -6.16, -6.032, -5.958, -5.906, -5.892, -5.889, -5.869, -5.852, -5.834, -5.79, -5.733, -5.667, -5.624, -5.588, -5.514, -5.442] cocount
22 COc1ccc([C@H]2CC(=O)c3c(OC)cc(O)cc3O2)c(OC)c1 CNP0331944.1_out_converted.sdf 0.928253146275264 330.33600000000007 [-7.561, -7.551, -7.166, -7.062, -6.918, -6.788, -6.629, -6.618, -6.59, -6.554, -6.361, -6.312, -6.219, -6.196, -6.047, -5.933, -5.85, -5.8, -5.793, -5.751] cocount
23 COc1c(O)c2c(c(OC)c1OC)O[C@@H](c1ccccc1)CC2=O CNP0201419.1_out_converted.sdf 0.928253146275264 330.33600000000007 [-7.636, -6.953, -6.943, -6.566, -6.445, -6.397, -6.318, -6.26, -6.234, -6.22, -6.108, -6.048, -5.889, -5.875, -5.858, -5.847, -5.833, -5.759, -5.751, -5.688] cocount
24 COc1c(O)c2c(c(OC)c1OC)C(=O)C[C@H](c1ccccc1)O2 CNP0397304.1_out_converted.sdf 0.928253146275264 330.33599999999996 [-7.717, -6.456, -6.401, -6.244, -6.052, -5.975, -5.925, -5.896, -5.702, -5.691, -5.675, -5.674, -5.656, -5.627, -5.604, -5.545, -5.545, -5.517, -5.509, -5.432] cocount
25 COc1ccccc1[C@H]1CC(=O)c2c(OC)cc(O)c(OC)c2O1 CNP0379100.1_out_converted.sdf 0.928253146275264 330.33600000000007 [-7.307, -7.092, -6.868, -6.832, -6.831, -6.605, -6.361, -6.308, -6.26, -6.245, -6.238, -6.015, -5.99, -5.761, -5.745, -5.742, -5.742, -5.726, -5.704, -5.653] cocount
26 Cc1ccc(O)cc1CC[C@@H]1C(=O)CC[C@]2(C)C(=O)CC[C@@H]12 CPD-13708_out_converted.sdf 0.9276611191654786 300.398 [-8.158, -8.041, -7.79, -7.693, -7.657, -7.618, -7.602, -7.518, -7.496, -7.468, -7.462, -7.417, -7.283, -7.256, -7.241, -7.213, -7.153, -7.03, -7.027, -6.886] plant
27 COc1cc2c(c(O)c1OC)[C@@]13CC[C@@H](OC)C[C@@H]1N(CC3)C2 CNP0285736.1_out_converted.sdf 0.927195253178508 319.40100000000007 [-6.864, -6.57, -6.378, -6.207, -6.197, -6.107, -5.994, -5.932, -5.876, -5.776, -5.775, -5.761, -5.693, -5.631, -5.617, -5.571, -5.545, -5.523, -5.494, -5.469] cocount
28 COc1cc2c3c(c1OC)-c1cc(O)ccc1C[C@H]3N(C)CC2 CNP0181595.1_out_converted.sdf 0.9248746663925728 311.3810000000001 [-7.066, -7.016, -6.727, -6.727, -6.557, -6.357, -6.32, -6.283, -6.254, -6.252, -6.241, -6.233, -6.035, -6.03, -6.015, -6.004, -5.979, -5.907, -5.885, -5.871] cocount
29 COc1cc2c(cc1[C@H]1COc3cc(O)ccc3C1)OCO2 CNP0412522.2_out_converted.sdf 0.9239340896053212 300.31000000000006 [-7.817, -7.692, -7.416, -7.279, -6.96, -6.88, -6.808, -6.699, -6.626, -6.524, -6.364, -6.313, -6.296, -6.241, -6.198, -6.179, -6.115, -6.078, -5.994, -5.881] cocount
30 COc1ccc2c(c1)O[C@@H]1c3cc(OC)c(O)cc3OC[C@H]21 CNP0210135.1_out_converted.sdf 0.923602879469534 300.31000000000006 [-7.268, -6.93, -6.917, -6.397, -6.342, -6.322, -6.303, -6.288, -6.055, -5.961, -5.879, -5.75, -5.739, -5.735, -5.729, -5.615, -5.556, -5.543, -5.48, -5.455] cocount
31 COc1ccc2c(c1)OC[C@@H]1c3ccc(OC)c(O)c3O[C@H]21 CNP0424299.1_out_converted.sdf 0.923602879469534 300.31 [-7.232, -6.89, -6.841, -6.324, -6.321, -6.156, -6.153, -6.152, -6.12, -6.079, -6.0, -5.987, -5.925, -5.911, -5.643, -5.571, -5.568, -5.555, -5.398] cocount
32 COc1ccc2c(c1)OC[C@H]1c3c(O)cc(OC)cc3O[C@@H]21 CNP0149560.1_out_converted.sdf 0.923602879469534 300.31 [-7.437, -7.338, -7.202, -7.101, -6.93, -6.766, -6.71, -6.637, -6.571, -6.288, -6.284, -6.136, -6.115, -6.108, -5.924, -5.847, -5.762, -5.711, -5.68, -5.644] cocount
33 COc1cc2c(cc1OC)[C@@H]1Cc3ccc(O)c(OC)c3C[C@H]1CC2 CNP0420112.1_out_converted.sdf 0.9215354415743316 340.41900000000015 [-6.677, -6.542, -6.466, -6.28, -6.227, -6.176, -6.153, -6.146, -6.045, -6.029, -5.999, -5.927, -5.913, -5.908, -5.899, -5.818, -5.764, -5.762, -5.72, -5.612] cocount
34 COc1cc2c3c(c1OC)[C@@]1(C=CC(=O)C[C@@H]1OC)C[C@H]3NCC2 CNP0283330.1_out_converted.sdf 0.91999531788349 329.39600000000013 [-7.536, -6.777, -6.667, -6.545, -6.509, -6.298, -6.252, -6.179, -6.034, -5.97, -5.919, -5.828, -5.815, -5.756, -5.615, -5.587, -5.567, -5.537, -5.498, -5.369] cocount
35 COc1cc2c3c(c1OC)-c1cc4c(cc1C[C@H]3NCC2)OCO4 CNP0192368.2_out_converted.sdf 0.919970481487903 325.36400000000015 [-8.245, -8.108, -7.944, -7.635, -7.176, -7.115, -7.099, -6.889, -6.853, -6.793, -6.744, -6.687, -6.602, -6.588, -6.563, -6.56, -6.41, -6.307, -6.268, -6.07] cocount
36 COc1cc2c(cc1O)[C@H]1C=c3ccc(OC)c(OC)c3=CN1CC2 CNP0289062.0_out_converted.sdf 0.9195224662065916 339.39100000000013 [-6.864, -6.471, -6.342, -6.166, -6.132, -6.11, -6.087, -5.984, -5.86, -5.834, -5.75, -5.731, -5.699, -5.645, -5.562, -5.483, -5.433, -5.432, -5.43, -5.42] cocount
37 COc1cc2c(cc1O)CCN1C=c3c(OC)c(OC)ccc3=C[C@H]21 CNP0603596.0_out_converted.sdf 0.9195224662065916 339.391 [-8.425, -7.275, -6.653, -6.172, -6.098, -6.067, -5.997, -5.992, -5.962, -5.958, -5.878, -5.802, -5.768, -5.758, -5.683, -5.637, -5.632, -5.612, -5.605, -5.517] cocount
38 COc1cc2c(cc1OC)[C@H]1C=c3ccc(O)c(OC)c3=CN1CC2 CNP0076564.0_out_converted.sdf 0.9195224662065916 339.39100000000013 [-8.332, -7.986, -7.639, -6.718, -6.457, -6.117, -5.988, -5.983, -5.931, -5.865, -5.862, -5.855, -5.834, -5.778, -5.759, -5.75, -5.709, -5.708, -5.679, -5.591] cocount
39 COc1c2c(nc3occc13)C(=N)C[C@H]1CC(C)(C)C(=O)[C@@]21OC CNP0424684.1_out_converted.sdf 0.915455348482482 328.36800000000005 [-6.935, -6.562, -6.499, -6.314, -6.22, -6.145, -6.086, -6.062, -5.989, -5.878, -5.851, -5.811, -5.747, -5.611, -5.522, -5.484, -5.318, -5.27, -5.191, -5.161] cocount
40 COc1ccc([C@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc1 CPD-7080_out_converted.sdf 0.9145189182386708 285.275 [-7.485, -7.434, -7.297, -7.294, -7.233, -7.183, -7.174, -7.167, -7.137, -6.738, -6.584, -6.379, -6.337, -6.331, -6.191, -5.97, -5.866, -5.841, -5.837, -5.751] plant
41 COc1cc2c(cc1OC)[C@@H]1C(C)=c3ccc(O)c(OC)c3=CN1CC2 CNP0076741.0_out_converted.sdf 0.913975154578268 353.4180000000001 [-7.459, -6.563, -6.537, -6.462, -6.445, -6.423, -6.279, -6.185, -6.093, -5.896, -5.852, -5.85, -5.847, -5.834, -5.828, -5.827, -5.792, -5.717, -5.674, -5.48] cocount
42 COc1cc2c(cc1O)CCN1C=c3c(OC)c(OC)ccc3=C(C)[C@@H]21 CNP0485376.0_out_converted.sdf 0.913975154578268 353.41800000000006 [-8.568, -7.951, -7.525, -7.056, -6.754, -6.424, -6.399, -6.368, -6.287, -6.067, -5.926, -5.925, -5.892, -5.891, -5.885, -5.822, -5.811, -5.801, -5.763, -5.701] cocount
43 COc1cc2c(cc1OC)[C@@H]1C(C)=c3ccc(OC)c(O)c3=CN1CC2 CNP0549196.0_out_converted.sdf 0.913975154578268 353.4180000000001 [-8.184, -7.834, -7.06, -6.653, -6.392, -6.218, -6.202, -6.192, -6.041, -5.946, -5.854, -5.813, -5.811, -5.79, -5.74, -5.733, -5.699, -5.63, -5.623, -5.565] cocount
44 CCO[C@H]1CN2CCc3c([nH]c4ccccc34)CC[C@]3(CCO[C@H]13)C2 CNP0198560.1_out_converted.sdf 0.9124703716517584 340.4670000000002 [-5.853, -5.475, -5.213, -5.192, -5.19, -5.118, -5.022, -5.012, -4.986, -4.976, -4.889, -4.612, -4.564, -4.548, -4.546, -4.536, -4.529, -4.35, -4.315, -4.254] cocount
45 COc1ccc([C@@H]2COc3c(ccc(OC)c3O)C2)c(O)c1 CNP0426613.1_out_converted.sdf 0.9122385979722372 302.326 [-7.132, -7.053, -6.908, -6.783, -6.411, -6.349, -6.271, -6.223, -6.134, -5.904, -5.852, -5.848, -5.792, -5.791, -5.679, -5.678, -5.521, -5.521, -5.474, -5.403] cocount
46 COc1cc(O)c([C@H]2COc3cc(O)ccc3C2)cc1OC CNP0422918.2_out_converted.sdf 0.9122385979722372 302.326 [-7.747, -7.408, -6.711, -6.659, -6.397, -6.268, -6.176, -6.043, -5.99, -5.955, -5.879, -5.877, -5.863, -5.721, -5.677, -5.543, -5.537, -5.532, -5.521, -5.422] cocount
47 COc1ccc(CC[C@H]2c3cc(OC)c(O)cc3CCN2C)cc1 CNP0424671.1_out_converted.sdf 0.9114436270914216 327.4240000000001 [-7.239, -6.941, -6.523, -6.498, -6.476, -6.429, -6.406, -6.36, -6.342, -6.333, -6.278, -6.266, -6.167, -6.161, -6.141, -6.1, -6.016, -6.014, -5.934, -5.926] cocount
48 COc1ccc(C[C@@H]2NCCc3ccc(OC)c(O)c32)cc1 CNP0222826.1_out_converted.sdf 0.91127864235933 299.37 [-6.814, -6.777, -6.727, -6.653, -6.553, -6.545, -6.523, -6.511, -6.48, -6.377, -6.286, -6.22, -6.215, -6.196, -6.177, -6.047, -5.945, -5.945, -5.842, -5.822] cocount
49 COc1cc2c(cc1OC)[C@H](Cc1cccc(O)c1)NCC2 CNP0115765.1_out_converted.sdf 0.91127864235933 299.37000000000006 [-7.22, -7.107, -7.069, -6.995, -6.828, -6.807, -6.797, -6.676, -6.466, -6.429, -6.399, -6.335, -6.271, -6.236, -6.16, -6.152, -6.148, -6.142, -6.122, -5.988] cocount
50 COc1c2c(c(C(=O)O)c3c1[C@H](OC)O[C@H](OC)C3)CC(C)(C)C2 CNP0275723.1_out_converted.sdf 0.911149923012845 336.3840000000001 [-7.323, -7.298, -7.175, -7.174, -6.691, -6.463, -6.195, -6.114, -6.076, -6.01, -5.989, -5.988, -5.962, -5.936, -5.87, -5.853, -5.849, -5.759, -5.705, -5.563] cocount
51 COc1cc(OC)c2c(c1C)O[C@H](c1ccc(O)cc1)[C@@H](O)C2 CNP0160341.1_out_converted.sdf 0.9111402182003228 316.35300000000007 [-7.227, -7.146, -6.852, -6.591, -6.374, -6.213, -5.945, -5.935, -5.92, -5.842, -5.782, -5.691, -5.662, -5.652, -5.647, -5.597, -5.533, -5.528, -5.504, -5.479] cocount
52 CC[C@]12CCCN[C@H]1n1c(c(CCO)c3ccccc31)CC2 CNP0304248.1_out_converted.sdf 0.911048753650688 298.43000000000006 [-7.209, -7.202, -7.105, -6.856, -6.848, -6.734, -6.641, -6.61, -6.562, -6.556, -6.531, -6.465, -6.413, -6.379, -6.368, -6.272, -6.261, -6.242, -6.241, -6.178] cocount
53 COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc3c(c2)OCO3)ccc1O CPD-8921_out_converted.sdf 0.9109970994259012 356.3740000000001 [-8.845, -8.67, -8.424, -7.528, -7.388, -7.371, -7.348, -7.198, -7.152, -7.071, -7.063, -6.924, -6.866, -6.852, -6.802, -6.708, -6.538, -6.474, -6.47, -6.376] plant
54 COc1ccc2c(c1OC)Oc1c(OC)ccc3c1[C@@H](C2)N(C)C[C@@H]3O CNP0380069.1_out_converted.sdf 0.910965252490611 357.4060000000001 [-6.02, -5.982, -5.112, -4.979, -4.966, -4.702, -4.68, -4.656, -4.643, -4.59, -4.555, -4.542, -4.521, -4.498, -4.49, -4.471, -4.442, -4.362, -4.343, -4.321] cocount
55 COc1c(C)c2c(c(O)c1CO)C(=O)C[C@H](c1ccccc1)O2 CNP0406085.1_out_converted.sdf 0.9107815962767968 314.337 [-7.849, -7.324, -7.026, -6.855, -6.599, -6.524, -6.498, -6.436, -6.363, -6.312, -6.156, -6.152, -5.969, -5.942, -5.929, -5.917, -5.885, -5.839, -5.791, -5.66] cocount
56 COc1c(O)ccc([C@H]2C=Cc3cc(O)ccc3O2)c1OC CNP0163049.2_out_converted.sdf 0.9103123119565484 300.31000000000006 [-7.688, -7.35, -7.003, -6.998, -6.896, -6.712, -6.53, -6.457, -6.363, -6.361, -6.348, -6.31, -6.293, -6.117, -6.115, -6.079, -6.077, -5.958, -5.942, -5.854] cocount
57 CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CCN(C2)[C@@H]13 CNP0360043.6_out_converted.sdf 0.909896699822341 310.44100000000003 [-6.052, -5.902, -5.883, -5.872, -5.839, -5.776, -5.752, -5.663, -5.624, -5.587, -5.465, -5.461, -5.43, -5.429, -5.4, -5.348, -5.077, -5.07, -5.061, -5.018] cocount
58 CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN(C2)[C@@H]13 CNP0171793.5_out_converted.sdf 0.909896699822341 310.44100000000003 [-6.861, -6.322, -6.07, -5.899, -5.756, -5.725, -5.689, -5.521, -5.421, -5.407, -5.403, -5.339, -5.326, -5.294, -5.284, -5.272, -5.248, -5.221, -5.204, -5.186] cocount
59 COc1cc2c(cc1O)CCN(C)[C@H]2CCc1ccc(O)cc1 CNP0424729.1_out_converted.sdf 0.9094479624747588 313.397 [-6.956, -6.859, -6.815, -6.815, -6.716, -6.714, -6.551, -6.463, -6.425, -6.415, -6.303, -6.3, -6.199, -6.137, -6.068, -6.052, -5.978, -5.967, -5.954, -5.896] cocount
60 C[C@@H]1CC[C@@]2(C)[C@H](C[C@@H](O)C(=O)[C@H]2C)[C@@]1(C)CCc1ccoc1 CNP0424846.1_out_converted.sdf 0.906561518193143 318.457 [-6.864, -6.659, -6.605, -6.565, -6.521, -6.502, -6.38, -6.372, -6.31, -6.284, -6.244, -6.175, -6.156, -6.12, -6.062, -6.025, -6.02, -5.964, -5.96, -5.896] cocount
61 CN1C(=O)[C@H](O)[C@H](c2ccccc2)[C@H]1[C@@H](O)c1ccccc1 CNP0284948.14_out_converted.sdf 0.9063756845751868 297.35400000000004 [-7.485, -7.446, -7.402, -7.284, -7.228, -7.078, -7.072, -6.954, -6.914, -6.893, -6.804, -6.801, -6.61, -6.458, -6.411, -6.401, -6.303, -6.267, -6.239, -6.19] cocount
62 CN1C(=O)[C@H](O)[C@@H](c2ccccc2)[C@H]1[C@H](O)c1ccccc1 CNP0284948.8_out_converted.sdf 0.9063756845751868 297.35400000000004 [-7.637, -6.842, -6.727, -6.726, -6.554, -6.532, -6.439, -6.38, -6.369, -6.293, -6.286, -6.282, -6.253, -6.246, -6.227, -6.188, -6.117, -6.081, -6.065, -5.998] cocount
63 CC[C@@H]1C[C@H]2C[C@H]3[C@@H]1N(CC[C@@]31Nc3ccc(OC)cc3C1=O)C2 CNP0149072.1_out_converted.sdf 0.9061889044319392 326.4400000000001 [-7.495, -7.234, -7.217, -7.179, -7.059, -6.94, -6.929, -6.868, -6.55, -6.368, -6.296, -6.296, -6.178, -6.166, -6.145, -6.102, -6.079, -6.038, -6.03, -5.978] cocount
64 COc1ccccc1[C@H]1CC(=O)c2c(O)cc(O)c(OC)c2O1 CNP0303515.2_out_converted.sdf 0.9054655542349797 316.3090000000001 [-8.052, -7.959, -7.784, -7.522, -7.153, -7.094, -6.942, -6.797, -6.794, -6.725, -6.676, -6.606, -6.479, -6.452, -6.414, -6.407, -6.358, -6.348, -6.194, -6.046] cocount
65 COc1cc(O)c2c(c1)O[C@@H](c1ccc(OC)c(O)c1)CC2=O CNP0222941.2_out_converted.sdf 0.9054655542349797 316.3090000000001 [-7.802, -7.762, -7.645, -7.549, -7.319, -7.016, -6.705, -6.64, -6.268, -6.244, -6.174, -6.169, -6.081, -5.988, -5.927, -5.869, -5.771, -5.757, -5.75, -5.678] cocount
66 COc1ccc([C@H]2CC(=O)c3c(O)cc(OC)cc3O2)c(O)c1 CNP0374343.1_out_converted.sdf 0.9054655542349797 316.309 [-7.791, -7.734, -7.687, -7.511, -7.387, -6.938, -6.814, -6.746, -6.708, -6.69, -6.595, -6.391, -6.36, -6.267, -6.24, -6.222, -6.2, -6.061, -6.016, -5.957] cocount
67 COc1cc([C@@H]2O[C@@H](c3ccc4c(c3)OCO4)[C@H](C)[C@H]2C)ccc1O CNP0150015.10_out_converted.sdf 0.90517401654635 342.3910000000001 [-8.511, -7.919, -7.605, -7.485, -7.467, -7.416, -7.299, -7.136, -7.059, -7.027, -6.989, -6.903, -6.899, -6.825, -6.793, -6.767, -6.765, -6.687, -6.655, -6.647] cocount
68 COc1cc([C@H]2O[C@H](c3ccc4c(c3)OCO4)[C@H](C)[C@@H]2C)ccc1O CNP0150015.9_out_converted.sdf 0.90517401654635 342.3910000000001 [-8.412, -7.997, -7.831, -7.508, -7.261, -7.22, -7.163, -7.156, -7.11, -6.985, -6.871, -6.845, -6.815, -6.81, -6.792, -6.781, -6.768, -6.678, -6.652, -6.649] cocount
69 COc1cc([C@@H]2O[C@H](c3ccc4c(c3)OCO4)[C@H](C)[C@@H]2C)ccc1O CNP0150015.8_out_converted.sdf 0.90517401654635 342.3910000000001 [-7.595, -7.014, -6.983, -6.937, -6.935, -6.834, -6.763, -6.742, -6.689, -6.645, -6.504, -6.491, -6.49, -6.35, -6.33, -6.31, -6.284, -6.28, -6.269, -6.206] cocount
70 COc1c(C(C)C)cc2c(=O)cc3c(cc2c1OC)C=C[C@H](O)C3(C)C CNP0195084.2_out_converted.sdf 0.9048969101198878 354.446 [-6.937, -6.876, -6.597, -6.523, -6.499, -6.497, -6.448, -6.415, -6.341, -6.303, -6.296, -6.223, -6.203, -6.177, -6.106, -6.056, -6.02, -5.933, -5.926, -5.913] cocount
71 COc1cc([C@@H]2COc3cc(O)ccc3C2=O)cc(OC)c1O CNP0262713.1_out_converted.sdf 0.904629242436632 316.3090000000001 [-7.915, -7.88, -7.463, -7.382, -7.257, -7.228, -7.204, -7.203, -6.953, -6.853, -6.848, -6.606, -6.565, -6.522, -6.444, -6.431, -6.329, -6.314, -6.089, -6.086] cocount
72 COc1cc2c(c(O)c1C1=CC(=O)CC1)[C@@H]1C=CO[C@@H]1O2 CNP0424844.1_out_converted.sdf 0.9045101956373716 286.283 [-7.241, -7.172, -6.874, -6.655, -6.481, -6.249, -6.178, -6.004, -5.989, -5.963, -5.926, -5.909, -5.892, -5.872, -5.856, -5.599, -5.526, -5.525, -5.495, -5.385] cocount
73 COc1cc2c(cc1O)CCN(C)[C@H]2Cc1ccc(OC)c(OC)c1 CNP0291710.1_out_converted.sdf 0.9035030096424904 343.4230000000001 [-7.255, -6.944, -6.932, -6.801, -6.795, -6.691, -6.531, -6.5, -6.407, -6.357, -6.322, -6.272, -6.25, -6.177, -6.167, -6.148, -6.078, -6.057, -6.032, -5.942] cocount
74 COc1ccccc1/C=C/C[C@]1(O)C=CC(=O)CC1 CNP0318887.2_out_converted.sdf 0.90290500888075 258.317 [-6.736, -6.663, -6.633, -6.598, -6.507, -6.478, -6.469, -6.457, -6.433, -6.412, -6.38, -6.378, -6.352, -6.337, -6.3, -6.263, -6.257, -6.21, -6.204, -6.105] cocount
75 COc1cc(O)c2c(c1)O[C@H]1COc3cc(OC)c(OC)cc3[C@H]1C2=O CNP0166204.1_out_converted.sdf 0.9025430335273044 358.3460000000001 [-8.003, -6.937, -6.304, -6.292, -6.21, -6.077, -5.863, -5.857, -5.84, -5.816, -5.727, -5.724, -5.697, -5.659, -5.65, -5.622, -5.542, -5.532, -5.512, -5.4] cocount
76 COc1ccc2c3c([nH]c2c1)[C@@H]1C[C@H]2C(C(C)=O)=COC[C@H]2[C@H](C3)N1C CNP0278442.1_out_converted.sdf 0.9016816306659314 352.43400000000014 [-7.56, -7.283, -6.91, -6.724, -6.601, -6.563, -6.545, -6.409, -6.401, -6.372, -6.365, -6.354, -6.329, -6.312, -6.218, -6.16, -6.151, -6.125, -6.098, -5.959] cocount
77 COc1cc(OC)c2c(c1)O[C@@H](c1ccc(O)cc1)[C@H](O)C2=O CNP0341956.2_out_converted.sdf 0.9016685532002444 316.3090000000001 [-7.74, -7.731, -7.299, -7.269, -6.68, -6.47, -6.196, -6.075, -6.021, -5.959, -5.937, -5.936, -5.859, -5.691, -5.66, -5.637, -5.558, -5.51, -5.488, -5.376] cocount
78 COc1ccc([C@H]2Oc3cc(OC)cc(O)c3C(=O)[C@H]2O)cc1 CNP0156249.1_out_converted.sdf 0.9016685532002444 316.309 [-7.957, -7.217, -7.149, -7.096, -6.982, -6.794, -6.785, -6.606, -6.518, -6.45, -6.401, -6.217, -6.207, -6.084, -6.06, -5.819, -5.812, -5.72, -5.644, -5.592] cocount
79 COc1ccc2c(c1)[C@@H](Cc1ccc(O)cc1)NCC2 CNP0076917.1_out_converted.sdf 0.8999884696545932 269.344 [-7.42, -7.248, -7.166, -6.852, -6.774, -6.766, -6.726, -6.671, -6.598, -6.553, -6.439, -6.419, -6.417, -6.396, -6.39, -6.385, -6.337, -6.264, -6.244, -6.171] cocount
80 CCC[S@](=O)c1ccc2nc(NC(=O)OC)[nH]c2c1 ALBENDAZOLE-S-OXIDE_out_converted.sdf 0.8999360171265322 281.337 [-7.125, -6.655, -6.341, -6.328, -6.237, -6.233, -6.187, -6.179, -6.169, -6.029, -5.955, -5.905, -5.894, -5.846, -5.824, -5.798, -5.709, -5.663, -5.462, -5.415] plant
81 COc1cc2c(cc1O)CCN(Cc1ccc(OC)c(OC)c1)[C@@H]2C CNP0424226.1_out_converted.sdf 0.8998557871619125 343.42300000000006 [-8.201, -7.661, -7.455, -7.387, -7.37, -7.275, -7.24, -6.982, -6.924, -6.541, -6.421, -6.373, -6.314, -6.267, -6.179, -6.173, -6.147, -6.137, -6.136, -6.105] cocount
82 COC1=C[C@@]23CCN(C)[C@@H](Cc4cc(OC)c(O)cc42)C3=CC1=O CNP0125209.2_out_converted.sdf 0.8994639957005788 327.3800000000001 [-6.888, -6.871, -6.644, -6.497, -6.444, -6.378, -6.3, -6.15, -6.116, -6.11, -6.004, -5.987, -5.897, -5.805, -5.802, -5.792, -5.772, -5.728, -5.689, -5.677] cocount
83 COC1=C[C@@]23CCN(C)[C@@H](Cc4ccc(OC)c(O)c42)[C@@H]3CC1=O CNP0112861.5_out_converted.sdf 0.8994421523150167 329.39600000000013 [-7.591, -7.467, -7.303, -7.061, -6.985, -6.899, -6.857, -6.765, -6.575, -6.55, -6.547, -6.505, -6.467, -6.398, -6.281, -6.242, -6.138, -6.112, -6.053, -5.954] cocount
84 COc1ccc2c(c1OC)OC[C@@H]1c3cc(O)c(OC)c(OC)c3O[C@H]21 CNP0115074.1_out_converted.sdf 0.8980145942461024 360.36200000000014 [-6.659, -6.29, -6.143, -6.1, -5.971, -5.818, -5.813, -5.73, -5.628, -5.581, -5.572, -5.462, -5.46, -5.431, -5.403, -5.373, -5.373, -5.317, -5.314, -5.313] cocount
85 COc1c(O)cc2c(c1OC)OC[C@@H]1c3cc4c(cc3O[C@H]21)OCO4 CNP0114303.2_out_converted.sdf 0.8975645688161473 344.3190000000001 [-6.47, -6.462, -6.408, -6.34, -6.264, -6.25, -6.229, -6.138, -6.069, -6.033, -5.983, -5.962, -5.706, -5.348, -5.316, -5.245, -5.212, -5.179, -5.165, -5.132] cocount
86 COc1ccc2c(c1)OC[C@H](c1cc(O)c(OC)c(O)c1OC)C2 CNP0216523.1_out_converted.sdf 0.8963952463126063 332.3520000000001 [-7.31, -6.741, -6.616, -6.598, -6.548, -6.215, -6.205, -6.196, -6.17, -6.065, -6.045, -5.963, -5.962, -5.882, -5.665, -5.647, -5.62, -5.551, -5.545, -5.529] cocount
87 COC1=CC(=O)C=C(C)[C@]12Oc1cc(OC)cc(O)c1C2=O CPD-17799_out_converted.sdf 0.8963570664162726 302.28200000000004 [-6.668, -6.373, -6.322, -6.152, -6.022, -5.957, -5.836, -5.83, -5.755, -5.747, -5.716, -5.699, -5.669, -5.648, -5.602, -5.598, -5.561, -5.48, -5.465, -5.408] plant
88 COc1cc([C@H]2COCO[C@H]2c2ccc(O)c(OC)c2)ccc1O CNP0147431.3_out_converted.sdf 0.8962700546240339 332.35200000000003 [-7.383, -6.813, -6.777, -6.458, -6.404, -6.402, -6.375, -6.36, -6.324, -6.294, -6.279, -6.251, -6.23, -6.199, -6.167, -6.105, -6.058, -5.92, -5.9, -5.846] cocount
89 COC(=O)N1CCc2cc(OC)c(OC)c3c2[C@H]1Cc1ccc(O)cc1-3 CNP0150434.2_out_converted.sdf 0.895188750986352 355.3900000000001 [-6.979, -6.805, -6.593, -6.421, -6.388, -6.174, -6.127, -6.071, -6.037, -5.987, -5.984, -5.954, -5.893, -5.876, -5.845, -5.836, -5.78, -5.779, -5.748, -5.694] cocount
90 COC(=O)N1CCc2cc(OC)c(OC)c3c2[C@@H]1Cc1ccc(O)cc1-3 CNP0150434.1_out_converted.sdf 0.895188750986352 355.3900000000001 [-7.134, -6.725, -6.601, -6.588, -6.523, -6.401, -6.399, -6.339, -6.291, -6.095, -6.088, -5.993, -5.991, -5.968, -5.876, -5.866, -5.83, -5.81, -5.777, -5.716] cocount
91 COc1cc2c(cc1OC)[C@@H]1Oc3cc4c(cc3[C@]1(O)CO2)OCO4 CNP0104094.2_out_converted.sdf 0.8944262085981054 344.31900000000013 [-7.919, -7.322, -6.896, -6.565, -6.535, -6.339, -6.235, -6.085, -6.079, -6.002, -5.899, -5.752, -5.663, -5.651, -5.641, -5.639, -5.547, -5.546, -5.485, -5.429] cocount
92 COc1ccc2c(c1OC)C[C@H]1c3c(cc4c(c3-2)OCO4)[C@H](O)CN1C CNP0260126.2_out_converted.sdf 0.8937924873049464 355.3900000000001 [-6.604, -6.573, -6.522, -6.511, -6.352, -6.323, -6.248, -6.222, -6.142, -6.113, -6.042, -6.041, -5.994, -5.905, -5.876, -5.836, -5.829, -5.792, -5.757, -5.695] cocount
93 COc1ccc2c(c1OC)[C@H](O)[C@@H]1c3c(cc4c(c3-2)OCO4)CCN1C CNP0120926.1_out_converted.sdf 0.8937924873049464 355.39000000000016 [-7.89, -7.505, -7.421, -7.035, -6.884, -6.37, -6.31, -6.289, -6.274, -6.224, -6.16, -6.158, -6.131, -6.115, -6.098, -6.076, -6.057, -6.042, -6.01, -5.926] cocount
94 COc1cc2c(cc1OC)[C@@H](O)[C@H]1c3c(cc4c(c3-2)OCO4)CCN1C CNP0236390.1_out_converted.sdf 0.8937924873049464 355.39000000000016 [-7.748, -7.075, -6.533, -6.415, -6.407, -6.388, -6.385, -6.222, -6.186, -6.175, -6.099, -6.042, -5.986, -5.978, -5.972, -5.939, -5.926, -5.856, -5.846, -5.728] cocount
95 COc1cc2c(cc1OC)[C@H]1Cc3c(cc(O)c4c3OCO4)[C@@H](C2)N1C CNP0425502.1_out_converted.sdf 0.8937558749398403 355.3900000000001 [-7.987, -7.325, -7.066, -6.673, -6.601, -6.543, -6.509, -6.351, -6.131, -6.13, -6.077, -6.073, -6.034, -6.019, -5.963, -5.861, -5.788, -5.762, -5.704] cocount
96 CCO[C@@H]1c2ccc(OC)c(O)c2[C@]23CC=C(OC)C[C@H]2[C@H]1N(C)CC3 CNP0424101.1_out_converted.sdf 0.8931773242161629 359.4660000000001 [-6.722, -6.653, -6.415, -6.405, -6.247, -6.186, -6.143, -6.109, -6.043, -6.015, -5.946, -5.93, -5.893, -5.887, -5.867, -5.839, -5.802, -5.761, -5.718, -5.658] cocount
97 COC1=CC(=O)C=C(C)[C@]12Oc1c(Cl)c(OC)cc(O)c1C2=O CPD-17792_out_converted.sdf 0.8928370432348474 336.72700000000003 [-6.805, -6.211, -6.026, -6.01, -6.005, -5.987, -5.894, -5.731, -5.718, -5.716, -5.712, -5.667, -5.638, -5.579, -5.537, -5.517, -5.434, -5.39, -5.305, -5.284] plant
98 COC/C=C\c1ccc2c(c1)C[C@H](O)C(C)(C)O2 CNP0275399.1_out_converted.sdf 0.8924867976384475 248.32199999999995 [-5.995, -5.96, -5.794, -5.76, -5.758, -5.743, -5.738, -5.709, -5.637, -5.568, -5.375, -5.346, -5.287, -5.264, -5.2, -5.199, -5.149, -5.142, -5.128, -5.019] cocount
99 COc1ccc2[nH]c3c(c2c1)CCN1C[C@H]2C[C@H]([C@@H](C)O)[C@@H]1[C@H]3C2 CNP0199897.2_out_converted.sdf 0.8920003587902388 326.44000000000005 [-7.305, -5.67, -5.659, -5.569, -5.489, -5.42, -5.327, -5.325, -5.116, -5.062, -5.023, -4.91, -4.908, -4.84, -4.791, -4.765, -4.754, -4.705, -4.637, -4.547] cocount
100 CCOC(=O)Nc1cccc2c1CN(C)C[C@@H]2c1ccc(Cl)cc1 CNP0410694.1_out_converted.sdf 0.8917732547091357 344.842 [-7.003, -6.871, -6.769, -6.763, -6.703, -6.666, -6.648, -6.625, -6.555, -6.505, -6.236, -6.189, -6.148, -6.095, -5.933, -5.91, -5.909, -5.891, -5.881, -5.755] cocount
101 C[C@@H](O)C1=CN2[C@H]3C[C@@H]1[C@@H](CO)[C@@H]2Cc1c3n(C)c2ccccc12 CNP0108519.2_out_converted.sdf 0.8914344658687249 324.42400000000004 [-7.319, -7.122, -7.062, -7.013, -6.833, -6.458, -6.45, -6.447, -6.4, -6.206, -6.206, -6.199, -6.171, -6.106, -6.039, -6.037, -5.983, -5.967, -5.957, -5.919] cocount

18788
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result/filtered_results/qed_values_trpe_top100.csv Normal file
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smiles,filename,qed,molecular_weight,vina_scores,source
COc1ccc2c(c1OC)O[C@@H](c1ccc(O)cc1)CC2=O,CNP0298859.1_out_converted.sdf,0.9431599110333964,300.31000000000006,"[-7.376, -7.217, -7.175, -7.167, -6.894, -6.807, -6.792, -6.784, -6.672, -6.635, -6.544, -6.535, -6.492, -6.472, -6.43, -6.377, -6.348, -6.304, -6.275, -6.198]",cocount
COc1cc2c(c(OC)c1O)C(=O)C[C@H](c1ccccc1)O2,CNP0367149.1_out_converted.sdf,0.9431599110333964,300.31,"[-7.518, -7.479, -7.246, -7.159, -7.13, -6.979, -6.889, -6.718, -6.673, -6.6, -6.589, -6.556, -6.319, -6.27, -6.266, -6.082, -6.081, -6.061, -5.907, -5.857]",cocount
N#Cc1ccc2c(c1)CO[C@@]2(CCCN)c1ccc(F)cc1,C16609_out_converted.sdf,0.9421342055973712,296.34499999999997,"[-6.936, -6.593, -6.563, -6.547, -6.504, -6.479, -6.381, -6.209, -6.192, -6.126, -6.045, -6.011, -5.919, -5.847, -5.775, -5.763, -5.744, -5.726, -5.696, -5.652]",plant
COc1ccc2c(c1)OC[C@H](c1ccc(O)cc1OC)C2,CNP0137324.1_out_converted.sdf,0.9414209547334292,286.32700000000006,"[-7.843, -7.294, -7.139, -6.652, -6.529, -6.294, -6.19, -6.175, -6.162, -6.156, -6.064, -6.019, -6.004, -5.87, -5.802, -5.785, -5.698, -5.677, -5.619, -5.601]",cocount
COc1ccc(C[C@@H]2NC(=O)c3ccccc3N2C)cc1,CNP0281452.1_out_converted.sdf,0.93987547399675,282.343,"[-7.773, -7.6, -7.595, -7.49, -7.465, -7.44, -7.18, -7.176, -7.148, -6.959, -6.647, -6.626, -6.558, -6.556, -6.468, -6.442, -6.442, -6.304, -6.193, -6.058]",cocount
N#Cc1ccc2c(c1)CO[C@]2(CCC(=O)O)c1ccc(F)cc1,C16610_out_converted.sdf,0.9398645104928156,311.31199999999995,"[-7.361, -7.316, -7.179, -7.086, -6.946, -6.799, -6.718, -6.695, -6.674, -6.638, -6.613, -6.603, -6.602, -6.583, -6.522, -6.474, -6.467, -6.411, -6.401, -6.257]",plant
COc1ccc2c(c1)OC=C(c1ccc(OC)c(OC)c1)[C@@H]2O,CNP0079565.1_out_converted.sdf,0.939078436461024,314.33700000000005,"[-7.087, -7.0, -6.979, -6.31, -6.279, -6.18, -6.156, -6.148, -6.13, -6.129, -6.121, -6.01, -6.005, -5.993, -5.903, -5.891, -5.832, -5.826, -5.738, -5.708]",cocount
COc1ccc2c(c1)OC=C(c1ccc(OC)c(OC)c1)[C@H]2O,CNP0079565.2_out_converted.sdf,0.939078436461024,314.33700000000005,"[-7.551, -7.456, -7.369, -7.036, -6.95, -6.666, -6.641, -6.544, -6.5, -6.352, -6.305, -6.075, -6.066, -6.061, -6.051, -6.042, -5.961, -5.894, -5.785, -5.771]",cocount
COc1ccc2c(c1)[C@H](Cc1ccc(O)cc1)N(C)CC2,CNP0164806.1_out_converted.sdf,0.9388425776825406,283.37100000000004,"[-6.918, -6.908, -6.785, -6.673, -6.5, -6.413, -6.365, -6.336, -6.331, -6.328, -6.309, -6.29, -6.256, -6.244, -6.24, -6.212, -6.171, -6.141, -6.097, -6.066]",cocount
COc1cc2c(cc1O)CCN(Cc1ccc3c(c1)OCO3)[C@@H]2C,CNP0311505.1_out_converted.sdf,0.9377002937131602,327.38000000000005,"[-7.926, -7.921, -7.564, -7.414, -7.375, -7.243, -7.079, -7.075, -7.06, -7.03, -7.027, -6.976, -6.944, -6.941, -6.869, -6.857, -6.825, -6.726, -6.689, -6.648]",cocount
COc1ccc(C[C@@]2(O)COc3cc(OC)ccc3C2=O)cc1,CNP0359807.1_out_converted.sdf,0.9374977190740028,314.33700000000005,"[-7.594, -7.531, -7.488, -7.403, -7.368, -7.149, -7.005, -7.004, -6.862, -6.789, -6.689, -6.619, -6.616, -6.615, -6.596, -6.576, -6.538, -6.514, -6.458, -6.374]",cocount
CC(C)[C@@H](O)CC[C@@]1(C)C=Cc2c(c3ccccc3n(C)c2=O)O1,CNP0127888.2_out_converted.sdf,0.9348939240149629,327.4240000000001,"[-8.188, -7.544, -7.486, -7.331, -7.186, -7.151, -7.131, -7.089, -7.044, -6.669, -6.627, -6.598, -6.542, -6.519, -6.48, -6.468, -6.36, -6.347, -6.265, -6.239]",cocount
COc1c(C)c2c(c(OC)c1CO)C(=O)C[C@H](c1ccccc1)O2,CNP0194548.1_out_converted.sdf,0.9334354446474636,328.364,"[-7.282, -6.94, -6.863, -6.825, -6.792, -6.629, -6.568, -6.567, -6.507, -6.482, -6.43, -6.37, -6.365, -6.357, -6.301, -6.229, -6.17, -6.168, -6.116, -6.073]",cocount
COc1cc(OC)c2c(c1OC)O[C@@H]1c3ccc(O)cc3OC[C@H]21,CNP0173409.1_out_converted.sdf,0.9330102886046322,330.33600000000007,"[-7.971, -7.484, -6.983, -6.818, -6.8, -6.756, -6.733, -6.661, -6.613, -6.573, -6.49, -6.321, -6.299, -6.247, -6.227, -6.214, -6.184, -6.056, -6.049, -5.986]",cocount
COc1ccc2c(c1O)OC[C@@H]1c3ccc(OC)c(OC)c3O[C@H]21,CNP0182058.1_out_converted.sdf,0.9330102886046322,330.33600000000007,"[-7.95, -7.199, -6.989, -6.792, -6.763, -6.702, -6.561, -6.547, -6.506, -6.457, -6.373, -6.296, -6.276, -6.102, -6.055, -5.993, -5.95, -5.948, -5.9, -5.847]",cocount
COc1ccc2c(c1O)[C@H]1Cc3ccc(OC)c(OC)c3CN1CC2,CNP0104142.1_out_converted.sdf,0.9297533868642648,341.40700000000015,"[-7.415, -7.013, -6.872, -6.831, -6.742, -6.667, -6.664, -6.656, -6.638, -6.625, -6.546, -6.5, -6.496, -6.42, -6.36, -6.228, -6.196, -6.176, -6.107, -6.088]",cocount
COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(O)c3CN1CC2,CPD-20734_out_converted.sdf,0.9297533868642648,341.40700000000015,"[-6.887, -6.774, -6.566, -6.358, -6.288, -6.271, -6.201, -6.158, -6.099, -6.021, -6.018, -6.006, -6.001, -5.997, -5.964, -5.962, -5.929, -5.888, -5.846, -5.806]",plant
COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2,S-TETRAHYDROCOLUMBAMINE_out_converted.sdf,0.9297533868642648,341.40700000000015,"[-6.707, -6.677, -6.569, -6.503, -6.367, -6.356, -6.303, -6.267, -6.21, -6.193, -6.173, -6.146, -6.127, -6.085, -6.063, -5.978, -5.91, -5.895, -5.887, -5.826]",plant
COc1ccc([C@@H]2Oc3cc(O)cc(OC)c3C(=O)[C@H]2OC)cc1,CNP0424527.1_out_converted.sdf,0.9290163686103016,330.33600000000007,"[-7.797, -7.337, -7.16, -6.697, -6.626, -6.591, -6.553, -6.469, -6.418, -6.208, -6.147, -5.99, -5.983, -5.97, -5.82, -5.794, -5.719]",cocount
COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(O)c3[C@H](C2)N1C,CNP0113977.1_out_converted.sdf,0.928713055701298,341.4070000000001,"[-7.02, -6.86, -6.635, -6.619, -6.573, -6.449, -6.419, -6.372, -6.298, -6.265, -6.146, -6.122, -6.102, -6.099, -6.001, -5.956, -5.92, -5.907, -5.844, -5.833]",cocount
COc1ccc([C@H]2CC(=O)c3c(OC)cc(O)cc3O2)c(OC)c1,CNP0331944.1_out_converted.sdf,0.928253146275264,330.33600000000007,"[-7.725, -7.3, -7.199, -7.069, -6.988, -6.969, -6.912, -6.815, -6.738, -6.705, -6.623, -6.577, -6.566, -6.563, -6.554, -6.45, -6.416, -6.297, -6.278, -6.238]",cocount
COc1c(O)c2c(c(OC)c1OC)C(=O)C[C@H](c1ccccc1)O2,CNP0397304.1_out_converted.sdf,0.928253146275264,330.33599999999996,"[-7.243, -6.945, -6.724, -6.68, -6.6, -6.575, -6.548, -6.433, -6.433, -6.368, -6.314, -6.305, -6.277, -6.276, -6.232, -6.229, -6.182, -6.151, -6.146, -5.946]",cocount
COc1ccccc1[C@H]1CC(=O)c2c(OC)cc(O)c(OC)c2O1,CNP0379100.1_out_converted.sdf,0.928253146275264,330.33600000000007,"[-6.889, -6.674, -6.618, -6.567, -6.536, -6.529, -6.475, -6.465, -6.465, -6.457, -6.425, -6.422, -6.385, -6.368, -6.354, -6.299, -6.254, -6.214, -6.21, -6.139]",cocount
COc1c(O)c2c(c(OC)c1OC)O[C@@H](c1ccccc1)CC2=O,CNP0201419.1_out_converted.sdf,0.928253146275264,330.33600000000007,"[-8.04, -7.314, -6.96, -6.925, -6.737, -6.551, -6.493, -6.31, -6.264, -6.253, -6.246, -6.209, -6.041, -6.024, -5.96, -5.937, -5.733, -5.71, -5.688]",cocount
Cc1ccc(O)cc1CC[C@@H]1C(=O)CC[C@]2(C)C(=O)CC[C@@H]12,CPD-13708_out_converted.sdf,0.9276611191654786,300.398,"[-7.798, -7.789, -7.738, -7.726, -7.587, -7.583, -7.568, -7.567, -7.541, -7.518, -7.414, -7.364, -7.302, -7.274, -7.235, -7.232, -7.211, -7.2, -7.154, -7.109]",plant
COc1cc2c(c(O)c1OC)[C@@]13CC[C@@H](OC)C[C@@H]1N(CC3)C2,CNP0285736.1_out_converted.sdf,0.927195253178508,319.40100000000007,"[-7.502, -6.567, -6.527, -6.422, -6.312, -6.261, -6.116, -6.093, -6.08, -6.076, -5.979, -5.966, -5.84, -5.811, -5.73, -5.69, -5.671, -5.651, -5.565, -5.418]",cocount
COc1cc2c3c(c1OC)-c1cc(O)ccc1C[C@H]3N(C)CC2,CNP0181595.1_out_converted.sdf,0.9248746663925728,311.3810000000001,"[-7.502, -7.365, -7.235, -7.057, -6.836, -6.799, -6.776, -6.565, -6.452, -6.447, -6.419, -6.398, -6.336, -6.327, -6.264, -6.249, -6.163, -6.128, -6.124, -6.098]",cocount
COc1cc2c(cc1[C@H]1COc3cc(O)ccc3C1)OCO2,CNP0412522.2_out_converted.sdf,0.9239340896053212,300.31000000000006,"[-8.976, -7.899, -7.446, -7.41, -7.248, -7.199, -7.056, -7.02, -6.649, -6.641, -6.627, -6.563, -6.544, -6.525, -6.458, -6.417, -6.364, -6.353, -6.32, -6.276]",cocount
COc1ccc2c(c1)O[C@@H]1c3cc(OC)c(O)cc3OC[C@H]21,CNP0210135.1_out_converted.sdf,0.923602879469534,300.31000000000006,"[-7.969, -7.532, -7.226, -7.104, -7.085, -7.076, -6.957, -6.884, -6.535, -6.41, -6.352, -6.296, -6.21, -6.15, -6.141, -6.11, -6.084, -5.94, -5.869, -5.868]",cocount
COc1ccc2c(c1)OC[C@H]1c3c(O)cc(OC)cc3O[C@@H]21,CNP0149560.1_out_converted.sdf,0.923602879469534,300.31,"[-8.596, -7.923, -7.157, -7.051, -6.997, -6.675, -6.46, -6.453, -6.447, -6.446, -6.329, -6.25, -6.239, -6.219, -6.167, -6.161, -6.137, -6.098, -6.045]",cocount
COc1ccc2c(c1)OC[C@@H]1c3ccc(OC)c(O)c3O[C@H]21,CNP0424299.1_out_converted.sdf,0.923602879469534,300.31,"[-7.93, -7.922, -7.799, -7.495, -7.445, -6.786, -6.773, -6.73, -6.685, -6.647, -6.574, -6.534, -6.27, -6.208, -6.204, -6.179, -6.176, -6.081, -5.829]",cocount
COc1cc2c(cc1OC)[C@@H]1Cc3ccc(O)c(OC)c3C[C@H]1CC2,CNP0420112.1_out_converted.sdf,0.9215354415743316,340.41900000000015,"[-7.337, -7.204, -6.78, -6.691, -6.647, -6.647, -6.641, -6.539, -6.502, -6.368, -6.263, -6.208, -6.185, -6.177, -6.171, -6.143, -6.115, -6.112, -6.065, -5.999]",cocount
COc1cc2c3c(c1OC)[C@@]1(C=CC(=O)C[C@@H]1OC)C[C@H]3NCC2,CNP0283330.1_out_converted.sdf,0.91999531788349,329.39600000000013,"[-7.239, -7.011, -7.005, -7.005, -6.829, -6.721, -6.506, -6.436, -6.425, -6.404, -6.39, -6.381, -6.371, -6.074, -6.068, -6.049, -5.966, -5.929, -5.845, -5.837]",cocount
COc1cc2c3c(c1OC)-c1cc4c(cc1C[C@H]3NCC2)OCO4,CNP0192368.2_out_converted.sdf,0.919970481487903,325.36400000000015,"[-8.171, -7.698, -7.523, -7.275, -7.167, -7.077, -7.07, -7.07, -6.922, -6.765, -6.762, -6.725, -6.7, -6.687, -6.667, -6.51, -6.503, -6.454, -6.348, -6.34]",cocount
COc1cc2c(cc1OC)[C@H]1C=c3ccc(O)c(OC)c3=CN1CC2,CNP0076564.0_out_converted.sdf,0.9195224662065916,339.39100000000013,"[-7.666, -6.922, -6.735, -6.617, -6.586, -6.522, -6.446, -6.402, -6.374, -6.346, -6.338, -6.264, -6.246, -6.202, -6.178, -6.071, -6.062, -6.02, -5.966, -5.952]",cocount
COc1cc2c(cc1O)[C@H]1C=c3ccc(OC)c(OC)c3=CN1CC2,CNP0289062.0_out_converted.sdf,0.9195224662065916,339.39100000000013,"[-7.678, -7.637, -7.507, -7.301, -7.287, -7.224, -7.151, -7.149, -7.133, -7.108, -6.953, -6.937, -6.936, -6.919, -6.857, -6.789, -6.72, -6.713, -6.686, -6.584]",cocount
COc1cc2c(cc1O)CCN1C=c3c(OC)c(OC)ccc3=C[C@H]21,CNP0603596.0_out_converted.sdf,0.9195224662065916,339.391,"[-7.689, -7.279, -6.862, -6.771, -6.75, -6.749, -6.554, -6.528, -6.488, -6.39, -6.386, -6.377, -6.376, -6.342, -6.309, -6.277, -6.274, -6.236, -6.192]",cocount
COc1c2c(nc3occc13)C(=N)C[C@H]1CC(C)(C)C(=O)[C@@]21OC,CNP0424684.1_out_converted.sdf,0.915455348482482,328.36800000000005,"[-8.064, -7.044, -7.019, -6.966, -6.833, -6.775, -6.686, -6.619, -6.538, -6.448, -6.417, -6.339, -6.339, -6.256, -6.235, -6.129, -6.105, -6.033, -5.957, -5.924]",cocount
COc1ccc([C@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc1,CPD-7080_out_converted.sdf,0.9145189182386708,285.275,"[-8.301, -8.167, -8.007, -7.802, -7.119, -6.784, -6.772, -6.724, -6.618, -6.48, -6.448, -6.374, -6.355, -6.334, -6.33, -6.306, -6.286, -6.22, -6.16, -5.984]",plant
COc1cc2c(cc1OC)[C@@H]1C(C)=c3ccc(OC)c(O)c3=CN1CC2,CNP0549196.0_out_converted.sdf,0.913975154578268,353.4180000000001,"[-7.125, -7.059, -6.855, -6.673, -6.578, -6.486, -6.481, -6.446, -6.4, -6.4, -6.391, -6.304, -6.295, -6.258, -6.142, -6.067, -6.034, -6.021, -5.964, -5.958]",cocount
COc1cc2c(cc1OC)[C@@H]1C(C)=c3ccc(O)c(OC)c3=CN1CC2,CNP0076741.0_out_converted.sdf,0.913975154578268,353.4180000000001,"[-7.872, -7.532, -6.943, -6.924, -6.824, -6.458, -6.433, -6.351, -6.273, -6.213, -6.168, -6.162, -6.159, -6.116, -6.054, -6.029, -5.981, -5.969, -5.94, -5.876]",cocount
COc1cc2c(cc1O)CCN1C=c3c(OC)c(OC)ccc3=C(C)[C@@H]21,CNP0485376.0_out_converted.sdf,0.913975154578268,353.41800000000006,"[-7.008, -6.743, -6.438, -6.4, -6.384, -6.361, -6.29, -6.267, -6.251, -6.249, -6.207, -6.189, -6.154, -6.143, -6.14, -6.1, -6.061, -6.027, -5.96, -5.874]",cocount
COc1cc(O)c([C@H]2COc3cc(O)ccc3C2)cc1OC,CNP0422918.2_out_converted.sdf,0.9122385979722372,302.326,"[-7.92, -7.332, -7.2, -7.081, -6.891, -6.857, -6.825, -6.676, -6.648, -6.563, -6.494, -6.488, -6.482, -6.464, -6.427, -6.317, -6.308, -6.286, -6.276, -6.221]",cocount
COc1ccc([C@@H]2COc3c(ccc(OC)c3O)C2)c(O)c1,CNP0426613.1_out_converted.sdf,0.9122385979722372,302.326,"[-7.48, -7.309, -6.951, -6.527, -6.525, -6.403, -6.327, -6.305, -6.305, -6.262, -6.252, -6.212, -6.175, -6.167, -6.13, -6.122, -6.106, -6.081, -6.062, -5.846]",cocount
COc1ccc(CC[C@H]2c3cc(OC)c(O)cc3CCN2C)cc1,CNP0424671.1_out_converted.sdf,0.9114436270914216,327.4240000000001,"[-7.658, -7.546, -7.517, -7.387, -7.081, -7.074, -6.4, -6.382, -6.224, -6.209, -6.186, -6.169, -6.163, -6.147, -6.113, -6.054, -6.051, -6.017, -5.915]",cocount
COc1cc2c(cc1OC)[C@H](Cc1cccc(O)c1)NCC2,CNP0115765.1_out_converted.sdf,0.91127864235933,299.37000000000006,"[-7.427, -7.311, -7.098, -7.047, -6.911, -6.771, -6.769, -6.706, -6.693, -6.685, -6.628, -6.579, -6.551, -6.529, -6.495, -6.475, -6.459, -6.371, -6.322, -6.219]",cocount
COc1ccc(C[C@@H]2NCCc3ccc(OC)c(O)c32)cc1,CNP0222826.1_out_converted.sdf,0.91127864235933,299.37,"[-7.349, -7.22, -7.109, -6.893, -6.593, -6.549, -6.439, -6.403, -6.4, -6.36, -6.303, -6.253, -6.185, -6.178, -6.173, -6.125, -6.119, -6.095, -6.047, -6.012]",cocount
COc1c2c(c(C(=O)O)c3c1[C@H](OC)O[C@H](OC)C3)CC(C)(C)C2,CNP0275723.1_out_converted.sdf,0.911149923012845,336.3840000000001,"[-6.824, -6.637, -6.491, -6.482, -6.35, -6.337, -6.112, -6.013, -5.986, -5.935, -5.925, -5.872, -5.868, -5.856, -5.853, -5.845, -5.816, -5.711, -5.603, -5.516]",cocount
COc1cc(OC)c2c(c1C)O[C@H](c1ccc(O)cc1)[C@@H](O)C2,CNP0160341.1_out_converted.sdf,0.9111402182003228,316.35300000000007,"[-7.529, -7.34, -6.904, -6.89, -6.783, -6.78, -6.599, -6.407, -6.237, -6.165, -6.159, -6.152, -6.119, -6.028, -6.003, -6.001, -5.958, -5.926, -5.874, -5.847]",cocount
CC[C@]12CCCN[C@H]1n1c(c(CCO)c3ccccc31)CC2,CNP0304248.1_out_converted.sdf,0.911048753650688,298.43000000000006,"[-7.67, -7.242, -7.098, -7.05, -7.041, -6.747, -6.706, -6.455, -6.432, -6.272, -6.19, -5.982, -5.981, -5.893, -5.834, -5.773, -5.718, -5.687, -5.678, -5.565]",cocount
COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc3c(c2)OCO3)ccc1O,CPD-8921_out_converted.sdf,0.9109970994259012,356.3740000000001,"[-8.966, -8.624, -8.262, -8.048, -8.041, -7.895, -7.824, -7.445, -7.394, -7.364, -7.345, -7.325, -7.275, -7.23, -7.217, -7.133, -7.105, -7.088, -7.027, -7.022]",plant
COc1c(C)c2c(c(O)c1CO)C(=O)C[C@H](c1ccccc1)O2,CNP0406085.1_out_converted.sdf,0.9107815962767968,314.337,"[-7.832, -7.269, -7.187, -7.155, -7.088, -6.984, -6.919, -6.751, -6.609, -6.479, -6.453, -6.374, -6.339, -6.274, -6.215, -6.175, -6.085, -6.059, -6.045, -6.012]",cocount
COc1c(O)ccc([C@H]2C=Cc3cc(O)ccc3O2)c1OC,CNP0163049.2_out_converted.sdf,0.9103123119565484,300.31000000000006,"[-7.595, -7.54, -7.516, -7.256, -7.126, -7.075, -7.015, -6.993, -6.935, -6.934, -6.823, -6.686, -6.584, -6.528, -6.495, -6.486, -6.468, -6.417, -6.371, -6.321]",cocount
CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CCN(C2)[C@@H]13,CNP0360043.6_out_converted.sdf,0.909896699822341,310.44100000000003,"[-6.578, -6.253, -6.159, -5.926, -5.877, -5.697, -5.69, -5.686, -5.59, -5.551, -5.534, -5.213, -5.069, -5.052, -5.049, -5.019, -5.015, -4.998, -4.971, -4.822]",cocount
COc1cc2c(cc1O)CCN(C)[C@H]2CCc1ccc(O)cc1,CNP0424729.1_out_converted.sdf,0.9094479624747588,313.397,"[-7.743, -7.723, -7.681, -7.578, -7.426, -7.373, -7.188, -6.913, -6.69, -6.649, -6.604, -6.544, -6.469, -6.402, -6.399, -6.388, -6.346, -6.344, -6.341, -6.315]",cocount
C[C@@H]1CC[C@@]2(C)[C@H](C[C@@H](O)C(=O)[C@H]2C)[C@@]1(C)CCc1ccoc1,CNP0424846.1_out_converted.sdf,0.906561518193143,318.457,"[-6.841, -6.815, -6.776, -6.678, -6.313, -6.189, -6.176, -5.982, -5.899, -5.862, -5.838, -5.825, -5.775, -5.717, -5.664, -5.655, -5.609, -5.601, -5.578, -5.573]",cocount
CN1C(=O)[C@H](O)[C@@H](c2ccccc2)[C@H]1[C@H](O)c1ccccc1,CNP0284948.8_out_converted.sdf,0.9063756845751868,297.35400000000004,"[-7.045, -6.788, -6.686, -6.534, -6.452, -6.222, -6.222, -6.211, -6.207, -6.098, -6.091, -6.087, -6.083, -6.077, -6.061, -6.009, -6.002, -5.83, -5.647, -5.578]",cocount
CN1C(=O)[C@H](O)[C@H](c2ccccc2)[C@H]1[C@@H](O)c1ccccc1,CNP0284948.14_out_converted.sdf,0.9063756845751868,297.35400000000004,"[-7.78, -7.687, -7.603, -7.193, -7.074, -6.892, -6.854, -6.62, -6.585, -6.54, -6.521, -6.477, -6.462, -6.355, -6.336, -6.314, -6.293, -6.25, -6.17, -6.05]",cocount
CC[C@@H]1C[C@H]2C[C@H]3[C@@H]1N(CC[C@@]31Nc3ccc(OC)cc3C1=O)C2,CNP0149072.1_out_converted.sdf,0.9061889044319392,326.4400000000001,"[-7.933, -7.847, -7.323, -7.25, -7.118, -7.042, -6.837, -6.816, -6.682, -6.51, -6.499, -6.483, -6.348, -6.342, -6.301, -6.269, -6.085, -6.081, -6.017]",cocount
COc1ccc([C@H]2CC(=O)c3c(O)cc(OC)cc3O2)c(O)c1,CNP0374343.1_out_converted.sdf,0.9054655542349797,316.309,"[-7.831, -7.771, -7.129, -7.126, -7.109, -6.966, -6.704, -6.637, -6.569, -6.554, -6.55, -6.494, -6.42, -6.383, -6.367, -6.367, -6.32, -6.307, -6.291, -6.248]",cocount
COc1ccccc1[C@H]1CC(=O)c2c(O)cc(O)c(OC)c2O1,CNP0303515.2_out_converted.sdf,0.9054655542349797,316.3090000000001,"[-7.46, -7.407, -7.268, -7.095, -7.032, -6.951, -6.795, -6.782, -6.653, -6.599, -6.548, -6.54, -6.538, -6.527, -6.483, -6.451, -6.447, -6.427, -6.328, -6.31]",cocount
COc1cc(O)c2c(c1)O[C@@H](c1ccc(OC)c(O)c1)CC2=O,CNP0222941.2_out_converted.sdf,0.9054655542349797,316.3090000000001,"[-7.416, -7.189, -7.026, -6.982, -6.926, -6.864, -6.805, -6.694, -6.623, -6.607, -6.581, -6.551, -6.521, -6.47, -6.34, -6.29, -6.277, -6.271, -6.234, -6.139]",cocount
COc1cc([C@H]2O[C@H](c3ccc4c(c3)OCO4)[C@H](C)[C@@H]2C)ccc1O,CNP0150015.9_out_converted.sdf,0.90517401654635,342.3910000000001,"[-8.071, -7.861, -7.686, -7.441, -7.373, -7.356, -7.201, -7.186, -7.111, -7.106, -6.925, -6.921, -6.814, -6.698, -6.636, -6.616, -6.568, -6.565, -6.483, -6.42]",cocount
COc1cc([C@@H]2O[C@@H](c3ccc4c(c3)OCO4)[C@H](C)[C@H]2C)ccc1O,CNP0150015.10_out_converted.sdf,0.90517401654635,342.3910000000001,"[-8.903, -8.797, -8.52, -7.881, -7.873, -7.405, -7.25, -7.223, -7.071, -6.931, -6.787, -6.787, -6.606, -6.584, -6.583, -6.578, -6.56, -6.552, -6.551, -6.42]",cocount
COc1cc([C@@H]2O[C@H](c3ccc4c(c3)OCO4)[C@H](C)[C@@H]2C)ccc1O,CNP0150015.8_out_converted.sdf,0.90517401654635,342.3910000000001,"[-8.091, -7.873, -7.795, -7.742, -7.675, -7.639, -7.347, -7.302, -7.181, -7.177, -7.17, -7.066, -6.968, -6.941, -6.907, -6.897, -6.851, -6.819, -6.7, -6.666]",cocount
COc1c(C(C)C)cc2c(=O)cc3c(cc2c1OC)C=C[C@H](O)C3(C)C,CNP0195084.2_out_converted.sdf,0.9048969101198878,354.446,"[-6.883, -6.876, -6.677, -6.582, -6.57, -6.564, -6.516, -6.461, -6.45, -6.403, -6.388, -6.368, -6.355, -6.339, -6.281, -6.268, -6.209, -6.182, -6.083]",cocount
COc1cc([C@@H]2COc3cc(O)ccc3C2=O)cc(OC)c1O,CNP0262713.1_out_converted.sdf,0.904629242436632,316.3090000000001,"[-7.536, -7.525, -7.478, -7.451, -7.335, -7.327, -7.295, -7.272, -7.266, -7.144, -7.105, -6.959, -6.923, -6.922, -6.914, -6.672, -6.607, -6.596, -6.577, -6.55]",cocount
COc1cc2c(c(O)c1C1=CC(=O)CC1)[C@@H]1C=CO[C@@H]1O2,CNP0424844.1_out_converted.sdf,0.9045101956373716,286.283,"[-7.305, -7.23, -7.133, -7.103, -7.024, -6.962, -6.779, -6.76, -6.729, -6.685, -6.636, -6.603, -6.577, -6.419, -6.417, -6.295, -6.232, -6.109, -6.103, -6.064]",cocount
COc1cc2c(cc1O)CCN(C)[C@H]2Cc1ccc(OC)c(OC)c1,CNP0291710.1_out_converted.sdf,0.9035030096424904,343.4230000000001,"[-7.244, -7.028, -6.929, -6.805, -6.726, -6.638, -6.506, -6.498, -6.49, -6.422, -6.403, -6.382, -6.38, -6.376, -6.364, -6.361, -6.328, -6.317, -6.302, -6.21]",cocount
COc1ccccc1/C=C\C[C@]1(O)C=CC(=O)CC1,CNP0318887.2_out_converted.sdf,0.90290500888075,258.317,"[-6.626, -6.586, -6.344, -6.328, -6.289, -6.289, -6.186, -6.156, -6.082, -6.063, -6.048, -6.007, -5.957, -5.917, -5.908, -5.892, -5.884, -5.823, -5.786, -5.765]",cocount
COc1cc(O)c2c(c1)O[C@H]1COc3cc(OC)c(OC)cc3[C@H]1C2=O,CNP0166204.1_out_converted.sdf,0.9025430335273044,358.3460000000001,"[-8.077, -7.224, -7.198, -7.03, -6.969, -6.947, -6.61, -6.591, -6.513, -6.363, -6.348, -6.334, -6.299, -6.298, -6.288, -6.192, -6.137, -6.116, -6.087, -6.06]",cocount
COc1ccc2c3c([nH]c2c1)[C@@H]1C[C@H]2C(C(C)=O)=COC[C@H]2[C@H](C3)N1C,CNP0278442.1_out_converted.sdf,0.9016816306659314,352.43400000000014,"[-7.892, -7.708, -7.201, -7.023, -7.016, -6.942, -6.685, -6.667, -6.617, -6.432, -6.416, -6.405, -6.394, -6.37, -6.334, -6.211, -6.175, -6.172, -6.143]",cocount
COc1ccc([C@H]2Oc3cc(OC)cc(O)c3C(=O)[C@H]2O)cc1,CNP0156249.1_out_converted.sdf,0.9016685532002444,316.309,"[-7.571, -7.556, -7.4, -7.303, -7.3, -7.109, -6.89, -6.844, -6.68, -6.675, -6.582, -6.573, -6.568, -6.525, -6.514, -6.489, -6.486, -6.376, -6.288, -6.254]",cocount
COc1cc(OC)c2c(c1)O[C@@H](c1ccc(O)cc1)[C@H](O)C2=O,CNP0341956.2_out_converted.sdf,0.9016685532002444,316.3090000000001,"[-7.569, -7.511, -7.271, -7.054, -6.947, -6.867, -6.832, -6.822, -6.819, -6.727, -6.684, -6.566, -6.525, -6.481, -6.453, -6.45, -6.39, -6.365, -6.339, -6.324]",cocount
COc1ccc2c(c1)[C@@H](Cc1ccc(O)cc1)NCC2,CNP0076917.1_out_converted.sdf,0.8999884696545932,269.344,"[-7.605, -7.383, -7.347, -7.328, -7.033, -6.817, -6.755, -6.625, -6.593, -6.564, -6.448, -6.424, -6.362, -6.353, -6.315, -6.278, -6.246, -6.242, -6.212]",cocount
CCC[S@](=O)c1ccc2nc(NC(=O)OC)[nH]c2c1,ALBENDAZOLE-S-OXIDE_out_converted.sdf,0.8999360171265322,281.337,"[-7.052, -6.741, -6.61, -6.536, -6.442, -6.293, -6.161, -5.979, -5.979, -5.911, -5.867, -5.8, -5.744, -5.689, -5.623, -5.617, -5.548, -5.496, -5.488, -5.448]",plant
COc1cc2c(cc1O)CCN(Cc1ccc(OC)c(OC)c1)[C@@H]2C,CNP0424226.1_out_converted.sdf,0.8998557871619125,343.42300000000006,"[-7.699, -7.342, -7.027, -6.841, -6.831, -6.814, -6.659, -6.58, -6.513, -6.506, -6.448, -6.436, -6.407, -6.338, -6.27, -6.269, -6.244, -6.244, -6.135, -6.13]",cocount
COC1=C[C@@]23CCN(C)[C@@H](Cc4cc(OC)c(O)cc42)C3=CC1=O,CNP0125209.2_out_converted.sdf,0.8994639957005788,327.3800000000001,"[-7.882, -7.301, -7.092, -6.831, -6.635, -6.504, -6.436, -6.394, -6.34, -6.253, -6.242, -6.204, -6.165, -6.159, -6.154, -6.091, -6.005, -5.998, -5.876, -5.85]",cocount
COC1=C[C@@]23CCN(C)[C@@H](Cc4ccc(OC)c(O)c42)[C@@H]3CC1=O,CNP0112861.5_out_converted.sdf,0.8994421523150167,329.39600000000013,"[-6.916, -6.793, -6.79, -6.531, -6.468, -6.302, -6.24, -6.217, -6.13, -6.076, -6.06, -5.95, -5.898, -5.79, -5.784, -5.78, -5.776, -5.744, -5.739]",cocount
COc1ccc2c(c1OC)OC[C@@H]1c3cc(O)c(OC)c(OC)c3O[C@H]21,CNP0115074.1_out_converted.sdf,0.8980145942461024,360.36200000000014,"[-7.557, -6.797, -6.79, -6.747, -6.574, -6.552, -6.402, -6.393, -6.318, -6.255, -6.208, -6.204, -6.157, -6.14, -5.989, -5.956, -5.933, -5.866, -5.858]",cocount
COc1c(O)cc2c(c1OC)OC[C@@H]1c3cc4c(cc3O[C@H]21)OCO4,CNP0114303.2_out_converted.sdf,0.8975645688161473,344.3190000000001,"[-8.427, -8.363, -7.767, -7.6, -7.549, -7.472, -7.352, -7.216, -6.892, -6.835, -6.82, -6.789, -6.607, -6.536, -6.465, -6.384, -6.35, -6.331, -6.326, -6.312]",cocount
COc1ccc2c(c1)OC[C@H](c1cc(O)c(OC)c(O)c1OC)C2,CNP0216523.1_out_converted.sdf,0.8963952463126063,332.3520000000001,"[-7.708, -6.67, -6.606, -6.478, -6.354, -6.145, -6.138, -5.989, -5.937, -5.911, -5.903, -5.898, -5.883, -5.88, -5.836, -5.816, -5.799, -5.774, -5.76, -5.671]",cocount
COC1=CC(=O)C=C(C)[C@]12Oc1cc(OC)cc(O)c1C2=O,CPD-17799_out_converted.sdf,0.8963570664162726,302.28200000000004,"[-7.807, -7.741, -7.12, -7.03, -6.992, -6.979, -6.847, -6.769, -6.717, -6.713, -6.675, -6.629, -6.543, -6.378, -6.357, -6.135, -6.13, -6.082, -6.036, -5.84]",plant
COc1cc([C@H]2COCO[C@H]2c2ccc(O)c(OC)c2)ccc1O,CNP0147431.3_out_converted.sdf,0.8962700546240339,332.35200000000003,"[-7.457, -6.836, -6.718, -6.718, -6.523, -6.522, -6.519, -6.509, -6.493, -6.467, -6.451, -6.435, -6.417, -6.353, -6.239, -6.199, -6.188, -6.14, -6.106, -6.037]",cocount
COC(=O)N1CCc2cc(OC)c(OC)c3c2[C@@H]1Cc1ccc(O)cc1-3,CNP0150434.1_out_converted.sdf,0.895188750986352,355.3900000000001,"[-7.706, -7.666, -7.445, -7.329, -7.053, -7.036, -7.016, -6.895, -6.851, -6.682, -6.63, -6.578, -6.51, -6.505, -6.412, -6.371, -6.254, -6.217, -6.141, -6.099]",cocount
COC(=O)N1CCc2cc(OC)c(OC)c3c2[C@H]1Cc1ccc(O)cc1-3,CNP0150434.2_out_converted.sdf,0.895188750986352,355.3900000000001,"[-7.122, -7.037, -6.846, -6.83, -6.801, -6.701, -6.682, -6.48, -6.469, -6.409, -6.4, -6.315, -6.288, -6.263, -6.257, -6.234, -6.221, -6.16, -6.0, -5.914]",cocount
COc1cc2c(cc1OC)[C@@H]1Oc3cc4c(cc3[C@]1(O)CO2)OCO4,CNP0104094.2_out_converted.sdf,0.8944262085981054,344.31900000000013,"[-8.306, -7.619, -7.404, -7.121, -7.112, -7.007, -6.955, -6.927, -6.818, -6.714, -6.613, -6.588, -6.584, -6.534, -6.511, -6.398, -6.372, -6.343, -6.286, -6.278]",cocount
COc1ccc2c(c1OC)C[C@H]1c3c(cc4c(c3-2)OCO4)[C@H](O)CN1C,CNP0260126.2_out_converted.sdf,0.8937924873049464,355.3900000000001,"[-7.513, -7.504, -7.128, -7.03, -6.998, -6.941, -6.893, -6.852, -6.838, -6.831, -6.814, -6.757, -6.717, -6.577, -6.539, -6.537, -6.493, -6.448, -6.419, -6.416]",cocount
COc1ccc2c(c1OC)[C@H](O)[C@@H]1c3c(cc4c(c3-2)OCO4)CCN1C,CNP0120926.1_out_converted.sdf,0.8937924873049464,355.39000000000016,"[-7.55, -7.502, -7.175, -7.053, -7.009, -6.948, -6.825, -6.807, -6.777, -6.762, -6.75, -6.739, -6.723, -6.717, -6.681, -6.667, -6.659, -6.63, -6.584, -6.511]",cocount
COc1cc2c(cc1OC)[C@@H](O)[C@H]1c3c(cc4c(c3-2)OCO4)CCN1C,CNP0236390.1_out_converted.sdf,0.8937924873049464,355.39000000000016,"[-7.663, -7.354, -7.304, -7.275, -7.264, -7.227, -7.212, -7.145, -7.139, -7.08, -7.069, -7.01, -6.999, -6.996, -6.982, -6.948, -6.942, -6.909, -6.813, -6.705]",cocount
COc1cc2c(cc1OC)[C@H]1Cc3c(cc(O)c4c3OCO4)[C@@H](C2)N1C,CNP0425502.1_out_converted.sdf,0.8937558749398403,355.3900000000001,"[-7.779, -7.685, -7.532, -7.385, -7.083, -6.753, -6.737, -6.45, -6.442, -6.262, -6.257, -6.206, -6.174, -6.118, -6.071, -6.052, -6.038, -6.028, -5.899, -5.899]",cocount
CCO[C@@H]1c2ccc(OC)c(O)c2[C@]23CC=C(OC)C[C@H]2[C@H]1N(C)CC3,CNP0424101.1_out_converted.sdf,0.8931773242161629,359.4660000000001,"[-6.94, -6.91, -6.527, -6.395, -6.304, -6.296, -6.256, -6.119, -6.115, -6.1, -6.081, -6.068, -6.011, -5.928, -5.918, -5.855, -5.804, -5.724, -5.686, -5.683]",cocount
COC1=CC(=O)C=C(C)[C@]12Oc1c(Cl)c(OC)cc(O)c1C2=O,CPD-17792_out_converted.sdf,0.8928370432348474,336.72700000000003,"[-7.119, -6.982, -6.959, -6.829, -6.78, -6.715, -6.68, -6.608, -6.55, -6.549, -6.488, -6.314, -6.299, -6.169, -6.126, -6.109, -6.04, -6.039, -6.022, -5.978]",plant
COC/C=C/c1ccc2c(c1)C[C@H](O)C(C)(C)O2,CNP0275399.1_out_converted.sdf,0.8924867976384475,248.32199999999995,"[-6.902, -6.513, -6.322, -6.2, -6.182, -6.084, -6.067, -5.862, -5.798, -5.781, -5.714, -5.641, -5.576, -5.563, -5.493, -5.481, -5.456, -5.434, -5.302, -5.287]",cocount
COc1ccc2[nH]c3c(c2c1)CCN1C[C@H]2C[C@H]([C@@H](C)O)[C@@H]1[C@H]3C2,CNP0199897.2_out_converted.sdf,0.8920003587902388,326.44000000000005,"[-7.141, -6.309, -6.27, -6.215, -5.939, -5.868, -5.842, -5.814, -5.655, -5.546, -5.524, -5.446, -5.279, -5.255, -5.222, -5.208, -5.184, -5.155, -5.142, -4.913]",cocount
CCOC(=O)Nc1cccc2c1CN(C)C[C@@H]2c1ccc(Cl)cc1,CNP0410694.1_out_converted.sdf,0.8917732547091357,344.842,"[-7.367, -7.277, -7.218, -6.858, -6.753, -6.706, -6.662, -6.636, -6.423, -6.423, -6.246, -6.234, -6.198, -6.152, -6.102, -6.084, -6.074, -6.017, -5.967, -5.903]",cocount
C[C@@H](O)C1=CN2[C@H]3C[C@@H]1[C@@H](CO)[C@@H]2Cc1c3n(C)c2ccccc12,CNP0108519.2_out_converted.sdf,0.8914344658687249,324.42400000000004,"[-7.54, -7.348, -7.096, -6.971, -6.927, -6.915, -6.88, -6.703, -6.699, -6.669, -6.649, -6.621, -6.545, -6.514, -6.415, -6.369, -6.353, -6.324, -6.178, -6.116]",cocount
COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@H](C)[C@H]2C)ccc1O,CNP0251505.5_out_converted.sdf,0.8913279262679935,328.408,"[-7.721, -7.468, -7.327, -7.22, -7.053, -6.918, -6.902, -6.855, -6.85, -6.73, -6.53, -6.506, -6.466, -6.454, -6.429, -6.344, -6.306, -6.254, -6.184, -6.102]",cocount
CN1CCc2cc3c(cc2[C@H]1Cc1ccc2c(c1C(=O)O)OCO2)OCO3,CNP0479805.2_out_converted.sdf,0.891026713894567,369.37300000000016,"[-8.855, -8.198, -7.912, -7.862, -7.829, -7.694, -7.69, -7.638, -7.492, -7.424, -7.332, -7.292, -7.25, -7.21, -7.189, -7.156, -7.149, -7.132, -7.078, -7.069]",cocount
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,CPD-21015_out_converted.sdf,0.8910262977655083,319.336,"[-7.259, -6.96, -6.863, -6.789, -6.764, -6.662, -6.661, -6.608, -6.586, -6.459, -6.439, -6.433, -6.429, -6.382, -6.338, -6.306, -6.266, -6.167, -6.127, -6.076]",plant
1 smiles filename qed molecular_weight vina_scores source
2 COc1ccc2c(c1OC)O[C@@H](c1ccc(O)cc1)CC2=O CNP0298859.1_out_converted.sdf 0.9431599110333964 300.31000000000006 [-7.376, -7.217, -7.175, -7.167, -6.894, -6.807, -6.792, -6.784, -6.672, -6.635, -6.544, -6.535, -6.492, -6.472, -6.43, -6.377, -6.348, -6.304, -6.275, -6.198] cocount
3 COc1cc2c(c(OC)c1O)C(=O)C[C@H](c1ccccc1)O2 CNP0367149.1_out_converted.sdf 0.9431599110333964 300.31 [-7.518, -7.479, -7.246, -7.159, -7.13, -6.979, -6.889, -6.718, -6.673, -6.6, -6.589, -6.556, -6.319, -6.27, -6.266, -6.082, -6.081, -6.061, -5.907, -5.857] cocount
4 N#Cc1ccc2c(c1)CO[C@@]2(CCCN)c1ccc(F)cc1 C16609_out_converted.sdf 0.9421342055973712 296.34499999999997 [-6.936, -6.593, -6.563, -6.547, -6.504, -6.479, -6.381, -6.209, -6.192, -6.126, -6.045, -6.011, -5.919, -5.847, -5.775, -5.763, -5.744, -5.726, -5.696, -5.652] plant
5 COc1ccc2c(c1)OC[C@H](c1ccc(O)cc1OC)C2 CNP0137324.1_out_converted.sdf 0.9414209547334292 286.32700000000006 [-7.843, -7.294, -7.139, -6.652, -6.529, -6.294, -6.19, -6.175, -6.162, -6.156, -6.064, -6.019, -6.004, -5.87, -5.802, -5.785, -5.698, -5.677, -5.619, -5.601] cocount
6 COc1ccc(C[C@@H]2NC(=O)c3ccccc3N2C)cc1 CNP0281452.1_out_converted.sdf 0.93987547399675 282.343 [-7.773, -7.6, -7.595, -7.49, -7.465, -7.44, -7.18, -7.176, -7.148, -6.959, -6.647, -6.626, -6.558, -6.556, -6.468, -6.442, -6.442, -6.304, -6.193, -6.058] cocount
7 N#Cc1ccc2c(c1)CO[C@]2(CCC(=O)O)c1ccc(F)cc1 C16610_out_converted.sdf 0.9398645104928156 311.31199999999995 [-7.361, -7.316, -7.179, -7.086, -6.946, -6.799, -6.718, -6.695, -6.674, -6.638, -6.613, -6.603, -6.602, -6.583, -6.522, -6.474, -6.467, -6.411, -6.401, -6.257] plant
8 COc1ccc2c(c1)OC=C(c1ccc(OC)c(OC)c1)[C@@H]2O CNP0079565.1_out_converted.sdf 0.939078436461024 314.33700000000005 [-7.087, -7.0, -6.979, -6.31, -6.279, -6.18, -6.156, -6.148, -6.13, -6.129, -6.121, -6.01, -6.005, -5.993, -5.903, -5.891, -5.832, -5.826, -5.738, -5.708] cocount
9 COc1ccc2c(c1)OC=C(c1ccc(OC)c(OC)c1)[C@H]2O CNP0079565.2_out_converted.sdf 0.939078436461024 314.33700000000005 [-7.551, -7.456, -7.369, -7.036, -6.95, -6.666, -6.641, -6.544, -6.5, -6.352, -6.305, -6.075, -6.066, -6.061, -6.051, -6.042, -5.961, -5.894, -5.785, -5.771] cocount
10 COc1ccc2c(c1)[C@H](Cc1ccc(O)cc1)N(C)CC2 CNP0164806.1_out_converted.sdf 0.9388425776825406 283.37100000000004 [-6.918, -6.908, -6.785, -6.673, -6.5, -6.413, -6.365, -6.336, -6.331, -6.328, -6.309, -6.29, -6.256, -6.244, -6.24, -6.212, -6.171, -6.141, -6.097, -6.066] cocount
11 COc1cc2c(cc1O)CCN(Cc1ccc3c(c1)OCO3)[C@@H]2C CNP0311505.1_out_converted.sdf 0.9377002937131602 327.38000000000005 [-7.926, -7.921, -7.564, -7.414, -7.375, -7.243, -7.079, -7.075, -7.06, -7.03, -7.027, -6.976, -6.944, -6.941, -6.869, -6.857, -6.825, -6.726, -6.689, -6.648] cocount
12 COc1ccc(C[C@@]2(O)COc3cc(OC)ccc3C2=O)cc1 CNP0359807.1_out_converted.sdf 0.9374977190740028 314.33700000000005 [-7.594, -7.531, -7.488, -7.403, -7.368, -7.149, -7.005, -7.004, -6.862, -6.789, -6.689, -6.619, -6.616, -6.615, -6.596, -6.576, -6.538, -6.514, -6.458, -6.374] cocount
13 CC(C)[C@@H](O)CC[C@@]1(C)C=Cc2c(c3ccccc3n(C)c2=O)O1 CNP0127888.2_out_converted.sdf 0.9348939240149629 327.4240000000001 [-8.188, -7.544, -7.486, -7.331, -7.186, -7.151, -7.131, -7.089, -7.044, -6.669, -6.627, -6.598, -6.542, -6.519, -6.48, -6.468, -6.36, -6.347, -6.265, -6.239] cocount
14 COc1c(C)c2c(c(OC)c1CO)C(=O)C[C@H](c1ccccc1)O2 CNP0194548.1_out_converted.sdf 0.9334354446474636 328.364 [-7.282, -6.94, -6.863, -6.825, -6.792, -6.629, -6.568, -6.567, -6.507, -6.482, -6.43, -6.37, -6.365, -6.357, -6.301, -6.229, -6.17, -6.168, -6.116, -6.073] cocount
15 COc1cc(OC)c2c(c1OC)O[C@@H]1c3ccc(O)cc3OC[C@H]21 CNP0173409.1_out_converted.sdf 0.9330102886046322 330.33600000000007 [-7.971, -7.484, -6.983, -6.818, -6.8, -6.756, -6.733, -6.661, -6.613, -6.573, -6.49, -6.321, -6.299, -6.247, -6.227, -6.214, -6.184, -6.056, -6.049, -5.986] cocount
16 COc1ccc2c(c1O)OC[C@@H]1c3ccc(OC)c(OC)c3O[C@H]21 CNP0182058.1_out_converted.sdf 0.9330102886046322 330.33600000000007 [-7.95, -7.199, -6.989, -6.792, -6.763, -6.702, -6.561, -6.547, -6.506, -6.457, -6.373, -6.296, -6.276, -6.102, -6.055, -5.993, -5.95, -5.948, -5.9, -5.847] cocount
17 COc1ccc2c(c1O)[C@H]1Cc3ccc(OC)c(OC)c3CN1CC2 CNP0104142.1_out_converted.sdf 0.9297533868642648 341.40700000000015 [-7.415, -7.013, -6.872, -6.831, -6.742, -6.667, -6.664, -6.656, -6.638, -6.625, -6.546, -6.5, -6.496, -6.42, -6.36, -6.228, -6.196, -6.176, -6.107, -6.088] cocount
18 COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(O)c3CN1CC2 CPD-20734_out_converted.sdf 0.9297533868642648 341.40700000000015 [-6.887, -6.774, -6.566, -6.358, -6.288, -6.271, -6.201, -6.158, -6.099, -6.021, -6.018, -6.006, -6.001, -5.997, -5.964, -5.962, -5.929, -5.888, -5.846, -5.806] plant
19 COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2 S-TETRAHYDROCOLUMBAMINE_out_converted.sdf 0.9297533868642648 341.40700000000015 [-6.707, -6.677, -6.569, -6.503, -6.367, -6.356, -6.303, -6.267, -6.21, -6.193, -6.173, -6.146, -6.127, -6.085, -6.063, -5.978, -5.91, -5.895, -5.887, -5.826] plant
20 COc1ccc([C@@H]2Oc3cc(O)cc(OC)c3C(=O)[C@H]2OC)cc1 CNP0424527.1_out_converted.sdf 0.9290163686103016 330.33600000000007 [-7.797, -7.337, -7.16, -6.697, -6.626, -6.591, -6.553, -6.469, -6.418, -6.208, -6.147, -5.99, -5.983, -5.97, -5.82, -5.794, -5.719] cocount
21 COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(O)c3[C@H](C2)N1C CNP0113977.1_out_converted.sdf 0.928713055701298 341.4070000000001 [-7.02, -6.86, -6.635, -6.619, -6.573, -6.449, -6.419, -6.372, -6.298, -6.265, -6.146, -6.122, -6.102, -6.099, -6.001, -5.956, -5.92, -5.907, -5.844, -5.833] cocount
22 COc1ccc([C@H]2CC(=O)c3c(OC)cc(O)cc3O2)c(OC)c1 CNP0331944.1_out_converted.sdf 0.928253146275264 330.33600000000007 [-7.725, -7.3, -7.199, -7.069, -6.988, -6.969, -6.912, -6.815, -6.738, -6.705, -6.623, -6.577, -6.566, -6.563, -6.554, -6.45, -6.416, -6.297, -6.278, -6.238] cocount
23 COc1c(O)c2c(c(OC)c1OC)C(=O)C[C@H](c1ccccc1)O2 CNP0397304.1_out_converted.sdf 0.928253146275264 330.33599999999996 [-7.243, -6.945, -6.724, -6.68, -6.6, -6.575, -6.548, -6.433, -6.433, -6.368, -6.314, -6.305, -6.277, -6.276, -6.232, -6.229, -6.182, -6.151, -6.146, -5.946] cocount
24 COc1ccccc1[C@H]1CC(=O)c2c(OC)cc(O)c(OC)c2O1 CNP0379100.1_out_converted.sdf 0.928253146275264 330.33600000000007 [-6.889, -6.674, -6.618, -6.567, -6.536, -6.529, -6.475, -6.465, -6.465, -6.457, -6.425, -6.422, -6.385, -6.368, -6.354, -6.299, -6.254, -6.214, -6.21, -6.139] cocount
25 COc1c(O)c2c(c(OC)c1OC)O[C@@H](c1ccccc1)CC2=O CNP0201419.1_out_converted.sdf 0.928253146275264 330.33600000000007 [-8.04, -7.314, -6.96, -6.925, -6.737, -6.551, -6.493, -6.31, -6.264, -6.253, -6.246, -6.209, -6.041, -6.024, -5.96, -5.937, -5.733, -5.71, -5.688] cocount
26 Cc1ccc(O)cc1CC[C@@H]1C(=O)CC[C@]2(C)C(=O)CC[C@@H]12 CPD-13708_out_converted.sdf 0.9276611191654786 300.398 [-7.798, -7.789, -7.738, -7.726, -7.587, -7.583, -7.568, -7.567, -7.541, -7.518, -7.414, -7.364, -7.302, -7.274, -7.235, -7.232, -7.211, -7.2, -7.154, -7.109] plant
27 COc1cc2c(c(O)c1OC)[C@@]13CC[C@@H](OC)C[C@@H]1N(CC3)C2 CNP0285736.1_out_converted.sdf 0.927195253178508 319.40100000000007 [-7.502, -6.567, -6.527, -6.422, -6.312, -6.261, -6.116, -6.093, -6.08, -6.076, -5.979, -5.966, -5.84, -5.811, -5.73, -5.69, -5.671, -5.651, -5.565, -5.418] cocount
28 COc1cc2c3c(c1OC)-c1cc(O)ccc1C[C@H]3N(C)CC2 CNP0181595.1_out_converted.sdf 0.9248746663925728 311.3810000000001 [-7.502, -7.365, -7.235, -7.057, -6.836, -6.799, -6.776, -6.565, -6.452, -6.447, -6.419, -6.398, -6.336, -6.327, -6.264, -6.249, -6.163, -6.128, -6.124, -6.098] cocount
29 COc1cc2c(cc1[C@H]1COc3cc(O)ccc3C1)OCO2 CNP0412522.2_out_converted.sdf 0.9239340896053212 300.31000000000006 [-8.976, -7.899, -7.446, -7.41, -7.248, -7.199, -7.056, -7.02, -6.649, -6.641, -6.627, -6.563, -6.544, -6.525, -6.458, -6.417, -6.364, -6.353, -6.32, -6.276] cocount
30 COc1ccc2c(c1)O[C@@H]1c3cc(OC)c(O)cc3OC[C@H]21 CNP0210135.1_out_converted.sdf 0.923602879469534 300.31000000000006 [-7.969, -7.532, -7.226, -7.104, -7.085, -7.076, -6.957, -6.884, -6.535, -6.41, -6.352, -6.296, -6.21, -6.15, -6.141, -6.11, -6.084, -5.94, -5.869, -5.868] cocount
31 COc1ccc2c(c1)OC[C@H]1c3c(O)cc(OC)cc3O[C@@H]21 CNP0149560.1_out_converted.sdf 0.923602879469534 300.31 [-8.596, -7.923, -7.157, -7.051, -6.997, -6.675, -6.46, -6.453, -6.447, -6.446, -6.329, -6.25, -6.239, -6.219, -6.167, -6.161, -6.137, -6.098, -6.045] cocount
32 COc1ccc2c(c1)OC[C@@H]1c3ccc(OC)c(O)c3O[C@H]21 CNP0424299.1_out_converted.sdf 0.923602879469534 300.31 [-7.93, -7.922, -7.799, -7.495, -7.445, -6.786, -6.773, -6.73, -6.685, -6.647, -6.574, -6.534, -6.27, -6.208, -6.204, -6.179, -6.176, -6.081, -5.829] cocount
33 COc1cc2c(cc1OC)[C@@H]1Cc3ccc(O)c(OC)c3C[C@H]1CC2 CNP0420112.1_out_converted.sdf 0.9215354415743316 340.41900000000015 [-7.337, -7.204, -6.78, -6.691, -6.647, -6.647, -6.641, -6.539, -6.502, -6.368, -6.263, -6.208, -6.185, -6.177, -6.171, -6.143, -6.115, -6.112, -6.065, -5.999] cocount
34 COc1cc2c3c(c1OC)[C@@]1(C=CC(=O)C[C@@H]1OC)C[C@H]3NCC2 CNP0283330.1_out_converted.sdf 0.91999531788349 329.39600000000013 [-7.239, -7.011, -7.005, -7.005, -6.829, -6.721, -6.506, -6.436, -6.425, -6.404, -6.39, -6.381, -6.371, -6.074, -6.068, -6.049, -5.966, -5.929, -5.845, -5.837] cocount
35 COc1cc2c3c(c1OC)-c1cc4c(cc1C[C@H]3NCC2)OCO4 CNP0192368.2_out_converted.sdf 0.919970481487903 325.36400000000015 [-8.171, -7.698, -7.523, -7.275, -7.167, -7.077, -7.07, -7.07, -6.922, -6.765, -6.762, -6.725, -6.7, -6.687, -6.667, -6.51, -6.503, -6.454, -6.348, -6.34] cocount
36 COc1cc2c(cc1OC)[C@H]1C=c3ccc(O)c(OC)c3=CN1CC2 CNP0076564.0_out_converted.sdf 0.9195224662065916 339.39100000000013 [-7.666, -6.922, -6.735, -6.617, -6.586, -6.522, -6.446, -6.402, -6.374, -6.346, -6.338, -6.264, -6.246, -6.202, -6.178, -6.071, -6.062, -6.02, -5.966, -5.952] cocount
37 COc1cc2c(cc1O)[C@H]1C=c3ccc(OC)c(OC)c3=CN1CC2 CNP0289062.0_out_converted.sdf 0.9195224662065916 339.39100000000013 [-7.678, -7.637, -7.507, -7.301, -7.287, -7.224, -7.151, -7.149, -7.133, -7.108, -6.953, -6.937, -6.936, -6.919, -6.857, -6.789, -6.72, -6.713, -6.686, -6.584] cocount
38 COc1cc2c(cc1O)CCN1C=c3c(OC)c(OC)ccc3=C[C@H]21 CNP0603596.0_out_converted.sdf 0.9195224662065916 339.391 [-7.689, -7.279, -6.862, -6.771, -6.75, -6.749, -6.554, -6.528, -6.488, -6.39, -6.386, -6.377, -6.376, -6.342, -6.309, -6.277, -6.274, -6.236, -6.192] cocount
39 COc1c2c(nc3occc13)C(=N)C[C@H]1CC(C)(C)C(=O)[C@@]21OC CNP0424684.1_out_converted.sdf 0.915455348482482 328.36800000000005 [-8.064, -7.044, -7.019, -6.966, -6.833, -6.775, -6.686, -6.619, -6.538, -6.448, -6.417, -6.339, -6.339, -6.256, -6.235, -6.129, -6.105, -6.033, -5.957, -5.924] cocount
40 COc1ccc([C@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc1 CPD-7080_out_converted.sdf 0.9145189182386708 285.275 [-8.301, -8.167, -8.007, -7.802, -7.119, -6.784, -6.772, -6.724, -6.618, -6.48, -6.448, -6.374, -6.355, -6.334, -6.33, -6.306, -6.286, -6.22, -6.16, -5.984] plant
41 COc1cc2c(cc1OC)[C@@H]1C(C)=c3ccc(OC)c(O)c3=CN1CC2 CNP0549196.0_out_converted.sdf 0.913975154578268 353.4180000000001 [-7.125, -7.059, -6.855, -6.673, -6.578, -6.486, -6.481, -6.446, -6.4, -6.4, -6.391, -6.304, -6.295, -6.258, -6.142, -6.067, -6.034, -6.021, -5.964, -5.958] cocount
42 COc1cc2c(cc1OC)[C@@H]1C(C)=c3ccc(O)c(OC)c3=CN1CC2 CNP0076741.0_out_converted.sdf 0.913975154578268 353.4180000000001 [-7.872, -7.532, -6.943, -6.924, -6.824, -6.458, -6.433, -6.351, -6.273, -6.213, -6.168, -6.162, -6.159, -6.116, -6.054, -6.029, -5.981, -5.969, -5.94, -5.876] cocount
43 COc1cc2c(cc1O)CCN1C=c3c(OC)c(OC)ccc3=C(C)[C@@H]21 CNP0485376.0_out_converted.sdf 0.913975154578268 353.41800000000006 [-7.008, -6.743, -6.438, -6.4, -6.384, -6.361, -6.29, -6.267, -6.251, -6.249, -6.207, -6.189, -6.154, -6.143, -6.14, -6.1, -6.061, -6.027, -5.96, -5.874] cocount
44 COc1cc(O)c([C@H]2COc3cc(O)ccc3C2)cc1OC CNP0422918.2_out_converted.sdf 0.9122385979722372 302.326 [-7.92, -7.332, -7.2, -7.081, -6.891, -6.857, -6.825, -6.676, -6.648, -6.563, -6.494, -6.488, -6.482, -6.464, -6.427, -6.317, -6.308, -6.286, -6.276, -6.221] cocount
45 COc1ccc([C@@H]2COc3c(ccc(OC)c3O)C2)c(O)c1 CNP0426613.1_out_converted.sdf 0.9122385979722372 302.326 [-7.48, -7.309, -6.951, -6.527, -6.525, -6.403, -6.327, -6.305, -6.305, -6.262, -6.252, -6.212, -6.175, -6.167, -6.13, -6.122, -6.106, -6.081, -6.062, -5.846] cocount
46 COc1ccc(CC[C@H]2c3cc(OC)c(O)cc3CCN2C)cc1 CNP0424671.1_out_converted.sdf 0.9114436270914216 327.4240000000001 [-7.658, -7.546, -7.517, -7.387, -7.081, -7.074, -6.4, -6.382, -6.224, -6.209, -6.186, -6.169, -6.163, -6.147, -6.113, -6.054, -6.051, -6.017, -5.915] cocount
47 COc1cc2c(cc1OC)[C@H](Cc1cccc(O)c1)NCC2 CNP0115765.1_out_converted.sdf 0.91127864235933 299.37000000000006 [-7.427, -7.311, -7.098, -7.047, -6.911, -6.771, -6.769, -6.706, -6.693, -6.685, -6.628, -6.579, -6.551, -6.529, -6.495, -6.475, -6.459, -6.371, -6.322, -6.219] cocount
48 COc1ccc(C[C@@H]2NCCc3ccc(OC)c(O)c32)cc1 CNP0222826.1_out_converted.sdf 0.91127864235933 299.37 [-7.349, -7.22, -7.109, -6.893, -6.593, -6.549, -6.439, -6.403, -6.4, -6.36, -6.303, -6.253, -6.185, -6.178, -6.173, -6.125, -6.119, -6.095, -6.047, -6.012] cocount
49 COc1c2c(c(C(=O)O)c3c1[C@H](OC)O[C@H](OC)C3)CC(C)(C)C2 CNP0275723.1_out_converted.sdf 0.911149923012845 336.3840000000001 [-6.824, -6.637, -6.491, -6.482, -6.35, -6.337, -6.112, -6.013, -5.986, -5.935, -5.925, -5.872, -5.868, -5.856, -5.853, -5.845, -5.816, -5.711, -5.603, -5.516] cocount
50 COc1cc(OC)c2c(c1C)O[C@H](c1ccc(O)cc1)[C@@H](O)C2 CNP0160341.1_out_converted.sdf 0.9111402182003228 316.35300000000007 [-7.529, -7.34, -6.904, -6.89, -6.783, -6.78, -6.599, -6.407, -6.237, -6.165, -6.159, -6.152, -6.119, -6.028, -6.003, -6.001, -5.958, -5.926, -5.874, -5.847] cocount
51 CC[C@]12CCCN[C@H]1n1c(c(CCO)c3ccccc31)CC2 CNP0304248.1_out_converted.sdf 0.911048753650688 298.43000000000006 [-7.67, -7.242, -7.098, -7.05, -7.041, -6.747, -6.706, -6.455, -6.432, -6.272, -6.19, -5.982, -5.981, -5.893, -5.834, -5.773, -5.718, -5.687, -5.678, -5.565] cocount
52 COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc3c(c2)OCO3)ccc1O CPD-8921_out_converted.sdf 0.9109970994259012 356.3740000000001 [-8.966, -8.624, -8.262, -8.048, -8.041, -7.895, -7.824, -7.445, -7.394, -7.364, -7.345, -7.325, -7.275, -7.23, -7.217, -7.133, -7.105, -7.088, -7.027, -7.022] plant
53 COc1c(C)c2c(c(O)c1CO)C(=O)C[C@H](c1ccccc1)O2 CNP0406085.1_out_converted.sdf 0.9107815962767968 314.337 [-7.832, -7.269, -7.187, -7.155, -7.088, -6.984, -6.919, -6.751, -6.609, -6.479, -6.453, -6.374, -6.339, -6.274, -6.215, -6.175, -6.085, -6.059, -6.045, -6.012] cocount
54 COc1c(O)ccc([C@H]2C=Cc3cc(O)ccc3O2)c1OC CNP0163049.2_out_converted.sdf 0.9103123119565484 300.31000000000006 [-7.595, -7.54, -7.516, -7.256, -7.126, -7.075, -7.015, -6.993, -6.935, -6.934, -6.823, -6.686, -6.584, -6.528, -6.495, -6.486, -6.468, -6.417, -6.371, -6.321] cocount
55 CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CCN(C2)[C@@H]13 CNP0360043.6_out_converted.sdf 0.909896699822341 310.44100000000003 [-6.578, -6.253, -6.159, -5.926, -5.877, -5.697, -5.69, -5.686, -5.59, -5.551, -5.534, -5.213, -5.069, -5.052, -5.049, -5.019, -5.015, -4.998, -4.971, -4.822] cocount
56 COc1cc2c(cc1O)CCN(C)[C@H]2CCc1ccc(O)cc1 CNP0424729.1_out_converted.sdf 0.9094479624747588 313.397 [-7.743, -7.723, -7.681, -7.578, -7.426, -7.373, -7.188, -6.913, -6.69, -6.649, -6.604, -6.544, -6.469, -6.402, -6.399, -6.388, -6.346, -6.344, -6.341, -6.315] cocount
57 C[C@@H]1CC[C@@]2(C)[C@H](C[C@@H](O)C(=O)[C@H]2C)[C@@]1(C)CCc1ccoc1 CNP0424846.1_out_converted.sdf 0.906561518193143 318.457 [-6.841, -6.815, -6.776, -6.678, -6.313, -6.189, -6.176, -5.982, -5.899, -5.862, -5.838, -5.825, -5.775, -5.717, -5.664, -5.655, -5.609, -5.601, -5.578, -5.573] cocount
58 CN1C(=O)[C@H](O)[C@@H](c2ccccc2)[C@H]1[C@H](O)c1ccccc1 CNP0284948.8_out_converted.sdf 0.9063756845751868 297.35400000000004 [-7.045, -6.788, -6.686, -6.534, -6.452, -6.222, -6.222, -6.211, -6.207, -6.098, -6.091, -6.087, -6.083, -6.077, -6.061, -6.009, -6.002, -5.83, -5.647, -5.578] cocount
59 CN1C(=O)[C@H](O)[C@H](c2ccccc2)[C@H]1[C@@H](O)c1ccccc1 CNP0284948.14_out_converted.sdf 0.9063756845751868 297.35400000000004 [-7.78, -7.687, -7.603, -7.193, -7.074, -6.892, -6.854, -6.62, -6.585, -6.54, -6.521, -6.477, -6.462, -6.355, -6.336, -6.314, -6.293, -6.25, -6.17, -6.05] cocount
60 CC[C@@H]1C[C@H]2C[C@H]3[C@@H]1N(CC[C@@]31Nc3ccc(OC)cc3C1=O)C2 CNP0149072.1_out_converted.sdf 0.9061889044319392 326.4400000000001 [-7.933, -7.847, -7.323, -7.25, -7.118, -7.042, -6.837, -6.816, -6.682, -6.51, -6.499, -6.483, -6.348, -6.342, -6.301, -6.269, -6.085, -6.081, -6.017] cocount
61 COc1ccc([C@H]2CC(=O)c3c(O)cc(OC)cc3O2)c(O)c1 CNP0374343.1_out_converted.sdf 0.9054655542349797 316.309 [-7.831, -7.771, -7.129, -7.126, -7.109, -6.966, -6.704, -6.637, -6.569, -6.554, -6.55, -6.494, -6.42, -6.383, -6.367, -6.367, -6.32, -6.307, -6.291, -6.248] cocount
62 COc1ccccc1[C@H]1CC(=O)c2c(O)cc(O)c(OC)c2O1 CNP0303515.2_out_converted.sdf 0.9054655542349797 316.3090000000001 [-7.46, -7.407, -7.268, -7.095, -7.032, -6.951, -6.795, -6.782, -6.653, -6.599, -6.548, -6.54, -6.538, -6.527, -6.483, -6.451, -6.447, -6.427, -6.328, -6.31] cocount
63 COc1cc(O)c2c(c1)O[C@@H](c1ccc(OC)c(O)c1)CC2=O CNP0222941.2_out_converted.sdf 0.9054655542349797 316.3090000000001 [-7.416, -7.189, -7.026, -6.982, -6.926, -6.864, -6.805, -6.694, -6.623, -6.607, -6.581, -6.551, -6.521, -6.47, -6.34, -6.29, -6.277, -6.271, -6.234, -6.139] cocount
64 COc1cc([C@H]2O[C@H](c3ccc4c(c3)OCO4)[C@H](C)[C@@H]2C)ccc1O CNP0150015.9_out_converted.sdf 0.90517401654635 342.3910000000001 [-8.071, -7.861, -7.686, -7.441, -7.373, -7.356, -7.201, -7.186, -7.111, -7.106, -6.925, -6.921, -6.814, -6.698, -6.636, -6.616, -6.568, -6.565, -6.483, -6.42] cocount
65 COc1cc([C@@H]2O[C@@H](c3ccc4c(c3)OCO4)[C@H](C)[C@H]2C)ccc1O CNP0150015.10_out_converted.sdf 0.90517401654635 342.3910000000001 [-8.903, -8.797, -8.52, -7.881, -7.873, -7.405, -7.25, -7.223, -7.071, -6.931, -6.787, -6.787, -6.606, -6.584, -6.583, -6.578, -6.56, -6.552, -6.551, -6.42] cocount
66 COc1cc([C@@H]2O[C@H](c3ccc4c(c3)OCO4)[C@H](C)[C@@H]2C)ccc1O CNP0150015.8_out_converted.sdf 0.90517401654635 342.3910000000001 [-8.091, -7.873, -7.795, -7.742, -7.675, -7.639, -7.347, -7.302, -7.181, -7.177, -7.17, -7.066, -6.968, -6.941, -6.907, -6.897, -6.851, -6.819, -6.7, -6.666] cocount
67 COc1c(C(C)C)cc2c(=O)cc3c(cc2c1OC)C=C[C@H](O)C3(C)C CNP0195084.2_out_converted.sdf 0.9048969101198878 354.446 [-6.883, -6.876, -6.677, -6.582, -6.57, -6.564, -6.516, -6.461, -6.45, -6.403, -6.388, -6.368, -6.355, -6.339, -6.281, -6.268, -6.209, -6.182, -6.083] cocount
68 COc1cc([C@@H]2COc3cc(O)ccc3C2=O)cc(OC)c1O CNP0262713.1_out_converted.sdf 0.904629242436632 316.3090000000001 [-7.536, -7.525, -7.478, -7.451, -7.335, -7.327, -7.295, -7.272, -7.266, -7.144, -7.105, -6.959, -6.923, -6.922, -6.914, -6.672, -6.607, -6.596, -6.577, -6.55] cocount
69 COc1cc2c(c(O)c1C1=CC(=O)CC1)[C@@H]1C=CO[C@@H]1O2 CNP0424844.1_out_converted.sdf 0.9045101956373716 286.283 [-7.305, -7.23, -7.133, -7.103, -7.024, -6.962, -6.779, -6.76, -6.729, -6.685, -6.636, -6.603, -6.577, -6.419, -6.417, -6.295, -6.232, -6.109, -6.103, -6.064] cocount
70 COc1cc2c(cc1O)CCN(C)[C@H]2Cc1ccc(OC)c(OC)c1 CNP0291710.1_out_converted.sdf 0.9035030096424904 343.4230000000001 [-7.244, -7.028, -6.929, -6.805, -6.726, -6.638, -6.506, -6.498, -6.49, -6.422, -6.403, -6.382, -6.38, -6.376, -6.364, -6.361, -6.328, -6.317, -6.302, -6.21] cocount
71 COc1ccccc1/C=C\C[C@]1(O)C=CC(=O)CC1 CNP0318887.2_out_converted.sdf 0.90290500888075 258.317 [-6.626, -6.586, -6.344, -6.328, -6.289, -6.289, -6.186, -6.156, -6.082, -6.063, -6.048, -6.007, -5.957, -5.917, -5.908, -5.892, -5.884, -5.823, -5.786, -5.765] cocount
72 COc1cc(O)c2c(c1)O[C@H]1COc3cc(OC)c(OC)cc3[C@H]1C2=O CNP0166204.1_out_converted.sdf 0.9025430335273044 358.3460000000001 [-8.077, -7.224, -7.198, -7.03, -6.969, -6.947, -6.61, -6.591, -6.513, -6.363, -6.348, -6.334, -6.299, -6.298, -6.288, -6.192, -6.137, -6.116, -6.087, -6.06] cocount
73 COc1ccc2c3c([nH]c2c1)[C@@H]1C[C@H]2C(C(C)=O)=COC[C@H]2[C@H](C3)N1C CNP0278442.1_out_converted.sdf 0.9016816306659314 352.43400000000014 [-7.892, -7.708, -7.201, -7.023, -7.016, -6.942, -6.685, -6.667, -6.617, -6.432, -6.416, -6.405, -6.394, -6.37, -6.334, -6.211, -6.175, -6.172, -6.143] cocount
74 COc1ccc([C@H]2Oc3cc(OC)cc(O)c3C(=O)[C@H]2O)cc1 CNP0156249.1_out_converted.sdf 0.9016685532002444 316.309 [-7.571, -7.556, -7.4, -7.303, -7.3, -7.109, -6.89, -6.844, -6.68, -6.675, -6.582, -6.573, -6.568, -6.525, -6.514, -6.489, -6.486, -6.376, -6.288, -6.254] cocount
75 COc1cc(OC)c2c(c1)O[C@@H](c1ccc(O)cc1)[C@H](O)C2=O CNP0341956.2_out_converted.sdf 0.9016685532002444 316.3090000000001 [-7.569, -7.511, -7.271, -7.054, -6.947, -6.867, -6.832, -6.822, -6.819, -6.727, -6.684, -6.566, -6.525, -6.481, -6.453, -6.45, -6.39, -6.365, -6.339, -6.324] cocount
76 COc1ccc2c(c1)[C@@H](Cc1ccc(O)cc1)NCC2 CNP0076917.1_out_converted.sdf 0.8999884696545932 269.344 [-7.605, -7.383, -7.347, -7.328, -7.033, -6.817, -6.755, -6.625, -6.593, -6.564, -6.448, -6.424, -6.362, -6.353, -6.315, -6.278, -6.246, -6.242, -6.212] cocount
77 CCC[S@](=O)c1ccc2nc(NC(=O)OC)[nH]c2c1 ALBENDAZOLE-S-OXIDE_out_converted.sdf 0.8999360171265322 281.337 [-7.052, -6.741, -6.61, -6.536, -6.442, -6.293, -6.161, -5.979, -5.979, -5.911, -5.867, -5.8, -5.744, -5.689, -5.623, -5.617, -5.548, -5.496, -5.488, -5.448] plant
78 COc1cc2c(cc1O)CCN(Cc1ccc(OC)c(OC)c1)[C@@H]2C CNP0424226.1_out_converted.sdf 0.8998557871619125 343.42300000000006 [-7.699, -7.342, -7.027, -6.841, -6.831, -6.814, -6.659, -6.58, -6.513, -6.506, -6.448, -6.436, -6.407, -6.338, -6.27, -6.269, -6.244, -6.244, -6.135, -6.13] cocount
79 COC1=C[C@@]23CCN(C)[C@@H](Cc4cc(OC)c(O)cc42)C3=CC1=O CNP0125209.2_out_converted.sdf 0.8994639957005788 327.3800000000001 [-7.882, -7.301, -7.092, -6.831, -6.635, -6.504, -6.436, -6.394, -6.34, -6.253, -6.242, -6.204, -6.165, -6.159, -6.154, -6.091, -6.005, -5.998, -5.876, -5.85] cocount
80 COC1=C[C@@]23CCN(C)[C@@H](Cc4ccc(OC)c(O)c42)[C@@H]3CC1=O CNP0112861.5_out_converted.sdf 0.8994421523150167 329.39600000000013 [-6.916, -6.793, -6.79, -6.531, -6.468, -6.302, -6.24, -6.217, -6.13, -6.076, -6.06, -5.95, -5.898, -5.79, -5.784, -5.78, -5.776, -5.744, -5.739] cocount
81 COc1ccc2c(c1OC)OC[C@@H]1c3cc(O)c(OC)c(OC)c3O[C@H]21 CNP0115074.1_out_converted.sdf 0.8980145942461024 360.36200000000014 [-7.557, -6.797, -6.79, -6.747, -6.574, -6.552, -6.402, -6.393, -6.318, -6.255, -6.208, -6.204, -6.157, -6.14, -5.989, -5.956, -5.933, -5.866, -5.858] cocount
82 COc1c(O)cc2c(c1OC)OC[C@@H]1c3cc4c(cc3O[C@H]21)OCO4 CNP0114303.2_out_converted.sdf 0.8975645688161473 344.3190000000001 [-8.427, -8.363, -7.767, -7.6, -7.549, -7.472, -7.352, -7.216, -6.892, -6.835, -6.82, -6.789, -6.607, -6.536, -6.465, -6.384, -6.35, -6.331, -6.326, -6.312] cocount
83 COc1ccc2c(c1)OC[C@H](c1cc(O)c(OC)c(O)c1OC)C2 CNP0216523.1_out_converted.sdf 0.8963952463126063 332.3520000000001 [-7.708, -6.67, -6.606, -6.478, -6.354, -6.145, -6.138, -5.989, -5.937, -5.911, -5.903, -5.898, -5.883, -5.88, -5.836, -5.816, -5.799, -5.774, -5.76, -5.671] cocount
84 COC1=CC(=O)C=C(C)[C@]12Oc1cc(OC)cc(O)c1C2=O CPD-17799_out_converted.sdf 0.8963570664162726 302.28200000000004 [-7.807, -7.741, -7.12, -7.03, -6.992, -6.979, -6.847, -6.769, -6.717, -6.713, -6.675, -6.629, -6.543, -6.378, -6.357, -6.135, -6.13, -6.082, -6.036, -5.84] plant
85 COc1cc([C@H]2COCO[C@H]2c2ccc(O)c(OC)c2)ccc1O CNP0147431.3_out_converted.sdf 0.8962700546240339 332.35200000000003 [-7.457, -6.836, -6.718, -6.718, -6.523, -6.522, -6.519, -6.509, -6.493, -6.467, -6.451, -6.435, -6.417, -6.353, -6.239, -6.199, -6.188, -6.14, -6.106, -6.037] cocount
86 COC(=O)N1CCc2cc(OC)c(OC)c3c2[C@@H]1Cc1ccc(O)cc1-3 CNP0150434.1_out_converted.sdf 0.895188750986352 355.3900000000001 [-7.706, -7.666, -7.445, -7.329, -7.053, -7.036, -7.016, -6.895, -6.851, -6.682, -6.63, -6.578, -6.51, -6.505, -6.412, -6.371, -6.254, -6.217, -6.141, -6.099] cocount
87 COC(=O)N1CCc2cc(OC)c(OC)c3c2[C@H]1Cc1ccc(O)cc1-3 CNP0150434.2_out_converted.sdf 0.895188750986352 355.3900000000001 [-7.122, -7.037, -6.846, -6.83, -6.801, -6.701, -6.682, -6.48, -6.469, -6.409, -6.4, -6.315, -6.288, -6.263, -6.257, -6.234, -6.221, -6.16, -6.0, -5.914] cocount
88 COc1cc2c(cc1OC)[C@@H]1Oc3cc4c(cc3[C@]1(O)CO2)OCO4 CNP0104094.2_out_converted.sdf 0.8944262085981054 344.31900000000013 [-8.306, -7.619, -7.404, -7.121, -7.112, -7.007, -6.955, -6.927, -6.818, -6.714, -6.613, -6.588, -6.584, -6.534, -6.511, -6.398, -6.372, -6.343, -6.286, -6.278] cocount
89 COc1ccc2c(c1OC)C[C@H]1c3c(cc4c(c3-2)OCO4)[C@H](O)CN1C CNP0260126.2_out_converted.sdf 0.8937924873049464 355.3900000000001 [-7.513, -7.504, -7.128, -7.03, -6.998, -6.941, -6.893, -6.852, -6.838, -6.831, -6.814, -6.757, -6.717, -6.577, -6.539, -6.537, -6.493, -6.448, -6.419, -6.416] cocount
90 COc1ccc2c(c1OC)[C@H](O)[C@@H]1c3c(cc4c(c3-2)OCO4)CCN1C CNP0120926.1_out_converted.sdf 0.8937924873049464 355.39000000000016 [-7.55, -7.502, -7.175, -7.053, -7.009, -6.948, -6.825, -6.807, -6.777, -6.762, -6.75, -6.739, -6.723, -6.717, -6.681, -6.667, -6.659, -6.63, -6.584, -6.511] cocount
91 COc1cc2c(cc1OC)[C@@H](O)[C@H]1c3c(cc4c(c3-2)OCO4)CCN1C CNP0236390.1_out_converted.sdf 0.8937924873049464 355.39000000000016 [-7.663, -7.354, -7.304, -7.275, -7.264, -7.227, -7.212, -7.145, -7.139, -7.08, -7.069, -7.01, -6.999, -6.996, -6.982, -6.948, -6.942, -6.909, -6.813, -6.705] cocount
92 COc1cc2c(cc1OC)[C@H]1Cc3c(cc(O)c4c3OCO4)[C@@H](C2)N1C CNP0425502.1_out_converted.sdf 0.8937558749398403 355.3900000000001 [-7.779, -7.685, -7.532, -7.385, -7.083, -6.753, -6.737, -6.45, -6.442, -6.262, -6.257, -6.206, -6.174, -6.118, -6.071, -6.052, -6.038, -6.028, -5.899, -5.899] cocount
93 CCO[C@@H]1c2ccc(OC)c(O)c2[C@]23CC=C(OC)C[C@H]2[C@H]1N(C)CC3 CNP0424101.1_out_converted.sdf 0.8931773242161629 359.4660000000001 [-6.94, -6.91, -6.527, -6.395, -6.304, -6.296, -6.256, -6.119, -6.115, -6.1, -6.081, -6.068, -6.011, -5.928, -5.918, -5.855, -5.804, -5.724, -5.686, -5.683] cocount
94 COC1=CC(=O)C=C(C)[C@]12Oc1c(Cl)c(OC)cc(O)c1C2=O CPD-17792_out_converted.sdf 0.8928370432348474 336.72700000000003 [-7.119, -6.982, -6.959, -6.829, -6.78, -6.715, -6.68, -6.608, -6.55, -6.549, -6.488, -6.314, -6.299, -6.169, -6.126, -6.109, -6.04, -6.039, -6.022, -5.978] plant
95 COC/C=C/c1ccc2c(c1)C[C@H](O)C(C)(C)O2 CNP0275399.1_out_converted.sdf 0.8924867976384475 248.32199999999995 [-6.902, -6.513, -6.322, -6.2, -6.182, -6.084, -6.067, -5.862, -5.798, -5.781, -5.714, -5.641, -5.576, -5.563, -5.493, -5.481, -5.456, -5.434, -5.302, -5.287] cocount
96 COc1ccc2[nH]c3c(c2c1)CCN1C[C@H]2C[C@H]([C@@H](C)O)[C@@H]1[C@H]3C2 CNP0199897.2_out_converted.sdf 0.8920003587902388 326.44000000000005 [-7.141, -6.309, -6.27, -6.215, -5.939, -5.868, -5.842, -5.814, -5.655, -5.546, -5.524, -5.446, -5.279, -5.255, -5.222, -5.208, -5.184, -5.155, -5.142, -4.913] cocount
97 CCOC(=O)Nc1cccc2c1CN(C)C[C@@H]2c1ccc(Cl)cc1 CNP0410694.1_out_converted.sdf 0.8917732547091357 344.842 [-7.367, -7.277, -7.218, -6.858, -6.753, -6.706, -6.662, -6.636, -6.423, -6.423, -6.246, -6.234, -6.198, -6.152, -6.102, -6.084, -6.074, -6.017, -5.967, -5.903] cocount
98 C[C@@H](O)C1=CN2[C@H]3C[C@@H]1[C@@H](CO)[C@@H]2Cc1c3n(C)c2ccccc12 CNP0108519.2_out_converted.sdf 0.8914344658687249 324.42400000000004 [-7.54, -7.348, -7.096, -6.971, -6.927, -6.915, -6.88, -6.703, -6.699, -6.669, -6.649, -6.621, -6.545, -6.514, -6.415, -6.369, -6.353, -6.324, -6.178, -6.116] cocount
99 COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@H](C)[C@H]2C)ccc1O CNP0251505.5_out_converted.sdf 0.8913279262679935 328.408 [-7.721, -7.468, -7.327, -7.22, -7.053, -6.918, -6.902, -6.855, -6.85, -6.73, -6.53, -6.506, -6.466, -6.454, -6.429, -6.344, -6.306, -6.254, -6.184, -6.102] cocount
100 CN1CCc2cc3c(cc2[C@H]1Cc1ccc2c(c1C(=O)O)OCO2)OCO3 CNP0479805.2_out_converted.sdf 0.891026713894567 369.37300000000016 [-8.855, -8.198, -7.912, -7.862, -7.829, -7.694, -7.69, -7.638, -7.492, -7.424, -7.332, -7.292, -7.25, -7.21, -7.189, -7.156, -7.149, -7.132, -7.078, -7.069] cocount
101 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 CPD-21015_out_converted.sdf 0.8910262977655083 319.336 [-7.259, -6.96, -6.863, -6.789, -6.764, -6.662, -6.661, -6.608, -6.586, -6.459, -6.439, -6.433, -6.429, -6.382, -6.338, -6.306, -6.266, -6.167, -6.127, -6.076] plant