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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
WQCGUGTWPGEYCJ-UHFFFAOYSA-N | WQCGUGTWPGEYCJ | CCOC(=O)c1ccc(NP(C)(=O)Oc2ccc(F)cc2)cc1 | geom_drugs | true | batch1 | -5.000831 | 0.269056 | 3.51241 | 4.650886 | 2.231121 | 1.039312 | 1 | 0.897347 | 0.521739 | 0 | 2.295488 | 0 | 0.036249 | 3.643363 | 0.411073 | 0.038075 | 1 | 0 | 0 | 6 | 18 | 3 | 2 | 0.0463 | 0.180136 | -5.000831 |
WQFBHKMAYYSDPL-UHFFFAOYSA-N | WQFBHKMAYYSDPL | O=C(Nc1ccc(F)cc1)Oc1ccccc1N1CCOCC1 | geom_drugs | true | batch1 | -4.310708 | 0.265923 | 2.927167 | 3.697842 | 1.735885 | 0.99762 | 1 | 0.844244 | 0.608696 | 0 | 2.415353 | 0 | 0.022142 | 3.540142 | 0 | 0.045583 | 0.791454 | 0 | 0 | 1 | 14 | 4 | 2 | 0 | 0.121489 | -4.310708 |
WQHGZBFOVDTXEX-UHFFFAOYSA-N | WQHGZBFOVDTXEX | CN(Cc1ccccc1)C1CCCN(C(=O)c2ccc(Cl)s2)C1 | geom_drugs | true | batch1 | -6.261961 | 0.254758 | 2.430659 | 3.515964 | 2.092254 | 1.118337 | 1 | 1 | 0.695652 | 0 | 2.186837 | 0 | 0.009438 | 5.941309 | 0.15496 | 0.123542 | 0.464619 | 0 | 0 | 8 | 23 | 3 | 1 | 0 | 0.156347 | -6.261961 |
WQIZNQLISNFRNE-UHFFFAOYSA-N | WQIZNQLISNFRNE | CCCCCC(=O)NNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1 | geom_drugs | true | batch1 | -4.47341 | 0.251969 | 1.394934 | 0.946791 | 2.80565 | 1.056 | 1 | 0.96704 | 0.73913 | 0 | 2.122326 | 0 | 0 | 5.280985 | 0.765543 | 0 | 0.542238 | 0 | 0 | 4 | 17 | 5 | 3 | 0.555938 | 0.206379 | -4.47341 |
WQJPXPCVHYJCHT-UHFFFAOYSA-N | WQJPXPCVHYJCHT | Cc1cccc(C(=O)O/N=C(\N)CS(=O)(=O)c2ccccc2)c1 | geom_drugs | true | batch1 | -5.007846 | 0.271434 | 2.658223 | 3.723642 | 2.937486 | 1.030996 | 1 | 0.971109 | 0.608696 | 0 | 2.246425 | 0 | 0.040469 | 2.57352 | 0.812549 | 0.044641 | 0.597173 | 0 | 0 | 6 | 19 | 4 | 1 | 0.431333 | 0.764779 | -5.007846 |
WQLOGZZEUSRGDC-OCCSQVGLSA-N | WQLOGZZEUSRGDC | COc1ccc(-c2[nH]ncc2CN2C[C@@H]3CCC[C@H]2C3)c(F)c1 | geom_drugs | true | batch1 | -5.874369 | 0.244971 | 3.756982 | 4.034809 | 1.543432 | 1.046968 | 1 | 1 | 0.652174 | 1 | 1.836489 | 0 | 0.005802 | 6.310277 | 0.21409 | 0.130289 | 0.435248 | 0 | 0 | 4 | 19 | 3 | 2 | 0 | 0.169089 | -5.874369 |
WRAAIRADACALGD-UHFFFAOYSA-N | WRAAIRADACALGD | CN(C)CCNC(=O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O | geom_drugs | true | batch1 | -5.674576 | 0.294651 | 1.95498 | 2.947625 | 3.250623 | 1.071971 | 1 | 0.997052 | 0.695652 | 0 | 2.139812 | 0 | 0.096077 | 4.429041 | 0.364541 | 0.140159 | 0.515636 | 1 | 0.821099 | 7 | 19 | 6 | 2 | 0.1205 | 0.233937 | -5.674576 |
WRBUDWDUKVSBNY-UHFFFAOYSA-N | WRBUDWDUKVSBNY | CC(=O)N1CCN(c2ccc(NCc3ccccc3)cc2)CC1 | geom_drugs | true | batch1 | -5.763043 | 0.288624 | 0.535267 | 1.944574 | 3.164391 | 1.079742 | 1 | 1 | 0.695652 | 1 | 1.903153 | 0 | 0.105382 | 3.936977 | 0 | 0.120709 | 0.166202 | 1 | 0.37499 | 11 | 25 | 3 | 2 | 0 | 0.057744 | -5.763043 |
WRCCNDDWQOFRRB-UHFFFAOYSA-N | WRCCNDDWQOFRRB | CCCN1CCC(NC(=O)Nc2ccccc2C(=O)OC)CC1 | geom_drugs | true | batch1 | -4.539902 | 0.269811 | 2.074374 | 3.055706 | 2.067022 | 1.098667 | 1 | 1 | 0.565217 | 1 | 2.098583 | 0 | 0.064476 | 2.883451 | 0.607948 | 0.066111 | 0.500239 | 0 | 0 | 11 | 22 | 4 | 4 | 0.118556 | 0.176758 | -4.539902 |
WRFVWNMHCJCSCM-BQYQJAHWSA-N | WRFVWNMHCJCSCM | O=C(/C=C/c1cccc(F)c1)N1CCN(c2ccccn2)CC1 | geom_drugs | true | batch1 | -5.713461 | 0.250223 | 0.808762 | 2.016494 | 3.181925 | 1.018409 | 1 | 1 | 0.608696 | 1 | 1.888421 | 0 | 0.013634 | 5.753433 | 0 | 0.139173 | 0.682515 | 0 | 0 | 5 | 23 | 3 | 1 | 0 | 0.272773 | -5.713461 |
WRIPQWKFOPCBDA-UHFFFAOYSA-N | WRIPQWKFOPCBDA | Nc1nc(C(=O)N2CCOCC2)nn1S(=O)(=O)c1ccccc1 | geom_drugs | true | batch1 | -5.94676 | 0.247082 | 2.801107 | 4.144852 | 2.818775 | 0.987728 | 1 | 0.72388 | 0.695652 | 1 | 1.849815 | 0 | 0 | 2.384272 | 0 | 0 | 0.233393 | 0 | 0 | 5 | 15 | 8 | 3 | 0.894963 | 0.134821 | -5.94676 |
WRLLUBWPBUHIQT-UHFFFAOYSA-N | WRLLUBWPBUHIQT | CCCN1CCN(CCNC(=O)Nc2cc(C)ccc2C)CC1 | geom_drugs | true | batch1 | -4.894676 | 0.249772 | 2.156657 | 3.618672 | 2.868314 | 1.166394 | 1 | 1 | 0.652174 | 1 | 2.092413 | 0 | 0.021359 | 4.741205 | 0 | 0.077359 | 1 | 0 | 0 | 4 | 22 | 4 | 2 | 0 | 0.170136 | -4.894676 |
WRNJIDDRYNCLGD-UHFFFAOYSA-N | WRNJIDDRYNCLGD | COc1cccc(Nc2c(F)c(OC)c(F)c(F)c2C(=O)O)c1 | geom_drugs | true | batch1 | -4.546125 | 0.267265 | 4.119408 | 4.743595 | 1.5021 | 0.932014 | 1 | 0.896131 | 0.521739 | 0 | 2.117451 | 0 | 0 | 6.734471 | 0.411777 | 0 | 0.329556 | 0 | 0 | 4 | 17 | 2 | 3 | 0.051933 | 0.155593 | -4.546125 |
WRQKKSXNXWTCCZ-UHFFFAOYSA-N | WRQKKSXNXWTCCZ | CCn1c(=O)n(CC)c2cc([N+](=O)[O-])c(N3CCNCC3)cc21 | geom_drugs | true | batch1 | -7.892592 | 0.25584 | 2.488019 | 3.801122 | 2.366528 | 1.040918 | 1 | 0.997052 | 0.652174 | 1 | 1.996324 | 0 | 0.029289 | 0.911298 | 0.900993 | 0.108501 | 1 | 1 | 0.962461 | 10 | 20 | 5 | 2 | 0.263958 | 0.140928 | -7.892592 |
WRQPNTFOWSEHKM-CIAFOILYSA-N | WRQPNTFOWSEHKM | C/C(=N\NC(=S)NCCc1ccccc1)c1ccc(Cl)cc1Cl | geom_drugs | true | batch1 | -5.444764 | 0.240483 | 3.379525 | 3.918235 | 2.046712 | 1.120774 | 1 | 0.971109 | 0.608696 | 1 | 2.051513 | 0 | 0 | 2.763845 | 0.745673 | 0 | 1 | 0 | 0 | 9 | 19 | 3 | 1 | 0 | 0.218299 | -5.444764 |
WRRSTKHOYMZWPU-UHFFFAOYSA-N | WRRSTKHOYMZWPU | CN1C2CCC1CC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C2 | geom_drugs | true | batch1 | -5.342826 | 0.269595 | 3.520582 | 3.577745 | 1.284765 | 1.031427 | 1 | 1 | 0.521739 | 1 | 1.84039 | 0 | 0.058663 | 2.812218 | 0.699394 | 0.06091 | 1 | 0 | 0 | 9 | 23 | 2 | 1 | 0 | 0.313983 | -5.342826 |
WSDALVGVMYXOLO-UHFFFAOYSA-N | WSDALVGVMYXOLO | CC1CN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC(C)O1 | geom_drugs | true | batch1 | -5.908722 | 0.258058 | 1.285002 | 2.925678 | 2.49816 | 1.127541 | 1 | 1 | 0.782609 | 0 | 2.332549 | 0 | 0.01699 | 5.415601 | 0.17296 | 0.115929 | 0.164041 | 0 | 0 | 5 | 27 | 4 | 2 | 0 | 0.255136 | -5.908722 |
WSJJCWFXGXHMIA-UHFFFAOYSA-O | WSJJCWFXGXHMIA | C=CCc1ccccc1OCC(O)CN1CC[NH+](CCO)CC1 | geom_drugs | true | batch1 | -4.636228 | 0.251767 | 4.7133 | 5.82534 | 3.290656 | 1.154638 | 1 | 0.879541 | 0.434783 | 2 | 1.849683 | 0 | 0.047893 | 4.871304 | 0 | 0.096283 | 0.389933 | 1 | 0.97721 | 7 | 21 | 3 | 1 | 0 | 0.173447 | -4.636228 |
WSOOMQTXBYIEGX-UHFFFAOYSA-N | WSOOMQTXBYIEGX | CC(C)CCNc1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1 | geom_drugs | true | batch1 | -5.732974 | 0.242786 | 2.173815 | 3.059775 | 3.398054 | 1.077419 | 1 | 0.871403 | 0.73913 | 2 | 1.778622 | 0 | 0.025607 | 3.458886 | 0 | 0.05208 | 0.657174 | 0 | 0 | 7 | 17 | 8 | 4 | 1 | 0.668361 | -5.732974 |
WSWLYUWPLKLXKN-UHFFFAOYSA-N | WSWLYUWPLKLXKN | O=C(CSC1=NCCN1)NC(c1ccccc1)c1ccccc1 | geom_drugs | true | batch1 | -5.093089 | 0.224746 | 4.657969 | 5.168456 | 1.824307 | 1.068731 | 0.932899 | 0.84546 | 0.434783 | 1 | 2.042216 | 0 | 0.000011 | 9.088346 | 0.166714 | 0.130596 | 0.562331 | 0 | 0 | 2 | 16 | 1 | 1 | 0 | 0.177681 | -5.093089 |
WTGVPDIDMMMCKK-UHFFFAOYSA-N | WTGVPDIDMMMCKK | CC(CNC(=O)c1ccc(N)cc1)NC(=O)c1ccc(N)cc1 | geom_drugs | true | batch1 | -5.325029 | 0.242218 | 4.205084 | 5.021154 | 3.016138 | 1.050093 | 1 | 0.819517 | 0.521739 | 1 | 1.844339 | 0 | 0 | 3.490761 | 0.39406 | 0 | 0.741351 | 0 | 0 | 3 | 14 | 3 | 2 | 0.418667 | 0.167916 | -5.325029 |
WTHHLIICLUJSGW-CYVLTUHYSA-N | WTHHLIICLUJSGW | CCC12CN3CCN(CC(C3)/C1=N/NC(=O)c1ccncc1)C2 | geom_drugs | true | batch1 | -6.130041 | 0.282227 | 2.417993 | 3.020329 | 1.737213 | 1.052588 | 1 | 1 | 0.695652 | 0 | 2.163231 | 0 | 0.066927 | 3.165132 | 0.159977 | 0.133894 | 0.26629 | 0 | 0 | 10 | 30 | 4 | 1 | 0.009222 | 0.201581 | -6.130041 |
WTLDMICVEQSLHC-UHFFFAOYSA-N | WTLDMICVEQSLHC | O=C1CC(c2ccco2)CC(O)=C1C=NCCN1CCNCC1 | geom_drugs | true | batch1 | -6.841033 | 0.254986 | 0.616469 | 2.207269 | 3.372597 | 1.073606 | 1 | 1 | 0.695652 | 0 | 2.148456 | 0 | 0.00804 | 6.195992 | 0.299225 | 0.151641 | 1 | 0 | 0 | 4 | 21 | 4 | 3 | 0.200778 | 0.183879 | -6.841033 |
WTPAXDRULIZRDJ-UHFFFAOYSA-O | WTPAXDRULIZRDJ | CCC(Oc1ccc(Cl)cc1)C(=O)OC1CC2CCC(C1)[NH+]2C | geom_drugs | true | batch1 | -5.232099 | 0.284153 | 0.264896 | 1.872517 | 3.426294 | 1.127341 | 1 | 1 | 0.826087 | 0 | 2.153219 | 0 | 0.074975 | 3.52873 | 0.481273 | 0.077028 | 0.474008 | 0 | 0 | 7 | 30 | 4 | 3 | 0 | 0.316514 | -5.232099 |
WUHILZDUPLNMOU-UHFFFAOYSA-N | WUHILZDUPLNMOU | CC(C)CCN1CCN(Cc2c(F)cccc2Cl)CC1CCO | geom_drugs | true | batch1 | -6.859899 | 0.269963 | 2.846567 | 3.962574 | 2.656897 | 1.177032 | 1 | 1 | 0.652174 | 1 | 1.802162 | 0 | 0.066313 | 3.355242 | 0 | 0.133427 | 1 | 0 | 0 | 5 | 25 | 2 | 1 | 0 | 0.094954 | -6.859899 |
WUHUPHFONZEEKH-UHFFFAOYSA-N | WUHUPHFONZEEKH | Cn1c(N)c(C(=O)COC(=O)C2=COCCO2)c(=O)n(C)c1=O | geom_drugs | true | batch1 | -5.319126 | 0.269862 | 2.097882 | 3.412992 | 2.557055 | 0.964731 | 1 | 0.84546 | 0.652174 | 1 | 1.870751 | 0 | 0.043242 | 3.593296 | 0.414752 | 0.044947 | 0.945476 | 0 | 0 | 7 | 16 | 6 | 3 | 0.7185 | 0.267644 | -5.319126 |
WUIOZCDMFOQDPG-UHFFFAOYSA-N | WUIOZCDMFOQDPG | COc1cc(NC(=S)NN2CCN(C)CC2)cc(OC)c1OC | geom_drugs | true | batch1 | -4.41857 | 0.311338 | 2.440702 | 3.597786 | 2.281059 | 1.116387 | 1 | 0.823585 | 0.565217 | 0 | 2.223086 | 0 | 0.135119 | 3.056577 | 0.899158 | 0.135816 | 0.783561 | 1 | 0.749081 | 8 | 17 | 4 | 3 | 0 | 0.127808 | -4.41857 |
WUMQRJPCSGYRHG-UHFFFAOYSA-N | WUMQRJPCSGYRHG | CCN(CC)c1ccc(CNC23CN4CN(CN(C4)C2)C3)cc1 | geom_drugs | true | batch1 | -6.728091 | 0.265595 | 1.085889 | 2.486295 | 2.880691 | 1.126824 | 1 | 1 | 0.826087 | 1 | 1.895928 | 0 | 0.055947 | 1.376252 | 0.987948 | 0.128499 | 1 | 0 | 0 | 11 | 31 | 3 | 3 | 0 | 0.088488 | -6.728091 |
WUMVMOWJSRTZLC-UHFFFAOYSA-N | WUMVMOWJSRTZLC | CCC(C)(C)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1 | geom_drugs | true | batch1 | -4.549435 | 0.182628 | 4.647958 | 5.219168 | 1.321528 | 1.100846 | 0.767476 | 0.594163 | 0.434783 | 1 | 2.04637 | 0 | 0 | 3.407878 | 0 | 0 | 0.831778 | 0 | 0 | 1 | 10 | 3 | 1 | 0.129 | 0.190419 | -4.549435 |
WUNJROQRQGUTAD-UDWIEESQSA-N | WUNJROQRQGUTAD | Fc1ccc(N/N=C/c2ccc(N3CCOCC3)cc2)c(F)c1 | geom_drugs | true | batch1 | -5.538465 | 0.255635 | 0.431706 | 1.976747 | 3.319911 | 1.000774 | 1 | 0.918006 | 0.608696 | 0 | 2.195299 | 0 | 0 | 3.514535 | 0.570303 | 0 | 0.489235 | 0 | 0 | 1 | 16 | 3 | 0 | 0 | 0.146768 | -5.538465 |
WUXCIWVRVOPALZ-UHFFFAOYSA-N | WUXCIWVRVOPALZ | CC(C)(C)c1cc(CN(CCO)CCO)cc(C(C)(C)C)c1O | geom_drugs | true | batch1 | -4.014528 | 0.287708 | 4.128182 | 5.00133 | 1.978739 | 1.215427 | 1 | 0.901416 | 0.478261 | 1 | 2.056112 | 0 | 0.105919 | 3.483894 | 0.348931 | 0.108075 | 0.914249 | 0 | 0 | 5 | 20 | 3 | 3 | 0.049125 | 0.174316 | -4.014528 |
WUYMVPQVSJNPMM-UHFFFAOYSA-N | WUYMVPQVSJNPMM | Cc1ccc2c(CN3CCN(CCO)CC3)cc(=O)oc2c1C | geom_drugs | true | batch1 | -4.975939 | 0.265078 | 3.649096 | 3.262424 | 2.322512 | 1.086136 | 1 | 1 | 0.521739 | 1 | 1.863381 | 0 | 0.053401 | 4.570413 | 0.373762 | 0.0854 | 0.398296 | 0 | 0 | 8 | 23 | 3 | 2 | 0 | 0.14162 | -4.975939 |
WUZBYWWJJUUVDJ-UHFFFAOYSA-O | WUZBYWWJJUUVDJ | O=C(CC[NH+]1Cc2ccccc2C1)c1ccc2c(c1)OCCO2 | geom_drugs | true | batch1 | -5.890279 | 0.307833 | 0.648662 | 2.129667 | 3.410018 | 1.024115 | 1 | 1 | 0.608696 | 1 | 1.90294 | 0 | 0.142578 | 2.754772 | 0.747018 | 0.149822 | 1 | 0 | 0 | 6 | 22 | 2 | 3 | 0 | 0.169418 | -5.890279 |
WUZTXBIBTJXFIX-UHFFFAOYSA-N | WUZTXBIBTJXFIX | COC(=O)C1CCN(CC(=O)Nc2ccc(OC)c(Cl)c2)CC1 | geom_drugs | true | batch1 | -5.645096 | 0.231145 | 4.32544 | 4.903581 | 2.906033 | 1.085534 | 1 | 0.833314 | 0.521739 | 2 | 1.91518 | 0 | 0.000187 | 7.790521 | 0 | 0.072471 | 0.214884 | 0 | 0 | 4 | 15 | 3 | 2 | 0.065583 | 0.162846 | -5.645096 |
WVBLWCCUEQTIIH-UHFFFAOYSA-N | WVBLWCCUEQTIIH | CCCN1C2CCCC1CC(NC(=O)c1ccc(OC)cc1)C2 | geom_drugs | true | batch1 | -5.850715 | 0.255221 | 1.150597 | 2.660766 | 3.037869 | 1.129749 | 1 | 1 | 0.782609 | 0 | 2.268591 | 0 | 0.010732 | 5.69554 | 0 | 0.10183 | 0.520387 | 0 | 0 | 5 | 26 | 3 | 2 | 0 | 0.138984 | -5.850715 |
WVISDLWJTXHWIE-UHFFFAOYSA-N | WVISDLWJTXHWIE | COc1cc(NC(=S)NCCCN2CCOCC2)cc(OC)c1 | geom_drugs | true | batch1 | -4.996694 | 0.269475 | 1.678319 | 3.21202 | 2.771635 | 1.132129 | 1 | 1 | 0.652174 | 1 | 2.008987 | 0 | 0.064678 | 3.709087 | 0.28794 | 0.138014 | 0.269273 | 0 | 0 | 7 | 22 | 3 | 4 | 0 | 0.169935 | -4.996694 |
WVJVRIWVCPNCNN-UHFFFAOYSA-N | WVJVRIWVCPNCNN | CCOc1ccc(CN2CCN(CC3CC3)CC2CCO)cc1 | geom_drugs | true | batch1 | -6.02042 | 0.250905 | 1.79874 | 3.11286 | 2.638363 | 1.168373 | 1 | 1 | 0.695652 | 1 | 1.684576 | 0 | 0.023894 | 5.783497 | 0.196304 | 0.126753 | 0.424394 | 1 | 0.338329 | 8 | 28 | 3 | 3 | 0 | 0.145006 | -6.02042 |
WVQYDENZHZNGRL-FMIVXFBMSA-N | WVQYDENZHZNGRL | CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c1 | geom_drugs | true | batch1 | -6.002594 | 0.241715 | 3.296731 | 4.613305 | 2.904097 | 1.062767 | 1 | 1 | 0.478261 | 1 | 1.902143 | 0 | 0 | 9.612468 | 0 | 0 | 0.36928 | 0 | 0 | 4 | 21 | 1 | 1 | 0 | 0.14813 | -6.002594 |
WVSVFVJFBVZAKZ-UHFFFAOYSA-N | WVSVFVJFBVZAKZ | CN1CCN(c2cc(C(F)(F)F)nc(-c3ccccn3)n2)CC1 | geom_drugs | true | batch1 | -4.548037 | 0.27118 | 4.03948 | 4.537898 | 1.419955 | 0.980645 | 1 | 0.927359 | 0.478261 | 0 | 2.296058 | 0 | 0.029306 | 3.788043 | 0 | 0.063905 | 0.348932 | 0 | 0 | 4 | 21 | 3 | 1 | 0 | 0.119899 | -4.548037 |
WVXWVLDNRMVICQ-UHFFFAOYSA-N | WVXWVLDNRMVICQ | CC(C)(C)C(=O)NC(Nc1cccc2cccnc12)C(Cl)(Cl)Cl | geom_drugs | true | batch1 | -3.769266 | 0.250439 | 4.768364 | 4.860923 | 1.385596 | 1.124817 | 1 | 0.863326 | 0.478261 | 0 | 2.429136 | 0 | 0 | 5.385119 | 0.274703 | 0 | 0.880659 | 0 | 0 | 5 | 17 | 3 | 2 | 0 | 0.157325 | -3.769266 |
WVYMGYFXCGMDSU-UHFFFAOYSA-N | WVYMGYFXCGMDSU | CCCN1C2CCCC1CC(NC(=O)c1cccc(OC)c1)C2 | geom_drugs | true | batch1 | -5.864186 | 0.291682 | 1.10691 | 0.691014 | 2.747004 | 1.130609 | 1 | 1 | 0.73913 | 0 | 2.150039 | 0 | 0.091775 | 3.018046 | 0.897252 | 0.092537 | 0.592862 | 1 | 0.808478 | 10 | 25 | 3 | 2 | 0 | 0.157035 | -5.864186 |
WWBJQTJMEAUUSI-UHFFFAOYSA-N | WWBJQTJMEAUUSI | O=C(CN1CCC(NC(=O)C2CC2)CC1)Nc1cccc(F)c1 | geom_drugs | true | batch1 | -4.597704 | 0.251715 | 3.654308 | 4.622931 | 3.182121 | 1.062767 | 1 | 1 | 0.565217 | 0 | 2.209705 | 0 | 0 | 6.755727 | 0.08813 | 0 | 0.367998 | 0 | 0 | 4 | 25 | 3 | 1 | 0.0144 | 0.088456 | -4.597704 |
WWDFVTFOHIKJGN-UHFFFAOYSA-N | WWDFVTFOHIKJGN | CC1CC(C)CN(Cc2nc(N)nc(Nc3ccccc3)n2)C1 | geom_drugs | true | batch1 | -5.601739 | 0.236276 | 3.906728 | 3.757808 | 0.562491 | 1.080975 | 1 | 0.793573 | 0.565217 | 3 | 1.743685 | 0 | 0.033568 | 5.546302 | 0.459642 | 0.132933 | 1 | 0 | 0 | 12 | 14 | 4 | 3 | 0.221778 | 0.147162 | -5.601739 |
WWMAFULQBSWRDP-UHFFFAOYSA-N | WWMAFULQBSWRDP | CCOC(=O)C1CCCN(c2c(NCCC(C)C)c(=O)c2=O)C1 | geom_drugs | true | batch1 | -4.900405 | 0.247803 | 4.546444 | 3.350818 | -0.617983 | 1.120287 | 1 | 0.927359 | 0.478261 | 1 | 1.709213 | 0 | 0.016256 | 1.178927 | 0.744077 | 0.045134 | 1 | 0 | 0 | 9 | 21 | 3 | 3 | 0.130917 | 0.136545 | -4.900405 |
WWRPLVWTWTUOKJ-XDHOZWIPSA-O | WWRPLVWTWTUOKJ | C#CC[NH+](C)CC/C=C1\c2ccccc2CSc2ccccc21 | geom_drugs | true | batch1 | -2.877316 | 0.28626 | 4.077789 | 4.288174 | 1.124052 | 1.119713 | 1 | 0.992984 | 0.521739 | 1 | 2.052393 | 0 | 0.101701 | 4.185805 | 0.67604 | 0.12967 | 1 | 0 | 0 | 7 | 17 | 0 | 1 | 0 | 0.145386 | -2.877316 |
WWXFMWHVRFPDMU-UHFFFAOYSA-N | WWXFMWHVRFPDMU | OC(CCN1CCOCC1)(c1ccc(Cl)cc1)C1CCCCC1 | geom_drugs | true | batch1 | -5.273043 | 0.24174 | 4.319228 | 4.948519 | 1.748504 | 1.166681 | 1 | 1 | 0.521739 | 1 | 1.793373 | 0 | 0.003512 | 6.469405 | 0.123969 | 0.101664 | 0.414193 | 0 | 0 | 9 | 25 | 1 | 1 | 0 | 0.140719 | -5.273043 |
WWXPNMMWQNFNST-QBFSEMIESA-N | WWXPNMMWQNFNST | COc1ccc2c(c1)N(C)/C(=C1/SC(=S)N(NC(C)=O)C1=O)S2 | geom_drugs | true | batch1 | -6.273401 | 0.242568 | 0.174905 | 1.710896 | 3.339958 | 1.042695 | 1 | 0.867335 | 0.73913 | 1 | 1.96273 | 0 | 0 | 1.470366 | 0.76025 | 0 | 0.863722 | 1 | 0.423189 | 10 | 14 | 5 | 1 | 0.026111 | 0.166554 | -6.273401 |
WWYAKZXIENDHTK-UHFFFAOYSA-N | WWYAKZXIENDHTK | CC1CC(C)CN(CC(C)(C)NS(=O)(=O)c2ccc(Cl)cc2)C1 | geom_drugs | true | batch1 | -5.44937 | 0.263045 | 0.881773 | 2.228624 | 3.30237 | 1.186896 | 1 | 1 | 0.73913 | 0 | 2.160521 | 0 | 0.028778 | 4.273894 | 0 | 0.076788 | 0.655524 | 0 | 0 | 10 | 25 | 4 | 1 | 0 | 0.639376 | -5.44937 |
WXGIEEJDYYNQNE-UHFFFAOYSA-N | WXGIEEJDYYNQNE | CNc1cc(N2CCN(S(=O)(=O)N(C)C)CC2)ccc1[N+](=O)[O-] | geom_drugs | true | batch1 | -5.981617 | 0.251568 | 3.446548 | 4.744676 | 2.555778 | 1.067097 | 1 | 0.905484 | 0.565217 | 0 | 2.287159 | 0 | 0 | 8.238919 | 0 | 0 | 0.389476 | 0 | 0 | 4 | 22 | 5 | 1 | 0.361389 | 0.177353 | -5.981617 |
WXKKXAMHSBCZEU-KGENOOAVSA-N | WXKKXAMHSBCZEU | CC(C)(C)c1ccc(/C=N/NC(=S)NCc2ccccc2)cc1 | geom_drugs | true | batch1 | -4.837484 | 0.250357 | 1.2816 | 1.428792 | 2.861704 | 1.133677 | 1 | 0.893278 | 0.608696 | 0 | 2.122979 | 0 | 0 | 1.674119 | 0.919281 | 0 | 1 | 0 | 0 | 6 | 16 | 3 | 1 | 0 | 0.140117 | -4.837484 |
WXKWWESRYLDVBU-UHFFFAOYSA-N | WXKWWESRYLDVBU | O=C(Nc1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1 | geom_drugs | true | batch1 | -5.464203 | 0.264863 | 0.596694 | 1.823139 | 3.136568 | 1.044875 | 1 | 0.793573 | 0.565217 | 0 | 2.122997 | 0 | 0.027562 | 1.846826 | 0.590693 | 0.043563 | 0.388246 | 1 | 0.869763 | 6 | 14 | 4 | 2 | 0 | 0.328581 | -5.464203 |
WXRPZRRCMKHQOS-UHFFFAOYSA-N | WXRPZRRCMKHQOS | Cc1ccsc1CN(C)CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl | geom_drugs | true | batch1 | -5.532401 | 0.299192 | 1.076414 | 2.670282 | 2.849358 | 1.063656 | 1 | 1 | 0.695652 | 1 | 1.954546 | 0 | 0.127796 | 3.717609 | 0.551933 | 0.136649 | 1 | 0 | 0 | 5 | 19 | 4 | 2 | 0.172 | 0.104043 | -5.532401 |
WXVLRGPLNBFBRL-UHFFFAOYSA-N | WXVLRGPLNBFBRL | CN(NC(=O)c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl | geom_drugs | true | batch1 | -6.052756 | 0.262051 | 0.744654 | 1.780384 | 3.28612 | 0.987383 | 1 | 1 | 0.73913 | 0 | 2.224957 | 0 | 0.010948 | 3.70995 | 0.804266 | 0.011683 | 0.334494 | 0 | 0 | 7 | 20 | 4 | 0 | 0 | 0.29341 | -6.052756 |
WXYKNCSOMDQAAF-UHFFFAOYSA-N | WXYKNCSOMDQAAF | C=CCn1c(C)cc(C(=O)CSc2nnc(NC(C)C)s2)c1C | geom_drugs | true | batch1 | -5.382886 | 0.240272 | 1.359235 | 2.801028 | 3.296511 | 1.144946 | 1 | 0.819517 | 0.652174 | 1 | 1.894605 | 0 | 0 | 2.47885 | 0.622418 | 0 | 0.721837 | 0 | 0 | 1 | 14 | 4 | 1 | 0 | 0.148749 | -5.382886 |
WXZPPQXQHMGTNO-UHFFFAOYSA-N | WXZPPQXQHMGTNO | Nc1nc(Nc2ccccc2F)nc(N2CCCC2)c1[N+](=O)[O-] | geom_drugs | true | batch1 | -7.252314 | 0.26464 | 3.283554 | 4.341314 | 2.370517 | 0.961835 | 1 | 0.797642 | 0.652174 | 2 | 1.767104 | 0 | 0.052753 | 3.233314 | 0.464164 | 0.052767 | 1 | 0 | 0 | 7 | 16 | 7 | 3 | 0.732229 | 0.351729 | -7.252314 |
WYABXMGTTSCHJR-UHFFFAOYSA-N | WYABXMGTTSCHJR | CC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1cccc(C)c1C | geom_drugs | true | batch1 | -4.880689 | 0.241863 | 4.357163 | 5.091981 | 1.425823 | 1.058724 | 1 | 0.897347 | 0.478261 | 1 | 2.017974 | 0 | 0 | 7.211133 | 0.102405 | 0 | 0.526512 | 0 | 0 | 9 | 17 | 2 | 1 | 0.107056 | 0.18568 | -4.880689 |
WYLWWVBBCWZWLQ-UHFFFAOYSA-N | WYLWWVBBCWZWLQ | Cc1cccc(N2CCN(C(=O)c3c(Cl)cnn3C)CC2)c1C | geom_drugs | true | batch1 | -5.728849 | 0.268622 | 3.606015 | 4.559651 | 2.221371 | 1.082581 | 1 | 1 | 0.565217 | 0 | 2.326798 | 0 | 0.038868 | 3.763437 | 0 | 0.084158 | 0.492051 | 0 | 0 | 4 | 26 | 1 | 0 | 0 | 0.160834 | -5.728849 |
WYNIQCWRUUBCBD-UHFFFAOYSA-N | WYNIQCWRUUBCBD | Cc1cc(/C(N)=N/OC(=O)Nc2cccc(C(F)(F)F)c2)no1 | geom_drugs | true | batch1 | -4.685618 | 0.270076 | 0.554277 | 1.367556 | 3.371935 | 0.927484 | 1 | 0.715743 | 0.652174 | 1 | 1.992821 | 0 | 0.025834 | 2.709872 | 0.537608 | 0.027433 | 0.877531 | 0 | 0 | 5 | 11 | 6 | 1 | 0.610571 | 0.349084 | -4.685618 |
WYNSZOSOXLKGEO-UHFFFAOYSA-N | WYNSZOSOXLKGEO | CCCC1C2CN(C(C)=O)CC=C2C(C#N)=C(N)C1(C#N)C#N | geom_drugs | true | batch1 | -4.25703 | 0.218866 | 5.410301 | 4.747131 | 0.034268 | 1.053792 | 0.867228 | 0.749823 | 0.391304 | 0 | 2.229342 | 0 | 0 | 2.67614 | 0 | 0 | 0.732714 | 0 | 0 | 5 | 16 | 2 | 0 | 0.320556 | 0.387713 | -4.25703 |
WYUJXGSSSBJVHN-UHFFFAOYSA-N | WYUJXGSSSBJVHN | CC1CC(C)(C)NC(=S)N1CCCC(=O)Nc1ccc(Cl)cc1 | geom_drugs | true | batch1 | -6.229617 | 0.250194 | 0.26625 | 1.558776 | 3.205235 | 1.15871 | 1 | 1 | 0.782609 | 0 | 2.294297 | 0 | 0 | 2.258743 | 0.117831 | 0 | 0.874551 | 0 | 0 | 9 | 23 | 4 | 3 | 0 | 0.146979 | -6.229617 |
WYXCCDJTQMMJFW-UHFFFAOYSA-N | WYXCCDJTQMMJFW | COc1ccc([N+](=O)[O-])cc1C1NN=C(c2ccccc2O)S1 | geom_drugs | true | batch1 | -7.159355 | 0.248332 | 1.048479 | 2.672025 | 2.621475 | 0.978179 | 1 | 1 | 0.869565 | 1 | 1.993876 | 0 | 0 | 3.307669 | 0.491306 | 0 | 0.352017 | 0 | 0 | 6 | 22 | 4 | 2 | 0.352286 | 0.206641 | -7.159355 |
WZAKWURQSDFUQS-UHFFFAOYSA-N | WZAKWURQSDFUQS | N#CC1=C(N)Oc2cc3c(cc2C1c1ccc(Cl)cc1)OCO3 | geom_drugs | true | batch1 | -5.883444 | 0.251672 | 3.939664 | 3.318606 | 2.406001 | 0.957563 | 1 | 0.867335 | 0.565217 | 1 | 1.940555 | 0 | 0 | 2.317556 | 0.843504 | 0 | 0.699059 | 0 | 0 | 3 | 14 | 3 | 4 | 0.175 | 0.242817 | -5.883444 |
WZBUFYBYXKAATC-UHFFFAOYSA-N | WZBUFYBYXKAATC | Nc1ccccc1C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 | geom_drugs | true | batch1 | -6.52722 | 0.241872 | 2.479844 | 3.460758 | 2.66357 | 1.058495 | 1 | 1 | 0.652174 | 1 | 1.913791 | 0 | 0 | 4.817763 | 0.415465 | 0 | 0.793214 | 0 | 0 | 1 | 24 | 2 | 3 | 0.054667 | 0.159968 | -6.52722 |
WZKPZLPYKLGSGZ-UHFFFAOYSA-N | WZKPZLPYKLGSGZ | CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1 | geom_drugs | true | batch1 | -5.292644 | 0.246361 | 2.446285 | 3.445287 | 1.874649 | 1.190194 | 1 | 0.92329 | 0.521739 | 2 | 1.770592 | 0 | 0.036165 | 5.441521 | 0.583523 | 0.127 | 1 | 0 | 0 | 11 | 19 | 2 | 3 | 0 | 0.294613 | -5.292644 |
WZTRFZMCHBAZNP-UHFFFAOYSA-N | WZTRFZMCHBAZNP | C=CCN1C(=Nc2cccnc2)SCC1(O)c1ccc(C)cc1 | geom_drugs | true | batch1 | -6.19156 | 0.251526 | 2.713686 | 3.389744 | 1.905434 | 1.068416 | 1 | 1 | 0.73913 | 0 | 2.217512 | 0 | 0 | 5.045111 | 0 | 0 | 0.337645 | 0 | 0 | 8 | 27 | 3 | 2 | 0 | 0.326501 | -6.19156 |
WZVYKSULRNVZPV-UHFFFAOYSA-N | WZVYKSULRNVZPV | CCc1nc(NC2CCCCC2)c(C#N)c2c1COC(C)(C)C2 | geom_drugs | true | batch1 | -4.527065 | 0.250443 | 5.029315 | 5.820003 | 1.803882 | 1.124416 | 1 | 0.901416 | 0.434783 | 0 | 2.127061 | 0 | 0 | 4.654573 | 0 | 0 | 0.728003 | 0 | 0 | 4 | 20 | 2 | 1 | 0 | 0.158911 | -4.527065 |
WZWKTLYYSCPGSV-UHFFFAOYSA-N | WZWKTLYYSCPGSV | CC1=C(C)CC(C(=O)NC2CCN(C(C)C)CC2)C(C(=O)O)C1 | geom_drugs | true | batch1 | -6.231234 | 0.2966 | 0.341479 | 1.744128 | 3.395062 | 1.156731 | 1 | 1 | 0.782609 | 0 | 2.205384 | 0 | 0.103102 | 3.988107 | 0.303664 | 0.120422 | 0.521039 | 0 | 0 | 8 | 29 | 5 | 4 | 0.160667 | 0.300569 | -6.231234 |
XAAHYCZXFPSKKT-JZJYNLBNSA-N | XAAHYCZXFPSKKT | COC(=O)/C(=N/Nc1ccccc1)N1CCCc2ccccc21 | geom_drugs | true | batch1 | -4.668863 | 0.235 | 3.869348 | 2.638376 | 1.055508 | 1.032229 | 0.882423 | 0.671993 | 0.434783 | 0 | 2.197324 | 0 | 0.024991 | 4.77101 | 0.661122 | 0.046319 | 0.216984 | 1 | 0.483661 | 11 | 13 | 3 | 2 | 0 | 0.142778 | -4.668863 |
XACMCRDOIWGKAT-UHFFFAOYSA-N | XACMCRDOIWGKAT | CC(C)CCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1 | geom_drugs | true | batch1 | -7.74435 | 0.254706 | 2.267195 | 3.40095 | 2.288045 | 1.104573 | 1 | 1 | 0.73913 | 2 | 1.739967 | 0 | 0.053351 | 3.179444 | 0.486259 | 0.053357 | 1 | 0 | 0 | 10 | 23 | 7 | 3 | 0.732229 | 0.170058 | -7.74435 |
XADHSRFALGIDAW-UHFFFAOYSA-N | XADHSRFALGIDAW | Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NN)cc1 | geom_drugs | true | batch1 | -4.856899 | 0.231826 | 1.774677 | 3.25413 | 2.55623 | 1.059699 | 1 | 0.919222 | 0.695652 | 2 | 1.695414 | 0 | 0 | 4.117503 | 0 | 0 | 0.471614 | 0 | 0 | 8 | 17 | 5 | 0 | 0.573472 | 0.519705 | -4.856899 |
XAFCDVVTUZRLTJ-JYRVWZFOSA-O | XAFCDVVTUZRLTJ | COc1cc2c(cc1Cl)/C(=C\CC[NH+](C)C)c1ccccc1S2 | geom_drugs | true | batch1 | -4.623167 | 0.251043 | 4.227434 | 4.879028 | 1.577525 | 1.125477 | 0.815461 | 0.759552 | 0.391304 | 0 | 2.122412 | 0 | 0.103878 | 4.239015 | 0.633387 | 0.136062 | 1 | 0 | 0 | 8 | 14 | 1 | 2 | 0 | 0.306275 | -4.623167 |
XAGMUUZPGZWTRP-UHFFFAOYSA-O | XAGMUUZPGZWTRP | CC1COc2c(C3([NH3+])CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | geom_drugs | true | batch1 | -3.59625 | 0.183699 | 5.318496 | 5.620196 | 1.105151 | 0.971814 | 0.697736 | 0.468514 | 0.434783 | 0 | 2.348279 | 0 | 0 | 4.118968 | 0 | 0 | 0.639095 | 0 | 0 | 1 | 7 | 4 | 3 | 0.401889 | 0.107245 | -3.59625 |
XAGMUUZPGZWTRP-ZETCQYMHSA-O | XAGMUUZPGZWTRP | C[C@H]1COc2c(C3([NH3+])CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | geom_drugs | true | batch1 | -3.59625 | 0.18362 | 5.318496 | 5.620196 | 1.105151 | 0.97233 | 0.697736 | 0.468514 | 0.434783 | 0 | 2.348279 | 0 | 0 | 4.118968 | 0 | 0 | 0.639095 | 0 | 0 | 1 | 7 | 4 | 3 | 0.401889 | 0.107245 | -3.59625 |
XAHZYJGMXUKMTQ-UHFFFAOYSA-O | XAHZYJGMXUKMTQ | CCCc1ccc(OCC(O)CN2CC[NH+](CCO)CC2)cc1 | geom_drugs | true | batch1 | -5.845241 | 0.25976 | 2.031622 | 1.674322 | 1.826181 | 1.177778 | 1 | 1 | 0.695652 | 1 | 1.788062 | 0 | 0.043645 | 5.257741 | 0.619151 | 0.125797 | 0.242193 | 0 | 0 | 9 | 27 | 3 | 4 | 0 | 0.212897 | -5.845241 |
XAJISTAXNYCZOL-UHFFFAOYSA-O | XAJISTAXNYCZOL | CCCS(=O)(=O)N1CC[NH+](Cc2ccccc2C(F)(F)F)CC1 | geom_drugs | true | batch1 | -5.305907 | 0.252593 | 2.997222 | 4.213098 | 2.34911 | 1.075756 | 1 | 1 | 0.565217 | 0 | 2.349263 | 0 | 0.002856 | 6.149446 | 0.079548 | 0.050264 | 0.571371 | 0 | 0 | 3 | 24 | 4 | 1 | 0 | 0.227018 | -5.305907 |
XAOXZEXNAMPSNP-UHFFFAOYSA-N | XAOXZEXNAMPSNP | COc1ccc(C(=O)NC(=S)N2CC(C)OC(C)C2)cc1OC | geom_drugs | true | batch1 | -4.157748 | 0.250832 | 5.144087 | 3.413268 | -0.612751 | 1.096717 | 1 | 0.827654 | 0.434783 | 0 | 2.21984 | 0 | 0 | 5.158316 | 0.552888 | 0 | 0.469832 | 0 | 0 | 13 | 19 | 3 | 4 | 0.00025 | 0.234658 | -4.157748 |
XAQXJZRVHJUEEH-UHFFFAOYSA-O | XAQXJZRVHJUEEH | OCC[NH+](CC#CC(O)(c1ccccc1)C1CCCC1)CCO | geom_drugs | true | batch1 | -5.046673 | 0.230245 | 3.441166 | 3.833319 | 1.363821 | 1.149362 | 1 | 1 | 0.565217 | 2 | 1.735655 | 0 | 0 | 3.601259 | 0.76816 | 0 | 1 | 2 | 1.644463 | 10 | 21 | 3 | 3 | 0.064125 | 0.254514 | -5.046673 |
XAWJCQBENLYXHC-UHFFFAOYSA-N | XAWJCQBENLYXHC | N/C(=N\OC(=O)Nc1ccccc1)c1cccc(C(F)(F)F)c1 | geom_drugs | true | batch1 | -5.880113 | 0.272588 | 4.246448 | 4.268257 | 1.659821 | 0.946695 | 0.994815 | 0.84588 | 0.565217 | 0 | 2.142389 | 0 | 0.02233 | 4.163091 | 0.356686 | 0.028158 | 0.968237 | 0 | 0 | 3 | 14 | 2 | 1 | 0.1114 | 0.573469 | -5.880113 |
XAXMZGNTLXTTJS-UHFFFAOYSA-N | XAXMZGNTLXTTJS | Cc1onc(-c2ccccc2)c1C(=O)NCCN1CCOCC1 | geom_drugs | true | batch1 | -5.276099 | 0.29004 | 1.680717 | 2.83937 | 2.206705 | 1.05319 | 1 | 1 | 0.73913 | 1 | 2.089233 | 0 | 0.106568 | 3.729904 | 0.625923 | 0.114318 | 1 | 0 | 0 | 10 | 19 | 5 | 4 | 0.105556 | 0.377999 | -5.276099 |
XBEGHOJSORGYEB-UHFFFAOYSA-N | XBEGHOJSORGYEB | COc1cccc(OC)c1C(=O)NC(=S)NCc1cccnc1 | geom_drugs | true | batch1 | -4.723699 | 0.204202 | 5.000256 | 4.905403 | 1.497526 | 1.044387 | 0.846871 | 0.671993 | 0.391304 | 1 | 1.965941 | 0 | 0 | 6.570536 | 0.329678 | 0 | 0.240685 | 0 | 0 | 5 | 13 | 2 | 3 | 0.069333 | 0.289082 | -4.723699 |
XBJNPRDMMHISSS-UHFFFAOYSA-O | XBJNPRDMMHISSS | CCc1cccc(CC)c1NC(=O)C[n+]1cccc(C(N)=O)c1 | geom_drugs | true | batch1 | -6.316136 | 0.221283 | 2.175935 | 2.189615 | 2.745967 | 1.076674 | 1 | 1 | 0.695652 | 3 | 1.876789 | 0 | 0 | 2.742267 | 0.264908 | 0 | 1 | 0 | 0 | 12 | 20 | 5 | 2 | 0.267833 | 0.193442 | -6.316136 |
XBSYMZDMKDGCCA-UHFFFAOYSA-N | XBSYMZDMKDGCCA | O=C1C2(c3ccccc3)CN3CN(C2)CC1(c1ccccc1)C3 | geom_drugs | true | batch1 | -3.919708 | 0.24823 | 4.319398 | 5.008592 | 1.850522 | 1.02076 | 0.97513 | 0.919222 | 0.478261 | 0 | 2.317901 | 0 | 0.00119 | 7.275011 | 0.082804 | 0.151174 | 0.405885 | 0 | 0 | 5 | 17 | 1 | 0 | 0 | 0.126193 | -3.919708 |
XBTBHSBTLSZTCX-WOJGMQOQSA-N | XBTBHSBTLSZTCX | O=C(N/N=C/c1ccc(N2CCOCC2)o1)c1cccc(F)c1 | geom_drugs | true | batch1 | -5.591626 | 0.247058 | 2.104709 | 3.396834 | 2.131662 | 0.987928 | 1 | 0.997052 | 0.652174 | 1 | 1.820498 | 0 | 0 | 4.840206 | 0.534711 | 0 | 0.496919 | 0 | 0 | 7 | 19 | 5 | 3 | 0.098194 | 0.148363 | -5.591626 |
XBTJULWXKVADQN-UHFFFAOYSA-N | XBTJULWXKVADQN | CCc1ccc(NC(=S)N2CCNC(=O)C2CC(=O)OC)cc1 | geom_drugs | true | batch1 | -5.224984 | 0.252646 | 3.850801 | 3.670702 | 0.914606 | 1.090007 | 1 | 1 | 0.521739 | 0 | 2.194886 | 0 | 0.00374 | 6.330661 | 0.576112 | 0.043356 | 0.243277 | 0 | 0 | 11 | 21 | 2 | 3 | 0.059278 | 0.201076 | -5.224984 |
XBTNJFMNSLNQLH-UHFFFAOYSA-N | XBTNJFMNSLNQLH | Oc1c(CN2CCCC(C(F)(F)F)C2)cc(Cl)c2ccccc12 | geom_drugs | true | batch1 | -5.634683 | 0.258222 | 3.968701 | 4.955479 | 1.705154 | 1.017405 | 1 | 1 | 0.565217 | 1 | 1.931312 | 0 | 0.031238 | 2.941102 | 0 | 0.063532 | 0.199992 | 0 | 0 | 5 | 22 | 1 | 1 | 0 | 0.081468 | -5.634683 |
XBVINISZBXHUEW-UHFFFAOYSA-N | XBVINISZBXHUEW | COc1ccc(/C(N)=N/OC(=O)c2cccc([N+](=O)[O-])c2)cc1 | geom_drugs | true | batch1 | -5.066339 | 0.262247 | 4.371327 | 5.071558 | 2.373549 | 0.965763 | 1 | 0.771698 | 0.521739 | 0 | 2.161707 | 0 | 0.004481 | 6.265063 | 0.417069 | 0.046923 | 0.589941 | 0 | 0 | 3 | 15 | 4 | 3 | 0.475417 | 0.508376 | -5.066339 |
XCBITDWNYGMMMX-UHFFFAOYSA-N | XCBITDWNYGMMMX | CC(=O)NC(=S)Nc1ccc(NC(=O)c2cccnc2Cl)cc1 | geom_drugs | true | batch1 | -4.844236 | 0.243833 | 1.614641 | 1.425831 | 3.384032 | 1.02185 | 1 | 0.693868 | 0.565217 | 1 | 2.072007 | 0 | 0 | 3.407815 | 0.635716 | 0 | 0.730365 | 0 | 0 | 5 | 12 | 4 | 3 | 0.256889 | 0.087009 | -4.844236 |
XCEPWIOAHYKZKV-UHFFFAOYSA-N | XCEPWIOAHYKZKV | Fc1ccccc1NC(=S)NNc1ncc(C(F)(F)F)cc1Cl | geom_drugs | true | batch1 | -6.070178 | 0.265678 | 0.8129 | 2.530097 | 2.931781 | 0.9639 | 1 | 1 | 0.782609 | 0 | 2.150752 | 0 | 0.011407 | 3.496139 | 0.729846 | 0.01166 | 0.608702 | 0 | 0 | 4 | 16 | 4 | 1 | 0 | 0.202855 | -6.070178 |
XCIRRSUVDOJPJO-UHFFFAOYSA-N | XCIRRSUVDOJPJO | CCN(CC)c1ccc(C=Nc2ccc(N(C)C)cc2)c(O)c1 | geom_drugs | true | batch1 | -6.406758 | 0.259946 | 3.865521 | 4.787183 | 2.869574 | 1.112545 | 1 | 0.949234 | 0.478261 | 1 | 1.741187 | 0 | 0.04303 | 4.331875 | 0 | 0.118549 | 0.337998 | 0 | 0 | 6 | 20 | 2 | 2 | 0 | 0.286703 | -6.406758 |
XCMZYSTUIOIWMV-UHFFFAOYSA-N | XCMZYSTUIOIWMV | O=C1CN(C(=O)CNCc2ccc(Cl)cc2)c2ccccc2N1 | geom_drugs | true | batch1 | -5.56536 | 0.253705 | 2.565937 | 3.49174 | 1.881747 | 1.023656 | 1 | 1 | 0.652174 | 0 | 2.265791 | 0 | 0 | 4.842405 | 0.623444 | 0 | 1 | 0 | 0 | 6 | 21 | 3 | 2 | 0.0144 | 0.160699 | -5.56536 |
XCQACRDLJFXDJC-UHFFFAOYSA-N | XCQACRDLJFXDJC | COCC1CCN(Cc2cn[nH]c2-c2ccc(OC)cc2F)C1 | geom_drugs | true | batch1 | -6.260619 | 0.247179 | 2.554513 | 3.609932 | 2.958797 | 1.058695 | 1 | 1 | 0.652174 | 1 | 1.771228 | 0 | 0.01181 | 5.827024 | 0 | 0.132614 | 0.734376 | 0 | 0 | 7 | 19 | 3 | 2 | 0 | 0.132807 | -6.260619 |
XCTYCHCUFZVFGC-UHFFFAOYSA-N | XCTYCHCUFZVFGC | C=CCOc1c(Cl)cc(CNc2ccc(C)c(Cl)c2)cc1OC | geom_drugs | true | batch1 | -5.486784 | 0.240591 | 3.835349 | 4.840236 | 3.239504 | 1.111943 | 1 | 0.984906 | 0.478261 | 1 | 1.732967 | 0 | 0 | 7.577044 | 0 | 0 | 0.825593 | 0 | 0 | 8 | 19 | 1 | 1 | 0 | 0.218291 | -5.486784 |
XCXPRJGBPWTHNE-UHFFFAOYSA-N | XCXPRJGBPWTHNE | Nc1ccc(C(=O)NCCCSc2ccccc2)cc1[N+](=O)[O-] | geom_drugs | true | batch1 | -4.977587 | 0.212523 | 4.607624 | 3.93398 | 1.058787 | 1.048086 | 0.880858 | 0.594163 | 0.478261 | 1 | 2.037695 | 0 | 0 | 2.688227 | 0 | 0 | 0.452206 | 0 | 0 | 11 | 10 | 4 | 2 | 0.425111 | 0.227092 | -4.977587 |
XDEOGBGTRRBYQC-UHFFFAOYSA-N | XDEOGBGTRRBYQC | CCCN1CCC(NC(=O)Nc2cccc3ccccc23)CC1 | geom_drugs | true | batch1 | -4.931833 | 0.260891 | 1.399021 | 3.009302 | 2.671404 | 1.095111 | 1 | 1 | 0.652174 | 0 | 2.448533 | 0 | 0.022288 | 0.957878 | 0.911233 | 0.078321 | 1 | 0 | 0 | 7 | 23 | 4 | 3 | 0 | 0.141785 | -4.931833 |
XDLBZEJMMGXJNB-UHFFFAOYSA-N | XDLBZEJMMGXJNB | CS(=O)(=O)c1ccc(N2CCN(C3CC(=O)NC3=O)CC2)cc1 | geom_drugs | true | batch1 | -6.062737 | 0.316901 | 1.168146 | 1.543604 | 2.87803 | 1.04 | 1 | 1 | 0.652174 | 0 | 2.310536 | 0 | 0.142652 | 3.124887 | 0.760862 | 0.142854 | 0.449861 | 0 | 0 | 8 | 25 | 3 | 2 | 0.191357 | 0.163203 | -6.062737 |
XDMWKFOUIVOEDL-ATVHPVEESA-N | XDMWKFOUIVOEDL | CN1/C(=C\C(=O)Nc2ccc(Br)cc2)C(C)(C)c2ccccc21 | geom_drugs | true | batch1 | -6.399825 | 0.241089 | 2.082663 | 2.983454 | 2.911836 | 1.084358 | 1 | 1 | 0.695652 | 1 | 1.950078 | 0 | 0 | 4.078989 | 0.278382 | 0 | 0.507142 | 0 | 0 | 14 | 27 | 3 | 2 | 0 | 0.238414 | -6.399825 |
XDMZOYCQHFMJMC-UHFFFAOYSA-N | XDMZOYCQHFMJMC | CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1 | geom_drugs | true | batch1 | -5.42142 | 0.251365 | 0.66157 | 1.201142 | 2.933642 | 1.07372 | 1 | 1 | 0.695652 | 0 | 2.225079 | 0 | 0 | 2.674353 | 0 | 0 | 0.826411 | 0 | 0 | 6 | 21 | 5 | 1 | 0.398929 | 0.16575 | -5.42142 |
XDOWPDHXYFHVDB-REZTVBANSA-N | XDOWPDHXYFHVDB | CC(C)(C)c1nnc(N/N=C/c2cc(Br)ccc2O)n(N)c1=O | geom_drugs | true | batch1 | -6.192335 | 0.228631 | 2.818181 | 3.898443 | 2.819595 | 1.052961 | 0.98615 | 0.693868 | 0.521739 | 2 | 1.763665 | 0 | 0 | 6.868239 | 0.18957 | 0 | 0.42624 | 0 | 0 | 1 | 12 | 4 | 2 | 0.486833 | 0.160727 | -6.192335 |
XECJTWCTFZJGFW-UHFFFAOYSA-N | XECJTWCTFZJGFW | CCOC(=O)c1c(N)c(C#N)nn1-c1ccccc1C(=O)OC | geom_drugs | true | batch1 | -3.750455 | 0.185075 | 5.044968 | 4.126278 | 1.314881 | 0.97729 | 0.666678 | 0.368809 | 0.391304 | 0 | 2.143468 | 0 | 0.022106 | 4.948208 | 0.718295 | 0.047462 | 0.756059 | 0 | 0 | 4 | 5 | 4 | 3 | 0.501917 | 0.582374 | -3.750455 |
XFYWTKXMRZBBIT-UHFFFAOYSA-N | XFYWTKXMRZBBIT | Cc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)cc1F | geom_drugs | true | batch1 | -5.808042 | 0.22893 | 3.703892 | 2.87365 | 1.555376 | 1.019756 | 0.939773 | 0.796426 | 0.478261 | 1 | 2.034541 | 0 | 0 | 3.057673 | 0.666896 | 0 | 0.572397 | 1 | 0.476983 | 6 | 15 | 2 | 2 | 0 | 0.168021 | -5.808042 |
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