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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UWLZKFVZABBKHL-UHFFFAOYSA-N | UWLZKFVZABBKHL | CCC1C(=O)C(CC)C(c2ccccc2)NC1c1ccccc1 | geom_drugs | true | batch1 | -5.750121 | 0.255211 | 3.852546 | 4.539393 | 2.02027 | 1.114323 | 1 | 1 | 0.521739 | 1 | 2.077519 | 0 | 0.032558 | 4.702177 | 0 | 0.11447 | 0.500262 | 0 | 0 | 6 | 23 | 1 | 1 | 0 | 0.112626 | -5.750121 |
UWMDMCQMWLCEGN-UHFFFAOYSA-N | UWMDMCQMWLCEGN | O=[N+]([O-])c1ccc(Cl)c2c1C1C=CCC1C(c1ccccn1)N2 | geom_drugs | true | batch1 | -4.760346 | 0.2468 | 4.91558 | 5.400764 | 1.631238 | 0.990079 | 1 | 0.945165 | 0.521739 | 1 | 1.750269 | 0 | 0 | 7.802546 | 0.25826 | 0 | 0.401905 | 0 | 0 | 3 | 18 | 2 | 1 | 0.053733 | 0.10463 | -4.760346 |
UWOZBRLATZMKRX-UHFFFAOYSA-N | UWOZBRLATZMKRX | CCOc1ccc(C(=O)NCCN2CCCCC2)c(OCC)c1 | geom_drugs | true | batch1 | -5.968037 | 0.2653 | 0.537404 | 1.805147 | 3.060553 | 1.139183 | 1 | 1 | 0.782609 | 0 | 2.254832 | 0 | 0.033305 | 4.697551 | 0 | 0.11669 | 0.85136 | 0 | 0 | 5 | 28 | 5 | 3 | 0 | 0.339084 | -5.968037 |
UWPCLYFCWDLOBG-UHFFFAOYSA-O | UWPCLYFCWDLOBG | CN(C)Cc1cc(C[NH+](C)C)c(O)c(CCc2ccccc2)n1 | geom_drugs | true | batch1 | -5.979842 | 0.258147 | 3.005635 | 3.90416 | 2.037718 | 1.148789 | 1 | 1 | 0.565217 | 3 | 1.757615 | 0 | 0.08422 | 4.588449 | 0.413117 | 0.13637 | 1 | 0 | 0 | 2 | 20 | 2 | 3 | 0 | 0.085194 | -5.979842 |
UWSROHYIPNUHKL-UHFFFAOYSA-N | UWSROHYIPNUHKL | CCOC(=O)N1CCN(C(=S)NC(=O)c2ccc(F)cc2)CC1 | geom_drugs | true | batch1 | -5.444958 | 0.26244 | 4.155018 | 4.763168 | 3.016423 | 1.045276 | 1 | 0.927359 | 0.521739 | 0 | 2.208895 | 0 | 0.022221 | 3.042617 | 0 | 0.044718 | 0.454543 | 0 | 0 | 5 | 21 | 4 | 2 | 0.020889 | 0.193162 | -5.444958 |
UXDNNWNFTFVARX-UHFFFAOYSA-N | UXDNNWNFTFVARX | CCCCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCCCC1 | geom_drugs | true | batch1 | -4.279746 | 0.240201 | 3.968407 | 5.153202 | 2.500238 | 1.157362 | 1 | 0.702005 | 0.434783 | 1 | 1.98298 | 0 | 0 | 2.320914 | 0 | 0 | 0.669878 | 0 | 0 | 7 | 16 | 3 | 1 | 0 | 0.163379 | -4.279746 |
UXEHSJUTAGYFIT-RQZCQDPDSA-N | UXEHSJUTAGYFIT | Cc1ccc(NC(=S)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1 | geom_drugs | true | batch1 | -5.199181 | 0.243143 | 4.719156 | 6.079522 | 2.453102 | 1.032315 | 1 | 0.771698 | 0.478261 | 1 | 2.010341 | 0 | 0 | 10.248429 | 0 | 0 | 0.291311 | 0 | 0 | 7 | 15 | 2 | 1 | 0.108667 | 0.364627 | -5.199181 |
UXGNMHXVMDQNAI-UHFFFAOYSA-N | UXGNMHXVMDQNAI | CS(=O)(=O)NCCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] | geom_drugs | true | batch1 | -4.690054 | 0.254605 | 4.114649 | 4.666687 | 1.184194 | 1.013391 | 1 | 0.827654 | 0.521739 | 0 | 2.214561 | 0 | 0.000267 | 7.004137 | 0.553016 | 0.009965 | 0.761698 | 0 | 0 | 7 | 19 | 4 | 0 | 0.393714 | 0.19513 | -4.690054 |
UXNAUVLONWWUOP-UHFFFAOYSA-N | UXNAUVLONWWUOP | Cc1cc(OC(F)F)ccc1NC(=S)NCCc1ccccc1 | geom_drugs | true | batch1 | -5.333034 | 0.253811 | 1.078811 | 1.983382 | 3.42229 | 1.054939 | 1 | 0.945165 | 0.608696 | 0 | 2.107052 | 0 | 0.003999 | 4.49517 | 0.713315 | 0.006083 | 0.281477 | 0 | 0 | 7 | 18 | 3 | 3 | 0 | 0.201117 | -5.333034 |
UXOAOUITLQTDJV-UHFFFAOYSA-N | UXOAOUITLQTDJV | CC(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2)CC1 | geom_drugs | true | batch1 | -5.693271 | 0.243715 | 0.818861 | 1.318736 | 3.148751 | 1.023513 | 1 | 1 | 0.652174 | 1 | 2.051416 | 0 | 0 | 5.012412 | 0.18577 | 0 | 0.427794 | 0 | 0 | 7 | 21 | 4 | 3 | 0.064333 | 0.135189 | -5.693271 |
UXPRYNIABLNBBJ-UHFFFAOYSA-O | UXPRYNIABLNBBJ | CCC(C)(C)n1nnnc1C(c1ccc(C)cc1)[NH+]1CCCC1 | geom_drugs | true | batch1 | -4.482976 | 0.255043 | 4.382368 | 5.068226 | 1.690032 | 1.14053 | 1 | 0.92329 | 0.478261 | 0 | 2.269123 | 0 | 0.010534 | 6.083932 | 0.308961 | 0.084255 | 0.263078 | 0 | 0 | 5 | 19 | 2 | 1 | 0 | 0.186992 | -4.482976 |
UXWQZMXCEWGJOC-UHFFFAOYSA-O | UXWQZMXCEWGJOC | COC(=O)c1ccc(NC(=O)CN2CC[NH+](CCO)CC2)cc1 | geom_drugs | true | batch1 | -5.343222 | 0.257206 | 0.90718 | 2.326935 | 3.29996 | 1.088631 | 1 | 1 | 0.695652 | 1 | 1.868027 | 0 | 0.036031 | 2.91363 | 0 | 0.073554 | 1 | 0 | 0 | 7 | 23 | 4 | 3 | 0.222 | 0.114267 | -5.343222 |
UYEGKMONOQEVAB-UHFFFAOYSA-N | UYEGKMONOQEVAB | O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cccnc1Cl | geom_drugs | true | batch1 | -5.004511 | 0.236262 | 3.926789 | 4.571067 | 1.606926 | 1.038996 | 0.974004 | 0.707665 | 0.521739 | 1 | 2.079334 | 0 | 0 | 3.881641 | 0.280765 | 0 | 0.583123 | 0 | 0 | 4 | 12 | 4 | 2 | 0 | 0.197335 | -5.004511 |
UYHHBIMZDYSKCQ-UHFFFAOYSA-N | UYHHBIMZDYSKCQ | CCOC(=O)C1CCCN(Cc2cc(OC)c(O)c(OC)c2)C1 | geom_drugs | true | batch1 | -4.89355 | 0.266786 | 3.673413 | 3.523064 | 1.284615 | 1.100158 | 1 | 1 | 0.565217 | 0 | 2.113156 | 0 | 0.035589 | 2.720224 | 0 | 0.075394 | 0.329071 | 0 | 0 | 4 | 24 | 3 | 4 | 0.068583 | 0.139415 | -4.89355 |
UYKRTPLYKHJURI-UHFFFAOYSA-N | UYKRTPLYKHJURI | CCOC(=O)C1CCN(CCC(=O)Nc2ccc(C)cc2)CC1 | geom_drugs | true | batch1 | -4.782549 | 0.266092 | 3.007488 | 3.478366 | 1.276149 | 1.119828 | 1 | 1 | 0.652174 | 0 | 2.178376 | 0 | 0.034664 | 4.856929 | 0.526047 | 0.068858 | 1 | 0 | 0 | 3 | 21 | 3 | 2 | 0 | 0.148234 | -4.782549 |
UYOXQOZHONDJCB-UHFFFAOYSA-N | UYOXQOZHONDJCB | CCN1C(=O)CC(N2CCC(Nc3ccc(F)cc3)CC2)C1=O | geom_drugs | true | batch1 | -5.743967 | 0.25207 | 3.33209 | 3.306893 | 1.14623 | 1.053534 | 1 | 1 | 0.695652 | 0 | 2.352619 | 0 | 0 | 2.302864 | 0 | 0 | 0.495465 | 0 | 0 | 6 | 26 | 5 | 1 | 0 | 0.091196 | -5.743967 |
UYSKKNOGQZKYFX-UHFFFAOYSA-N | UYSKKNOGQZKYFX | CN1CCN(S(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)CC1 | geom_drugs | true | batch1 | -5.226209 | 0.265161 | 2.179229 | 1.170552 | 1.953689 | 1.126853 | 1 | 1 | 0.73913 | 0 | 2.293966 | 0 | 0.032761 | 4.913959 | 0.220372 | 0.136563 | 0.416993 | 0 | 0 | 7 | 22 | 5 | 2 | 0.135 | 0.105596 | -5.226209 |
UYUXLIFUKLMGBU-UHFFFAOYSA-N | UYUXLIFUKLMGBU | O=C(c1ccco1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 | geom_drugs | true | batch1 | -7.192351 | 0.268818 | 3.343201 | 3.859593 | 1.457015 | 1.076416 | 1 | 1 | 0.608696 | 0 | 2.246397 | 0 | 0.038952 | 4.423271 | 0 | 0.113247 | 0.299028 | 0 | 0 | 8 | 32 | 1 | 0 | 0 | 0.145173 | -7.192351 |
UZEZYEBAYSSXGE-UHFFFAOYSA-N | UZEZYEBAYSSXGE | CCOC(=O)C1(Cc2cccc(OC)c2)CCN(CCO)CC1 | geom_drugs | true | batch1 | -6.210121 | 0.246502 | 3.202587 | 4.181315 | 2.105057 | 1.132014 | 1 | 1 | 0.565217 | 2 | 1.659361 | 0 | 0.035847 | 4.911447 | 0.322709 | 0.074554 | 0.603275 | 0 | 0 | 7 | 23 | 1 | 3 | 0 | 0.135504 | -6.210121 |
UZGUNDTXQXDRMA-UHFFFAOYSA-N | UZGUNDTXQXDRMA | COc1cc(NC(=O)CCN2CC(C)OC(C)C2)cc(OC)c1 | geom_drugs | true | batch1 | -4.138376 | 0.26793 | 0.783848 | 1.448394 | 2.871984 | 1.113204 | 1 | 0.997052 | 0.565217 | 0 | 2.214082 | 0 | 0.038569 | 4.554884 | 0 | 0.122062 | 0.613546 | 0 | 0 | 1 | 20 | 3 | 3 | 0.00025 | 0.198175 | -4.138376 |
UZHDQHDKASDUFZ-UHFFFAOYSA-N | UZHDQHDKASDUFZ | COc1ccc(C2N3CC4(C)CN2CC(C)(C3)C4=O)cc1OC | geom_drugs | true | batch1 | -6.032557 | 0.315878 | 2.352138 | 3.607354 | 2.235145 | 1.063111 | 1 | 1 | 0.73913 | 0 | 2.132211 | 0 | 0.142611 | 3.80701 | 0.497725 | 0.156371 | 1 | 0 | 0 | 7 | 25 | 4 | 3 | 0 | 0.2662 | -6.032557 |
UZMUDPKMXJNPEM-UHFFFAOYSA-N | UZMUDPKMXJNPEM | CCN1CCCC1CNc1ncnc2c1[nH]c1ccc(Cl)cc12 | geom_drugs | true | batch1 | -5.88357 | 0.280473 | 3.406996 | 2.078535 | 1.637173 | 1.054136 | 1 | 0.903007 | 0.608696 | 2 | 1.861037 | 0 | 0.107619 | 4.285864 | 0.960621 | 0.144513 | 1 | 1 | 0.941811 | 9 | 13 | 3 | 3 | 0 | 0.170222 | -5.88357 |
VAAIPMVETHHDLC-UHFFFAOYSA-N | VAAIPMVETHHDLC | Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(Br)c(C)n1 | geom_drugs | true | batch1 | -3.830909 | 0.25105 | 0.130985 | 1.690139 | 3.369105 | 1.086022 | 1 | 0.76763 | 0.652174 | 0 | 2.27046 | 0 | 0 | 1.048379 | 0.806313 | 0 | 1 | 0 | 0 | 5 | 13 | 5 | 3 | 0.054167 | 0.116783 | -3.830909 |
VAEYKRLNDAXEIH-FYJGNVAPSA-N | VAEYKRLNDAXEIH | Clc1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc1 | geom_drugs | true | batch1 | -5.087677 | 0.308185 | 1.452209 | 0.809212 | 2.242405 | 1.104057 | 1 | 1 | 0.652174 | 0 | 2.218572 | 0 | 0.12773 | 2.546482 | 0.821932 | 0.142123 | 1 | 0 | 0 | 5 | 24 | 3 | 1 | 0 | 0.141269 | -5.087677 |
VAILMVMBKFXHKF-UHFFFAOYSA-N | VAILMVMBKFXHKF | CC(C)CCN1CCN(CC#Cc2ccccc2)CC1CCO | geom_drugs | true | batch1 | -5.782039 | 0.286394 | 1.674543 | 2.984951 | 3.002282 | 1.185061 | 1 | 1 | 0.695652 | 1 | 1.623093 | 0 | 0.102876 | 3.889594 | 0.578824 | 0.115863 | 1 | 0 | 0 | 7 | 25 | 2 | 1 | 0 | 0.178871 | -5.782039 |
VAJBWFNCXKTBTP-UHFFFAOYSA-N | VAJBWFNCXKTBTP | CN(CC(=O)Nc1cccc(C(F)(F)F)c1)Cc1ccccc1 | geom_drugs | true | batch1 | -5.355011 | 0.205325 | 4.916105 | 4.062327 | -0.464905 | 1.0121 | 0.833614 | 0.746175 | 0.478261 | 1 | 1.986804 | 0 | 0.005175 | 1.503195 | 0.53039 | 0.01063 | 0.815066 | 0 | 0 | 3 | 13 | 1 | 1 | 0 | 0.231744 | -5.355011 |
VAJFORONYPCTOO-UHFFFAOYSA-N | VAJFORONYPCTOO | O=C(CN1CCCc2ccccc21)NC(=O)NC1CCCCC1 | geom_drugs | true | batch1 | -4.34219 | 0.247464 | 2.434486 | 3.462632 | 1.959363 | 1.089204 | 1 | 1 | 0.652174 | 1 | 2.095849 | 0 | 0.014407 | 1.955814 | 0.274498 | 0.042431 | 0.718458 | 0 | 0 | 10 | 24 | 4 | 1 | 0.0192 | 0.143802 | -4.34219 |
VAKBHISWSLOVQV-UHFFFAOYSA-N | VAKBHISWSLOVQV | Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1 | geom_drugs | true | batch1 | -5.270162 | 0.231763 | 4.560312 | 5.486354 | 3.044932 | 1.006452 | 0.946697 | 0.771698 | 0.434783 | 1 | 2.023144 | 0 | 0 | 7.880003 | 0.009558 | 0 | 0.493218 | 0 | 0 | 3 | 15 | 1 | 1 | 0.032278 | 0.155035 | -5.270162 |
VAKOFFLOHDFPIA-UHFFFAOYSA-O | VAKOFFLOHDFPIA | COc1ccc(N2CC[NH+](C(C)C(=O)N3CCCC3)CC2)cc1 | geom_drugs | true | batch1 | -6.28722 | 0.269666 | 2.290678 | 3.124446 | 2.008612 | 1.12909 | 1 | 1 | 0.565217 | 0 | 2.166876 | 0 | 0.042818 | 3.674137 | 0.571358 | 0.045294 | 1 | 0 | 0 | 11 | 22 | 3 | 4 | 0 | 0.226203 | -6.28722 |
VARKGHPLNMDBCS-UHFFFAOYSA-N | VARKGHPLNMDBCS | Cc1ccc(NC2CCCN(C(=O)c3ccccn3)C2)cc1C | geom_drugs | true | batch1 | -5.948946 | 0.251176 | 2.608051 | 1.703037 | 1.728026 | 1.080774 | 1 | 1 | 0.73913 | 0 | 2.393198 | 0 | 0 | 2.217827 | 0 | 0 | 0.266996 | 0 | 0 | 8 | 27 | 4 | 2 | 0 | 0.206424 | -5.948946 |
VARZPBKOGQGOQO-UHFFFAOYSA-N | VARZPBKOGQGOQO | CCNC(=S)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 | geom_drugs | true | batch1 | -6.09096 | 0.241021 | 0.459313 | 1.366908 | 3.189273 | 1.087312 | 1 | 1 | 0.695652 | 1 | 1.944232 | 0 | 0 | 5.118067 | 0.23673 | 0 | 0.677852 | 0 | 0 | 4 | 25 | 3 | 4 | 0 | 0.169778 | -6.09096 |
VATKWQLDDXGOOP-UHFFFAOYSA-N | VATKWQLDDXGOOP | CCc1ccc(CN2CCC(CO)(CC3CCCCO3)CC2)o1 | geom_drugs | true | batch1 | -5.544233 | 0.249117 | 4.359826 | 4.315334 | 2.474056 | 1.165735 | 1 | 1 | 0.565217 | 2 | 1.64534 | 0 | 0.042119 | 5.309656 | 0.226893 | 0.128146 | 0.534965 | 1 | 0.726161 | 13 | 25 | 2 | 3 | 0 | 0.14258 | -5.544233 |
VBAMLJDJYMFHGL-UHFFFAOYSA-N | VBAMLJDJYMFHGL | Cc1cccc(N2CCN(CC(=O)Nc3nccs3)CC2)c1C | geom_drugs | true | batch1 | -6.332637 | 0.281202 | 2.996012 | 4.384886 | 2.84417 | 1.093104 | 1 | 1 | 0.608696 | 1 | 2.000157 | 0 | 0.089559 | 4.593299 | 0.370053 | 0.145507 | 1 | 0 | 0 | 7 | 28 | 2 | 1 | 0 | 0.159386 | -6.332637 |
VBMDMPFISDBZOO-UHFFFAOYSA-N | VBMDMPFISDBZOO | Cc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2O)cc1 | geom_drugs | true | batch1 | -4.368204 | 0.21683 | 4.799619 | 4.241056 | 1.199024 | 1.012559 | 0.889103 | 0.771698 | 0.434783 | 1 | 1.887619 | 0 | 0 | 7.101615 | 0.414895 | 0 | 0.455819 | 0 | 0 | 7 | 15 | 2 | 3 | 0.169222 | 0.100374 | -4.368204 |
VBNCQXWZJXPJHC-UHFFFAOYSA-N | VBNCQXWZJXPJHC | CCN(CC)c1ccc(CC2C(=O)N(C)C(=O)N(C)C2=O)cc1 | geom_drugs | true | batch1 | -5.110322 | 0.267102 | 2.528893 | 2.353455 | 2.377347 | 1.080057 | 1 | 1 | 0.652174 | 0 | 2.14658 | 0 | 0.035352 | 2.685772 | 0.135713 | 0.075536 | 0.625547 | 0 | 0 | 8 | 26 | 2 | 2 | 0.005167 | 0.158234 | -5.110322 |
VBNGILJPIROIEY-UHFFFAOYSA-N | VBNGILJPIROIEY | O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccccc1F | geom_drugs | true | batch1 | -6.207393 | 0.254185 | 2.15809 | 1.546248 | 1.718225 | 1.017147 | 1 | 1 | 0.695652 | 0 | 2.111823 | 0 | 0 | 3.589316 | 0.704598 | 0 | 0.61043 | 0 | 0 | 2 | 21 | 4 | 2 | 0 | 0.225683 | -6.207393 |
VBTADEDPMGWGJG-UHFFFAOYSA-N | VBTADEDPMGWGJG | OCCC1CN(Cc2ccon2)CCN1CCc1ccccc1 | geom_drugs | true | batch1 | -5.30821 | 0.286951 | 4.070335 | 4.311668 | 1.502548 | 1.101047 | 1 | 1 | 0.521739 | 1 | 1.878322 | 0 | 0.102657 | 3.3569 | 0.518426 | 0.103291 | 1 | 0 | 0 | 6 | 23 | 1 | 2 | 0 | 0.153404 | -5.30821 |
VBZWVHQCAXABMP-UHFFFAOYSA-N | VBZWVHQCAXABMP | CN(CC(=O)Nc1ccc(C#N)cc1)Cc1ccc(Cl)c(Cl)c1 | geom_drugs | true | batch1 | -4.761422 | 0.251488 | 1.594667 | 2.768927 | 2.760349 | 1.06962 | 1 | 1 | 0.652174 | 0 | 2.261907 | 0 | 0 | 2.921994 | 0 | 0 | 0.524561 | 0 | 0 | 4 | 23 | 3 | 1 | 0 | 0.140211 | -4.761422 |
VCAYZSRXODIMPV-UHFFFAOYSA-N | VCAYZSRXODIMPV | C=CCNC(NC(=O)c1ccccc1)(C(=O)OCC)C(F)(F)F | geom_drugs | true | batch1 | -3.71964 | 0.152202 | 5.392254 | 6.350789 | 2.792792 | 1.018064 | 0.667817 | 0.52447 | 0.304348 | 2 | 1.889511 | 0 | 0.002519 | 5.842813 | 0.282146 | 0.028882 | 0.807077 | 0 | 0 | 3 | 11 | 2 | 0 | 0.049533 | 0.206923 | -3.71964 |
VCNJIYWLMVPTHX-UHFFFAOYSA-N | VCNJIYWLMVPTHX | CCOc1cc2c(C#N)c(N3CCOCC3)nc(N)c2c(N)n1 | geom_drugs | true | batch1 | -6.435025 | 0.245307 | 3.19866 | 3.905461 | 1.645767 | 1.004129 | 1 | 1 | 0.652174 | 1 | 1.762497 | 0 | 0 | 6.130027 | 0.328665 | 0 | 0.585799 | 0 | 0 | 5 | 20 | 4 | 3 | 0.527583 | 0.221971 | -6.435025 |
VCXQPXLAECQIKZ-UHFFFAOYSA-N | VCXQPXLAECQIKZ | Nc1nc(C(=O)N2CCOCC2)nn1C(=O)c1ccc(Cl)cc1 | geom_drugs | true | batch1 | -6.165182 | 0.246916 | 3.08372 | 4.023402 | 3.003079 | 0.989104 | 1 | 0.72388 | 0.608696 | 1 | 1.728418 | 0 | 0 | 2.11349 | 0.014556 | 0 | 0.747066 | 0 | 0 | 8 | 15 | 7 | 3 | 0.632042 | 0.132967 | -6.165182 |
VCYRHVNPKLXAON-YBFXNURJSA-N | VCYRHVNPKLXAON | CN(C)c1ccc(/C=N/NC(=O)C(O)c2ccc(Br)cc2)cc1 | geom_drugs | true | batch1 | -5.663781 | 0.241154 | 2.80278 | 4.414128 | 2.37196 | 1.081634 | 1 | 0.971109 | 0.565217 | 1 | 1.867274 | 0 | 0 | 4.716524 | 0.455273 | 0 | 0.74283 | 0 | 0 | 6 | 19 | 3 | 2 | 0.0493 | 0.215063 | -5.663781 |
VCYTYUCPTMZZIG-UHFFFAOYSA-N | VCYTYUCPTMZZIG | COC(=O)C1(C(F)(F)F)N=C(C(F)(F)F)Nc2ccc(Cl)cc21 | geom_drugs | true | batch1 | -4.915799 | 0.188999 | 4.735141 | 3.837423 | 1.10576 | 0.899986 | 0.669456 | 0.60796 | 0.347826 | 1 | 1.851374 | 0 | 0.010139 | 4.991107 | 0.680542 | 0.022611 | 0.548598 | 0 | 0 | 4 | 9 | 1 | 2 | 0 | 0.209943 | -4.915799 |
VCYWCPQVFKSMRU-UHFFFAOYSA-N | VCYWCPQVFKSMRU | CCCCN(CCCC)c1cc(C)nc(-c2ccccc2O)n1 | geom_drugs | true | batch1 | -3.917385 | 0.24652 | 3.875929 | 4.582202 | 1.528145 | 1.134882 | 0.924655 | 0.719811 | 0.478261 | 0 | 2.312435 | 0 | 0.033354 | 4.129693 | 0 | 0.082798 | 0.678926 | 0 | 0 | 7 | 13 | 3 | 1 | 0 | 0.134038 | -3.917385 |
VDBJYKWXUGXBNB-UHFFFAOYSA-N | VDBJYKWXUGXBNB | O=C1CCCN1CCCNc1ncnc2c1[nH]c1ccccc12 | geom_drugs | true | batch1 | -6.423176 | 0.245299 | 2.49378 | 3.586326 | 2.002879 | 1.004215 | 1 | 1 | 0.73913 | 1 | 2.094908 | 0 | 0 | 0.880875 | 0.934059 | 0 | 1 | 0 | 0 | 7 | 24 | 6 | 3 | 0.231833 | 0.161918 | -6.423176 |
VDCWBOWNVMKAMW-UHFFFAOYSA-N | VDCWBOWNVMKAMW | CC(C)(C)C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 | geom_drugs | true | batch1 | -6.211654 | 0.240437 | 0.476501 | 1.650117 | 3.008993 | 1.125018 | 1 | 1 | 0.652174 | 1 | 1.908326 | 0 | 0 | 4.015165 | 0.647197 | 0 | 0.147183 | 0 | 0 | 10 | 22 | 4 | 2 | 0.108 | 0.235815 | -6.211654 |
VDCYCTMMBZNIHJ-UHFFFAOYSA-N | VDCYCTMMBZNIHJ | CC1=C(C(=O)N2CCOCC2)C(c2cccc(C)c2)NC(=S)N1 | geom_drugs | true | batch1 | -5.254955 | 0.25131 | 3.084767 | 4.08788 | 2.201859 | 1.07567 | 1 | 1 | 0.652174 | 0 | 2.105678 | 0 | 0 | 2.811612 | 0 | 0 | 0.657041 | 0 | 0 | 8 | 22 | 5 | 4 | 0 | 0.197549 | -5.254955 |
VDFHCOQNGZGGDU-UHFFFAOYSA-N | VDFHCOQNGZGGDU | O=C(NNC1CC(=O)N(c2ccc(Br)cc2)C1=O)c1ccco1 | geom_drugs | true | batch1 | -7.158577 | 0.252436 | 2.014579 | 2.977435 | 2.54063 | 0.988129 | 1 | 0.919222 | 0.652174 | 1 | 2.075186 | 0 | 0.012007 | 5.504415 | 0.368034 | 0.045288 | 0.744928 | 0 | 0 | 5 | 17 | 5 | 0 | 0.376786 | 0.203957 | -7.158577 |
VDHODBWYTMUNNU-UHFFFAOYSA-N | VDHODBWYTMUNNU | CCCCN(C)C1CCN(C(=S)Nc2ccc(OC)cc2)CC1 | geom_drugs | true | batch1 | -5.673386 | 0.288581 | 1.16113 | 1.979728 | 3.319197 | 1.187212 | 1 | 1 | 0.652174 | 1 | 2.082949 | 0 | 0.107749 | 3.369176 | 0.427754 | 0.108523 | 0.447001 | 0 | 0 | 13 | 28 | 3 | 3 | 0 | 0.298136 | -5.673386 |
VDNQZRDUVFZIAY-UHFFFAOYSA-O | VDNQZRDUVFZIAY | C[NH+](CC(=O)Nc1ccc(OC(F)(F)F)cc1)C1CCCCC1 | geom_drugs | true | batch1 | -5.447699 | 0.240215 | 2.778568 | 3.422114 | 1.426348 | 1.05362 | 1 | 0.84588 | 0.608696 | 2 | 1.888258 | 0 | 0.018108 | 2.647052 | 0 | 0.039093 | 0.512446 | 0 | 0 | 7 | 15 | 3 | 3 | 0 | 0.170263 | -5.447699 |
VDOZKYFRISZVLQ-UHFFFAOYSA-O | VDOZKYFRISZVLQ | Cc1ccc(C)c(OCCOCC[NH+]2CC(C)OC(C)C2)c1C | geom_drugs | true | batch1 | -3.222749 | 0.300295 | 0.552755 | 1.498095 | 2.885857 | 1.194093 | 1 | 1 | 0.608696 | 0 | 2.19487 | 0 | 0.111591 | 3.859397 | 0.529719 | 0.124405 | 0.468999 | 0 | 0 | 13 | 25 | 3 | 4 | 0 | 0.13311 | -3.222749 |
VDTIHKPXBJQSNY-UHFFFAOYSA-O | VDTIHKPXBJQSNY | Cc1ccc(C(C)C)c(OCCC[NH+](C)Cc2ccccc2)c1 | geom_drugs | true | batch1 | -4.896391 | 0.304614 | 3.838256 | 5.048759 | 2.292711 | 1.184487 | 1 | 1 | 0.478261 | 0 | 2.355156 | 0 | 0.12114 | 2.387692 | 0.753651 | 0.142866 | 1 | 0 | 0 | 3 | 23 | 1 | 1 | 0 | 0.140941 | -4.896391 |
VEBGOCGVLDDBHX-UHFFFAOYSA-N | VEBGOCGVLDDBHX | O=C(Cc1cccs1)NNC(=S)NC(=O)c1ccc(F)c(F)c1 | geom_drugs | true | batch1 | -5.287271 | 0.246673 | 4.003577 | 3.622757 | 0.922715 | 0.991168 | 1 | 0.64605 | 0.521739 | 1 | 2.041364 | 0 | 0 | 3.887707 | 0 | 0 | 0.259257 | 0 | 0 | 1 | 11 | 4 | 2 | 0.1364 | 0.183456 | -5.287271 |
VEBVHYFEFYJGPE-UHFFFAOYSA-N | VEBVHYFEFYJGPE | CCc1ccccc1NC(=O)C1CCN(c2cnccn2)CC1 | geom_drugs | true | batch1 | -5.714606 | 0.241818 | 2.142216 | 2.039645 | 2.542408 | 1.059928 | 1 | 1 | 0.652174 | 1 | 2.038097 | 0 | 0 | 2.87673 | 0.562567 | 0 | 0.886952 | 0 | 0 | 9 | 22 | 5 | 2 | 0 | 0.181569 | -5.714606 |
VELUJHIDYSOBEH-XYOKQWHBSA-N | VELUJHIDYSOBEH | CNc1ccc(/C=C2\CSc3ccccc3C2=O)cc1[N+](=O)[O-] | geom_drugs | true | batch1 | -7.00595 | 0.255535 | 2.146554 | 1.790571 | 2.454559 | 1.001778 | 1 | 1 | 0.695652 | 0 | 2.165741 | 0 | 0 | 4.821309 | 0.601999 | 0 | 0.121034 | 0 | 0 | 4 | 22 | 1 | 0 | 0.0408 | 0.134281 | -7.00595 |
VEMQZOWKJAAQAR-LHQXNBGVSA-N | VEMQZOWKJAAQAR | O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/C=C/c1ccccc1 | geom_drugs | true | batch1 | -4.440454 | 0.258936 | 3.154958 | 3.471211 | 1.97283 | 0.973993 | 1 | 0.494457 | 0.652174 | 0 | 2.182658 | 0 | 0 | 3.718987 | 0.279002 | 0 | 0.831621 | 1 | 0.778255 | 5 | 8 | 9 | 4 | 1 | 1 | -4.440454 |
VEPGLIZYYQDXHB-UHFFFAOYSA-N | VEPGLIZYYQDXHB | Cc1cc(Sc2nc(NC(C)C)nc(NC(C)C)n2)nc(Cl)n1 | geom_drugs | true | batch1 | -4.383555 | 0.230667 | 3.471561 | 4.651608 | 2.187884 | 1.106609 | 1 | 0.707665 | 0.608696 | 2 | 1.935031 | 0 | 0 | 5.361885 | 0.274854 | 0 | 0.365699 | 0 | 0 | 4 | 12 | 5 | 1 | 0.339405 | 0.185026 | -4.383555 |
VEYUZMYYQFYGQK-UHFFFAOYSA-N | VEYUZMYYQFYGQK | Cc1cc(C)c2[nH]c(O)c(N=NC(=S)NCC3CCCO3)c2c1 | geom_drugs | true | batch1 | -5.458739 | 0.241644 | 3.161867 | 4.307874 | 2.924716 | 1.064803 | 1 | 0.823585 | 0.608696 | 1 | 1.626135 | 0 | 0 | 5.791383 | 0.105763 | 0 | 0.518862 | 0 | 0 | 4 | 17 | 5 | 3 | 0.305556 | 0.268262 | -5.458739 |
VFFCMKCUQXFQLL-UHFFFAOYSA-N | VFFCMKCUQXFQLL | Cc1cc(C)c(C)c(OCC(=O)O/N=C(\N)c2ccncc2)c1 | geom_drugs | true | batch1 | -4.656176 | 0.285816 | 0.599293 | 1.49891 | 3.327879 | 1.04152 | 1 | 0.96704 | 0.695652 | 1 | 1.802127 | 0 | 0.095973 | 3.553021 | 0.511885 | 0.09901 | 0.916583 | 1 | 0.728382 | 9 | 17 | 5 | 3 | 0.372222 | 0.475143 | -4.656176 |
VFFOKZZMLPKPMY-UHFFFAOYSA-N | VFFOKZZMLPKPMY | CNC(=S)N1N=C(c2ccc(C)cc2)CC1c1ccc(Cl)cc1 | geom_drugs | true | batch1 | -5.858507 | 0.240996 | 3.443506 | 2.232324 | 1.173416 | 1.088459 | 1 | 1 | 0.521739 | 1 | 2.059216 | 0 | 0 | 4.694388 | 0.5873 | 0 | 0.251124 | 0 | 0 | 5 | 21 | 2 | 1 | 0 | 0.14454 | -5.858507 |
VFJJDPPORUAUKL-UHFFFAOYSA-N | VFJJDPPORUAUKL | CCCOc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1 | geom_drugs | true | batch1 | -5.113895 | 0.241471 | 3.642111 | 3.953543 | 2.94383 | 1.070165 | 1 | 0.997052 | 0.565217 | 1 | 1.962215 | 0 | 0 | 4.491525 | 0.28214 | 0 | 0.886495 | 0 | 0 | 5 | 20 | 3 | 1 | 0.0325 | 0.143696 | -5.113895 |
VFOIBQTXTFIORA-UHFFFAOYSA-N | VFOIBQTXTFIORA | CN(C)Cc1cc(CCNC(=O)c2ccc(Cl)cc2)ccc1O | geom_drugs | true | batch1 | -6.617732 | 0.272381 | 2.514337 | 4.018352 | 2.189123 | 1.096975 | 1 | 1 | 0.652174 | 3 | 1.804242 | 0 | 0.114564 | 4.229812 | 0.361797 | 0.149346 | 0.30415 | 1 | 0.746819 | 6 | 21 | 4 | 3 | 0 | 0.156664 | -6.617732 |
VFPVAXMPEMYKED-KEBDBYFISA-N | VFPVAXMPEMYKED | C/C(=N\NC(=O)CNc1cccc(C(F)(F)F)c1)c1cccs1 | geom_drugs | true | batch1 | -5.436032 | 0.230813 | 3.940659 | 4.959078 | 3.120281 | 1.005419 | 0.93332 | 0.871824 | 0.521739 | 1 | 1.872537 | 0 | 0.005107 | 2.506343 | 0 | 0.01152 | 0.735366 | 0 | 0 | 4 | 15 | 1 | 1 | 0 | 0.296287 | -5.436032 |
VFQQMNPIPMXSQY-RQZCQDPDSA-N | VFQQMNPIPMXSQY | Cc1cccc(NC(=S)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1 | geom_drugs | true | batch1 | -4.724304 | 0.25315 | 0.965511 | 1.501088 | 3.403347 | 1.032201 | 1 | 0.793573 | 0.565217 | 0 | 2.214585 | 0 | 0 | 4.845757 | 0.576058 | 0 | 0.04798 | 0 | 0 | 7 | 14 | 3 | 1 | 0.163 | 0.239207 | -4.724304 |
VFRLDCMGGXSFQP-UHFFFAOYSA-N | VFRLDCMGGXSFQP | COCCNC(=S)NC1CC2CCC(C1)N2Cc1ccccc1 | geom_drugs | true | batch1 | -5.49561 | 0.290081 | 3.868898 | 3.955028 | 1.499545 | 1.148731 | 1 | 1 | 0.608696 | 1 | 2.072443 | 0 | 0.11074 | 4.141967 | 0.328988 | 0.138242 | 0.733915 | 0 | 0 | 7 | 23 | 1 | 4 | 0 | 0.09274 | -5.49561 |
VFTPFOHIKZVFII-UFFVCSGVSA-N | VFTPFOHIKZVFII | O=C(CNc1cccc(C(F)(F)F)c1)N/N=C/C1CCCCC1 | geom_drugs | true | batch1 | -5.535355 | 0.242746 | 3.431123 | 4.629981 | 2.867567 | 1.03934 | 1 | 1 | 0.521739 | 1 | 1.936786 | 0 | 0.000007 | 8.349288 | 0 | 0.011189 | 0.749174 | 0 | 0 | 11 | 22 | 3 | 0 | 0 | 0.263532 | -5.535355 |
VFUGYWPDNSHFOM-UHFFFAOYSA-N | VFUGYWPDNSHFOM | CCC(=O)Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1 | geom_drugs | true | batch1 | -5.825912 | 0.241635 | 1.040169 | 1.585681 | 3.280878 | 1.06509 | 1 | 1 | 0.73913 | 1 | 1.728929 | 0 | 0 | 5.682803 | 0.549881 | 0 | 0.175441 | 0 | 0 | 3 | 22 | 3 | 1 | 0 | 0.159673 | -5.825912 |
VFUMVDUKNDWFDI-UHFFFAOYSA-O | VFUMVDUKNDWFDI | C[NH+]1CCc2c(sc(NC(=O)Cc3ccccc3)c2C(N)=O)C1 | geom_drugs | true | batch1 | -6.845576 | 0.302324 | 1.908701 | 2.767354 | 2.973234 | 1.061305 | 1 | 0.971109 | 0.695652 | 2 | 1.826933 | 0 | 0.156792 | 3.333001 | 0.437579 | 0.157487 | 0.284745 | 0 | 0 | 9 | 18 | 5 | 3 | 0.277167 | 0.416611 | -6.845576 |
VFWLTERDEYTHEO-UHFFFAOYSA-N | VFWLTERDEYTHEO | CS(=O)(=O)c1ccc2nc(NC(=O)CN3CCOCC3)sc2c1 | geom_drugs | true | batch1 | -5.223907 | 0.252428 | 0.78511 | 1.322796 | 2.782981 | 1.045534 | 1 | 0.992984 | 0.695652 | 0 | 2.178675 | 0 | 0 | 3.235192 | 0.471757 | 0 | 0.59325 | 0 | 0 | 2 | 18 | 4 | 1 | 0.272381 | 0.159003 | -5.223907 |
VGBGUYAOJQSICM-UHFFFAOYSA-N | VGBGUYAOJQSICM | O=C(CN1CCOCC1)Nc1ncc(Cc2cccc(Cl)c2)s1 | geom_drugs | true | batch1 | -4.926617 | 0.251295 | 0.999433 | 1.841989 | 3.415207 | 1.076215 | 1 | 0.919222 | 0.608696 | 0 | 2.127825 | 0 | 0 | 3.951154 | 0.380624 | 0 | 0.46068 | 0 | 0 | 4 | 17 | 3 | 1 | 0 | 0.135731 | -4.926617 |
VGCWTQGUDWVHSB-UHFFFAOYSA-N | VGCWTQGUDWVHSB | O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1cccnc1Cl | geom_drugs | true | batch1 | -6.218741 | 0.241633 | 2.073959 | 1.49465 | 1.760989 | 1.065147 | 1 | 1 | 0.695652 | 1 | 2.06685 | 0 | 0 | 3.523719 | 0.731721 | 0 | 0.695058 | 0 | 0 | 5 | 24 | 3 | 1 | 0 | 0.217169 | -6.218741 |
VGIHVCVUVDWHOW-UHFFFAOYSA-N | VGIHVCVUVDWHOW | Cc1ccc(NC2CCCN(C(=O)CCC3(C)CC3)C2)cc1C | geom_drugs | true | batch1 | -5.451652 | 0.240153 | 3.864964 | 3.315781 | 0.302605 | 1.168172 | 1 | 1 | 0.478261 | 1 | 2.043761 | 0 | 0 | 5.838552 | 0.52027 | 0 | 0.874792 | 0 | 0 | 16 | 22 | 1 | 1 | 0 | 0.144327 | -5.451652 |
VGNKGJRYGPZQAE-UHFFFAOYSA-N | VGNKGJRYGPZQAE | Cc1ccc(OCC(=O)NC(=S)Nc2ccc(Br)cn2)cc1C | geom_drugs | true | batch1 | -5.125779 | 0.251276 | 0.76998 | 1.775085 | 3.420261 | 1.076932 | 1 | 0.96704 | 0.73913 | 0 | 2.215466 | 0 | 0 | 2.838035 | 0 | 0 | 0.68325 | 0 | 0 | 5 | 17 | 5 | 3 | 0.054167 | 0.221589 | -5.125779 |
VGSBOMKSYLFNPP-UHFFFAOYSA-N | VGSBOMKSYLFNPP | CC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc2ccccc12 | geom_drugs | true | batch1 | -3.225447 | 0.166578 | 5.590192 | 5.817005 | 1.403606 | 1.00671 | 0.64605 | 0.64605 | 0.304348 | 0 | 2.328108 | 0 | 0 | 7.668845 | 0 | 0 | 1 | 0 | 0 | 2 | 12 | 0 | 1 | 0 | 0.346216 | -3.225447 |
VGTHCLKUKSPMSF-UHFFFAOYSA-N | VGTHCLKUKSPMSF | O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CC1 | geom_drugs | true | batch1 | -4.428852 | 0.251225 | 3.07915 | 2.33065 | 2.617718 | 1.078853 | 1 | 1 | 0.652174 | 0 | 2.243399 | 0 | 0 | 2.733797 | 0 | 0 | 0.721797 | 1 | 0.241035 | 8 | 22 | 4 | 2 | 0.205667 | 0.140186 | -4.428852 |
VGWHDAOBNXCTOT-UHFFFAOYSA-N | VGWHDAOBNXCTOT | CCN(CC)CCCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1 | geom_drugs | true | batch1 | -5.196439 | 0.253155 | 2.560501 | 2.101268 | 2.65836 | 1.103398 | 1 | 1 | 0.652174 | 2 | 1.801518 | 0 | 0.049862 | 1.810859 | 0.377873 | 0.080777 | 1 | 0 | 0 | 2 | 22 | 4 | 4 | 0.5498 | 0.134994 | -5.196439 |
VGXQLRPRTMNFJL-FQEVSTJZSA-N | VGXQLRPRTMNFJL | c1ccc(C[C@H]2CNCCN2CC2(c3ccccc3)CC2)cc1 | geom_drugs | true | batch1 | -5.673545 | 0.259787 | 4.187823 | 3.877299 | 0.540601 | 1.124875 | 1 | 0.92329 | 0.478261 | 1 | 1.595273 | 0 | 0.042997 | 4.66801 | 0.485155 | 0.073692 | 0.969512 | 0 | 0 | 5 | 19 | 2 | 1 | 0 | 0.126822 | -5.673545 |
VGZDXCDITVWVSG-SDNWHVSQSA-N | VGZDXCDITVWVSG | C/C(N)=C(/C#N)C(=O)COC(=O)Cc1coc2cc(C)ccc12 | geom_drugs | true | batch1 | -5.339212 | 0.263975 | 2.388267 | 3.673148 | 2.948795 | 1.016258 | 1 | 0.945165 | 0.652174 | 1 | 2.092618 | 0 | 0.043824 | 3.40511 | 0.430532 | 0.044287 | 0.507475 | 1 | 0.328286 | 5 | 18 | 5 | 2 | 0.643333 | 0.280748 | -5.339212 |
VGZHIPLHFZHZKQ-VOTSOKGWSA-N | VGZHIPLHFZHZKQ | O=C(/C=C/c1ccccc1)NC(=S)NNC(=O)c1cnccn1 | geom_drugs | true | batch1 | -4.57041 | 0.255783 | 1.085073 | 1.174154 | 3.338614 | 0.999312 | 1 | 0.594163 | 0.565217 | 0 | 2.287706 | 0 | 0 | 3.922071 | 0 | 0 | 0.725123 | 0 | 0 | 4 | 9 | 5 | 3 | 0.42869 | 0.129879 | -4.57041 |
VHLPXENJGUMFEO-UHFFFAOYSA-N | VHLPXENJGUMFEO | CNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 | geom_drugs | true | batch1 | -7.191599 | 0.224003 | 1.519353 | 1.272 | 2.627333 | 1.019527 | 1 | 1 | 0.826087 | 3 | 2.054516 | 0 | 0 | 0.545127 | 0.958285 | 0 | 1 | 0 | 0 | 5 | 22 | 5 | 3 | 0.319286 | 0.405616 | -7.191599 |
VHQSXJGNWFQFIS-UHFFFAOYSA-N | VHQSXJGNWFQFIS | O=C(CCn1c(=O)sc2ccccc21)NCCN1CCOCC1 | geom_drugs | true | batch1 | -6.370718 | 0.270585 | 1.239413 | 1.427068 | 3.177503 | 1.077448 | 1 | 1 | 0.826087 | 0 | 2.212845 | 0 | 0.04294 | 3.111933 | 0.201442 | 0.086047 | 0.960595 | 0 | 0 | 10 | 25 | 5 | 2 | 0.049583 | 0.58797 | -6.370718 |
VHTGDWPHWBLKIS-UHFFFAOYSA-N | VHTGDWPHWBLKIS | Cc1ccc(NC(=S)N(CCN(C)C)Cc2cccs2)c(C)c1 | geom_drugs | true | batch1 | -5.541588 | 0.240933 | 3.082909 | 3.984217 | 1.901423 | 1.183283 | 1 | 1 | 0.608696 | 1 | 1.989124 | 0 | 0.001842 | 6.967728 | 0.027837 | 0.128135 | 0.772852 | 0 | 0 | 11 | 21 | 2 | 2 | 0 | 0.156458 | -5.541588 |
VHTNZIIBDZALGY-UHFFFAOYSA-N | VHTNZIIBDZALGY | CC(=O)c1ccc(NC(=S)NC(C)c2ccc(Cl)cc2Cl)cc1 | geom_drugs | true | batch1 | -4.725243 | 0.25069 | 1.315169 | 2.73553 | 2.763238 | 1.105118 | 1 | 1 | 0.695652 | 0 | 2.102185 | 0 | 0 | 3.430356 | 0.353274 | 0 | 0.828984 | 0 | 0 | 5 | 20 | 2 | 2 | 0 | 0.385016 | -4.725243 |
VHYCDWMUTMEGQY-QGZVFWFLSA-N | VHYCDWMUTMEGQY | CC(C)NC[C@@H](O)COc1ccc(COCCOC(C)C)cc1 | geom_drugs | true | batch1 | -5.167262 | 0.239286 | 0.931433 | 2.171324 | 2.687534 | 1.193061 | 1 | 0.997052 | 0.565217 | 3 | 1.918627 | 0 | 0.042678 | 5.26323 | 0.229833 | 0.123707 | 0.07444 | 1 | 0.992367 | 5 | 20 | 3 | 3 | 0 | 0.273389 | -5.167262 |
VHYCDWMUTMEGQY-UHFFFAOYSA-O | VHYCDWMUTMEGQY | CC(C)[NH2+]CC(O)COc1ccc(COCCOC(C)C)cc1 | geom_drugs | true | batch1 | -4.928124 | 0.247173 | 0.881857 | 1.064505 | 2.61497 | 1.201606 | 1 | 1 | 0.565217 | 2 | 1.994689 | 0 | 0.038019 | 5.371052 | 0.341157 | 0.123526 | 1 | 0 | 0 | 5 | 22 | 3 | 3 | 0.0453 | 0.154966 | -4.928124 |
VIBXULIECXHSSF-UHFFFAOYSA-N | VIBXULIECXHSSF | O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 | geom_drugs | true | batch1 | -5.327237 | 0.21176 | 4.794981 | 5.732146 | 1.702614 | 0.984545 | 0.807671 | 0.746175 | 0.478261 | 0 | 2.254025 | 0 | 0.00525 | 2.807462 | 0 | 0.010911 | 0.467674 | 0 | 0 | 3 | 13 | 1 | 1 | 0 | 0.102509 | -5.327237 |
VKRFGMOQABWLTQ-UHFFFAOYSA-N | VKRFGMOQABWLTQ | CC1CCc2nn(CC(=O)NCCCN3CCOCC3)cc2C1 | geom_drugs | true | batch1 | -5.234152 | 0.294624 | 1.968436 | 0.718468 | 1.951432 | 1.123871 | 1 | 1 | 0.608696 | 1 | 2.049571 | 0 | 0.120388 | 3.716272 | 0.969416 | 0.128683 | 1 | 1 | 0.998626 | 11 | 22 | 4 | 3 | 0 | 0.10098 | -5.234152 |
VKSFAFPCPKCRHR-UHFFFAOYSA-N | VKSFAFPCPKCRHR | Cc1cccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)c1 | geom_drugs | true | batch1 | -4.756261 | 0.225757 | 4.977382 | 6.250606 | 2.575099 | 0.988444 | 0.915046 | 0.771698 | 0.434783 | 1 | 1.856942 | 0 | 0.000001 | 9.34207 | 0 | 0.013492 | 0.284311 | 0 | 0 | 5 | 15 | 2 | 0 | 0 | 0.108452 | -4.756261 |
VKVHRFIOMCSXQG-UHFFFAOYSA-N | VKVHRFIOMCSXQG | CCN(CC)S(=O)(=O)c1ccc(NCCc2ccccn2)nc1 | geom_drugs | true | batch1 | -4.926898 | 0.250785 | 2.849609 | 4.029561 | 2.361311 | 1.099298 | 1 | 1 | 0.608696 | 0 | 2.300564 | 0 | 0 | 1.475732 | 0.582341 | 0 | 1 | 0 | 0 | 9 | 22 | 4 | 1 | 0.168778 | 0.146278 | -4.926898 |
VKWUBLVZBOKIQT-UHFFFAOYSA-N | VKWUBLVZBOKIQT | CCCC1(C(=O)OC)NC(c2ccco2)C2C(=O)N(C)C(=O)C21 | geom_drugs | true | batch1 | -3.963995 | 0.293425 | 3.877677 | 4.578582 | 1.72954 | 1.030366 | 1 | 1 | 0.565217 | 0 | 2.148608 | 0 | 0.08925 | 3.692035 | 0.596622 | 0.094819 | 1 | 0 | 0 | 7 | 23 | 2 | 3 | 0.137381 | 0.127959 | -3.963995 |
VKXNABHNRDYYCK-UHFFFAOYSA-N | VKXNABHNRDYYCK | Cc1[nH]n(C(N)=S)c(=O)c1N=Nc1cc(C(F)(F)F)ccc1Cl | geom_drugs | true | batch1 | -4.44128 | 0.234789 | 4.655185 | 5.094314 | 2.005212 | 0.967054 | 0.887977 | 0.420696 | 0.478261 | 0 | 2.486943 | 0 | 0.006173 | 5.710125 | 0.352454 | 0.029823 | 1 | 1 | 0.531093 | 4 | 7 | 5 | 1 | 0.39625 | 0.080624 | -4.44128 |
VKZGOAJFKGUUAQ-UHFFFAOYSA-N | VKZGOAJFKGUUAQ | COc1ccccc1NC(C)C(=O)Nc1ccc(C(C)=O)cc1 | geom_drugs | true | batch1 | -4.732262 | 0.252078 | 2.335743 | 3.00534 | 1.749013 | 1.053333 | 1 | 1 | 0.695652 | 0 | 2.236056 | 0 | 0 | 3.971642 | 0 | 0 | 0.37312 | 0 | 0 | 2 | 19 | 4 | 3 | 0.099067 | 0.139715 | -4.732262 |
VKZUXKFTDPLPAS-UHFFFAOYSA-N | VKZUXKFTDPLPAS | CCC(C)c1ccccc1OCCCN(C)Cc1ccccc1 | geom_drugs | true | batch1 | -4.656855 | 0.275383 | 4.594763 | 3.719174 | 0.568409 | 1.173735 | 1 | 1 | 0.478261 | 0 | 2.222254 | 0 | 0.05611 | 4.243018 | 0 | 0.147294 | 0.451529 | 0 | 0 | 4 | 22 | 1 | 1 | 0 | 0.154882 | -4.656855 |
VLEXSUFTPPVMOX-UHFFFAOYSA-N | VLEXSUFTPPVMOX | CN1CCc2c1nc1ccccc1c2NC(=O)CN1CCCC1 | geom_drugs | true | batch1 | -5.081798 | 0.222553 | 4.556347 | 5.497972 | 2.507718 | 1.043986 | 0.994395 | 0.871403 | 0.478261 | 3 | 1.970214 | 0 | 0.003223 | 6.581005 | 0.077315 | 0.112318 | 0.834271 | 0 | 0 | 3 | 17 | 2 | 2 | 0 | 0.168353 | -5.081798 |
VLJKAQPMZUVCPF-UHFFFAOYSA-N | VLJKAQPMZUVCPF | CN(C)c1ccc(C(=O)OCC(=O)NC2CCCCCC2)cc1 | geom_drugs | true | batch1 | -4.917617 | 0.258858 | 0.806749 | 2.070249 | 3.246107 | 1.118079 | 1 | 0.871403 | 0.565217 | 0 | 2.275703 | 0 | 0.018542 | 2.200625 | 0 | 0.047603 | 0.836457 | 0 | 0 | 1 | 17 | 4 | 2 | 0 | 0.157497 | -4.917617 |
VLOABKCKANAPIL-UHFFFAOYSA-N | VLOABKCKANAPIL | CC1(C)CNC(=O)c2sc(NC(=O)CN3CCOCC3)nc2C1 | geom_drugs | true | batch1 | -4.564923 | 0.251332 | 1.661606 | 1.319523 | 2.375338 | 1.074896 | 1 | 0.971109 | 0.695652 | 0 | 2.251654 | 0 | 0 | 4.383533 | 0.702263 | 0 | 0.431624 | 0 | 0 | 4 | 19 | 5 | 3 | 0.280476 | 0.157231 | -4.564923 |
VLOLQFWLZQREGH-SRZZPIQSSA-N | VLOLQFWLZQREGH | C/C(=N\NC(=S)NC1CCCCC1)c1cccc(C(F)(F)F)c1 | geom_drugs | true | batch1 | -5.316156 | 0.240082 | 4.278978 | 5.149539 | 2.332562 | 1.069075 | 0.945586 | 0.945586 | 0.521739 | 0 | 2.387764 | 0 | 0.004845 | 2.982645 | 0 | 0.009805 | 0.750239 | 0 | 0 | 4 | 17 | 0 | 0 | 0 | 0.142072 | -5.316156 |
VLQUROIGJHGFHJ-UHFFFAOYSA-N | VLQUROIGJHGFHJ | CCS(=O)(=O)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NN)O2 | geom_drugs | true | batch1 | -4.959661 | 0.251996 | 4.687921 | 5.310128 | 1.71163 | 1.039369 | 0.997018 | 0.797642 | 0.478261 | 0 | 2.279984 | 0 | 0 | 8.347093 | 0.015679 | 0 | 0.487998 | 0 | 0 | 2 | 16 | 2 | 0 | 0.281 | 0.21075 | -4.959661 |
VLXKKLBPHRIIRN-UHFFFAOYSA-N | VLXKKLBPHRIIRN | O=[N+]([O-])c1cccc(CN2CC=C(c3ccc(F)cc3)CC2)c1 | geom_drugs | true | batch1 | -5.927185 | 0.316975 | 2.346573 | 1.046056 | 1.930937 | 1.008717 | 1 | 1 | 0.652174 | 0 | 2.274429 | 0 | 0.137979 | 3.439117 | 0.304736 | 0.139966 | 0.488502 | 0 | 0 | 8 | 24 | 1 | 1 | 0 | 0.119666 | -5.927185 |
VLXRSURXOJXMSQ-UHFFFAOYSA-N | VLXRSURXOJXMSQ | O=C(CF)NC(NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl | geom_drugs | true | batch1 | -5.158185 | 0.234181 | 3.687872 | 4.500405 | 2.506668 | 1.053362 | 0.968418 | 0.620106 | 0.521739 | 1 | 1.93174 | 0 | 0 | 1.479544 | 0.531376 | 0 | 0.817007 | 0 | 0 | 2 | 11 | 4 | 3 | 0.345714 | 0.220805 | -5.158185 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.