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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
XFZIRHXRSGOHFQ-UHFFFAOYSA-N | XFZIRHXRSGOHFQ | Cc1ccc(NC(=O)CC2Nc3ccccc3NC2=O)cc1Cl | geom_drugs | true | batch1 | -6.2359 | 0.23418 | 0.264542 | 1.655633 | 3.2201 | 1.017204 | 1 | 1 | 0.782609 | 2 | 1.806811 | 0 | 0 | 2.141551 | 0.520239 | 0 | 1 | 1 | 0.457101 | 10 | 17 | 5 | 2 | 0.1705 | 0.168406 | -6.2359 |
XGMZBBCHNFWWKG-UHFFFAOYSA-N | XGMZBBCHNFWWKG | CC(C)COc1ccc(CNC(=S)NCc2ccccc2)cc1 | geom_drugs | true | batch1 | -5.516661 | 0.230305 | 3.445735 | 3.867954 | 2.517737 | 1.140186 | 1 | 1 | 0.565217 | 2 | 1.883188 | 0 | 0 | 5.881916 | 0.358628 | 0 | 0.367331 | 0 | 0 | 8 | 24 | 2 | 3 | 0 | 0.180027 | -5.516661 |
XGNYRVOISXKYHN-UHFFFAOYSA-N | XGNYRVOISXKYHN | CCCN(CCC)C(=O)CSc1nnc(-c2ccccc2)n1N | geom_drugs | true | batch1 | -4.616364 | 0.250494 | 1.400406 | 2.541181 | 3.387401 | 1.119771 | 1 | 0.793573 | 0.652174 | 0 | 2.283583 | 0 | 0 | 5.183318 | 0.226896 | 0 | 0.667693 | 0 | 0 | 2 | 14 | 5 | 1 | 0.236667 | 0.179418 | -4.616364 |
XGSPHUCAHJASJI-UHFFFAOYSA-N | XGSPHUCAHJASJI | COC(=O)c1ccc(NC2(C#N)C(=O)Nc3ccccc32)cc1 | geom_drugs | true | batch1 | -5.143622 | 0.254792 | 3.684129 | 4.073308 | 1.396022 | 0.965677 | 0.945011 | 0.771698 | 0.478261 | 0 | 2.255776 | 0 | 0.018432 | 2.18507 | 0.054221 | 0.047691 | 0.63164 | 0 | 0 | 4 | 15 | 3 | 1 | 0.260167 | 0.189222 | -5.143622 |
XGWRGERYNMLWMC-UHFFFAOYSA-N | XGWRGERYNMLWMC | Cc1occc1C(=O)NNC(=S)Nc1ccccc1C(F)(F)F | geom_drugs | true | batch1 | -4.861514 | 0.249339 | 4.321458 | 5.602782 | 2.549476 | 0.969233 | 0.958689 | 0.64605 | 0.478261 | 0 | 2.181608 | 0 | 0.000001 | 9.118963 | 0 | 0.011902 | 0.316328 | 0 | 0 | 5 | 11 | 4 | 1 | 0.084 | 0.169237 | -4.861514 |
XGZKRRSUKDFUND-UHFFFAOYSA-N | XGZKRRSUKDFUND | CCOc1ccc(C2C(C#N)=C(N)Oc3nc[nH]c(=O)c32)cc1 | geom_drugs | true | batch1 | -4.738847 | 0.25486 | 3.969407 | 5.075139 | 2.388773 | 0.966796 | 0.979199 | 0.92329 | 0.434783 | 0 | 2.466146 | 0 | 0 | 6.80758 | 0.059747 | 0 | 0.299537 | 0 | 0 | 3 | 19 | 1 | 1 | 0.128619 | 0.172332 | -4.738847 |
XHKFQFHCVVIGDW-UHFFFAOYSA-N | XHKFQFHCVVIGDW | CSc1ccc(CN(C)CC(=O)NCCc2ccccc2)cc1 | geom_drugs | true | batch1 | -5.114985 | 0.239926 | 4.736934 | 5.897657 | 3.316529 | 1.143742 | 0.998584 | 0.849529 | 0.434783 | 1 | 1.796481 | 0 | 0 | 7.736475 | 0 | 0 | 0.294833 | 0 | 0 | 5 | 18 | 1 | 0 | 0 | 0.130163 | -5.114985 |
XHKYETSPFSDHAH-YBFXNURJSA-N | XHKYETSPFSDHAH | NC(=S)N/N=C/c1ccccc1OCCSc1ccc(Cl)cc1 | geom_drugs | true | batch1 | -5.405424 | 0.240722 | 2.578909 | 3.205686 | 1.927526 | 1.103082 | 1 | 1 | 0.652174 | 1 | 1.902821 | 0 | 0 | 6.007726 | 0.313038 | 0 | 1 | 0 | 0 | 5 | 23 | 1 | 1 | 0 | 0.164223 | -5.405424 |
XHMXUMNGJXCKJI-UHFFFAOYSA-N | XHMXUMNGJXCKJI | Cc1ccc(C(=O)NNC(=O)CSc2nc(N)cc(N)n2)cc1 | geom_drugs | true | batch1 | -5.353941 | 0.243508 | 1.477278 | 1.834437 | 2.453775 | 1.026552 | 1 | 0.641981 | 0.695652 | 1 | 2.056977 | 0 | 0 | 3.272287 | 0.552533 | 0 | 0.519889 | 1 | 0.882783 | 3 | 10 | 7 | 2 | 1 | 0.225772 | -5.353941 |
XHVAYCQYFXIZPB-UHFFFAOYSA-N | XHVAYCQYFXIZPB | CN(C)CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O | geom_drugs | true | batch1 | -5.549297 | 0.253669 | 4.199412 | 3.954135 | 0.543215 | 1.041348 | 1 | 0.919222 | 0.565217 | 2 | 2.007388 | 0 | 0.046738 | 4.706603 | 0.518542 | 0.082436 | 1 | 0 | 0 | 7 | 17 | 3 | 1 | 0.216643 | 0.163924 | -5.549297 |
XHYINSRRAIQRCU-UHFFFAOYSA-N | XHYINSRRAIQRCU | COc1ccccc1NC(=S)NNC(=O)c1nn(C)c(C)c1Br | geom_drugs | true | batch1 | -5.13222 | 0.241376 | 1.670179 | 3.141435 | 2.295149 | 1.073348 | 1 | 0.61931 | 0.652174 | 1 | 2.097479 | 0 | 0 | 2.313637 | 0 | 0 | 0.708789 | 0 | 0 | 6 | 8 | 6 | 2 | 0.288714 | 0.144572 | -5.13222 |
XHYLLHHDEUIZPL-UHFFFAOYSA-N | XHYLLHHDEUIZPL | COC(=O)c1ccccc1NC(=O)CN(C)Cc1ccccc1 | geom_drugs | true | batch1 | -4.68293 | 0.24212 | 5.096652 | 5.996442 | 2.419299 | 1.052358 | 1 | 0.975177 | 0.434783 | 1 | 1.963847 | 0 | 0.000001 | 9.518575 | 0 | 0.048836 | 0.313753 | 0 | 0 | 4 | 21 | 1 | 0 | 0 | 0.284207 | -4.68293 |
XIFOMDGKXWMWAT-UHFFFAOYSA-N | XIFOMDGKXWMWAT | CCCN(CCC)c1nc(Cl)nc(NCCN2CCOCC2)n1 | geom_drugs | true | batch1 | -5.59915 | 0.247585 | 3.687304 | 4.054988 | 1.073466 | 1.151455 | 1 | 1 | 0.608696 | 1 | 1.930977 | 0 | 0.016338 | 6.016302 | 0.416066 | 0.118675 | 1 | 0 | 0 | 13 | 23 | 5 | 3 | 0.07631 | 0.134027 | -5.59915 |
XIHTXJYAPZPOON-UHFFFAOYSA-N | XIHTXJYAPZPOON | O=[N+]([O-])c1cc(NCCO)c(N2CCCCCC2)c2nonc12 | geom_drugs | true | batch1 | -4.549643 | 0.225706 | 5.313453 | 5.352911 | 0.875426 | 1.012645 | 0.962911 | 0.901416 | 0.391304 | 2 | 1.842176 | 0 | 0.00096 | 7.199285 | 0.392046 | 0.052325 | 0.71167 | 0 | 0 | 4 | 20 | 1 | 0 | 0.106593 | 0.160483 | -4.549643 |
XIIGCTAOANXTKS-UDWIEESQSA-N | XIIGCTAOANXTKS | CC(C)Oc1ccc(CNC(=S)N/N=C/c2cccnc2)cc1 | geom_drugs | true | batch1 | -5.503162 | 0.251011 | 3.162038 | 2.945464 | 0.845949 | 1.087771 | 1 | 1 | 0.565217 | 0 | 2.125874 | 0 | 0 | 4.136145 | 0.661941 | 0 | 1 | 0 | 0 | 7 | 24 | 2 | 2 | 0 | 0.246256 | -5.503162 |
XIJSWZYKEKNKCY-UHFFFAOYSA-N | XIJSWZYKEKNKCY | CC(C)C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 | geom_drugs | true | batch1 | -5.667955 | 0.25068 | 2.853587 | 3.876833 | 2.481496 | 1.105749 | 1 | 1 | 0.652174 | 0 | 2.351348 | 0 | 0 | 2.149493 | 0.150441 | 0 | 0.807463 | 0 | 0 | 10 | 22 | 4 | 1 | 0.205667 | 0.413215 | -5.667955 |
XILOWEKACPNHJM-UHFFFAOYSA-O | XILOWEKACPNHJM | CCN(CC)CC(=O)N[NH+](Cc1ccccc1)c1ccccc1 | geom_drugs | true | batch1 | -5.498564 | 0.253087 | 3.755333 | 4.383647 | 1.559286 | 1.129176 | 1 | 0.945165 | 0.565217 | 2 | 1.820525 | 0 | 0.050424 | 5.039483 | 0.494675 | 0.117494 | 0.861206 | 0 | 0 | 7 | 18 | 3 | 1 | 0 | 0.246466 | -5.498564 |
XJBFXZHSQFDVTP-UHFFFAOYSA-N | XJBFXZHSQFDVTP | Cc1cccc(OCC(=O)O/N=C(\N)Cc2ccc(Cl)cc2)c1 | geom_drugs | true | batch1 | -5.070749 | 0.260613 | 2.386785 | 3.376292 | 2.858392 | 1.054853 | 1 | 0.945165 | 0.608696 | 1 | 1.892343 | 0 | 0.041328 | 3.436223 | 0.37411 | 0.041908 | 1 | 0 | 0 | 6 | 18 | 4 | 3 | 0.185467 | 0.345509 | -5.070749 |
XJCLJTWZBOPFRO-UHFFFAOYSA-N | XJCLJTWZBOPFRO | N#CC1=C(N)OC2=C(CCc3ccccc32)C1c1ccccc1 | geom_drugs | true | batch1 | -5.816204 | 0.246096 | 3.574958 | 2.597888 | 1.43573 | 0.99633 | 1 | 1 | 0.521739 | 1 | 1.718773 | 0 | 0 | 4.272568 | 0.548248 | 0 | 0.465388 | 0 | 0 | 7 | 21 | 1 | 2 | 0 | 0.164082 | -5.816204 |
XJFITCGGNQPLHI-UHFFFAOYSA-N | XJFITCGGNQPLHI | O=[N+]([O-])c1ccc(Cl)c(CN2CCN(c3ncccn3)CC2)c1 | geom_drugs | true | batch1 | -5.772484 | 0.27459 | 2.876395 | 4.004949 | 3.143111 | 1.019412 | 1 | 1 | 0.565217 | 0 | 2.264597 | 0 | 0.04573 | 4.421277 | 0 | 0.132791 | 0.381296 | 0 | 0 | 3 | 22 | 4 | 2 | 0.146667 | 0.135531 | -5.772484 |
XJGVXQDUIWGIRW-UHFFFAOYSA-N | XJGVXQDUIWGIRW | CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 | geom_drugs | true | batch1 | -4.217213 | 0.20639 | 4.645941 | 3.743773 | 0.943837 | 1.036444 | 0.811272 | 0.693868 | 0.434783 | 0 | 2.273869 | 0 | 0.001489 | 7.454658 | 0.756722 | 0.137527 | 0.237973 | 0 | 0 | 4 | 12 | 2 | 1 | 0 | 0.137241 | -4.217213 |
XJJDKPMSHYMEJD-UHFFFAOYSA-N | XJJDKPMSHYMEJD | O=C(CN1CCN(c2ccc(Cl)cc2)CC1)NCc1cccs1 | geom_drugs | true | batch1 | -6.221904 | 0.295739 | 2.785786 | 2.902226 | 1.658206 | 1.10443 | 1 | 1 | 0.608696 | 0 | 2.174213 | 0 | 0.100085 | 2.859692 | 0.712415 | 0.103025 | 1 | 1 | 0.266483 | 8 | 25 | 2 | 2 | 0 | 0.155063 | -6.221904 |
XJNWVZMGXFJFFY-UHFFFAOYSA-N | XJNWVZMGXFJFFY | Cc1ccc(SCc2cc(=O)[nH]c(N3CCN(C)CC3)n2)cc1 | geom_drugs | true | batch1 | -5.14962 | 0.278538 | 4.324246 | 4.849207 | 1.607227 | 1.093505 | 0.999875 | 0.727949 | 0.434783 | 1 | 1.788585 | 0 | 0.083726 | 1.740175 | 0.628538 | 0.14264 | 0.387284 | 0 | 0 | 8 | 17 | 4 | 2 | 0 | 0.187034 | -5.14962 |
XJTPRWCKMVHFDH-UHFFFAOYSA-O | XJTPRWCKMVHFDH | COc1cc(C[NH2+]Cc2ccccc2C(F)(F)F)cc(OC)c1 | geom_drugs | true | batch1 | -5.809454 | 0.272299 | 2.508878 | 3.803474 | 2.127028 | 1.025864 | 1 | 1 | 0.695652 | 0 | 2.300354 | 0 | 0.041656 | 2.689363 | 0 | 0.088924 | 0.733413 | 0 | 0 | 12 | 22 | 1 | 2 | 0 | 0.121234 | -5.809454 |
XKQCKJXPQQUTFS-UHFFFAOYSA-N | XKQCKJXPQQUTFS | CN(CC(=O)Nc1ccc(C#N)cc1)Cc1ccc(Cl)cc1Cl | geom_drugs | true | batch1 | -4.775516 | 0.251528 | 1.572437 | 3.162414 | 2.301616 | 1.068358 | 1 | 1 | 0.652174 | 0 | 2.287607 | 0 | 0 | 2.78554 | 0 | 0 | 0.322813 | 0 | 0 | 3 | 24 | 3 | 1 | 0 | 0.160953 | -4.775516 |
XKXJKDATLXTVCT-UHFFFAOYSA-N | XKXJKDATLXTVCT | COc1ccc(NC(=S)NCCc2ccc(Cl)cc2)c(OC)c1 | geom_drugs | true | batch1 | -5.547834 | 0.240715 | 1.721597 | 3.419737 | 2.404306 | 1.103484 | 1 | 1 | 0.695652 | 1 | 1.757907 | 0 | 0 | 2.874568 | 0 | 0 | 0.856434 | 0 | 0 | 6 | 19 | 4 | 3 | 0 | 0.32539 | -5.547834 |
XKXRIVGVOQELNQ-UHFFFAOYSA-N | XKXRIVGVOQELNQ | COc1ccc(CN2CNc3c(c(=O)n(C)c(=O)n3C)C2)cc1 | geom_drugs | true | batch1 | -6.537471 | 0.246818 | 3.453032 | 3.905066 | 1.854527 | 1.025032 | 1 | 1 | 0.608696 | 1 | 1.784283 | 0 | 0.007127 | 5.906848 | 0.275947 | 0.089016 | 0.381315 | 0 | 0 | 9 | 23 | 3 | 3 | 0.060714 | 0.167624 | -6.537471 |
XLHBGFNIAHRYER-XSFVSMFZSA-N | XLHBGFNIAHRYER | Cc1ccc(CN2CCN(/N=C/c3cccn3C)CC2)c(C)c1 | geom_drugs | true | batch1 | -5.252449 | 0.308906 | 1.923989 | 2.861742 | 2.932834 | 1.121176 | 1 | 1 | 0.608696 | 0 | 2.33234 | 0 | 0.129839 | 3.207881 | 0.594116 | 0.129841 | 1 | 0 | 0 | 3 | 23 | 4 | 2 | 0 | 0.131067 | -5.252449 |
XLLYKXKCIKZHEP-UHFFFAOYSA-N | XLLYKXKCIKZHEP | O=C(NCCN1CCOCC1)c1cc(-c2ccc(F)cc2)on1 | geom_drugs | true | batch1 | -4.481232 | 0.3181 | 0.776884 | 1.630176 | 3.398338 | 1.011871 | 1 | 0.72388 | 0.521739 | 0 | 2.345973 | 0 | 0.141084 | 2.953678 | 0.672253 | 0.143241 | 1 | 0 | 0 | 6 | 15 | 5 | 4 | 0.105556 | 0.12584 | -4.481232 |
XLSZVXKBJCLWJZ-UHFFFAOYSA-N | XLSZVXKBJCLWJZ | CN(C)c1ccc(C(=O)NN2C(=O)c3ccccc3C2=O)cc1 | geom_drugs | true | batch1 | -6.810743 | 0.258082 | 1.777231 | 3.192271 | 2.567795 | 0.979986 | 1 | 1 | 0.73913 | 0 | 2.396004 | 0 | 0 | 1.279586 | 0.684088 | 0 | 1 | 0 | 0 | 1 | 17 | 5 | 0 | 0.135 | 0.539727 | -6.810743 |
XLVAQTLETWDYFZ-UHFFFAOYSA-O | XLVAQTLETWDYFZ | Cc1ccccc1OCC(O)C[NH+](CCO)Cc1ccccc1 | geom_drugs | true | batch1 | -6.761394 | 0.231395 | 3.668265 | 4.836218 | 2.507135 | 1.122638 | 1 | 1 | 0.521739 | 3 | 1.826248 | 0 | 0.024294 | 5.119781 | 0 | 0.122092 | 0.847372 | 0 | 0 | 7 | 21 | 2 | 3 | 0 | 0.284719 | -6.761394 |
XLVYLCMDEIQVSF-SOFGYWHQSA-N | XLVYLCMDEIQVSF | COc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)c(OC)c1 | geom_drugs | true | batch1 | -4.853184 | 0.243262 | 2.573848 | 2.51349 | 1.124984 | 1.030366 | 1 | 0.945165 | 0.695652 | 1 | 1.69182 | 0 | 0 | 4.270047 | 0.522365 | 0 | 0.357181 | 0 | 0 | 11 | 18 | 5 | 4 | 0.176806 | 0.335601 | -4.853184 |
XLYIKINYBVURBX-RELWKKBWSA-N | XLYIKINYBVURBX | CC(C)C1/C(=N/O)CC(c2ccccc2)NC1c1ccccc1 | geom_drugs | true | batch1 | -5.610703 | 0.263009 | 4.475425 | 5.412686 | 2.121426 | 1.099154 | 0.984786 | 0.871403 | 0.434783 | 2 | 1.91362 | 0 | 0.080055 | 4.539887 | 0.283691 | 0.125404 | 0.45683 | 1 | 0.977334 | 6 | 17 | 1 | 1 | 0 | 0.104373 | -5.610703 |
XMDDGLDGPJZGSI-UHFFFAOYSA-N | XMDDGLDGPJZGSI | O=[N+]([O-])c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 | geom_drugs | true | batch1 | -5.878721 | 0.285705 | 3.878379 | 2.390891 | 1.433471 | 1.071168 | 1 | 1 | 0.565217 | 0 | 2.368475 | 0 | 0.076143 | 4.64547 | 0.486405 | 0.128376 | 0.549189 | 0 | 0 | 10 | 27 | 1 | 1 | 0 | 0.155501 | -5.878721 |
XMGMCHCYJKQRJP-UHFFFAOYSA-N | XMGMCHCYJKQRJP | Cc1ccsc1C(=O)N1CCCC(N(C)Cc2ccccc2)C1 | geom_drugs | true | batch1 | -6.772748 | 0.243692 | 3.031764 | 3.888048 | 2.065291 | 1.124014 | 1 | 1 | 0.608696 | 1 | 1.99231 | 0 | 0.007209 | 6.113081 | 0 | 0.1203 | 0.354983 | 0 | 0 | 7 | 25 | 2 | 1 | 0 | 0.205142 | -6.772748 |
XMHBRPNQRWUYBN-UHFFFAOYSA-N | XMHBRPNQRWUYBN | COc1ccc(NC(=S)NCCCN2CCCC2=O)c(OC)c1 | geom_drugs | true | batch1 | -5.394596 | 0.250647 | 3.110197 | 4.003063 | 1.892592 | 1.107957 | 1 | 0.975177 | 0.608696 | 0 | 2.201069 | 0 | 0 | 1.285717 | 0.76231 | 0 | 1 | 0 | 0 | 11 | 21 | 4 | 3 | 0.031444 | 0.290093 | -5.394596 |
XMNXQDVUEXECOD-UHFFFAOYSA-N | XMNXQDVUEXECOD | Cn1c(=O)c2c(nc(SCCN3CCOCC3)n2C)n(C)c1=O | geom_drugs | true | batch1 | -4.516868 | 0.260594 | 1.487478 | 2.888914 | 2.943942 | 1.063713 | 1 | 1 | 0.652174 | 1 | 2.098359 | 0 | 0.042028 | 3.211914 | 0 | 0.084059 | 0.190538 | 0 | 0 | 7 | 22 | 4 | 3 | 0.119083 | 0.141084 | -4.516868 |
XMQWCVKWFYUBMX-UHFFFAOYSA-N | XMQWCVKWFYUBMX | COCC1CCN(Cc2cn[nH]c2-c2ccc(OC)c(F)c2)C1 | geom_drugs | true | batch1 | -6.151947 | 0.2455 | 3.642614 | 4.517613 | 2.463178 | 1.060387 | 1 | 1 | 0.652174 | 1 | 1.932592 | 0 | 0.008221 | 6.590444 | 0.307804 | 0.145536 | 0.277139 | 0 | 0 | 4 | 20 | 3 | 1 | 0 | 0.180467 | -6.151947 |
XMRMCSOIXZIPJT-UHFFFAOYSA-N | XMRMCSOIXZIPJT | CC(=O)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1 | geom_drugs | true | batch1 | -5.076336 | 0.301392 | 0.336196 | 1.66057 | 3.268547 | 1.100416 | 1 | 1 | 0.652174 | 0 | 2.261872 | 0 | 0.112502 | 2.933306 | 0.863887 | 0.114521 | 1 | 0 | 0 | 8 | 22 | 5 | 2 | 0.330238 | 0.116838 | -5.076336 |
XMRSBYITLIHHTB-UHFFFAOYSA-N | XMRSBYITLIHHTB | CCN(CC)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1 | geom_drugs | true | batch1 | -5.181481 | 0.276352 | 2.471055 | 3.390439 | 2.225565 | 1.038681 | 1 | 1 | 0.608696 | 0 | 2.181597 | 0 | 0.052386 | 3.646678 | 0.150825 | 0.11013 | 0.30297 | 0 | 0 | 7 | 21 | 3 | 2 | 0 | 0.118578 | -5.181481 |
XMVVTVCKMJOSEF-UHFFFAOYSA-N | XMVVTVCKMJOSEF | CCCc1nnc(SCC(=O)Nc2ccc(OCC)cc2)n1N | geom_drugs | true | batch1 | -5.39045 | 0.241005 | 1.981643 | 2.217338 | 2.319455 | 1.088057 | 1 | 0.693868 | 0.652174 | 1 | 1.843519 | 0 | 0 | 1.364921 | 0.791441 | 0 | 1 | 0 | 0 | 2 | 12 | 6 | 2 | 0.500857 | 0.145695 | -5.39045 |
XNBNJFWYXXSJGT-QPJJXVBHSA-N | XNBNJFWYXXSJGT | C/C=C/c1ccc(OCCCCN2CCC(C)CC2)c(OC)c1 | geom_drugs | true | batch1 | -4.796318 | 0.270411 | 1.67026 | 1.303421 | 2.125018 | 1.187269 | 1 | 1 | 0.73913 | 0 | 2.173564 | 0 | 0.045149 | 5.22033 | 0.729848 | 0.125262 | 0.26999 | 0 | 0 | 12 | 30 | 3 | 3 | 0 | 0.161707 | -4.796318 |
XNBYSSAJBPEUKS-UHFFFAOYSA-O | XNBYSSAJBPEUKS | COc1cc(C[NH2+]CCO)cc(Cl)c1OCc1ccccc1Cl | geom_drugs | true | batch1 | -3.189858 | 0.153144 | 6.918611 | 4.892463 | -1.254304 | 1.114122 | 0.420589 | 0.251297 | 0.173913 | 2 | 1.802032 | 0 | 0.149854 | 3.155784 | 0.694052 | 0.149927 | 1 | 0 | 0 | 9 | 6 | 2 | 4 | 0 | 0.1762 | -3.189858 |
XNFWPMDZZXHZFQ-UHFFFAOYSA-N | XNFWPMDZZXHZFQ | N#Cc1c(N)nc(N2CCCC2)c(C#N)c1-c1ccc(Cl)cc1 | geom_drugs | true | batch1 | -5.934083 | 0.244494 | 3.837121 | 4.655807 | 1.702955 | 1.013276 | 1 | 0.871403 | 0.521739 | 1 | 1.930962 | 0 | 0 | 7.351806 | 0.186418 | 0 | 0.394854 | 0 | 0 | 4 | 17 | 3 | 2 | 0.2973 | 0.898396 | -5.934083 |
XNICRALAGDJCBC-YCRREMRBSA-N | XNICRALAGDJCBC | COc1cc(/C=C(\C#N)c2[nH]nc(N)c2C#N)cc(OC)c1O | geom_drugs | true | batch1 | -5.41057 | 0.24432 | 4.334538 | 5.067203 | 1.464741 | 0.971211 | 0.93985 | 0.616037 | 0.521739 | 0 | 2.185064 | 0 | 0 | 10.263514 | 0.067412 | 0 | 0.24798 | 2 | 0.660154 | 6 | 8 | 4 | 1 | 0.67475 | 0.12627 | -5.41057 |
XNJNLZDHFVAXFI-UHFFFAOYSA-N | XNJNLZDHFVAXFI | CCOC(=O)N1CCN(Cc2c(O)ccc3ccccc23)CC1 | geom_drugs | true | batch1 | -5.556164 | 0.248462 | 3.233232 | 3.650763 | 1.434979 | 1.053763 | 1 | 0.979246 | 0.521739 | 1 | 2.003749 | 0 | 0.014227 | 1.823249 | 0.250719 | 0.045702 | 0.540118 | 0 | 0 | 5 | 23 | 4 | 2 | 0 | 0.117159 | -5.556164 |
XNONNEUMIRXRLW-UHFFFAOYSA-N | XNONNEUMIRXRLW | CC1CC(CC(=O)NNc2nc(-c3ccccc3)cs2)C(=O)O1 | geom_drugs | true | batch1 | -5.784765 | 0.243468 | 4.723594 | 5.520132 | 2.537474 | 1.030308 | 0.994515 | 0.819517 | 0.478261 | 1 | 1.798791 | 0 | 0.003497 | 6.42362 | 0 | 0.093961 | 0.77742 | 0 | 0 | 3 | 15 | 1 | 0 | 0.056444 | 0.256678 | -5.784765 |
XNWOTJGKKOXPBS-UHFFFAOYSA-N | XNWOTJGKKOXPBS | CCCCOCCCNCC(=O)Nc1ccc(S(N)(=O)=O)cc1 | geom_drugs | true | batch1 | -6.177415 | 0.236377 | 1.397059 | 2.27818 | 3.080628 | 1.13795 | 1 | 0.871403 | 0.565217 | 4 | 1.897841 | 0 | 0.057899 | 5.041925 | 0.241427 | 0.135216 | 0.490434 | 1 | 0.997992 | 5 | 17 | 3 | 2 | 0.360857 | 0.155379 | -6.177415 |
XNWZEHUHMFFWNC-UHFFFAOYSA-N | XNWZEHUHMFFWNC | CN(C)S(=O)(=O)c1cccc(NC(=S)N2CCCCC2CO)c1 | geom_drugs | true | batch1 | -6.256159 | 0.230421 | 3.992008 | 4.380262 | 1.238717 | 1.126595 | 1 | 0.823585 | 0.565217 | 2 | 1.766001 | 0 | 0 | 2.453163 | 0 | 0 | 0.657557 | 1 | 0.43931 | 11 | 17 | 4 | 1 | 0.143111 | 0.381509 | -6.256159 |
XOCUTZORBJYNGX-UHFFFAOYSA-N | XOCUTZORBJYNGX | Cc1ccc(C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1 | geom_drugs | true | batch1 | -7.357618 | 0.25165 | 1.985986 | 1.741123 | 2.791365 | 1.04605 | 1 | 1 | 0.695652 | 2 | 1.896205 | 0 | 0.04277 | 5.622605 | 0.665757 | 0.185507 | 0.167427 | 0 | 0 | 8 | 26 | 3 | 2 | 0.0102 | 0.140089 | -7.357618 |
XOIVLXGUDVXAJJ-UHFFFAOYSA-O | XOIVLXGUDVXAJJ | CC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCC[NH+](C)C | geom_drugs | true | batch1 | -5.951643 | 0.289141 | 1.561343 | 2.913512 | 2.55463 | 1.161978 | 1 | 1 | 0.73913 | 0 | 2.226733 | 0 | 0.086582 | 4.579383 | 0.660844 | 0.139319 | 0.118066 | 0 | 0 | 12 | 29 | 5 | 3 | 0.044 | 0.207231 | -5.951643 |
XOMXENCVTSTXAD-UHFFFAOYSA-N | XOMXENCVTSTXAD | CN(C)C=NC(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl | geom_drugs | true | batch1 | -5.031468 | 0.234391 | 4.024491 | 5.237611 | 2.27352 | 0.979384 | 0.882964 | 0.759973 | 0.521739 | 0 | 2.382459 | 0 | 0.01219 | 5.110728 | 0 | 0.060735 | 0.47366 | 0 | 0 | 2 | 13 | 2 | 0 | 0 | 0.444862 | -5.031468 |
XPBUUPJVSVUKQE-UHFFFAOYSA-N | XPBUUPJVSVUKQE | COc1ccccc1N/C(N)=N/c1nc(C(F)(F)F)cc(=O)[nH]1 | geom_drugs | true | batch1 | -4.149058 | 0.259051 | 4.829169 | 5.810808 | 2.22549 | 0.925276 | 1 | 0.771698 | 0.521739 | 1 | 1.909078 | 0 | 0 | 9.758212 | 0.074262 | 0.011522 | 0.651715 | 0 | 0 | 6 | 15 | 4 | 3 | 0.432286 | 0.187627 | -4.149058 |
XPDCJRDVPVPHNT-WOJGMQOQSA-N | XPDCJRDVPVPHNT | O=C(N/N=C/c1ccc(N2CCOCC2)s1)c1ccccc1Cl | geom_drugs | true | batch1 | -5.504631 | 0.244608 | 1.659014 | 0.893522 | 2.337477 | 1.05253 | 0.969983 | 0.697937 | 0.478261 | 0 | 2.198733 | 0 | 0 | 4.661513 | 0.698802 | 0 | 0.376742 | 0 | 0 | 4 | 14 | 3 | 0 | 0 | 0.126117 | -5.504631 |
XPEJGNBNESFSJD-UHFFFAOYSA-N | XPEJGNBNESFSJD | Nc1cc(N)nc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)n1 | geom_drugs | true | batch1 | -3.610591 | 0.066483 | 6.642932 | 7.331779 | 2.475914 | 0.970953 | 0.348345 | 0.173467 | 0.173913 | 3 | 1.96669 | 0 | 0 | 8.855989 | 0 | 0 | 1 | 0 | 0 | 2 | 3 | 2 | 1 | 0.294148 | 0.202538 | -3.610591 |
XPEJUKTZDYTUPV-UHFFFAOYSA-N | XPEJUKTZDYTUPV | CC(=O)Nc1cccc(CNCc2cccc(NC(C)=O)c2)c1 | geom_drugs | true | batch1 | -6.383251 | 0.289746 | 2.232976 | 3.300703 | 2.862784 | 1.062566 | 1 | 1 | 0.652174 | 2 | 1.811383 | 0 | 0.128942 | 3.836421 | 0.455253 | 0.142682 | 1 | 1 | 0.40969 | 4 | 19 | 3 | 2 | 0.1023 | 0.145247 | -6.383251 |
XPVVZNBPPCPAKG-UHFFFAOYSA-N | XPVVZNBPPCPAKG | COc1ccc(OCCN2C(=O)c3cccc(N)c3C2=O)cc1 | geom_drugs | true | batch1 | -4.913323 | 0.247223 | 2.638262 | 3.788288 | 3.011051 | 0.986581 | 1 | 0.971109 | 0.608696 | 1 | 1.95055 | 0 | 0 | 5.360028 | 0.139578 | 0 | 0.653757 | 0 | 0 | 5 | 19 | 4 | 3 | 0.242889 | 0.164195 | -4.913323 |
XPVZHELBNLUZEF-UHFFFAOYSA-N | XPVZHELBNLUZEF | COc1ccccc1NC(=S)NNC(=O)c1ccc(Cl)cc1Cl | geom_drugs | true | batch1 | -5.6578 | 0.251948 | 1.302539 | 1.23471 | 3.10288 | 1.056516 | 1 | 0.903007 | 0.695652 | 0 | 2.113812 | 0 | 0 | 2.16141 | 0.078644 | 0 | 0.703892 | 1 | 0.690419 | 7 | 14 | 4 | 1 | 0.031867 | 0.348742 | -5.6578 |
XPYISUSPQPYMSS-CGOBSMCZSA-N | XPYISUSPQPYMSS | O=C(O)c1ccc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)cc1 | geom_drugs | true | batch1 | -4.886046 | 0.265419 | 1.510183 | 1.960802 | 3.288297 | 0.943111 | 1 | 0.90586 | 0.608696 | 0 | 2.516515 | 0 | 0.001781 | 5.407335 | 0.178683 | 0.012044 | 0.581243 | 0 | 0 | 5 | 15 | 3 | 0 | 0.1458 | 0.123127 | -4.886046 |
XPZWFGNMAPDQOU-UHFFFAOYSA-O | XPZWFGNMAPDQOU | N#Cc1ccc(OCC(=O)N[NH+]2Cc3ccccc3C2=N)cc1 | geom_drugs | true | batch1 | -6.092891 | 0.331782 | 1.85589 | 3.262498 | 2.669442 | 0.986179 | 1 | 0.919222 | 0.652174 | 0 | 2.108972 | 0 | 0.165575 | 3.746591 | 0.686156 | 0.178415 | 1 | 0 | 0 | 8 | 17 | 5 | 1 | 0.422361 | 0.140495 | -6.092891 |
XQESSBLXYVACCT-UHFFFAOYSA-N | XQESSBLXYVACCT | CCOC(=O)NC(NCc1ccccc1)(C(F)(F)F)C(F)(F)F | geom_drugs | true | batch1 | -4.645644 | 0.266871 | 1.137153 | 2.496836 | 2.718253 | 0.956817 | 1 | 1 | 0.782609 | 0 | 2.361075 | 0 | 0.011245 | 1.626552 | 0.46554 | 0.020881 | 0.519989 | 0 | 0 | 4 | 18 | 4 | 1 | 0 | 0.336269 | -4.645644 |
XQIFLVAOUNFAAK-UHFFFAOYSA-N | XQIFLVAOUNFAAK | COc1ccc(NC2CC(=O)N(c3cccc(C)c3)C2=O)cc1 | geom_drugs | true | batch1 | -6.687244 | 0.254304 | 1.787311 | 1.458935 | 2.998915 | 1.015627 | 1 | 1 | 0.695652 | 0 | 2.453207 | 0 | 0 | 1.745654 | 0.386007 | 0 | 0.781602 | 0 | 0 | 7 | 19 | 4 | 1 | 0 | 0.17186 | -6.687244 |
XQNZMHLRIGCAPQ-XFFZJAGNSA-N | XQNZMHLRIGCAPQ | NS(=O)(=O)c1ccc(-c2ccc(/C=C3\NC(=S)NC3=O)o2)cc1 | geom_drugs | true | batch1 | -5.335966 | 0.248173 | 0.448863 | 1.487025 | 2.980012 | 0.979326 | 1 | 1 | 0.608696 | 1 | 2.035504 | 0 | 0 | 4.444931 | 0.809134 | 0 | 0.361574 | 0 | 0 | 7 | 18 | 2 | 2 | 0.25919 | 0.094101 | -5.335966 |
XRBIOKIAOFDBBY-NGYBGAFCSA-N | XRBIOKIAOFDBBY | Cc1cc(=O)[nH]c(N/N=C/c2cc(C)n(CC(F)(F)F)c2C)n1 | geom_drugs | true | batch1 | -5.928471 | 0.247771 | 0.580506 | 1.672989 | 3.116282 | 0.986265 | 1 | 0.945165 | 0.652174 | 1 | 2.009552 | 0 | 0.00113 | 6.058839 | 0.213607 | 0.008717 | 0.234093 | 1 | 0.351762 | 8 | 18 | 5 | 1 | 0.209306 | 0.231884 | -5.928471 |
XRBXTVGIGVGYAZ-UHFFFAOYSA-N | XRBXTVGIGVGYAZ | CSc1cccc(CN2CCC(CCC(=O)NC3CC3)CC2)c1 | geom_drugs | true | batch1 | -5.635553 | 0.246843 | 3.613694 | 4.332141 | 2.928923 | 1.179441 | 1 | 1 | 0.565217 | 1 | 1.924483 | 0 | 0.014951 | 5.585697 | 0.154569 | 0.124066 | 0.312311 | 0 | 0 | 6 | 24 | 1 | 1 | 0 | 0.222142 | -5.635553 |
XRHNKYSIZYTHSB-UHFFFAOYSA-N | XRHNKYSIZYTHSB | Nc1nnc(SCC(=O)NC2CCCCC2)n1-c1ccccc1 | geom_drugs | true | batch1 | -5.685351 | 0.241336 | 0.442762 | 1.77933 | 3.425689 | 1.074753 | 1 | 0.771698 | 0.652174 | 1 | 1.942536 | 0 | 0 | 1.074224 | 0.832346 | 0 | 1 | 0 | 0 | 4 | 15 | 6 | 2 | 0.4305 | 0.367753 | -5.685351 |
XRMWCHDMEANEFD-UHFFFAOYSA-N | XRMWCHDMEANEFD | COc1ccc(NC(=O)c2ccc(N3CCOCC3)nc2)cc1 | geom_drugs | true | batch1 | -5.604473 | 0.243794 | 3.100841 | 4.072908 | 1.715464 | 1.022394 | 1 | 0.997052 | 0.652174 | 1 | 2.094417 | 0 | 0 | 4.584925 | 0.302351 | 0 | 0.748081 | 0 | 0 | 4 | 19 | 5 | 3 | 0.05125 | 0.220634 | -5.604473 |
XROAXEAPISYVNJ-VCHYOVAHSA-N | XROAXEAPISYVNJ | Cc1ccccc1NCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1 | geom_drugs | true | batch1 | -5.041274 | 0.23276 | 1.851628 | 2.877715 | 2.102752 | 1.006222 | 0.950598 | 0.719811 | 0.478261 | 1 | 1.920324 | 0 | 0 | 3.205351 | 0.503769 | 0 | 0.557212 | 0 | 0 | 5 | 13 | 3 | 1 | 0.261643 | 0.178315 | -5.041274 |
XRTRVAKJWCIIMD-UHFFFAOYSA-N | XRTRVAKJWCIIMD | CNC(C(=O)c1ccccc1)C(OC)c1cccc([N+](=O)[O-])c1 | geom_drugs | true | batch1 | -5.044449 | 0.246713 | 4.301163 | 4.835172 | 1.764982 | 1.035269 | 0.974977 | 0.745755 | 0.521739 | 0 | 2.168868 | 0 | 0 | 2.611673 | 0 | 0 | 0.367876 | 0 | 0 | 6 | 14 | 4 | 1 | 0.238556 | 0.123628 | -5.044449 |
XRYLGRGAWQSVQW-UHFFFAOYSA-N | XRYLGRGAWQSVQW | CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1 | geom_drugs | true | batch1 | -5.138713 | 0.245005 | 4.079254 | 4.257392 | 0.984876 | 1.111713 | 1 | 0.893278 | 0.521739 | 1 | 1.930032 | 0 | 0.009801 | 5.774099 | 0.196659 | 0.10273 | 0.644555 | 0 | 0 | 4 | 16 | 1 | 1 | 0 | 0.243767 | -5.138713 |
XRZIVJGHPNKFGE-UHFFFAOYSA-N | XRZIVJGHPNKFGE | CC1Cn2c(nc3sc4c(c3c2=O)CC(C)(C)OC4)N1CCO | geom_drugs | true | batch1 | -4.703021 | 0.252184 | 4.260158 | 5.051171 | 1.84946 | 1.050867 | 1 | 0.92329 | 0.608696 | 0 | 2.301509 | 0 | 0 | 4.579372 | 0.350155 | 0 | 0.550799 | 0 | 0 | 7 | 19 | 5 | 2 | 0.105417 | 0.122793 | -4.703021 |
XSAWVFYGILEKGR-UHFFFAOYSA-N | XSAWVFYGILEKGR | CN1CCN(C(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)CC1 | geom_drugs | true | batch1 | -6.292494 | 0.261668 | 1.747743 | 0.714982 | 2.399885 | 1.079627 | 1 | 1 | 0.652174 | 1 | 2.090815 | 0 | 0.045473 | 5.310019 | 0.197123 | 0.138403 | 0.253623 | 1 | 0.503203 | 14 | 27 | 4 | 3 | 0.24675 | 0.10292 | -6.292494 |
XSISUOFEWZODMR-UHFFFAOYSA-N | XSISUOFEWZODMR | Cc1nc(/C(N)=N/OC(=O)c2ccccc2Cl)c(C(F)(F)F)o1 | geom_drugs | true | batch1 | -5.935163 | 0.278037 | 2.250382 | 3.141464 | 1.932426 | 0.935914 | 1 | 0.976769 | 0.73913 | 0 | 2.235792 | 0 | 0.026096 | 3.703051 | 0.442008 | 0.027801 | 1 | 0 | 0 | 4 | 15 | 5 | 3 | 0.426528 | 0.408784 | -5.935163 |
XSJNLTMLNRRDMX-UHFFFAOYSA-N | XSJNLTMLNRRDMX | O=C(O)c1cnn2c1NC(c1ccc(F)cc1)CC2C(F)(F)F | geom_drugs | true | batch1 | -5.251399 | 0.23492 | 4.429357 | 4.626909 | 0.975118 | 0.909075 | 0.883865 | 0.822369 | 0.434783 | 1 | 2.080093 | 0 | 0.000033 | 7.669214 | 0 | 0.00987 | 0.69969 | 0 | 0 | 5 | 16 | 1 | 2 | 0.023833 | 0.160297 | -5.251399 |
XSPPTHHGMCKAKH-UHFFFAOYSA-N | XSPPTHHGMCKAKH | NS(=O)(=O)c1ccc(CNC(=S)Nc2ccc(Cl)c(Cl)c2)cc1 | geom_drugs | true | batch1 | -7.031437 | 0.231206 | 1.275583 | 2.85109 | 2.526158 | 1.07957 | 1 | 0.992984 | 0.695652 | 2 | 1.960513 | 0 | 0 | 4.011683 | 0.613118 | 0 | 0.068152 | 0 | 0 | 5 | 18 | 3 | 2 | 0.2422 | 0.177992 | -7.031437 |
XSPYNNJNFPDODT-UHFFFAOYSA-N | XSPYNNJNFPDODT | COc1ccccc1OC(C)C(=O)NNC(=S)NC1CCCC1 | geom_drugs | true | batch1 | -5.716683 | 0.240598 | 3.130841 | 4.160414 | 3.366688 | 1.111455 | 1 | 1 | 0.608696 | 1 | 1.999302 | 0 | 0 | 4.173892 | 0 | 0 | 0.282081 | 0 | 0 | 11 | 21 | 4 | 2 | 0.129111 | 0.228584 | -5.716683 |
XSSWBZATTHQFFN-UHFFFAOYSA-N | XSSWBZATTHQFFN | COC(=O)Nc1ncc(CN2CCC(c3ccccc3)CC2)s1 | geom_drugs | true | batch1 | -4.97135 | 0.26835 | 3.06642 | 3.189006 | 3.252852 | 1.077161 | 1 | 1 | 0.565217 | 0 | 2.325423 | 0 | 0.037956 | 4.935974 | 0.317356 | 0.080627 | 0.728833 | 1 | 0.540429 | 9 | 26 | 1 | 1 | 0 | 0.111825 | -4.97135 |
XSZJITMMTROREU-UHFFFAOYSA-N | XSZJITMMTROREU | COC(=O)c1ccc(C(=S)NCC2(N(C)C)CCCCC2)cc1 | geom_drugs | true | batch1 | -5.065969 | 0.253313 | 3.718391 | 3.189143 | 0.620395 | 1.15547 | 1 | 0.819517 | 0.521739 | 2 | 1.828134 | 0 | 0.051338 | 2.019372 | 0.841093 | 0.072741 | 1 | 1 | 0.269542 | 11 | 14 | 3 | 3 | 0 | 0.15302 | -5.065969 |
XTCQIOFWDZQKSS-UHFFFAOYSA-O | XTCQIOFWDZQKSS | CCOc1ccc(C[NH+]2CCN(C(=O)c3ccco3)CC2)cc1 | geom_drugs | true | batch1 | -5.458182 | 0.278367 | 2.843717 | 3.783498 | 2.277976 | 1.075412 | 1 | 1 | 0.565217 | 0 | 2.334884 | 0 | 0.06011 | 4.010163 | 0 | 0.141657 | 1 | 0 | 0 | 7 | 25 | 2 | 1 | 0 | 0.131636 | -5.458182 |
XTCVQJOASZBBSX-UHFFFAOYSA-N | XTCVQJOASZBBSX | Cc1ccc(C(C(=O)NC2CCCCC2)N2CCOCC2)cc1 | geom_drugs | true | batch1 | -5.070595 | 0.250353 | 4.279492 | 4.325347 | 0.841616 | 1.134165 | 1 | 0.92329 | 0.478261 | 0 | 2.128675 | 0 | 0 | 4.626477 | 0.411392 | 0 | 0.809297 | 0 | 0 | 6 | 19 | 2 | 1 | 0 | 0.237886 | -5.070595 |
XTFHJUUQKYJPIE-UHFFFAOYSA-N | XTFHJUUQKYJPIE | O=C(NCCN1CCOCC1)c1cc(-c2ccc(Cl)cc2)on1 | geom_drugs | true | batch1 | -4.379744 | 0.273898 | 0.822722 | 1.992806 | 3.249847 | 1.049004 | 1 | 0.871403 | 0.608696 | 0 | 2.289631 | 0 | 0.048069 | 4.489522 | 0.224895 | 0.145693 | 1 | 0 | 0 | 6 | 17 | 5 | 3 | 0.105556 | 0.121836 | -4.379744 |
XTFSERJDNQFZMT-UHFFFAOYSA-N | XTFSERJDNQFZMT | O=C(CCc1ccccc1)Nc1ccc(N2CCOCC2)cc1 | geom_drugs | true | batch1 | -5.453103 | 0.24154 | 1.14929 | 2.726152 | 2.887567 | 1.067957 | 1 | 0.871403 | 0.521739 | 1 | 1.954024 | 0 | 0 | 4.456309 | 0.231787 | 0 | 0.436524 | 0 | 0 | 3 | 17 | 3 | 2 | 0 | 0.178229 | -5.453103 |
XTKVLZHQXCNBSP-UHFFFAOYSA-N | XTKVLZHQXCNBSP | CCOc1cc(Cl)c(CNCCCN2CCOCC2)cc1OC | geom_drugs | true | batch1 | -5.076104 | 0.280669 | 0.769781 | 2.301574 | 2.866714 | 1.16238 | 1 | 1 | 0.608696 | 0 | 2.131288 | 0 | 0.067759 | 3.089496 | 0 | 0.135933 | 0.467574 | 0 | 0 | 3 | 21 | 3 | 5 | 0 | 0.110853 | -5.076104 |
XTOKLWGMMJVQST-UHFFFAOYSA-O | XTOKLWGMMJVQST | Cc1ccc(C(C)C)c(OCC(O)C[NH+]2CC(C)OC(C)C2)c1 | geom_drugs | true | batch1 | -5.461704 | 0.227762 | 1.951818 | 2.986643 | 2.163238 | 1.189849 | 1 | 1 | 0.73913 | 3 | 1.699562 | 0 | 0.017054 | 5.514973 | 0.23053 | 0.130227 | 0.499095 | 0 | 0 | 13 | 30 | 3 | 4 | 0 | 0.455006 | -5.461704 |
XTPKZEZBLOOYBR-UHFFFAOYSA-N | XTPKZEZBLOOYBR | COCCCNC(=S)N1CCN(c2nc3ccccc3s2)CC1 | geom_drugs | true | batch1 | -5.805963 | 0.240501 | 2.207086 | 0.888378 | 2.314039 | 1.11914 | 1 | 1 | 0.652174 | 1 | 1.79984 | 0 | 0 | 1.781775 | 0 | 0 | 0.68485 | 1 | 0.953464 | 17 | 21 | 3 | 4 | 0 | 0.21079 | -5.805963 |
XTWKEHUBTLKLER-UHFFFAOYSA-N | XTWKEHUBTLKLER | CCN=C(NCC)SC1CC(=O)N(c2ccc(OC)cc2)C1=O | geom_drugs | true | batch1 | -6.218722 | 0.272372 | 0.796679 | 2.282495 | 2.921201 | 1.087512 | 1 | 0.992984 | 0.695652 | 0 | 2.276942 | 0 | 0.047456 | 4.895938 | 0.453819 | 0.097403 | 0.411489 | 0 | 0 | 8 | 18 | 4 | 1 | 0.122222 | 0.5536 | -6.218722 |
XTXQAZVVMQPQRJ-MDZDMXLPSA-N | XTXQAZVVMQPQRJ | Cc1ccc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)o1 | geom_drugs | true | batch1 | -5.253663 | 0.307539 | 1.499377 | 2.815531 | 2.901247 | 1.07309 | 1 | 1 | 0.652174 | 0 | 2.265493 | 0 | 0.12479 | 3.908334 | 0.535049 | 0.141468 | 1 | 0 | 0 | 9 | 23 | 4 | 3 | 0 | 0.181606 | -5.253663 |
XTXZDDAFYYHNQU-UHFFFAOYSA-N | XTXZDDAFYYHNQU | COc1ccccc1CCN=C(N)NS(=O)(=O)c1ccccc1 | geom_drugs | true | batch1 | -5.494393 | 0.241867 | 2.978799 | 3.85844 | 1.800609 | 1.058609 | 1 | 1 | 0.565217 | 1 | 1.911333 | 0 | 0 | 5.75093 | 0.452367 | 0 | 0.700697 | 0 | 0 | 5 | 21 | 3 | 3 | 0.2815 | 0.194557 | -5.494393 |
XUBIQCZEADDOOG-UHFFFAOYSA-N | XUBIQCZEADDOOG | COc1ccc(Br)cc1CN(C)CC(=O)Nc1ccccc1Cl | geom_drugs | true | batch1 | -4.98632 | 0.240583 | 1.267058 | 1.56647 | 3.415453 | 1.112545 | 1 | 1 | 0.652174 | 1 | 1.872242 | 0 | 0 | 2.044907 | 0.66352 | 0 | 0.776037 | 0 | 0 | 7 | 24 | 4 | 2 | 0 | 0.142537 | -4.98632 |
XUCAZKLXOQOJNI-UHFFFAOYSA-N | XUCAZKLXOQOJNI | CCOC(=O)NC(Nc1nnc(C)s1)(C(=O)OCC)C(F)(F)F | geom_drugs | true | batch1 | -4.102065 | 0.223537 | 4.188088 | 4.722173 | 1.248124 | 1.002695 | 0.887977 | 0.446639 | 0.478261 | 1 | 1.833275 | 0 | 0.013551 | 5.017982 | 0.376377 | 0.03096 | 0.216068 | 0 | 0 | 5 | 8 | 5 | 1 | 0.442083 | 0.198352 | -4.102065 |
XULKATVQDVQTJO-UHFFFAOYSA-N | XULKATVQDVQTJO | COc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)c(C)c1 | geom_drugs | true | batch1 | -5.343236 | 0.254825 | 2.482428 | 3.1109 | 1.75112 | 1.013735 | 1 | 1 | 0.695652 | 0 | 2.14761 | 0 | 0.000819 | 6.46773 | 0.533444 | 0.011816 | 0.869771 | 0 | 0 | 4 | 21 | 3 | 3 | 0 | 0.160475 | -5.343236 |
XUSFWJBFOMTDRA-UHFFFAOYSA-N | XUSFWJBFOMTDRA | Nc1nc(N)c2sc3nc(C(F)(F)F)cc(C(F)(F)F)c3c2n1 | geom_drugs | true | batch1 | -4.09049 | 0.220329 | 5.575341 | 5.379025 | 0.349708 | 0.856803 | 0.682022 | 0.620526 | 0.434783 | 0 | 2.380851 | 0 | 0.008069 | 4.349771 | 0.358364 | 0.011229 | 0.702229 | 0 | 0 | 0 | 10 | 1 | 0 | 0.102367 | 0.132996 | -4.09049 |
XUZRTPJHZJENOI-UHFFFAOYSA-N | XUZRTPJHZJENOI | OCCC1CN(CC#Cc2ccccc2)CCN1C1CCCC1 | geom_drugs | true | batch1 | -6.468174 | 0.279868 | 3.456628 | 3.930115 | 1.254031 | 1.146208 | 1 | 1 | 0.565217 | 1 | 1.901358 | 0 | 0.088008 | 4.565519 | 0.559213 | 0.140273 | 1 | 0 | 0 | 7 | 23 | 1 | 1 | 0 | 0.235321 | -6.468174 |
XVECWTWSMNSSSQ-FMIVXFBMSA-N | XVECWTWSMNSSSQ | COc1ccc(/C=C/C(=O)NCCCN2CCCCCC2)cc1 | geom_drugs | true | batch1 | -5.47953 | 0.232051 | 3.457652 | 4.046113 | 1.977663 | 1.147613 | 1 | 0.971109 | 0.478261 | 2 | 1.90123 | 0 | 0.003991 | 6.471463 | 0.233732 | 0.115898 | 1 | 0 | 0 | 4 | 19 | 1 | 3 | 0 | 0.189078 | -5.47953 |
XVIZHOKTCZRQSB-UHFFFAOYSA-N | XVIZHOKTCZRQSB | CN1CCN(C(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)CC1 | geom_drugs | true | batch1 | -3.994829 | 0.280455 | 4.227534 | 4.221836 | 0.692082 | 1.199857 | 1 | 1 | 0.521739 | 0 | 2.174639 | 0 | 0.067529 | 2.867307 | 0.000768 | 0.138848 | 0.442643 | 0 | 0 | 7 | 22 | 3 | 1 | 0 | 0.163621 | -3.994829 |
XVKZQYMBOMQCBP-UHFFFAOYSA-N | XVKZQYMBOMQCBP | CCOC(=O)C1(Cc2cccc(F)c2)CCN(CC2CC2)CC1 | geom_drugs | true | batch1 | -5.311582 | 0.246326 | 3.65257 | 4.548773 | 2.004117 | 1.118538 | 1 | 1 | 0.521739 | 1 | 2.030916 | 0 | 0.012929 | 5.241603 | 0.208658 | 0.073305 | 0.533898 | 0 | 0 | 6 | 21 | 0 | 1 | 0 | 0.147862 | -5.311582 |
XVNMFSOURSZTDG-WRBCWBSPSA-N | XVNMFSOURSZTDG | CC1=CC2=NC(=O)/C(=C\c3cn(C)c4ccccc34)C(=N)N2O1 | geom_drugs | true | batch1 | -6.829666 | 0.261545 | 1.817891 | 1.002031 | 2.253261 | 0.958251 | 1 | 1 | 0.73913 | 0 | 2.228608 | 0 | 0 | 1.419805 | 0.63475 | 0 | 0.880003 | 1 | 0.348689 | 7 | 16 | 5 | 2 | 0.148333 | 0.146251 | -6.829666 |
XVSSSZTXPJZHMA-UHFFFAOYSA-N | XVSSSZTXPJZHMA | COc1ccc(N2C(=O)C3CCCN3C2c2ccc(C)o2)cc1 | geom_drugs | true | batch1 | -4.196017 | 0.264213 | 4.725227 | 5.204399 | 1.180032 | 1.027957 | 0.803075 | 0.598231 | 0.391304 | 0 | 2.107163 | 0 | 0.133397 | 3.73489 | 0.545139 | 0.143288 | 1 | 0 | 0 | 2 | 12 | 3 | 1 | 0 | 0.137747 | -4.196017 |
XVXWWBFSBXFBOS-UHFFFAOYSA-O | XVXWWBFSBXFBOS | CCOc1c(Cl)cc(C[NH2+]CC(O)c2ccccc2)cc1OC | geom_drugs | true | batch1 | -5.887018 | 0.287562 | 4.040176 | 4.77285 | 3.23383 | 1.118853 | 1 | 0.897347 | 0.478261 | 2 | 2.063318 | 0 | 0.126794 | 3.236862 | 0.67878 | 0.126837 | 1 | 1 | 0.724355 | 7 | 17 | 2 | 2 | 0 | 0.15445 | -5.887018 |
XWKUFYWLQQGQNS-UHFFFAOYSA-N | XWKUFYWLQQGQNS | Cc1ncc(CN2CCN(Cc3ccccc3)C(CCO)C2)s1 | geom_drugs | true | batch1 | -5.889737 | 0.245092 | 3.533626 | 4.387027 | 2.136318 | 1.13534 | 1 | 1 | 0.565217 | 1 | 1.781135 | 0 | 0.010552 | 5.904371 | 0.153328 | 0.131356 | 0.419556 | 0 | 0 | 9 | 22 | 3 | 2 | 0 | 0.15211 | -5.889737 |
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