inchikey stringlengths 27 27 | name stringlengths 8 41 | smiles stringlengths 16 156 | source stringclasses 2
values | docked bool 1
class | batch stringclasses 12
values | DockingScore float64 -8.88 1.39 | Pose_Energy float64 0 0.53 | Distance_to_Cavity_Center float64 0.02 8.25 | Distance_to_Portal float64 0.28 8.46 | Insertion_Depth float64 -2.32 3.43 | Packing_Coefficient float64 0.52 2.04 | Occupancy float64 0 1 | Hydrophobic_Occupancy float64 0 1 | Shape_Complementarity float64 0 1 | Steric_Clash float64 0 6 | Guest_CB7_Min_Distance float64 1.48 2.79 | Pose_RMSD_to_Template float64 0 0 | Portal_Compatibility float64 0 0.2 | Positive_Center_to_Portal_Distance float64 0.18 11.6 | Positive_Center_Orientation float64 0 1 | Charge_Accessibility float64 0 0.22 | Portal_Facing_Accessibility float64 0 1 | HBond_Count float64 0 3 | HBond_Geometry float64 0 2.97 | Carbonyl_Oxygen_Contact_Count float64 0 28 | Hydrophobic_Contact float64 0 46 | Polar_Contact_Penalty float64 0 9 | Bad_Group_Portal_Exposure float64 0 13 | Desolvation_Penalty float64 0 1 | boltzmann_weight float64 0.05 1 | delta_e float64 -8.88 1.39 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
WAMTUTCIOPTKAZ-UHFFFAOYSA-N | WAMTUTCIOPTKAZ | COC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2cccc(C)c2)n1 | geom_drugs | true | batch1 | -3.965236 | 0.255764 | 2.06535 | 3.504794 | 2.499594 | 0.999455 | 1 | 0.594163 | 0.608696 | 1 | 1.986507 | 0 | 0.022212 | 1.573831 | 0.444361 | 0.043022 | 1 | 0 | 0 | 5 | 10 | 7 | 2 | 0.910875 | 0.175087 | -3.965236 |
WATJKFLTIDTGCA-UHFFFAOYSA-O | WATJKFLTIDTGCA | O=C(COc1ccccc1)N1CC[NH+](CC2CC=CCC2)CC1 | geom_drugs | true | batch1 | -5.203459 | 0.297196 | 4.126669 | 5.131125 | 3.016598 | 1.123097 | 1 | 1 | 0.521739 | 0 | 2.366352 | 0 | 0.103863 | 2.597452 | 0.710246 | 0.113731 | 1 | 0 | 0 | 8 | 27 | 1 | 1 | 0 | 0.173572 | -5.203459 |
WATOFYBPVZCCCL-UHFFFAOYSA-O | WATOFYBPVZCCCL | OC(CN1CC[NH2+]CC1)Cn1c2ccccc2c2ccccc21 | geom_drugs | true | batch1 | -5.116405 | 0.27871 | 3.689242 | 3.732482 | 1.043306 | 1.074466 | 1 | 0.853597 | 0.478261 | 1 | 2.076993 | 0 | 0.083036 | 1.996496 | 0 | 0.119269 | 0.412669 | 1 | 0.750116 | 11 | 20 | 4 | 4 | 0 | 0.08871 | -5.116405 |
WATZCAXLVQXWBZ-UHFFFAOYSA-N | WATZCAXLVQXWBZ | Cc1onc(-c2c(Cl)cccc2Cl)c1/C(N)=N/OC(=O)C1CC1 | geom_drugs | true | batch1 | -4.244069 | 0.174768 | 4.917908 | 6.067953 | 2.697289 | 1.030538 | 0.723726 | 0.52447 | 0.347826 | 2 | 1.85648 | 0 | 0.023522 | 2.840142 | 0 | 0.048593 | 0.527756 | 0 | 0 | 2 | 11 | 3 | 1 | 0.255917 | 0.277838 | -4.244069 |
WAVQNOTWADWNLX-UHFFFAOYSA-N | WAVQNOTWADWNLX | COc1ccc(CCC(C)NC2C3CC4CC(C3)CC2C4)cc1 | geom_drugs | true | batch1 | -5.856792 | 0.269913 | 2.170752 | 1.368015 | 2.26117 | 1.157505 | 1 | 1 | 0.652174 | 2 | 1.933735 | 0 | 0.088251 | 2.440746 | 0.941615 | 0.101931 | 0.481878 | 1 | 0.963613 | 11 | 29 | 2 | 1 | 0 | 0.168105 | -5.856792 |
WAWMBQAGURAIPY-UHFFFAOYSA-N | WAWMBQAGURAIPY | CC(C)NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 | geom_drugs | true | batch1 | -3.85616 | 0.24837 | 4.887255 | 5.570979 | 3.334662 | 1.060674 | 0.986317 | 0.72388 | 0.434783 | 0 | 2.44731 | 0 | 0 | 8.73818 | 0.021414 | 0 | 0.40688 | 0 | 0 | 7 | 15 | 2 | 2 | 0.171476 | 0.183298 | -3.85616 |
WAXPWQSDFZNSFV-UHFFFAOYSA-N | WAXPWQSDFZNSFV | Cc1nc(C(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)cs1 | geom_drugs | true | batch1 | -5.748126 | 0.25072 | 2.375501 | 3.646681 | 2.727586 | 1.103226 | 1 | 0.92329 | 0.608696 | 0 | 2.200533 | 0 | 0 | 1.424559 | 0.5873 | 0 | 1 | 0 | 0 | 4 | 19 | 4 | 2 | 0 | 0.230465 | -5.748126 |
WAYFYBMDKKEKJE-UHFFFAOYSA-N | WAYFYBMDKKEKJE | CCC1CCCCN1C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1 | geom_drugs | true | batch1 | -5.214246 | 0.240189 | 4.258654 | 4.48259 | 0.776716 | 1.159914 | 1 | 0.849529 | 0.565217 | 1 | 2.020179 | 0 | 0 | 2.243684 | 0 | 0 | 0.836729 | 0 | 0 | 6 | 18 | 4 | 2 | 0 | 0.239756 | -5.214246 |
WAZXXDCGZGYRBY-UHFFFAOYSA-N | WAZXXDCGZGYRBY | O=C(NCC(=O)N1CCN(c2ncccn2)CC1)c1cccs1 | geom_drugs | true | batch1 | -5.942908 | 0.243571 | 3.131061 | 2.933765 | 1.204962 | 1.025606 | 1 | 0.949234 | 0.565217 | 1 | 1.958033 | 0 | 0 | 5.346216 | 0.603521 | 0 | 0.642736 | 0 | 0 | 8 | 20 | 4 | 3 | 0.175524 | 0.143041 | -5.942908 |
WBFMMRJWYYZBCE-UHFFFAOYSA-O | WBFMMRJWYYZBCE | O=[N+]([O-])c1ccccc1OCCC[NH+]1CCc2ccccc2C1 | geom_drugs | true | batch1 | -6.249715 | 0.262997 | 1.706999 | 2.941 | 3.211956 | 1.046853 | 1 | 1 | 0.73913 | 0 | 2.323913 | 0 | 0.023626 | 1.82419 | 0.091687 | 0.075846 | 0.773018 | 0 | 0 | 10 | 27 | 5 | 2 | 0 | 0.210808 | -6.249715 |
WBKTWLBGICMJFU-UHFFFAOYSA-N | WBKTWLBGICMJFU | CCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)C(C)C)cc1 | geom_drugs | true | batch1 | -5.153049 | 0.250279 | 2.704879 | 3.689442 | 2.649184 | 1.143971 | 1 | 1 | 0.652174 | 0 | 2.327859 | 0 | 0 | 2.223032 | 0.142125 | 0 | 0.807002 | 0 | 0 | 11 | 24 | 4 | 1 | 0.205667 | 0.44819 | -5.153049 |
WBTWQWLXEBZOEO-UHFFFAOYSA-N | WBTWQWLXEBZOEO | Cc1ccc(CN2CCC(NC(=O)c3ccccc3)CC2)cc1 | geom_drugs | true | batch1 | -5.217695 | 0.275647 | 4.560458 | 5.384923 | 3.087089 | 1.096889 | 1 | 1 | 0.521739 | 0 | 2.253937 | 0 | 0.055153 | 4.195477 | 0 | 0.141316 | 1 | 0 | 0 | 6 | 25 | 1 | 0 | 0 | 0.100207 | -5.217695 |
WBUYWYFEFMOOSF-UHFFFAOYSA-N | WBUYWYFEFMOOSF | CCOC(=O)c1c(Nc2ccccc2OCCOC)n[nH]c1C | geom_drugs | true | batch1 | -4.888992 | 0.261835 | 3.341694 | 3.607533 | 1.365895 | 1.054079 | 1 | 0.871403 | 0.608696 | 1 | 2.002084 | 0 | 0.043974 | 2.717436 | 0.798778 | 0.04661 | 1 | 0 | 0 | 7 | 17 | 5 | 3 | 0.303214 | 0.190434 | -4.888992 |
WBYGTLFZZPCXKY-UHFFFAOYSA-O | WBYGTLFZZPCXKY | Cc1ccc2c(c1)C1C[NH+](C)CCC1N2C(=O)Cc1cccs1 | geom_drugs | true | batch1 | -5.441093 | 0.243381 | 4.386962 | 4.657679 | 1.280684 | 1.09709 | 0.950718 | 0.745755 | 0.478261 | 0 | 2.28555 | 0 | 0.010837 | 6.368097 | 0.568586 | 0.133242 | 1 | 0 | 0 | 5 | 14 | 2 | 1 | 0 | 0.138261 | -5.441093 |
WBYUIYQSAQZICW-UHFFFAOYSA-N | WBYUIYQSAQZICW | CCCCC1(CCCC)NC(=S)N(Nc2ccc(C)cc2)C1=O | geom_drugs | true | batch1 | -5.175821 | 0.240142 | 3.620254 | 4.52059 | 2.023396 | 1.171068 | 1 | 0.84546 | 0.521739 | 1 | 1.859665 | 0 | 0 | 4.634478 | 0.226469 | 0 | 0.772688 | 0 | 0 | 5 | 16 | 3 | 0 | 0 | 0.128556 | -5.175821 |
WCGIKCDXBNNMKF-UHFFFAOYSA-N | WCGIKCDXBNNMKF | Cc1cc(OCC(=O)O/N=C(\N)c2ccc(Cl)cc2)ccc1Cl | geom_drugs | true | batch1 | -4.862623 | 0.269973 | 1.428449 | 2.567411 | 3.11488 | 1.047484 | 1 | 0.819517 | 0.608696 | 0 | 2.148593 | 0 | 0.039194 | 2.517115 | 0.773766 | 0.04404 | 0.904833 | 0 | 0 | 3 | 15 | 5 | 2 | 0.231833 | 0.639348 | -4.862623 |
WCPDRYKBJXGLCQ-UHFFFAOYSA-N | WCPDRYKBJXGLCQ | CC1CC(C)(C)NC(=S)N1CCCC(=O)Nc1ccccc1F | geom_drugs | true | batch1 | -6.427292 | 0.230456 | 0.330793 | 1.952139 | 3.385976 | 1.123212 | 1 | 1 | 0.73913 | 2 | 1.660901 | 0 | 0 | 2.553808 | 0 | 0 | 0.719335 | 0 | 0 | 11 | 22 | 4 | 3 | 0 | 0.250042 | -6.427292 |
WCTOGYXRWCKVBD-UHFFFAOYSA-N | WCTOGYXRWCKVBD | CC(=O)NNc1[nH]c2c(c(=O)c1[N+](=O)[O-])c(=O)n(C)c(=O)n2C | geom_drugs | true | batch1 | -6.086483 | 0.259492 | 3.744689 | 4.415474 | 1.445336 | 0.918853 | 1 | 0.819517 | 0.652174 | 2 | 1.754889 | 0 | 0.019126 | 4.124639 | 0 | 0.047367 | 0.273679 | 0 | 0 | 6 | 15 | 6 | 2 | 0.84275 | 0.509807 | -6.086483 |
WCVBRQCZDPBUIL-UHFFFAOYSA-O | WCVBRQCZDPBUIL | CC(C)Cc1ccc(C(C)C([NH3+])=NCCc2ccccc2)cc1 | geom_drugs | true | batch1 | -5.817587 | 0.25859 | 3.153205 | 3.265892 | 1.620347 | 1.17319 | 1 | 1 | 0.652174 | 0 | 2.130928 | 0 | 0.018788 | 5.492268 | 0 | 0.13977 | 0.306019 | 0 | 0 | 10 | 29 | 2 | 0 | 0 | 0.139399 | -5.817587 |
WCYSRLRZOWWOQI-UHFFFAOYSA-N | WCYSRLRZOWWOQI | COC(=O)c1cc(C#N)c(NCc2ccc(Cl)cc2Cl)nc1C | geom_drugs | true | batch1 | -4.980479 | 0.26246 | 3.700829 | 4.663081 | 2.986953 | 1.039971 | 1 | 0.84546 | 0.565217 | 0 | 2.185001 | 0 | 0.021668 | 2.632643 | 0 | 0.046967 | 0.522925 | 0 | 0 | 6 | 16 | 4 | 2 | 0.200133 | 0.169566 | -4.980479 |
WCZLZKLICVOKBC-UHFFFAOYSA-N | WCZLZKLICVOKBC | CCN1CCN(c2cc3c(nn2)Oc2ccccc2N3C)CC1 | geom_drugs | true | batch1 | -6.223705 | 0.265662 | 0.455486 | 1.874715 | 3.369031 | 1.036158 | 1 | 1 | 0.869565 | 0 | 2.192456 | 0 | 0.02832 | 5.656417 | 0.39756 | 0.128006 | 0.10979 | 0 | 0 | 6 | 24 | 6 | 3 | 0 | 0.152264 | -6.223705 |
WCZNYWOHTRMBAL-HWKANZROSA-N | WCZNYWOHTRMBAL | O=C(/C=C/c1ccc2c(c1)OCO2)NCCCN1CCOCC1 | geom_drugs | true | batch1 | -4.821898 | 0.307834 | 1.70371 | 2.140404 | 3.262371 | 1.059928 | 1 | 1 | 0.565217 | 0 | 2.413082 | 0 | 0.124481 | 2.881313 | 0.68193 | 0.127682 | 1 | 0 | 0 | 6 | 24 | 3 | 2 | 0.00025 | 0.128464 | -4.821898 |
WDCUZOIOBDUMTA-UHFFFAOYSA-O | WDCUZOIOBDUMTA | CC(C)(C)OCC(O)C[NH+]1CCN(C(=O)c2ccccc2)CC1 | geom_drugs | true | batch1 | -6.87588 | 0.246874 | 2.679872 | 3.94296 | 2.912306 | 1.153692 | 1 | 1 | 0.608696 | 1 | 1.738447 | 0 | 0.014787 | 5.166169 | 0 | 0.077741 | 0.175882 | 0 | 0 | 2 | 24 | 3 | 1 | 0 | 0.232962 | -6.87588 |
WDCXUDUWGZVAQD-UHFFFAOYSA-N | WDCXUDUWGZVAQD | COc1ccc(CCOC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1 | geom_drugs | true | batch1 | -5.29053 | 0.255455 | 0.813639 | 1.966444 | 3.359499 | 1.000201 | 1 | 1 | 0.652174 | 1 | 2.02887 | 0 | 0.021694 | 2.667848 | 0 | 0.046571 | 0.617805 | 0 | 0 | 6 | 21 | 3 | 2 | 0.319214 | 0.23631 | -5.29053 |
WDLXGLNHAYAIGX-UHFFFAOYSA-O | WDLXGLNHAYAIGX | CC(=O)Nc1sc2c(c1C(N)=O)CC[NH+](Cc1ccccc1)C2 | geom_drugs | true | batch1 | -6.131237 | 0.276381 | 3.872536 | 2.654174 | 1.0476 | 1.063254 | 1 | 1 | 0.565217 | 0 | 2.103344 | 0 | 0.054852 | 1.181853 | 0.875863 | 0.151846 | 1 | 0 | 0 | 6 | 25 | 1 | 3 | 0.055433 | 0.171363 | -6.131237 |
WDOZYHBHNBHCQY-UHFFFAOYSA-N | WDOZYHBHNBHCQY | CCOc1ccc(NC(c2ccccc2)P(=O)(OC)OC)cc1 | geom_drugs | true | batch1 | -4.854557 | 0.250872 | 3.387389 | 4.434224 | 2.055677 | 1.103599 | 1 | 1 | 0.565217 | 0 | 2.157032 | 0 | 0.000352 | 7.047299 | 0.076107 | 0.028449 | 0.801677 | 0 | 0 | 5 | 21 | 2 | 1 | 0 | 0.168178 | -4.854557 |
WDYBNUDBPKGZLO-ANSOJVFESA-N | WDYBNUDBPKGZLO | CC[C@@H]1[C@H]2CCCC(=O)N3CC[C@@H](C[C@@H]1Nc1ccccc1)[C@@H]23 | geom_drugs | true | batch1 | -5.640473 | 0.250502 | 3.323968 | 3.968262 | 1.638483 | 1.119054 | 1 | 1 | 0.652174 | 0 | 2.106728 | 0 | 0 | 7.430987 | 0.141149 | 0 | 0.448531 | 0 | 0 | 9 | 29 | 1 | 1 | 0 | 0.173309 | -5.640473 |
WEAMOXADQSTYSS-XDJHFCHBSA-N | WEAMOXADQSTYSS | CNC(=S)N/N=C1\C2CN3CCN(C2)CC1(c1ccccc1)C3 | geom_drugs | true | batch1 | -4.970843 | 0.216626 | 4.682834 | 5.370002 | 1.687182 | 1.083039 | 0.871403 | 0.871403 | 0.391304 | 1 | 1.863949 | 0 | 0.017012 | 6.066582 | 0.465667 | 0.132721 | 0.566746 | 0 | 0 | 6 | 17 | 0 | 1 | 0 | 0.138872 | -4.970843 |
WEIOQINSPBCEDU-UHFFFAOYSA-N | WEIOQINSPBCEDU | COC(=O)C1CCN(CC(=O)Nc2cc(Cl)ccc2OC)CC1 | geom_drugs | true | batch1 | -5.163924 | 0.272812 | 4.691283 | 3.279928 | -0.350279 | 1.084875 | 1 | 0.827654 | 0.434783 | 1 | 1.848173 | 0 | 0.070523 | 3.229789 | 0.463278 | 0.070539 | 1 | 1 | 0.860931 | 8 | 19 | 3 | 4 | 0.065583 | 0.173895 | -5.163924 |
WEMHSLCIBLVSHR-UHFFFAOYSA-N | WEMHSLCIBLVSHR | CCCNC(=S)N1CCC(NC(=O)c2ccc(OC)cc2)CC1 | geom_drugs | true | batch1 | -5.601853 | 0.240325 | 1.829642 | 2.779426 | 2.705413 | 1.137577 | 1 | 1 | 0.695652 | 1 | 1.849275 | 0 | 0 | 2.547503 | 0 | 0 | 0.621957 | 0 | 0 | 6 | 25 | 4 | 4 | 0 | 0.168222 | -5.601853 |
WEMKEIULCRDYJX-UHFFFAOYSA-N | WEMKEIULCRDYJX | Cc1cc(Cl)ccc1NC(=S)NCc1ccc(S(N)(=O)=O)cc1 | geom_drugs | true | batch1 | -6.769304 | 0.231041 | 1.060429 | 2.441655 | 3.292506 | 1.086452 | 1 | 1 | 0.652174 | 2 | 1.777876 | 0 | 0 | 4.167411 | 0.585129 | 0 | 0.183438 | 0 | 0 | 7 | 19 | 2 | 2 | 0.161467 | 0.285995 | -6.769304 |
WEMPYXAECKNKHI-UHFFFAOYSA-N | WEMPYXAECKNKHI | COc1ccc(N2CCN(c3ccc(N)cc3C#N)CC2)cc1 | geom_drugs | true | batch1 | -7.37963 | 0.25246 | 0.790059 | 2.352587 | 2.883013 | 1.044875 | 1 | 1 | 0.869565 | 0 | 2.251306 | 0 | 0 | 5.373229 | 0.542865 | 0 | 0.372708 | 0 | 0 | 5 | 30 | 3 | 3 | 0.0552 | 0.582052 | -7.37963 |
WEQTUNFAGJAQKI-HNNXBMFYSA-O | WEQTUNFAGJAQKI | CCCCc1cn([C@@H](CCCCN)C(=O)N2CC[NH2+]CC2)nn1 | geom_drugs | true | batch1 | -5.688328 | 0.258689 | 2.844007 | 3.978345 | 2.408707 | 1.16972 | 1 | 1 | 0.565217 | 1 | 1.850227 | 0 | 0.041204 | 5.500253 | 0.45242 | 0.154677 | 0.885436 | 1 | 0.423309 | 9 | 22 | 4 | 2 | 0.320476 | 0.191122 | -5.688328 |
WETQAEFHCNNQJQ-UHFFFAOYSA-N | WETQAEFHCNNQJQ | COc1ccc(CC(=O)O/N=C(\N)c2ccc(OC)cc2)cc1 | geom_drugs | true | batch1 | -5.002166 | 0.263077 | 2.059015 | 3.121322 | 3.139482 | 1.030136 | 1 | 0.84546 | 0.565217 | 1 | 1.8355 | 0 | 0.044 | 3.312219 | 0.414271 | 0.044139 | 0.973761 | 0 | 0 | 1 | 15 | 4 | 2 | 0.257111 | 0.317702 | -5.002166 |
WFJRPSKTQLEMNK-UHFFFAOYSA-N | WFJRPSKTQLEMNK | COc1ccc(CN2CCN(C3CCC3)CC2CCO)c(F)c1 | geom_drugs | true | batch1 | -7.170346 | 0.244368 | 2.091244 | 3.39885 | 2.338073 | 1.119943 | 1 | 1 | 0.73913 | 1 | 1.660221 | 0 | 0.008614 | 5.92653 | 0.152142 | 0.110499 | 0.459405 | 0 | 0 | 9 | 28 | 3 | 3 | 0 | 0.184086 | -7.170346 |
WFKFRMPJGUSURB-UHFFFAOYSA-N | WFKFRMPJGUSURB | O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1F | geom_drugs | true | batch1 | -5.477022 | 0.245263 | 2.044268 | 2.881099 | 2.896309 | 1.004588 | 1 | 1 | 0.608696 | 1 | 1.997042 | 0 | 0 | 4.817466 | 0.206456 | 0 | 0.435155 | 0 | 0 | 6 | 20 | 3 | 2 | 0 | 0.15028 | -5.477022 |
WFTUOFGGLKWFNW-UHFFFAOYSA-O | WFTUOFGGLKWFNW | c1ccc(COc2ccc(OCC[NH+]3CCCCC3)cc2)cc1 | geom_drugs | true | batch1 | -5.171667 | 0.25733 | 0.54353 | 2.235254 | 3.214238 | 1.115613 | 1 | 1 | 0.782609 | 0 | 2.313396 | 0 | 0.015081 | 5.281548 | 0.117726 | 0.089105 | 1 | 0 | 0 | 8 | 26 | 3 | 2 | 0 | 0.148003 | -5.171667 |
WFXAYMUCNDIQIH-UHFFFAOYSA-N | WFXAYMUCNDIQIH | CCCC(=O)NC(Nc1ccccc1Cl)(C(F)(F)F)C(F)(F)F | geom_drugs | true | batch1 | -4.108486 | 0.252592 | 3.926854 | 4.567538 | 1.93048 | 0.979412 | 1 | 0.849949 | 0.565217 | 1 | 2.004563 | 0 | 0.009847 | 4.369933 | 0.356088 | 0.013864 | 0.959105 | 0 | 0 | 9 | 17 | 3 | 1 | 0 | 0.276036 | -4.108486 |
WGAIXIOKWBPETF-UHFFFAOYSA-N | WGAIXIOKWBPETF | CCC(=O)Nc1ccc(NC(=O)CN2CCCC(C)C2)c(Cl)c1 | geom_drugs | true | batch1 | -6.029974 | 0.234508 | 1.679145 | 2.871954 | 3.113142 | 1.122351 | 1 | 0.980838 | 0.652174 | 2 | 1.913863 | 0 | 0.008985 | 6.28018 | 0 | 0.096295 | 0.34811 | 1 | 0.906275 | 6 | 17 | 4 | 1 | 0.0192 | 0.211467 | -6.029974 |
WGBKUQFKJMXBOQ-UHFFFAOYSA-N | WGBKUQFKJMXBOQ | COc1cc(NC(=S)N2CCN(S(C)(=O)=O)CC2)cc(OC)c1 | geom_drugs | true | batch1 | -5.870545 | 0.240689 | 4.553166 | 5.486921 | 3.180177 | 1.105147 | 1 | 0.727949 | 0.478261 | 1 | 1.940003 | 0 | 0 | 2.40828 | 0 | 0 | 0.888637 | 0 | 0 | 4 | 17 | 4 | 0 | 0.10581 | 0.222676 | -5.870545 |
WGGKMKVYWPFGMK-GIJQJNRQSA-N | WGGKMKVYWPFGMK | CC/C(=N\NC(=S)Nc1ccccc1)c1c(O)[nH]c(=O)[nH]c1=O | geom_drugs | true | batch1 | -5.827168 | 0.247872 | 2.898612 | 4.254056 | 2.551883 | 1.006566 | 1 | 0.693868 | 0.652174 | 2 | 2.027053 | 0 | 0.02843 | 1.94494 | 0.64259 | 0.042151 | 0.209617 | 1 | 0.792489 | 4 | 11 | 7 | 1 | 0.909563 | 0.159771 | -5.827168 |
WGGXFVUWTMJXTA-UHFFFAOYSA-N | WGGXFVUWTMJXTA | COc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCN(C)CC1 | geom_drugs | true | batch1 | -4.889661 | 0.29932 | 2.525601 | 3.518398 | 2.815749 | 1.061878 | 1 | 1 | 0.652174 | 1 | 1.822652 | 0 | 0.127942 | 3.733953 | 0.516652 | 0.137394 | 0.30629 | 0 | 0 | 8 | 20 | 5 | 3 | 0.291146 | 0.133388 | -4.889661 |
WGVZKAJAISJASD-UHFFFAOYSA-N | WGVZKAJAISJASD | O=C(NCCCN1CCOCC1)NC12CC3CC(CC(C3)C1)C2 | geom_drugs | true | batch1 | -5.175313 | 0.259162 | 0.721704 | 2.28977 | 3.211315 | 1.138466 | 1 | 1 | 0.695652 | 1 | 2.026994 | 0 | 0.041876 | 1.675663 | 0.402521 | 0.07486 | 1 | 0 | 0 | 9 | 25 | 4 | 3 | 0 | 0.267659 | -5.175313 |
WGWBUKWQOYLUHN-UHFFFAOYSA-N | WGWBUKWQOYLUHN | Cc1ccc(NC2CCCN(C(=O)c3snnc3C)C2)cc1C | geom_drugs | true | batch1 | -5.72788 | 0.240862 | 4.142143 | 3.413984 | 0.051412 | 1.095082 | 1 | 1 | 0.565217 | 1 | 1.882835 | 0 | 0 | 6.449414 | 0.650931 | 0 | 0.541178 | 1 | 0.401181 | 9 | 25 | 1 | 1 | 0 | 0.182818 | -5.72788 |
WHBVNYILXMWQEP-UHFFFAOYSA-N | WHBVNYILXMWQEP | COc1ccc(OC)c(NC(=S)NCc2ccccc2OC)c1 | geom_drugs | true | batch1 | -5.702887 | 0.231231 | 2.336687 | 3.493508 | 2.118508 | 1.078624 | 1 | 1 | 0.652174 | 2 | 2.04713 | 0 | 0 | 3.112321 | 0 | 0 | 0.637045 | 0 | 0 | 9 | 20 | 3 | 3 | 0 | 0.182786 | -5.702887 |
WHCIWFQWSPSZSV-UHFFFAOYSA-N | WHCIWFQWSPSZSV | Cc1cc(N2CCCCC2)nc(SCc2ccc(C#N)cc2)n1 | geom_drugs | true | batch1 | -4.88395 | 0.276204 | 2.542433 | 3.585533 | 2.160336 | 1.082667 | 1 | 0.819517 | 0.521739 | 1 | 1.846689 | 0 | 0.077945 | 4.326018 | 0.397123 | 0.107016 | 0.935899 | 0 | 0 | 1 | 15 | 2 | 0 | 0 | 0.237544 | -4.88395 |
WHJOKSDRDMWNHE-UHFFFAOYSA-N | WHJOKSDRDMWNHE | CCN(CC)CC(=O)Nc1scc2c1c(=O)oc1ccccc12 | geom_drugs | true | batch1 | -4.414964 | 0.28274 | 3.808503 | 4.161881 | 1.29299 | 1.04172 | 1 | 0.975177 | 0.608696 | 0 | 2.323459 | 0 | 0.066938 | 3.440557 | 0.41025 | 0.067913 | 0.59289 | 0 | 0 | 6 | 21 | 4 | 2 | 0.034 | 0.269979 | -4.414964 |
WHKFWOSNIRUQSY-UHFFFAOYSA-N | WHKFWOSNIRUQSY | CCOc1ccccc1NC(=O)C(=O)NCC1CCCN1CC | geom_drugs | true | batch1 | -4.992539 | 0.265539 | 2.639932 | 3.483571 | 1.887942 | 1.105061 | 1 | 1 | 0.652174 | 0 | 2.24539 | 0 | 0.032997 | 2.563277 | 0 | 0.073033 | 1 | 0 | 0 | 11 | 24 | 5 | 3 | 0.148194 | 0.15014 | -4.992539 |
WHQYJNKYMLPPKN-UHFFFAOYSA-N | WHQYJNKYMLPPKN | CCCCc1nc2sc3c(=O)n(N)cnc3c2c2c1CCCC2 | geom_drugs | true | batch1 | -4.414014 | 0.252196 | 3.448715 | 3.790776 | 1.356218 | 1.050581 | 1 | 0.641981 | 0.608696 | 0 | 2.228417 | 0 | 0 | 1.84738 | 0.048906 | 0 | 0.252861 | 1 | 0.765548 | 9 | 10 | 5 | 1 | 0.23 | 0.25639 | -4.414014 |
WHSGRBCODMWCOM-UHFFFAOYSA-N | WHSGRBCODMWCOM | CC(C)=NNc1nc(-c2ccc(N3C(=O)CCC3=O)cc2)cs1 | geom_drugs | true | batch1 | -7.294973 | 0.243883 | 3.348851 | 1.803141 | 1.125006 | 1.021161 | 1 | 1 | 0.608696 | 1 | 1.931783 | 0 | 0 | 3.365946 | 0 | 0 | 0.286627 | 1 | 0.999138 | 11 | 19 | 3 | 1 | 0.122167 | 0.142808 | -7.294973 |
WHTJFKYIEDZAMF-UHFFFAOYSA-N | WHTJFKYIEDZAMF | CCOC(=O)C1CCCN(CC(=O)Nc2cc(C)cc(C)c2)C1 | geom_drugs | true | batch1 | -4.571246 | 0.242153 | 3.933379 | 4.477399 | 1.872275 | 1.11957 | 1 | 0.897347 | 0.478261 | 1 | 1.956051 | 0 | 0.003681 | 6.549848 | 0.353223 | 0.06086 | 0.651488 | 0 | 0 | 8 | 18 | 2 | 1 | 0 | 0.154415 | -4.571246 |
WHUWNAZQBGNWBT-UHFFFAOYSA-N | WHUWNAZQBGNWBT | CCCCN1C2CCCC1CC(NC(=O)c1ccccc1Cl)C2 | geom_drugs | true | batch1 | -6.242659 | 0.249711 | 2.004131 | 2.094791 | 2.664151 | 1.152516 | 1 | 1 | 0.73913 | 1 | 1.962999 | 0 | 0.021076 | 4.662598 | 0.256918 | 0.071958 | 0.456034 | 0 | 0 | 10 | 24 | 3 | 2 | 0 | 0.133133 | -6.242659 |
WIDPJSGOPUSLCS-UHFFFAOYSA-O | WIDPJSGOPUSLCS | COc1cc(OC)c(OC)cc1C[NH2+]CCc1ccc(F)cc1 | geom_drugs | true | batch1 | -5.158602 | 0.269236 | 3.783327 | 4.256015 | 1.621627 | 1.082982 | 1 | 0.973961 | 0.478261 | 0 | 2.301752 | 0 | 0.040254 | 4.707608 | 0.108261 | 0.142107 | 0.399503 | 0 | 0 | 3 | 20 | 1 | 1 | 0 | 0.133918 | -5.158602 |
WIHYEQCGJAACCR-UHFFFAOYSA-N | WIHYEQCGJAACCR | CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1F | geom_drugs | true | batch1 | -5.578607 | 0.24092 | 3.238106 | 3.572554 | 1.356762 | 1.092129 | 1 | 0.969893 | 0.652174 | 1 | 2.082825 | 0 | 0 | 4.15899 | 0.231488 | 0 | 0.924734 | 0 | 0 | 5 | 17 | 3 | 2 | 0 | 0.244833 | -5.578607 |
WINCJZXSSVSPQF-UHFFFAOYSA-N | WINCJZXSSVSPQF | CC(C)Oc1cccc(C(=O)NC(=S)NCc2cccnc2)c1 | geom_drugs | true | batch1 | -5.305677 | 0.241441 | 4.039119 | 4.354709 | 3.117921 | 1.071168 | 1 | 1 | 0.565217 | 1 | 1.873011 | 0 | 0 | 4.707943 | 0.288226 | 0 | 0.766741 | 0 | 0 | 7 | 21 | 3 | 1 | 0.0325 | 0.190079 | -5.305677 |
WINYVYONELSCST-UHFFFAOYSA-N | WINYVYONELSCST | CC(C)[N+](C)(C)CC(O)CN(c1ccccc1)c1ccccc1 | geom_drugs | true | batch1 | -4.671579 | 0.24015 | 4.436534 | 4.411169 | 0.813749 | 1.168975 | 1 | 0.945165 | 0.478261 | 1 | 2.009941 | 0 | 0 | 5.782392 | 0.355138 | 0 | 1 | 0 | 0 | 7 | 18 | 1 | 2 | 0 | 0.208996 | -4.671579 |
WIQNZNUAIUYEAD-IBGZPJMESA-N | WIQNZNUAIUYEAD | S=C1NC[C@H](Cc2ccccc2)N1CCCCC1CCCCC1 | geom_drugs | true | batch1 | -5.570921 | 0.240073 | 3.889226 | 3.882024 | 3.137932 | 1.196846 | 1 | 1 | 0.521739 | 1 | 2.092909 | 0 | 0 | 3.666799 | 0.715028 | 0 | 0.66387 | 0 | 0 | 4 | 21 | 2 | 2 | 0 | 0.161369 | -5.570921 |
WIQWGPWVFUDJAP-UHFFFAOYSA-N | WIQWGPWVFUDJAP | CCOc1ccc2[nH]c(C)c(CN3CCN(C)CC3)c(=O)c2c1 | geom_drugs | true | batch1 | -6.470908 | 0.284876 | 1.063582 | 2.214198 | 3.026071 | 1.096057 | 1 | 1 | 0.826087 | 1 | 2.077766 | 0 | 0.097849 | 4.396437 | 0.590629 | 0.13995 | 0.213648 | 0 | 0 | 9 | 30 | 4 | 2 | 0 | 0.144555 | -6.470908 |
WITXXRXBHUBDOF-UHFFFAOYSA-N | WITXXRXBHUBDOF | CCN1CC(CN(C)Cc2nc(-c3ccco3)oc2C)CC1=O | geom_drugs | true | batch1 | -5.028904 | 0.263064 | 4.233953 | 2.882017 | 1.886505 | 1.077104 | 0.940943 | 0.76763 | 0.521739 | 2 | 1.923249 | 0 | 0.10346 | 4.409625 | 0.613974 | 0.149154 | 0.834463 | 0 | 0 | 5 | 13 | 3 | 4 | 0.022667 | 0.133728 | -5.028904 |
WJCLGSTVIZZJES-UHFFFAOYSA-O | WJCLGSTVIZZJES | CC(=O)Nc1ccc(C(=O)C(Cc2ccccc2)[NH+](C)C)cc1 | geom_drugs | true | batch1 | -5.84604 | 0.292197 | 2.296316 | 3.669897 | 2.786597 | 1.095685 | 1 | 1 | 0.608696 | 2 | 1.796067 | 0 | 0.136326 | 3.082531 | 0.757716 | 0.136797 | 1 | 1 | 0.31754 | 8 | 20 | 3 | 2 | 0 | 0.148049 | -5.84604 |
WJCQAPKONOFLCJ-UHFFFAOYSA-N | WJCQAPKONOFLCJ | COc1cc(Cl)c(S(=O)(=O)NCCCN2CCOCC2)cc1Cl | geom_drugs | true | batch1 | -5.849121 | 0.30038 | 0.772586 | 1.508492 | 2.725435 | 1.125047 | 1 | 0.958963 | 0.652174 | 0 | 2.276482 | 0 | 0.110983 | 3.867639 | 0.567836 | 0.124066 | 0.759188 | 0 | 0 | 6 | 18 | 4 | 2 | 0.087444 | 0.174209 | -5.849121 |
WJHPDQVPFOPZOM-UHFFFAOYSA-N | WJHPDQVPFOPZOM | COc1ccccc1C(=O)N=C1NC(=O)CC2C(=O)NCCN12 | geom_drugs | true | batch1 | -5.994125 | 0.271356 | 2.888641 | 2.00096 | 1.974472 | 0.973362 | 1 | 0.945165 | 0.652174 | 0 | 2.260023 | 0 | 0.02739 | 1.743968 | 0.783482 | 0.046534 | 0.681646 | 1 | 0.283902 | 8 | 17 | 5 | 1 | 0.417708 | 0.136258 | -5.994125 |
WJQLRFJWYFRPHO-UHFFFAOYSA-N | WJQLRFJWYFRPHO | O=C(c1ccc([N+](=O)[O-])o1)N1CCN(Cc2ccccc2)CC1 | geom_drugs | true | batch1 | -6.066115 | 0.268767 | 1.828779 | 3.236171 | 2.877536 | 1.001548 | 1 | 0.92329 | 0.695652 | 0 | 2.256394 | 0 | 0.029354 | 1.901682 | 0 | 0.089479 | 0.862076 | 0 | 0 | 5 | 19 | 7 | 3 | 0.3305 | 0.16405 | -6.066115 |
WJWFHCNJRHNYSC-UHFFFAOYSA-N | WJWFHCNJRHNYSC | Cc1cccc(N2CC(O)(c3cccs3)[N+]3=C2CCCC3)c1C | geom_drugs | true | batch1 | -6.886271 | 0.240878 | 3.310391 | 2.369124 | 1.204512 | 1.094251 | 1 | 1 | 0.652174 | 1 | 1.734086 | 0 | 0 | 4.166203 | 0.605732 | 0 | 0.538864 | 0 | 0 | 11 | 25 | 3 | 1 | 0 | 0.158096 | -6.886271 |
WKLBBOKKIDNPHL-UHFFFAOYSA-O | WKLBBOKKIDNPHL | CC[NH+](CC)CCCOc1nc(C)nc2c1oc1ccccc12 | geom_drugs | true | batch1 | -4.745402 | 0.231773 | 3.861263 | 4.696394 | 2.475445 | 1.084932 | 1 | 0.841391 | 0.608696 | 2 | 1.969136 | 0 | 0.00155 | 6.919314 | 0 | 0.09844 | 0.354861 | 0 | 0 | 3 | 14 | 4 | 3 | 0 | 0.176971 | -4.745402 |
WKMCIPPVKRJHQG-UHFFFAOYSA-N | WKMCIPPVKRJHQG | O=C(CN1CCc2ccccc21)NC(=O)NCc1ccccc1 | geom_drugs | true | batch1 | -4.697077 | 0.252383 | 3.391402 | 3.195268 | 0.850234 | 1.029534 | 1 | 0.945165 | 0.608696 | 1 | 2.056901 | 0 | 0.020151 | 3.610726 | 0 | 0.042038 | 0.7018 | 0 | 0 | 7 | 18 | 4 | 2 | 0.0192 | 0.193693 | -4.697077 |
WKQIQPPTGXQUKF-GIDUJCDVSA-N | WKQIQPPTGXQUKF | COc1cc(/C=N/NC(=O)c2nonc2N)cc(OC)c1OC | geom_drugs | true | batch1 | -4.540691 | 0.257908 | 2.418089 | 3.26054 | 1.873145 | 0.981276 | 1 | 0.667924 | 0.652174 | 0 | 2.139673 | 0 | 0 | 1.942259 | 0.250723 | 0 | 1 | 0 | 0 | 2 | 11 | 7 | 2 | 0.864383 | 0.152325 | -4.540691 |
WKVHBNOJINAGIT-UHFFFAOYSA-N | WKVHBNOJINAGIT | CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1 | geom_drugs | true | batch1 | -5.090488 | 0.205966 | 5.540961 | 5.276209 | 0.851239 | 1.076473 | 0.898711 | 0.693868 | 0.478261 | 2 | 1.889339 | 0 | 0 | 5.905971 | 0.06264 | 0 | 0.753528 | 0 | 0 | 1 | 12 | 3 | 2 | 0 | 0.247293 | -5.090488 |
WKVZJWODKKQVHZ-UHFFFAOYSA-N | WKVZJWODKKQVHZ | Cc1cccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)c1 | geom_drugs | true | batch1 | -5.829647 | 0.250732 | 3.472523 | 3.728041 | 1.745989 | 1.102452 | 1 | 1 | 0.608696 | 0 | 2.109151 | 0 | 0 | 3.020142 | 0 | 0 | 0.386707 | 0 | 0 | 8 | 25 | 4 | 4 | 0 | 0.150754 | -5.829647 |
WLNBVANUSJPCGE-UHFFFAOYSA-N | WLNBVANUSJPCGE | O=c1cccc2n1CC1CC2CN(Cc2c(Cl)cccc2Cl)C1 | geom_drugs | true | batch1 | -6.158731 | 0.263095 | 2.932469 | 4.310305 | 2.436864 | 1.068272 | 1 | 1 | 0.695652 | 0 | 2.307137 | 0 | 0.0257 | 5.040119 | 0.052885 | 0.119839 | 0.394803 | 0 | 0 | 8 | 26 | 1 | 0 | 0 | 0.258095 | -6.158731 |
WLPUJWSXECGHJW-BQYQJAHWSA-N | WLPUJWSXECGHJW | O=C(/C=C/c1cccs1)NC(=S)NNC(=O)c1ccccc1O | geom_drugs | true | batch1 | -4.330613 | 0.253912 | 3.79933 | 3.836733 | 1.640123 | 1.02076 | 1 | 0.693868 | 0.565217 | 0 | 2.191451 | 0 | 0 | 2.968708 | 0 | 0 | 0.266645 | 0 | 0 | 6 | 11 | 5 | 4 | 0.423056 | 0.107318 | -4.330613 |
WLQQQONEWMDLIR-UHFFFAOYSA-N | WLQQQONEWMDLIR | CCC(C)c1ccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)cc1 | geom_drugs | true | batch1 | -5.664713 | 0.250175 | 3.25361 | 3.81041 | 1.869176 | 1.162867 | 1 | 1 | 0.608696 | 0 | 2.117084 | 0 | 0 | 7.029611 | 0.492523 | 0 | 1 | 0 | 0 | 8 | 26 | 2 | 0 | 0 | 0.333589 | -5.664713 |
WLVGQXFRJBBXBO-UHFFFAOYSA-N | WLVGQXFRJBBXBO | CC(C)(C)NC(=O)COc1ccc(CNn2nnnc2N)cc1 | geom_drugs | true | batch1 | -6.606378 | 0.231924 | 2.154189 | 3.094883 | 3.056381 | 1.057147 | 1 | 1 | 0.608696 | 2 | 1.853184 | 0 | 0 | 8.374946 | 0 | 0 | 0.800099 | 0 | 0 | 5 | 21 | 3 | 3 | 0.333222 | 0.249865 | -6.606378 |
WMNZKYBFKUZSPC-UHFFFAOYSA-N | WMNZKYBFKUZSPC | COc1ccc(N2CCOCC2)c(NC(=O)c2ccc(Br)o2)c1 | geom_drugs | true | batch1 | -4.911462 | 0.242448 | 4.298602 | 4.893311 | 1.764181 | 1.045133 | 1 | 0.745755 | 0.521739 | 1 | 1.968945 | 0 | 0 | 5.589272 | 0.262409 | 0 | 0.657972 | 0 | 0 | 4 | 14 | 4 | 3 | 0.043778 | 0.368134 | -4.911462 |
WMTBKWOPUORVIQ-UHFFFAOYSA-N | WMTBKWOPUORVIQ | CCC(C)N(C)C1CCN(C(=S)Nc2cccc(SC)c2)CC1 | geom_drugs | true | batch1 | -5.963241 | 0.294683 | 0.955083 | 2.641062 | 2.758131 | 1.22291 | 1 | 1 | 0.652174 | 0 | 2.168489 | 0 | 0.099215 | 3.788836 | 0.323561 | 0.108198 | 0.314875 | 0 | 0 | 15 | 27 | 3 | 3 | 0 | 0.200661 | -5.963241 |
WMTNKRHKIDCBQZ-UHFFFAOYSA-N | WMTNKRHKIDCBQZ | COC(=O)NC(NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl | geom_drugs | true | batch1 | -4.203652 | 0.242231 | 2.451847 | 3.066342 | 1.62115 | 1.072287 | 1 | 0.719811 | 0.608696 | 1 | 1.729949 | 0 | 0.001832 | 6.357152 | 0.262307 | 0.044265 | 0.383217 | 0 | 0 | 7 | 12 | 5 | 3 | 0.474271 | 0.251375 | -4.203652 |
WNABRRXBQVUOQJ-UHFFFAOYSA-N | WNABRRXBQVUOQJ | NNS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NN)ccc1-2 | geom_drugs | true | batch1 | -8.502906 | 0.215277 | 0.309156 | 1.712558 | 3.353039 | 1.004444 | 1 | 1 | 0.652174 | 4 | 1.825076 | 0 | 0 | 3.976164 | 0.726046 | 0 | 0.192625 | 1 | 0.650443 | 11 | 20 | 0 | 0 | 0 | 0.244536 | -8.502906 |
WNBWIXLXKMZKJS-UHFFFAOYSA-N | WNBWIXLXKMZKJS | Cn1c(N)c(C(=O)COC(=O)C2CCCCC2)c(=O)n(C)c1=O | geom_drugs | true | batch1 | -5.714972 | 0.259396 | 2.455679 | 3.449302 | 2.007973 | 1.038222 | 1 | 1 | 0.73913 | 1 | 1.978005 | 0 | 0.036872 | 4.050066 | 0.317934 | 0.044172 | 1 | 0 | 0 | 13 | 25 | 5 | 2 | 0.556146 | 0.193871 | -5.714972 |
WNMVXGAPMUPKLJ-UHFFFAOYSA-N | WNMVXGAPMUPKLJ | CN(Cc1ccccc1)C1=CC(=[N+]2CCCCC2)CC(C)(C)C1 | geom_drugs | true | batch1 | -5.415018 | 0.250118 | 2.932595 | 4.082574 | 2.521876 | 1.178351 | 1 | 1 | 0.565217 | 0 | 2.174025 | 0 | 0 | 4.679465 | 0 | 0 | 0.759423 | 0 | 0 | 5 | 25 | 1 | 1 | 0 | 0.20082 | -5.415018 |
WNPBSGWESYAPOA-UHFFFAOYSA-N | WNPBSGWESYAPOA | CC(C)c1ccc(C2NC(=S)NC3=C2C(=O)CC(C)(C)C3)cc1 | geom_drugs | true | batch1 | -6.647845 | 0.230473 | 3.794714 | 3.921758 | 1.254251 | 1.121663 | 1 | 1 | 0.478261 | 2 | 1.910942 | 0 | 0 | 5.913937 | 0 | 0 | 1 | 0 | 0 | 7 | 23 | 0 | 2 | 0 | 0.190306 | -6.647845 |
WNUSFJKCSANUJV-UHFFFAOYSA-N | WNUSFJKCSANUJV | Nc1c(C(=O)N2CCCC2)sc2nc3c(cc12)CCCCCC3 | geom_drugs | true | batch1 | -6.174939 | 0.251079 | 3.811328 | 5.111412 | 2.356117 | 1.08476 | 1 | 1 | 0.565217 | 0 | 2.220703 | 0 | 0 | 7.623457 | 0.144684 | 0 | 0.336673 | 0 | 0 | 8 | 24 | 1 | 0 | 0 | 0.209887 | -6.174939 |
WNWXAQPJXZPNJV-UHFFFAOYSA-N | WNWXAQPJXZPNJV | COc1cccc(CNC(=S)Nc2cc(OC)ccc2OC)c1 | geom_drugs | true | batch1 | -5.478699 | 0.24122 | 4.007274 | 4.537711 | 2.019428 | 1.079025 | 1 | 0.897347 | 0.521739 | 1 | 2.059901 | 0 | 0 | 4.731763 | 0.352392 | 0 | 0.221961 | 0 | 0 | 4 | 18 | 3 | 4 | 0 | 0.162208 | -5.478699 |
WNZYJCMEYBOCKG-UHFFFAOYSA-N | WNZYJCMEYBOCKG | Cc1cccc(C)c1NC(=S)N(Cc1cccs1)C1CCCC1 | geom_drugs | true | batch1 | -5.749923 | 0.230203 | 3.279335 | 4.363289 | 1.906771 | 1.156961 | 1 | 1 | 0.652174 | 2 | 2.061401 | 0 | 0 | 4.785749 | 0.215381 | 0 | 0.63581 | 0 | 0 | 13 | 25 | 2 | 1 | 0 | 0.178122 | -5.749923 |
WOBCCAWOBBKNLK-UHFFFAOYSA-N | WOBCCAWOBBKNLK | Cc1ccc2c(C(=O)CN3CCC(C(N)=O)CC3)c(C)[nH]c2c1 | geom_drugs | true | batch1 | -6.617764 | 0.231401 | 0.126779 | 1.696038 | 3.331972 | 1.072487 | 1 | 1 | 0.73913 | 2 | 1.968169 | 0 | 0 | 4.968401 | 0.486688 | 0 | 0.232797 | 0 | 0 | 10 | 27 | 3 | 2 | 0.1919 | 0.135999 | -6.617764 |
WOFLPTXMZYCRDP-UHFFFAOYSA-N | WOFLPTXMZYCRDP | CCC(CC)C(=O)NCCN1CCN(C(=O)C(CC)CC)CC1 | geom_drugs | true | batch1 | -5.877163 | 0.240023 | 3.901323 | 5.196533 | 2.810929 | 1.238366 | 1 | 1 | 0.565217 | 1 | 1.873633 | 0 | 0 | 2.671452 | 0 | 0 | 0.156038 | 0 | 0 | 8 | 29 | 3 | 1 | 0 | 0.113623 | -5.877163 |
WOGKVVIRZFPLLF-UHFFFAOYSA-N | WOGKVVIRZFPLLF | CNC(=S)N1N=C(c2ccc(Br)cc2)CC1c1ccc(Br)cc1 | geom_drugs | true | batch1 | -5.029841 | 0.24052 | 3.386993 | 2.268063 | 1.324591 | 1.117563 | 1 | 0.974382 | 0.521739 | 1 | 2.079955 | 0 | 0 | 4.775615 | 0.580842 | 0 | 0.326542 | 0 | 0 | 5 | 17 | 2 | 1 | 0 | 0.15635 | -5.029841 |
WOHNISVLVOSZRX-ZFWWWQNUSA-N | WOHNISVLVOSZRX | CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccs3)[C@H]2C1 | geom_drugs | true | batch1 | -2.888676 | 0.118214 | 6.275581 | 6.242914 | 0.285366 | 1.032946 | 0.460437 | 0.372877 | 0.217391 | 0 | 2.12079 | 0 | 0 | 5.652824 | 0.514033 | 0 | 0.876877 | 0 | 0 | 1 | 7 | 0 | 0 | 0 | 0.373189 | -2.888676 |
WOIXGZHDTJWLRW-UHFFFAOYSA-N | WOIXGZHDTJWLRW | CN(C)C(CNC(=O)c1ccccc1C(F)(F)F)c1ccco1 | geom_drugs | true | batch1 | -6.949901 | 0.258238 | 1.500415 | 2.862334 | 2.843103 | 1.008918 | 1 | 1 | 0.782609 | 1 | 2.053272 | 0 | 0.029714 | 3.142107 | 0 | 0.059479 | 0.891154 | 0 | 0 | 6 | 23 | 3 | 2 | 0 | 0.149517 | -6.949901 |
WOOVPNOEAOLADY-UHFFFAOYSA-N | WOOVPNOEAOLADY | Cc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1 | geom_drugs | true | batch1 | -4.988884 | 0.241716 | 2.142828 | 3.044188 | 2.156224 | 1.062738 | 1 | 1 | 0.695652 | 1 | 1.851505 | 0 | 0 | 5.444662 | 0.176675 | 0 | 0.909167 | 0 | 0 | 10 | 22 | 4 | 2 | 0 | 0.133588 | -4.988884 |
WOPHUIDOSWTDBE-UHFFFAOYSA-N | WOPHUIDOSWTDBE | Cc1ccc(NC(=S)Nc2ccc(OC(F)F)c(Cl)c2)cc1Cl | geom_drugs | true | batch1 | -5.389329 | 0.254227 | 4.038032 | 4.870219 | 2.616021 | 1.044531 | 1 | 0.882769 | 0.565217 | 0 | 2.30678 | 0 | 0.003888 | 1.493343 | 0.718971 | 0.008053 | 1 | 0 | 0 | 4 | 15 | 2 | 2 | 0 | 0.475544 | -5.389329 |
WOQHBGASMYHOTP-UHFFFAOYSA-N | WOQHBGASMYHOTP | CC(CC1C(C#N)=C(N)OC2=C1C(=O)CCC2)c1ccccc1 | geom_drugs | true | batch1 | -4.832206 | 0.252223 | 4.169961 | 4.993066 | 1.935516 | 1.049978 | 1 | 1 | 0.434783 | 0 | 2.233638 | 0 | 0 | 6.412726 | 0.324458 | 0 | 0.582793 | 0 | 0 | 3 | 20 | 0 | 0 | 0 | 0.140419 | -4.832206 |
WPBRWZIGDANJAJ-UHFFFAOYSA-N | WPBRWZIGDANJAJ | Cc1ccc(N2CCN(S(=O)(=O)N3CCCCC3)CC2)c(C)c1 | geom_drugs | true | batch1 | -5.961341 | 0.285183 | 1.725928 | 3.17468 | 2.808064 | 1.139498 | 1 | 1 | 0.695652 | 0 | 2.339586 | 0 | 0.077494 | 3.218461 | 0.632024 | 0.077501 | 1 | 0 | 0 | 7 | 28 | 5 | 1 | 0 | 0.097611 | -5.961341 |
WPFMKYWZRWCODY-UHFFFAOYSA-N | WPFMKYWZRWCODY | CCN(CC)S(=O)(=O)c1cccc(N=Nc2sc(N)nc2C)c1 | geom_drugs | true | batch1 | -4.756763 | 0.24103 | 3.746699 | 4.713694 | 2.744176 | 1.086939 | 1 | 0.693868 | 0.565217 | 1 | 1.940442 | 0 | 0 | 8.414237 | 0 | 0 | 0.546867 | 0 | 0 | 3 | 11 | 4 | 1 | 0.390571 | 0.165956 | -4.756763 |
WPGNDZUEUKDBKV-UHFFFAOYSA-N | WPGNDZUEUKDBKV | C1CC(CN2CCOCC2)CN(Cc2nc(CC3CC3)no2)C1 | geom_drugs | true | batch1 | -4.543471 | 0.254504 | 3.12362 | 3.979067 | 2.319036 | 1.125018 | 1 | 1 | 0.608696 | 1 | 1.716208 | 0 | 0.03126 | 4.879288 | 0 | 0.12653 | 0.98522 | 0 | 0 | 11 | 24 | 4 | 3 | 0 | 0.181456 | -4.543471 |
WPKLFIOBGGDNTN-UHFFFAOYSA-N | WPKLFIOBGGDNTN | CCOC(=O)c1cccc(N2C(=O)Nc3ccccc3N2O)c1 | geom_drugs | true | batch1 | -5.751446 | 0.231636 | 4.394808 | 5.367535 | 3.208897 | 0.972932 | 0.968297 | 0.620106 | 0.521739 | 2 | 1.990987 | 0 | 0.001038 | 6.717354 | 0 | 0.045768 | 0.1838 | 0 | 0 | 4 | 11 | 5 | 1 | 0.263214 | 0.18851 | -5.751446 |
WPMSLDAXRQJDBW-UHFFFAOYSA-N | WPMSLDAXRQJDBW | CCOC(=O)C1CCN(C(=O)CSc2nc(N)cc(=O)[nH]2)CC1 | geom_drugs | true | batch1 | -6.060215 | 0.258953 | 0.347197 | 1.424374 | 3.104943 | 1.058122 | 1 | 1 | 0.652174 | 1 | 1.78063 | 0 | 0.037927 | 4.048954 | 0.799768 | 0.045415 | 0.185831 | 0 | 0 | 9 | 21 | 4 | 3 | 0.4865 | 0.144091 | -6.060215 |
WPSYTTKBGAZSCX-UHFFFAOYSA-N | WPSYTTKBGAZSCX | CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1 | geom_drugs | true | batch1 | -4.304447 | 0.250003 | 0.982217 | 1.113456 | 2.521441 | 1.312229 | 1 | 1 | 0.652174 | 0 | 2.208425 | 0 | 0 | 1.669023 | 0.956855 | 0 | 1 | 0 | 0 | 11 | 38 | 1 | 1 | 0 | 0.186195 | -4.304447 |
WPTVACCWZRZTSJ-UHFFFAOYSA-N | WPTVACCWZRZTSJ | O=C(Nc1cccc(F)c1)OC(CN1CCCCC1)C(F)(F)F | geom_drugs | true | batch1 | -5.431442 | 0.261879 | 1.062629 | 2.107594 | 3.387638 | 1.002667 | 1 | 1 | 0.73913 | 0 | 2.245042 | 0 | 0.014291 | 1.849611 | 0.065582 | 0.04509 | 1 | 0 | 0 | 10 | 21 | 4 | 2 | 0 | 0.133367 | -5.431442 |
WPYJHCPYGNYTGC-UHFFFAOYSA-O | WPYJHCPYGNYTGC | CC1CCCC(C)[NH+]1CC(O)COC1CCC(C(C)(C)C)CC1 | geom_drugs | true | batch1 | -6.169063 | 0.268417 | 1.835348 | 1.410234 | 2.764174 | 1.280086 | 1 | 1 | 0.695652 | 1 | 1.954421 | 0 | 0.063134 | 4.658466 | 0.697478 | 0.107451 | 0.172415 | 0 | 0 | 14 | 36 | 3 | 3 | 0 | 0.160252 | -6.169063 |
WQACISGTMYRSJV-UHFFFAOYSA-N | WQACISGTMYRSJV | CCCNc1nc(Nc2ccc(C)cc2)nc(N2CCCC2)n1 | geom_drugs | true | batch1 | -5.023125 | 0.23673 | 4.031275 | 4.763604 | 1.679973 | 1.079885 | 0.982129 | 0.771698 | 0.478261 | 1 | 2.020079 | 0 | 0 | 4.341916 | 0.313842 | 0 | 0.714658 | 0 | 0 | 4 | 15 | 3 | 2 | 0.04975 | 0.114878 | -5.023125 |
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