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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
VMGPKFZLECKZKS-UHFFFAOYSA-N | VMGPKFZLECKZKS | CC1(C)CC(=O)C2=C(C1)NCN(Cc1ccc3c(c1)OCO3)C2 | geom_drugs | true | batch1 | -6.238246 | 0.242379 | 2.796765 | 3.398898 | 1.922755 | 1.046566 | 1 | 1 | 0.652174 | 1 | 1.961213 | 0 | 0 | 3.908943 | 0.786988 | 0 | 1 | 0 | 0 | 6 | 21 | 4 | 4 | 0 | 0.124323 | -6.238246 |
VMILMBVKUUHGQE-UHFFFAOYSA-N | VMILMBVKUUHGQE | Cc1cc(C)c(NC(=S)NCCCSC2CCCCC2)c(C)c1 | geom_drugs | true | batch1 | -5.032194 | 0.240026 | 3.347396 | 4.622663 | 3.30591 | 1.235211 | 1 | 1 | 0.565217 | 1 | 1.97113 | 0 | 0 | 4.048066 | 0 | 0 | 0.344979 | 0 | 0 | 10 | 22 | 2 | 1 | 0 | 0.13864 | -5.032194 |
VMLGUIRJVNAVEN-UHFFFAOYSA-N | VMLGUIRJVNAVEN | COc1ccc2[nH]c(C)c(C(=O)CN3CC(C)OC(C)C3)c2c1 | geom_drugs | true | batch1 | -5.734593 | 0.241026 | 0.546829 | 1.746512 | 3.243176 | 1.087082 | 1 | 1 | 0.782609 | 1 | 1.816213 | 0 | 0 | 1.439546 | 0.560871 | 0 | 1 | 0 | 0 | 13 | 25 | 3 | 3 | 0 | 0.210957 | -5.734593 |
VMOCLEWAYVQFIP-UHFFFAOYSA-N | VMOCLEWAYVQFIP | Nn1c(SCC(=O)NC2CCCC2)nnc1-c1ccccc1F | geom_drugs | true | batch1 | -7.305491 | 0.22283 | 3.584132 | 4.371364 | 3.33389 | 1.037735 | 1 | 0.744539 | 0.565217 | 3 | 1.767463 | 0 | 0 | 7.88386 | 0 | 0 | 0.639604 | 0 | 0 | 6 | 13 | 4 | 1 | 0.287 | 0.237422 | -7.305491 |
VMWKJPSTEGLDAW-RVDMUPIBSA-N | VMWKJPSTEGLDAW | CC/C(C)=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] | geom_drugs | true | batch1 | -3.229997 | 0.244862 | 4.91531 | 5.570864 | 1.409288 | 1.06228 | 0.97252 | 0.823585 | 0.434783 | 0 | 2.342228 | 0 | 0 | 5.375123 | 0.332353 | 0 | 0.576301 | 0 | 0 | 4 | 16 | 2 | 0 | 0.187125 | 0.165689 | -3.229997 |
VNASBOLHKIJHSV-UHFFFAOYSA-N | VNASBOLHKIJHSV | OCCC1CN(CC2CCCCC2)CCN1CC1CCCCC1 | geom_drugs | true | batch1 | -5.212019 | 0.256192 | 3.499 | 3.958175 | 1.30003 | 1.245878 | 1 | 1 | 0.565217 | 1 | 1.813447 | 0 | 0.035941 | 4.912241 | 0.444608 | 0.0748 | 0.783206 | 0 | 0 | 9 | 31 | 2 | 1 | 0 | 0.054794 | -5.212019 |
VNHXWLBWLGSEEM-UHFFFAOYSA-N | VNHXWLBWLGSEEM | CN1CCN(C(=O)Cn2c(C(F)(F)F)nc3ccccc32)CC1 | geom_drugs | true | batch1 | -4.665408 | 0.270818 | 3.224453 | 4.211052 | 1.904692 | 0.988846 | 1 | 1 | 0.608696 | 0 | 2.297109 | 0 | 0.030825 | 2.918263 | 0 | 0.062885 | 1 | 0 | 0 | 11 | 24 | 4 | 2 | 0 | 0.172149 | -4.665408 |
VNIFGWKSPUGNSS-UHFFFAOYSA-N | VNIFGWKSPUGNSS | CCc1ccccc1NC(=S)N1CCNC(=O)C1CC(=O)OC | geom_drugs | true | batch1 | -4.146737 | 0.215804 | 5.193083 | 6.061833 | 3.307816 | 1.08757 | 0.859137 | 0.771698 | 0.391304 | 0 | 2.100168 | 0 | 0.000008 | 8.811115 | 0 | 0.044093 | 0.73582 | 0 | 0 | 3 | 15 | 1 | 0 | 0.029639 | 0.207127 | -4.146737 |
VNIJAFIUIFNBPP-UHFFFAOYSA-N | VNIJAFIUIFNBPP | CCc1c(C)nc(N2CCN(c3ccc(Cl)cc3)CC2)[nH]c1=O | geom_drugs | true | batch1 | -6.757081 | 0.241203 | 1.867409 | 3.099766 | 2.359128 | 1.079713 | 1 | 1 | 0.652174 | 1 | 1.817561 | 0 | 0 | 4.615873 | 0.611847 | 0 | 0.550076 | 0 | 0 | 7 | 23 | 4 | 2 | 0 | 0.149447 | -6.757081 |
VNLJKDIKAVYCCM-UHFFFAOYSA-N | VNLJKDIKAVYCCM | O=C(NC(=S)N1CCN(C2CCCCC2)CC1)c1ccccc1 | geom_drugs | true | batch1 | -5.143217 | 0.293181 | 4.223689 | 4.985625 | 3.178656 | 1.126509 | 1 | 1 | 0.521739 | 0 | 2.547266 | 0 | 0.09502 | 2.345689 | 0.763576 | 0.11404 | 1 | 0 | 0 | 4 | 29 | 2 | 1 | 0 | 0.097511 | -5.143217 |
VNNYASBHZWEYAF-UHFFFAOYSA-N | VNNYASBHZWEYAF | Fc1ccccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 | geom_drugs | true | batch1 | -6.883677 | 0.309311 | 3.354349 | 3.995823 | 1.959741 | 1.012817 | 1 | 1 | 0.565217 | 0 | 2.420638 | 0 | 0.12173 | 3.980612 | 0.486021 | 0.141761 | 1 | 0 | 0 | 6 | 23 | 2 | 2 | 0 | 0.1387 | -6.883677 |
VNPXLRLOYWTKEC-UHFFFAOYSA-N | VNPXLRLOYWTKEC | CS(=O)(=O)NN1C(=O)c2ccccc2NC1c1ccccc1F | geom_drugs | true | batch1 | -5.984907 | 0.247531 | 3.455542 | 4.214878 | 1.849518 | 0.984143 | 1 | 0.793573 | 0.608696 | 1 | 1.91028 | 0 | 0 | 3.692411 | 0.286789 | 0 | 0.777158 | 0 | 0 | 6 | 14 | 4 | 1 | 0.205667 | 0.288046 | -5.984907 |
VNRSRVXFGIQMBW-UHFFFAOYSA-N | VNRSRVXFGIQMBW | CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2)CC1 | geom_drugs | true | batch1 | -5.944349 | 0.251766 | 3.792845 | 2.844096 | 0.442594 | 1.10552 | 1 | 0.953303 | 0.521739 | 2 | 1.939 | 0 | 0.04685 | 3.449963 | 0 | 0.095176 | 0.711861 | 0 | 0 | 11 | 22 | 4 | 4 | 0.118556 | 0.177495 | -5.944349 |
VOHPEEXBMNNPHG-YPKPFQOOSA-N | VOHPEEXBMNNPHG | COc1ccccc1Oc1ccc(N/C=C2/CCCC2=O)cc1 | geom_drugs | true | batch1 | -6.781432 | 0.2679 | 0.55951 | 2.123401 | 3.014199 | 1.03157 | 1 | 1 | 0.869565 | 1 | 1.837305 | 0 | 0.054916 | 4.373833 | 0.060501 | 0.154999 | 0.135156 | 0 | 0 | 7 | 24 | 4 | 2 | 0 | 0.206175 | -6.781432 |
VOOHISAXFJDCGE-UHFFFAOYSA-N | VOOHISAXFJDCGE | CC1(C)CC(CCC(=O)NC(=S)Nc2ccccc2Cl)C(=O)O1 | geom_drugs | true | batch1 | -5.359824 | 0.242288 | 5.152539 | 5.426511 | 3.062209 | 1.09557 | 1 | 0.927359 | 0.434783 | 2 | 2.017198 | 0 | 0.025411 | 1.702478 | 0.418166 | 0.044515 | 0.66887 | 0 | 0 | 8 | 21 | 2 | 3 | 0.049533 | 0.188595 | -5.359824 |
VOOQHYHDUANLDB-YBFXNURJSA-N | VOOQHYHDUANLDB | O=C(CNc1ccccc1)N/N=C/c1ccc2c(c1)OCCO2 | geom_drugs | true | batch1 | -4.925496 | 0.245364 | 0.823087 | 2.243234 | 3.178004 | 1.003527 | 1 | 0.893278 | 0.608696 | 1 | 1.859267 | 0 | 0 | 1.68373 | 0.538008 | 0 | 1 | 1 | 0.995717 | 6 | 16 | 4 | 2 | 0.132778 | 0.216782 | -4.925496 |
VOPFQJOEZVZZEQ-UHFFFAOYSA-N | VOPFQJOEZVZZEQ | CN1CCN(CCP(=O)(c2ccccc2)c2ccccc2)CC1 | geom_drugs | true | batch1 | -4.052519 | 0.281128 | 3.037101 | 4.096103 | 2.124557 | 1.14162 | 1 | 1 | 0.521739 | 0 | 2.381131 | 0 | 0.068518 | 1.531952 | 0.954436 | 0.137372 | 1 | 0 | 0 | 7 | 24 | 3 | 2 | 0 | 0.132875 | -4.052519 |
VORHNHLKAWILNF-UHFFFAOYSA-N | VORHNHLKAWILNF | CN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccs2)cc1 | geom_drugs | true | batch1 | -4.781529 | 0.251572 | 3.972553 | 4.716435 | 2.207283 | 1.066982 | 1 | 0.849529 | 0.565217 | 0 | 2.498076 | 0 | 0 | 1.970044 | 0.132374 | 0 | 0.810426 | 0 | 0 | 7 | 18 | 4 | 1 | 0.205667 | 0.141144 | -4.781529 |
VOSQYSATOBJONB-UHFFFAOYSA-O | VOSQYSATOBJONB | C[NH+](C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1 | geom_drugs | true | batch1 | -4.902858 | 0.236827 | 4.313328 | 4.430639 | 1.254439 | 1.183599 | 0.945165 | 0.945165 | 0.434783 | 1 | 1.712775 | 0 | 0.023183 | 5.847148 | 0.548058 | 0.133655 | 1 | 0 | 0 | 6 | 18 | 0 | 2 | 0 | 0.149168 | -4.902858 |
VOUGKYHXXDFZTI-UHFFFAOYSA-N | VOUGKYHXXDFZTI | COc1ccc(NC(=O)Cn2nnc(C(N)=O)c2N)c(OC)c1 | geom_drugs | true | batch1 | -5.096074 | 0.247673 | 2.761652 | 3.83485 | 2.261887 | 0.983054 | 1 | 0.494457 | 0.608696 | 1 | 2.039112 | 0 | 0 | 2.216218 | 0.671337 | 0 | 0.795458 | 0 | 0 | 4 | 8 | 8 | 3 | 1 | 0.151726 | -5.096074 |
VOWTUAYDLFXMMP-UHFFFAOYSA-N | VOWTUAYDLFXMMP | OC1CCN(C(=S)Nc2ccc(Oc3ccccc3)cc2)CC1 | geom_drugs | true | batch1 | -6.903728 | 0.231441 | 2.133964 | 3.327749 | 2.806383 | 1.07114 | 1 | 1 | 0.608696 | 2 | 1.821211 | 0 | 0 | 6.765872 | 0 | 0 | 0.753278 | 0 | 0 | 1 | 22 | 2 | 2 | 0 | 0.445979 | -6.903728 |
VOWZRFDMRWYYRB-GZTJUZNOSA-N | VOWZRFDMRWYYRB | CN(C)c1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1 | geom_drugs | true | batch1 | -4.952189 | 0.243854 | 2.295367 | 3.614317 | 2.078559 | 1.021563 | 1 | 0.819517 | 0.565217 | 1 | 2.040675 | 0 | 0 | 7.115231 | 0.074496 | 0 | 0.26992 | 0 | 0 | 4 | 15 | 4 | 1 | 0.157 | 0.12855 | -4.952189 |
VOYXYUJYDYOQBG-UHFFFAOYSA-N | VOYXYUJYDYOQBG | C=CCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OCC)n1 | geom_drugs | true | batch1 | -4.889872 | 0.239465 | 2.847025 | 4.030362 | 2.229873 | 0.993634 | 1 | 0.693868 | 0.608696 | 2 | 1.921487 | 0 | 0.006829 | 5.974965 | 0.313971 | 0.046819 | 0.486228 | 0 | 0 | 2 | 12 | 6 | 1 | 0.612222 | 0.121633 | -4.889872 |
VPALIYCANQSSAY-UHFFFAOYSA-N | VPALIYCANQSSAY | N#Cc1nc(-c2cccc(Cl)c2)oc1N1CCC(C(N)=O)CC1 | geom_drugs | true | batch1 | -5.776845 | 0.254471 | 4.0265 | 3.300469 | 2.720808 | 1.013563 | 1 | 0.823585 | 0.521739 | 0 | 2.240557 | 0 | 0 | 3.027969 | 0.681897 | 0 | 0.322893 | 0 | 0 | 4 | 16 | 4 | 3 | 0.401667 | 0.160383 | -5.776845 |
VPBFGUWKZZRKKM-UHFFFAOYSA-N | VPBFGUWKZZRKKM | CCN(CC)CC#CCC(O)(c1ccccc1)c1ccccc1 | geom_drugs | true | batch1 | -5.037525 | 0.293752 | 3.509097 | 4.215024 | 1.8491 | 1.136229 | 1 | 1 | 0.521739 | 1 | 1.692851 | 0 | 0.118702 | 3.33906 | 0 | 0.119277 | 0.258795 | 1 | 0.626548 | 14 | 24 | 2 | 2 | 0 | 0.143417 | -5.037525 |
VPPGTIUILABMHG-UHFFFAOYSA-N | VPPGTIUILABMHG | O=C(C1CCCO1)N1CCN(C(=S)Nc2ccc(Br)cc2)CC1 | geom_drugs | true | batch1 | -5.988528 | 0.240567 | 3.496563 | 3.743363 | 1.802369 | 1.113778 | 1 | 1 | 0.608696 | 1 | 2.01738 | 0 | 0 | 2.405429 | 0 | 0 | 0.475142 | 0 | 0 | 4 | 25 | 4 | 3 | 0 | 0.22321 | -5.988528 |
VPXUECXGOGSHFO-UHFFFAOYSA-N | VPXUECXGOGSHFO | NS(=O)(=O)c1ccc(NC(=O)CN2CCc3ccccc32)cc1 | geom_drugs | true | batch1 | -3.865994 | 0.243825 | 2.548414 | 3.91067 | 2.634648 | 1.021964 | 1 | 0.745755 | 0.608696 | 1 | 2.003547 | 0 | 0 | 3.842498 | 0.423603 | 0 | 0.355637 | 0 | 0 | 5 | 14 | 5 | 1 | 0.451389 | 0.199429 | -3.865994 |
VPYUBIJVCMHBKG-UHFFFAOYSA-N | VPYUBIJVCMHBKG | COc1cccc(C2C(C#N)=C(N)OC(C(C)(C)C)=C2C#N)c1 | geom_drugs | true | batch1 | -3.887798 | 0.112473 | 5.558359 | 4.35569 | 0.196398 | 1.054738 | 0.521812 | 0.346934 | 0.26087 | 2 | 1.841111 | 0 | 0 | 3.179878 | 0.600996 | 0 | 0.707876 | 0 | 0 | 5 | 6 | 2 | 2 | 0.213733 | 0.135681 | -3.887798 |
VPZBALNYMBHWST-UHFFFAOYSA-N | VPZBALNYMBHWST | CCOC(=O)C(=NC1CCS(=O)(=O)C1)NNc1ccccc1Cl | geom_drugs | true | batch1 | -3.838084 | 0.205793 | 5.031602 | 5.606185 | 1.518105 | 1.072832 | 0.772956 | 0.424764 | 0.391304 | 1 | 2.068554 | 0 | 0.047029 | 3.426788 | 0.423185 | 0.047638 | 0.662959 | 0 | 0 | 2 | 9 | 5 | 2 | 0.43881 | 0.124866 | -3.838084 |
VPZSLFFCHYIEJM-UHFFFAOYSA-N | VPZSLFFCHYIEJM | CC1=C(C(=O)Nc2ccc(C)cc2)C(c2cccs2)NC(=S)N1 | geom_drugs | true | batch1 | -5.131104 | 0.251621 | 3.688524 | 4.456047 | 1.615731 | 1.065491 | 1 | 0.945165 | 0.521739 | 0 | 2.209467 | 0 | 0 | 4.140438 | 0.300279 | 0 | 0.455173 | 0 | 0 | 7 | 18 | 2 | 0 | 0 | 0.155609 | -5.131104 |
VQAUGWXTLQRRLH-XYOKQWHBSA-N | VQAUGWXTLQRRLH | Cc1sc2c(c1C)C(=O)/C(=C\Nc1ccncc1)S(=O)(=O)N2C | geom_drugs | true | batch1 | -4.166726 | 0.206365 | 4.756355 | 5.804444 | 2.619359 | 1.024573 | 0.850893 | 0.64605 | 0.434783 | 1 | 1.990007 | 0 | 0 | 6.782875 | 0.231822 | 0 | 0.382475 | 0 | 0 | 3 | 12 | 3 | 1 | 0.161417 | 0.23257 | -4.166726 |
VQHBALORONOWBA-UHFFFAOYSA-N | VQHBALORONOWBA | N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)CC1CCCCC1 | geom_drugs | true | batch1 | -4.966588 | 0.241972 | 3.171582 | 4.232627 | 1.833259 | 1.059928 | 1 | 0.745755 | 0.608696 | 1 | 1.979022 | 0 | 0.000342 | 7.269948 | 0 | 0.043017 | 0.146607 | 0 | 0 | 3 | 14 | 6 | 1 | 0.683143 | 0.750884 | -4.966588 |
VQKSCYBKUIDZEI-STQMWFEESA-N | VQKSCYBKUIDZEI | CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N | geom_drugs | true | batch1 | -6.242486 | 0.291979 | 2.426224 | 3.555964 | 3.231057 | 1.103599 | 1 | 1 | 0.695652 | 1 | 1.912394 | 0 | 0.113924 | 3.634934 | 0.449699 | 0.119441 | 1 | 0 | 0 | 6 | 26 | 4 | 2 | 0.182667 | 0.178169 | -6.242486 |
VQVHAOKELGEGIS-UHFFFAOYSA-N | VQVHAOKELGEGIS | O=C(CSCc1ccccc1)NNc1c(F)c(F)cc(F)c1F | geom_drugs | true | batch1 | -5.796868 | 0.248847 | 1.962461 | 3.113533 | 2.842987 | 0.974595 | 1 | 1 | 0.695652 | 1 | 1.892666 | 0 | 0 | 3.395891 | 0 | 0 | 0.684586 | 0 | 0 | 2 | 19 | 3 | 0 | 0 | 0.271891 | -5.796868 |
VQYGYMGZYBFTEE-UHFFFAOYSA-N | VQYGYMGZYBFTEE | CCCCN(CC)Cc1c(O)ccc2c3c(c(=O)oc12)CCC3 | geom_drugs | true | batch1 | -4.998443 | 0.277407 | 3.882025 | 3.124943 | 1.053703 | 1.094337 | 1 | 0.919222 | 0.521739 | 1 | 1.774982 | 0 | 0.081179 | 3.193306 | 0.53838 | 0.08118 | 0.15202 | 0 | 0 | 5 | 16 | 2 | 3 | 0 | 0.127172 | -4.998443 |
VRBRKGZQLMGDOZ-UHFFFAOYSA-N | VRBRKGZQLMGDOZ | CC(=O)N(CCCc1ccc(C(C)(C)C)cc1)CCCN(C)C | geom_drugs | true | batch1 | -5.360149 | 0.235635 | 0.941427 | 1.42145 | 2.9491 | 1.240717 | 1 | 1 | 0.695652 | 2 | 1.853127 | 0 | 0.012473 | 5.797247 | 0 | 0.134714 | 1 | 0 | 0 | 7 | 30 | 2 | 1 | 0 | 0.187256 | -5.360149 |
VRKNWKRESIFWQU-UHFFFAOYSA-N | VRKNWKRESIFWQU | CC(C)CC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 | geom_drugs | true | batch1 | -5.60997 | 0.240427 | 0.437108 | 1.708818 | 3.424742 | 1.12605 | 1 | 1 | 0.695652 | 1 | 2.019552 | 0 | 0 | 4.363046 | 0.368911 | 0 | 0.158014 | 0 | 0 | 13 | 22 | 4 | 2 | 0.108 | 0.158281 | -5.60997 |
VRMIYCFHQWEJDG-UHFFFAOYSA-O | VRMIYCFHQWEJDG | CCOCCCNC(=O)CN1CC[NH+](c2ccc(F)cc2)CC1 | geom_drugs | true | batch1 | -5.929203 | 0.281343 | 3.161865 | 2.349733 | 0.976039 | 1.120057 | 1 | 1 | 0.608696 | 1 | 1.875874 | 0 | 0.090783 | 2.86769 | 0.711251 | 0.093324 | 1 | 1 | 0.50678 | 10 | 24 | 2 | 3 | 0 | 0.161323 | -5.929203 |
VRNODAXMPFTZAW-UHFFFAOYSA-O | VRNODAXMPFTZAW | CN(C)S(=O)(=O)c1cccc(NC(=O)C[NH2+]C2CCCCC2)c1 | geom_drugs | true | batch1 | -6.182036 | 0.232302 | 4.334754 | 4.76282 | 0.920964 | 1.135713 | 1 | 0.849529 | 0.565217 | 2 | 1.838155 | 0 | 0.00436 | 6.751938 | 0.326787 | 0.102156 | 0.937706 | 0 | 0 | 7 | 18 | 4 | 2 | 0.256556 | 0.148206 | -6.182036 |
VRPPJNKZUOOPKT-UHFFFAOYSA-N | VRPPJNKZUOOPKT | O=C(CN1CCc2ccccc21)NCc1ccc2c(c1)OCO2 | geom_drugs | true | batch1 | -6.162293 | 0.245448 | 3.529598 | 3.803382 | 1.546265 | 1.002667 | 1 | 0.997052 | 0.565217 | 1 | 1.795279 | 0 | 0 | 4.688972 | 0 | 0 | 0.200574 | 0 | 0 | 3 | 19 | 3 | 0 | 0 | 0.148563 | -6.162293 |
VRQVVMDWGGWHTJ-CQSZACIVSA-N | VRQVVMDWGGWHTJ | COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2 | geom_drugs | true | batch1 | -4.354522 | 0.241981 | 4.400645 | 4.594679 | 0.975199 | 1.122695 | 1 | 0.84546 | 0.521739 | 1 | 2.085259 | 0 | 0.003377 | 6.396175 | 0.146998 | 0.086838 | 0.650852 | 0 | 0 | 4 | 15 | 2 | 2 | 0 | 0.219304 | -4.354522 |
VRQYVIRCOYTWOQ-UHFFFAOYSA-N | VRQYVIRCOYTWOQ | O=C(NC(=S)NCCOCc1ccc(Cl)cc1)c1cccnc1 | geom_drugs | true | batch1 | -4.910956 | 0.241569 | 3.245783 | 2.26049 | 0.776249 | 1.067068 | 1 | 1 | 0.608696 | 1 | 1.958875 | 0 | 0 | 4.742488 | 0.727833 | 0 | 0.771384 | 1 | 0.509501 | 9 | 21 | 2 | 1 | 0.021667 | 0.151442 | -4.910956 |
VRTYBUKZFXGVPR-UHFFFAOYSA-N | VRTYBUKZFXGVPR | CCCCn1c(O)c(C=NCCN2CCCCC2)c(=O)[nH]c1=O | geom_drugs | true | batch1 | -6.731336 | 0.272915 | 3.321749 | 3.262669 | 1.298984 | 1.104774 | 1 | 0.92329 | 0.608696 | 1 | 2.071946 | 0 | 0.0716 | 3.902026 | 0.537924 | 0.080988 | 1 | 0 | 0 | 13 | 19 | 5 | 1 | 0.365357 | 0.172787 | -6.731336 |
VRXQPMQGSLAAMW-UHFFFAOYSA-N | VRXQPMQGSLAAMW | Cc1ccccc1N1C(=O)CC(N2CCC(C(N)=O)CC2)C1=O | geom_drugs | true | batch1 | -8.222485 | 0.30837 | 2.090959 | 2.045331 | 2.238518 | 1.04195 | 1 | 1 | 0.73913 | 0 | 2.200073 | 0 | 0.123921 | 3.303536 | 0.359732 | 0.124253 | 0.36679 | 0 | 0 | 8 | 24 | 4 | 2 | 0.263444 | 0.170168 | -8.222485 |
VSFPNYLLNLGKIB-FYWRMAATSA-N | VSFPNYLLNLGKIB | C/C(N)=C(/C#N)C(=O)CSc1cc(C)c2cc(C)cc(C)c2n1 | geom_drugs | true | batch1 | -4.845835 | 0.251093 | 3.067916 | 3.5976 | 1.517098 | 1.084186 | 1 | 0.893278 | 0.652174 | 0 | 2.245122 | 0 | 0 | 2.056782 | 0.051155 | 0 | 0.644402 | 0 | 0 | 7 | 15 | 4 | 1 | 0.3295 | 0.14438 | -4.845835 |
VSLKFMVROPFSLL-UHFFFAOYSA-N | VSLKFMVROPFSLL | CC(C)CNc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1 | geom_drugs | true | batch1 | -5.09232 | 0.229723 | 4.354784 | 4.885067 | 1.702161 | 1.041319 | 0.946576 | 0.771698 | 0.434783 | 1 | 1.736542 | 0 | 0.000978 | 6.844112 | 0.032928 | 0.054112 | 0.122001 | 0 | 0 | 4 | 15 | 2 | 1 | 0.245833 | 0.16875 | -5.09232 |
VSOAUHZDUJKYCM-UHFFFAOYSA-N | VSOAUHZDUJKYCM | NNC(=O)CN1C(=O)Nc2ccc(Br)cc2C1c1ccccc1 | geom_drugs | true | batch1 | -5.236138 | 0.186722 | 4.792796 | 5.341037 | 1.255881 | 1.022939 | 0.810523 | 0.749028 | 0.391304 | 2 | 1.989716 | 0 | 0.000744 | 6.868324 | 0 | 0.043043 | 0.337506 | 0 | 0 | 1 | 13 | 1 | 0 | 0.076278 | 0.247063 | -5.236138 |
VSODIIZFGZLSEC-UHFFFAOYSA-O | VSODIIZFGZLSEC | COc1ccc(OCC(O)C[NH+]2CCc3ccccc3C2)cc1 | geom_drugs | true | batch1 | -6.012457 | 0.24555 | 3.070223 | 4.18909 | 3.072572 | 1.086968 | 1 | 0.897347 | 0.521739 | 1 | 1.796812 | 0 | 0.010048 | 5.96891 | 0.221438 | 0.13662 | 1 | 0 | 0 | 3 | 18 | 3 | 3 | 0 | 0.25367 | -6.012457 |
VSPILHCSSFVETN-YRNVUSSQSA-N | VSPILHCSSFVETN | COc1cc(N2CCCC2)c(OC)cc1/C=C1/NC(=S)NC1=O | geom_drugs | true | batch1 | -6.479808 | 0.242185 | 1.687562 | 1.019872 | 2.333371 | 1.050839 | 1 | 0.96704 | 0.73913 | 1 | 1.997959 | 0 | 0 | 2.535085 | 0.09781 | 0 | 0.60649 | 0 | 0 | 6 | 17 | 5 | 4 | 0.039306 | 0.186676 | -6.479808 |
VTDUMFHAAHMNGU-UHFFFAOYSA-N | VTDUMFHAAHMNGU | Cc1ccc2c(c1)c(C)c(C)n2CC(O)CN1CCCCC1C | geom_drugs | true | batch1 | -5.511115 | 0.265086 | 3.903927 | 4.267614 | 1.343761 | 1.159943 | 1 | 1 | 0.521739 | 1 | 1.909784 | 0 | 0.055328 | 2.697574 | 0 | 0.117864 | 0.363041 | 0 | 0 | 10 | 27 | 3 | 2 | 0 | 0.201983 | -5.511115 |
VTGQYRGGPKSBDB-UHFFFAOYSA-N | VTGQYRGGPKSBDB | COc1ccc(C(=O)NC(Nc2ccccc2)C(Cl)(Cl)Cl)cc1 | geom_drugs | true | batch1 | -4.812933 | 0.218252 | 4.372183 | 5.357761 | 2.93012 | 1.093792 | 0.909459 | 0.771698 | 0.434783 | 1 | 1.951376 | 0 | 0 | 5.062906 | 0.185609 | 0 | 0.595253 | 0 | 0 | 4 | 15 | 2 | 1 | 0 | 0.13005 | -4.812933 |
VTXLBIIKVPCGBY-UHFFFAOYSA-N | VTXLBIIKVPCGBY | COc1cccc(NC(=O)N2CCC(N3CCCCC3)CC2)c1 | geom_drugs | true | batch1 | -6.095619 | 0.266707 | 0.634487 | 1.547503 | 2.941648 | 1.111943 | 1 | 1 | 0.695652 | 1 | 1.998219 | 0 | 0.058035 | 2.187498 | 0.374804 | 0.074989 | 0.807376 | 0 | 0 | 8 | 24 | 4 | 3 | 0 | 0.284349 | -6.095619 |
VTXXVKIYLWZZEZ-UHFFFAOYSA-O | VTXXVKIYLWZZEZ | COc1ccccc1C[NH2+]Cc1cc(OC)c(OC)c(OC)c1 | geom_drugs | true | batch1 | -5.481251 | 0.242844 | 3.805326 | 4.548255 | 2.013441 | 1.092616 | 1 | 1 | 0.565217 | 2 | 1.790854 | 0 | 0.02652 | 5.203286 | 0 | 0.144652 | 0.293899 | 0 | 0 | 6 | 21 | 2 | 3 | 0 | 0.169365 | -5.481251 |
VTZZSRNUUNDXDS-UHFFFAOYSA-N | VTZZSRNUUNDXDS | COc1ccc(NC2CCCN(C(=O)c3csc(C)n3)C2)cc1 | geom_drugs | true | batch1 | -5.683283 | 0.251238 | 2.431882 | 3.67387 | 2.77315 | 1.078337 | 1 | 0.949234 | 0.608696 | 0 | 2.381204 | 0 | 0 | 1.179391 | 0.742738 | 0 | 1 | 0 | 0 | 2 | 20 | 4 | 2 | 0 | 0.219209 | -5.683283 |
VUIAPOKLTRGWGO-UHFFFAOYSA-N | VUIAPOKLTRGWGO | CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1 | geom_drugs | true | batch1 | -5.058731 | 0.228115 | 4.50263 | 5.51914 | 2.139653 | 1.133419 | 0.911024 | 0.849529 | 0.391304 | 0 | 2.149724 | 0 | 0 | 5.766299 | 0.286149 | 0 | 0.852363 | 0 | 0 | 13 | 18 | 1 | 2 | 0 | 0.215578 | -5.058731 |
VULOANPTUWNZGM-UHFFFAOYSA-N | VULOANPTUWNZGM | CCCCOc1ccc(C(O)(CC)CCN2CCOCC2)cc1 | geom_drugs | true | batch1 | -5.752254 | 0.293334 | 1.051743 | 1.716211 | 3.248802 | 1.184115 | 1 | 1 | 0.608696 | 1 | 1.850471 | 0 | 0.118293 | 2.627023 | 0.913996 | 0.128411 | 1 | 2 | 1.493453 | 16 | 27 | 2 | 3 | 0 | 0.163126 | -5.752254 |
VUMBQUGGROMPEA-ZHACJKMWSA-N | VUMBQUGGROMPEA | COc1cccc(C(=O)/C=C/Nc2ccc(NC(C)=O)cc2)c1 | geom_drugs | true | batch1 | -5.820114 | 0.242939 | 1.057912 | 2.373988 | 3.380449 | 1.035785 | 1 | 0.992984 | 0.608696 | 1 | 1.970838 | 0 | 0 | 5.070349 | 0.48786 | 0 | 0.4173 | 0 | 0 | 1 | 18 | 3 | 2 | 0.0743 | 0.194726 | -5.820114 |
VUPLCVCTWMWBMJ-UHFFFAOYSA-N | VUPLCVCTWMWBMJ | COc1ccc(CCNc2nc(C)cc(C)c2C#N)cc1OC | geom_drugs | true | batch1 | -5.130118 | 0.251345 | 3.0175 | 3.28686 | 1.574513 | 1.074437 | 1 | 1 | 0.608696 | 0 | 2.179448 | 0 | 0 | 3.431346 | 0.699319 | 0 | 1 | 0 | 0 | 10 | 24 | 3 | 3 | 0.0717 | 0.208717 | -5.130118 |
VUVQPXNJHHSJQG-UHFFFAOYSA-N | VUVQPXNJHHSJQG | C=CCOc1c(CNc2cccc(C(=O)O)c2)cccc1OC | geom_drugs | true | batch1 | -3.529619 | 0.169012 | 5.433664 | 5.195168 | 0.68544 | 1.043728 | 0.70598 | 0.594163 | 0.391304 | 1 | 1.972026 | 0 | 0 | 7.452143 | 0.315623 | 0 | 1 | 0 | 0 | 1 | 10 | 2 | 3 | 0.051933 | 0.175694 | -3.529619 |
VUZISXBSMGIECV-UHFFFAOYSA-N | VUZISXBSMGIECV | Cc1ccc(CN2CCNC(=O)C2CC(=O)NCC(F)(F)F)o1 | geom_drugs | true | batch1 | -5.316254 | 0.247802 | 4.173077 | 4.615142 | 1.794113 | 1.008803 | 1 | 0.975177 | 0.478261 | 1 | 1.781724 | 0 | 0.0065 | 6.052037 | 0.441092 | 0.04967 | 1 | 0 | 0 | 5 | 21 | 2 | 3 | 0.081 | 0.108962 | -5.316254 |
VVFGAIPJNPYEAK-UHFFFAOYSA-N | VVFGAIPJNPYEAK | CN1CCN(S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CC1 | geom_drugs | true | batch1 | -5.536308 | 0.265256 | 2.207093 | 1.173854 | 2.071785 | 1.086996 | 1 | 1 | 0.73913 | 0 | 2.251001 | 0 | 0.031618 | 4.966712 | 0.199264 | 0.137991 | 0.425485 | 0 | 0 | 7 | 23 | 4 | 1 | 0 | 0.145736 | -5.536308 |
VVFZZIYLWWLKRS-UHFFFAOYSA-N | VVFZZIYLWWLKRS | COc1ccccc1C(C)NCC(=O)Nc1c(F)cccc1F | geom_drugs | true | batch1 | -6.355748 | 0.24404 | 2.772081 | 4.090769 | 2.812363 | 1.019039 | 1 | 0.821153 | 0.565217 | 1 | 1.843391 | 0 | 0 | 3.61585 | 0 | 0 | 0.254499 | 0 | 0 | 5 | 14 | 3 | 2 | 0 | 0.10772 | -6.355748 |
VVISRYPDKTXOMY-UHFFFAOYSA-O | VVISRYPDKTXOMY | CCOc1ccc(-c2csc(N[NH2+]C3=NCCCCC3)n2)cc1 | geom_drugs | true | batch1 | -5.47617 | 0.255112 | 2.733862 | 3.758667 | 2.725934 | 1.103025 | 1 | 0.992984 | 0.652174 | 1 | 1.929071 | 0 | 0.031976 | 5.737537 | 0.429427 | 0.159935 | 0.259939 | 0 | 0 | 4 | 17 | 3 | 1 | 0.0312 | 0.441275 | -5.47617 |
VVKIDWADHGRADR-PYMCNQPYSA-O | VVKIDWADHGRADR | CC(O)Cc1cn([C@@H](CCCC[NH3+])C(=O)N2CCNCC2)nn1 | geom_drugs | true | batch1 | -5.971788 | 0.264087 | 2.575453 | 4.066777 | 2.367064 | 1.139498 | 1 | 1 | 0.73913 | 2 | 1.899944 | 0 | 0.075058 | 3.262008 | 0.080206 | 0.150261 | 1 | 0 | 0 | 8 | 25 | 6 | 3 | 0.6365 | 0.183754 | -5.971788 |
VVKIKHNMBRFIRA-BJMVGYQFSA-N | VVKIKHNMBRFIRA | CCNc1ccc(Br)cc(C(=O)/C=C/c2ccc(Cl)cc2)c1=O | geom_drugs | true | batch1 | -5.122514 | 0.231872 | 3.715295 | 4.89807 | 2.868543 | 1.08281 | 0.962985 | 0.907076 | 0.478261 | 1 | 2.020085 | 0 | 0 | 6.445466 | 0.04139 | 0 | 0.480129 | 0 | 0 | 1 | 16 | 1 | 0 | 0 | 0.269151 | -5.122514 |
VVRCOESFERSGHT-UHFFFAOYSA-N | VVRCOESFERSGHT | COC(=O)c1ccc(NCC(=O)Nc2cc(C)cc(C)c2)cc1 | geom_drugs | true | batch1 | -5.187796 | 0.260933 | 2.512541 | 2.766846 | 1.698064 | 1.052989 | 1 | 0.819517 | 0.608696 | 1 | 1.983045 | 0 | 0.041867 | 2.463902 | 0.704996 | 0.047941 | 0.63131 | 0 | 0 | 5 | 15 | 5 | 3 | 0.123833 | 0.167704 | -5.187796 |
VVUMJBSALUOGNP-UHFFFAOYSA-O | VVUMJBSALUOGNP | CC(C)C[NH+](CC(C)C)CC(O)COc1ccc([N+](=O)[O-])cc1 | geom_drugs | true | batch1 | -5.632752 | 0.243911 | 2.056485 | 3.256467 | 2.941844 | 1.164875 | 1 | 0.897347 | 0.565217 | 1 | 1.808525 | 0 | 0.008321 | 5.813822 | 0 | 0.091827 | 1 | 0 | 0 | 2 | 18 | 4 | 2 | 0.189333 | 0.12619 | -5.632752 |
VVUWOJCEYXZYTL-UHFFFAOYSA-N | VVUWOJCEYXZYTL | CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(O)c1cccnc1 | geom_drugs | true | batch1 | -5.311098 | 0.228278 | 4.192088 | 3.348046 | 1.11138 | 1.117419 | 0.911024 | 0.849529 | 0.391304 | 0 | 2.145975 | 0 | 0 | 4.338255 | 0.535208 | 0 | 0.231291 | 0 | 0 | 10 | 18 | 1 | 3 | 0.008867 | 0.175243 | -5.311098 |
VVWNCEHKUGULRR-UHFFFAOYSA-N | VVWNCEHKUGULRR | CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCC2)cc1 | geom_drugs | true | batch1 | -2.301625 | 0.251745 | 3.349064 | 3.332341 | 0.912878 | 1.061907 | 1 | 0.771698 | 0.565217 | 0 | 2.257947 | 0 | 0 | 6.281947 | 0.521828 | 0 | 0.801509 | 0 | 0 | 8 | 15 | 4 | 3 | 0.422571 | 0.305678 | -2.301625 |
VVZBFOKBSDGVGZ-UHFFFAOYSA-N | VVZBFOKBSDGVGZ | CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 | geom_drugs | true | batch1 | -4.020934 | 0.240002 | 4.012974 | 4.250895 | 2.442698 | 1.317305 | 1 | 1 | 0.521739 | 1 | 2.025086 | 0 | 0 | 2.736636 | 0.657448 | 0 | 1 | 0 | 0 | 10 | 27 | 1 | 1 | 0 | 0.144487 | -4.020934 |
VVZHXXVXEFAKDI-UHFFFAOYSA-N | VVZHXXVXEFAKDI | COc1cc(NC(C)C(=O)N2CC(C)OC(C)C2)cc(OC)c1 | geom_drugs | true | batch1 | -4.914892 | 0.250561 | 1.07143 | 2.633115 | 2.770554 | 1.114265 | 1 | 1 | 0.695652 | 0 | 2.227587 | 0 | 0 | 1.942223 | 0.195032 | 0 | 0.795883 | 0 | 0 | 7 | 26 | 4 | 3 | 0.000333 | 0.217207 | -4.914892 |
VWBYNUFXYIBZNI-UHFFFAOYSA-N | VWBYNUFXYIBZNI | COC(=O)CN1C(C)=Nc2ccc(C)cc2C1c1ccccc1 | geom_drugs | true | batch1 | -4.405658 | 0.238809 | 4.750143 | 5.168922 | 1.52661 | 1.050351 | 0.920633 | 0.771698 | 0.434783 | 1 | 2.042155 | 0 | 0.036543 | 5.085232 | 0.499839 | 0.088856 | 0.418095 | 0 | 0 | 5 | 15 | 2 | 0 | 0 | 0.137706 | -4.405658 |
VWCPMNASPOCMNY-UHFFFAOYSA-N | VWCPMNASPOCMNY | N#CC1(Nc2ccccc2)CCN(CCc2ccccc2)CC1 | geom_drugs | true | batch1 | -5.590744 | 0.274131 | 4.650363 | 5.237917 | 3.154892 | 1.0921 | 1 | 1 | 0.478261 | 1 | 1.879207 | 0 | 0.073802 | 4.69256 | 0.398207 | 0.128807 | 0.953159 | 0 | 0 | 3 | 23 | 1 | 1 | 0 | 0.102309 | -5.590744 |
VWDDRBCKHFAFIV-AAEUAGOBSA-O | VWDDRBCKHFAFIV | NCCCC[C@@H](C(=O)N1CCNCC1)n1cc([C@@H]([NH3+])CO)nn1 | geom_drugs | true | batch1 | -6.824748 | 0.277014 | 2.709134 | 3.656273 | 1.847942 | 1.127541 | 1 | 1 | 0.695652 | 4 | 1.896327 | 0 | 0.148003 | 3.559472 | 0.482134 | 0.152862 | 1 | 0 | 0 | 13 | 27 | 5 | 5 | 0.712407 | 0.1964 | -6.824748 |
VWDGCSKEZAUIFY-UHFFFAOYSA-N | VWDGCSKEZAUIFY | CN1CCN(c2nc(-c3ccccc3)cc(C(F)(F)F)n2)CC1 | geom_drugs | true | batch1 | -4.201014 | 0.284654 | 4.229723 | 5.036413 | 1.950441 | 0.994753 | 1 | 0.80171 | 0.478261 | 0 | 2.2493 | 0 | 0.063081 | 3.289043 | 0.525082 | 0.063206 | 0.88225 | 0 | 0 | 5 | 18 | 4 | 2 | 0 | 0.128127 | -4.201014 |
VWGZXQDGBZOXDG-UHFFFAOYSA-N | VWGZXQDGBZOXDG | CC(=O)Nc1ccc(N2C(=O)CC(N3CCSCC3)C2=O)cc1 | geom_drugs | true | batch1 | -6.553669 | 0.252303 | 0.331658 | 1.778381 | 3.421405 | 1.048201 | 1 | 1 | 0.73913 | 0 | 2.151425 | 0 | 0 | 2.736398 | 0.768506 | 0 | 0.723969 | 0 | 0 | 2 | 23 | 5 | 1 | 0.135 | 0.083068 | -6.553669 |
VWOMTTIMBHBPBI-UHFFFAOYSA-O | VWOMTTIMBHBPBI | Cc1c(C(=O)NC2CCCCC2)sc2nc3ccc([NH3+])cc3n12 | geom_drugs | true | batch1 | -5.820431 | 0.25188 | 0.536866 | 1.361618 | 2.898821 | 1.058265 | 1 | 1 | 0.826087 | 0 | 2.1026 | 0 | 0 | 2.033019 | 0.569044 | 0 | 0.599744 | 1 | 0.374567 | 11 | 19 | 4 | 2 | 0.1872 | 0.15126 | -5.820431 |
VWRFVKYVVDZESE-UHFFFAOYSA-N | VWRFVKYVVDZESE | COc1cccc(N/C(N)=N/c2nc(C(F)(F)F)cc(=O)[nH]2)c1 | geom_drugs | true | batch1 | -4.235389 | 0.268887 | 4.548259 | 4.350634 | 0.630976 | 0.925878 | 1 | 0.771698 | 0.521739 | 0 | 2.270462 | 0 | 0.000004 | 8.825055 | 0.347646 | 0.011742 | 0.253509 | 0 | 0 | 4 | 15 | 4 | 5 | 0.432286 | 0.095765 | -4.235389 |
VWWQAARRMRUNRZ-UHFFFAOYSA-N | VWWQAARRMRUNRZ | OCC1(Cc2ccccc2F)CCCN(CC2CCCCC2)C1 | geom_drugs | true | batch1 | -6.402747 | 0.254492 | 3.48512 | 4.800005 | 2.702888 | 1.156817 | 1 | 1 | 0.608696 | 0 | 2.24976 | 0 | 0.00953 | 6.089757 | 0 | 0.07687 | 0.56171 | 1 | 0.255122 | 8 | 25 | 1 | 1 | 0 | 0.177598 | -6.402747 |
VWXNDAUGFVJILB-UHFFFAOYSA-N | VWXNDAUGFVJILB | O=C(CCc1ccccc1)NNC(=S)NCc1ccc(Cl)cc1 | geom_drugs | true | batch1 | -5.93925 | 0.230834 | 3.676238 | 3.916986 | 1.989121 | 1.096573 | 1 | 0.897347 | 0.521739 | 2 | 1.87716 | 0 | 0 | 3.878946 | 0.243545 | 0 | 0.441982 | 0 | 0 | 5 | 18 | 3 | 1 | 0 | 0.240482 | -5.93925 |
VXIZGDVNPMVCLL-UHFFFAOYSA-N | VXIZGDVNPMVCLL | Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1C | geom_drugs | true | batch1 | -3.625446 | 0.250925 | 4.561183 | 5.028513 | 2.033463 | 1.091842 | 1 | 0.92329 | 0.565217 | 0 | 2.24867 | 0 | 0 | 4.757889 | 0.28446 | 0 | 0.86459 | 0 | 0 | 10 | 18 | 3 | 0 | 0 | 0.483316 | -3.625446 |
VXLGVNPMTZGTDD-UHFFFAOYSA-N | VXLGVNPMTZGTDD | NS(=O)(=O)c1cccc(NC(=O)CN2CCc3ccccc32)c1 | geom_drugs | true | batch1 | -6.212409 | 0.233848 | 2.159046 | 3.253608 | 2.868258 | 1.021649 | 1 | 1 | 0.652174 | 2 | 1.826266 | 0 | 0 | 3.087343 | 0.531366 | 0 | 0.77011 | 0 | 0 | 5 | 21 | 3 | 2 | 0.270833 | 0.287106 | -6.212409 |
VXZXDYKAUCNLRX-UHFFFAOYSA-O | VXZXDYKAUCNLRX | CCc1ccc(OCC(=O)N[NH+]2Cc3ccccc3C2=N)cc1 | geom_drugs | true | batch1 | -5.851687 | 0.244601 | 1.406982 | 2.780912 | 2.804974 | 1.041548 | 1 | 1 | 0.652174 | 1 | 2.074575 | 0 | 0.004387 | 6.673456 | 0.033835 | 0.179104 | 0.438057 | 0 | 0 | 10 | 19 | 4 | 1 | 0.088267 | 0.148333 | -5.851687 |
VYAOOOPDXHONER-RCCKNPSSSA-N | VYAOOOPDXHONER | CC(C)c1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1 | geom_drugs | true | batch1 | -4.974289 | 0.294623 | 0.891027 | 0.990683 | 2.604793 | 1.097204 | 1 | 0.949234 | 0.565217 | 1 | 2.013248 | 0 | 0.119557 | 3.848125 | 0.567611 | 0.132796 | 0.996478 | 0 | 0 | 7 | 20 | 4 | 0 | 0 | 0.167034 | -4.974289 |
VYDGSHGRAYPMSG-HMMYKYKNSA-N | VYDGSHGRAYPMSG | C/C(=N\NC(=O)c1ccc(N(C)C)cc1)c1ccc(C)cc1C | geom_drugs | true | batch1 | -5.29487 | 0.250812 | 3.089913 | 4.500029 | 2.176604 | 1.097806 | 1 | 1 | 0.565217 | 0 | 2.238242 | 0 | 0 | 6.152305 | 0 | 0 | 0.203401 | 0 | 0 | 6 | 23 | 2 | 0 | 0 | 0.423867 | -5.29487 |
VYIOKQMROPCYDK-UHFFFAOYSA-N | VYIOKQMROPCYDK | CC1(C)Cc2nc(NCCN3CCOCC3)c(C#N)cc2CO1 | geom_drugs | true | batch1 | -6.034595 | 0.232541 | 2.951837 | 3.806718 | 2.54139 | 1.08347 | 1 | 1 | 0.652174 | 2 | 1.883983 | 0 | 0.00318 | 6.57864 | 0.210905 | 0.110382 | 1 | 0 | 0 | 7 | 22 | 4 | 3 | 0.115667 | 0.149571 | -6.034595 |
VYJUHRAQPIBWNV-GFCCVEGCSA-N | VYJUHRAQPIBWNV | COc1cc2c(cc1O)C[C@H]1NCCc3cc4c(c-2c31)OCO4 | geom_drugs | true | batch1 | -4.621154 | 0.263454 | 4.507967 | 4.395226 | 0.622387 | 0.968631 | 1 | 0.893278 | 0.521739 | 0 | 2.119098 | 0 | 0.008204 | 6.604179 | 0.427696 | 0.148667 | 0.619701 | 0 | 0 | 3 | 16 | 2 | 4 | 0 | 0.609363 | -4.621154 |
VYKPQMDLIBVXSJ-UHFFFAOYSA-N | VYKPQMDLIBVXSJ | Oc1[nH]c2c(Cl)cc(Cl)cc2c1N=NC(=S)NCC1CCCO1 | geom_drugs | true | batch1 | -5.330246 | 0.242109 | 3.094985 | 4.185543 | 2.301435 | 1.052588 | 1 | 0.749823 | 0.521739 | 1 | 1.676388 | 0 | 0 | 5.997573 | 0 | 0 | 0.305171 | 0 | 0 | 6 | 16 | 4 | 2 | 0.244444 | 0.186124 | -5.330246 |
VYPPKKSWQVAZMX-UHFFFAOYSA-N | VYPPKKSWQVAZMX | Cc1cc(NCC2CCCO2)n2c(nc3ccccc32)c1C#N | geom_drugs | true | batch1 | -4.022632 | 0.209547 | 5.065115 | 5.217169 | 0.987813 | 1.010896 | 0.81941 | 0.676062 | 0.347826 | 0 | 2.428522 | 0 | 0 | 3.618255 | 0.532395 | 0 | 1 | 0 | 0 | 7 | 15 | 2 | 2 | 0.015667 | 0.124403 | -4.022632 |
VYSCUICDXXFCDV-UHFFFAOYSA-N | VYSCUICDXXFCDV | CC(C)Oc1ccc(C(=O)NCC2(N(C)C)CCCCC2)cc1 | geom_drugs | true | batch1 | -5.584721 | 0.291864 | 1.942393 | 3.378094 | 2.84125 | 1.168631 | 1 | 1 | 0.652174 | 0 | 2.131495 | 0 | 0.092694 | 4.147357 | 0.382239 | 0.116009 | 1 | 0 | 0 | 4 | 20 | 4 | 2 | 0 | 0.177024 | -5.584721 |
VYUKSSUYFSJQQK-QINSGFPZSA-N | VYUKSSUYFSJQQK | CCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)NC1=S | geom_drugs | true | batch1 | -6.129737 | 0.24114 | 2.585947 | 4.152601 | 2.304903 | 1.082208 | 1 | 1 | 0.608696 | 1 | 1.92755 | 0 | 0 | 6.032853 | 0.339253 | 0 | 0.65457 | 0 | 0 | 8 | 22 | 2 | 2 | 0 | 0.199845 | -6.129737 |
VZAACTLWDFYQLF-UHFFFAOYSA-N | VZAACTLWDFYQLF | CCOC(=O)N1CCC(NS(=O)(=O)c2cc(Br)cnc2N)CC1 | geom_drugs | true | batch1 | -5.98301 | 0.239963 | 3.101444 | 3.938998 | 1.750338 | 1.088688 | 1 | 0.953303 | 0.521739 | 2 | 1.921193 | 0 | 0.019937 | 2.553674 | 0 | 0.044264 | 0.637261 | 0 | 0 | 5 | 22 | 4 | 2 | 0.455167 | 0.361394 | -5.98301 |
VZAGUJDYNMRTEI-UHFFFAOYSA-N | VZAGUJDYNMRTEI | COc1ccc(Cl)cc1NC(=S)NCCSc1ccc(C)cc1 | geom_drugs | true | batch1 | -5.574527 | 0.24031 | 1.895293 | 3.23 | 2.75114 | 1.139613 | 1 | 0.945165 | 0.652174 | 1 | 1.974225 | 0 | 0 | 3.547406 | 0 | 0 | 0.482957 | 0 | 0 | 10 | 18 | 3 | 3 | 0 | 0.218242 | -5.574527 |
VZHXQUBQYRVMCH-UHFFFAOYSA-N | VZHXQUBQYRVMCH | CCC(=O)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1 | geom_drugs | true | batch1 | -5.45297 | 0.230621 | 3.500129 | 4.340876 | 2.83175 | 1.109763 | 1 | 1 | 0.565217 | 2 | 2.04093 | 0 | 0 | 3.586241 | 0 | 0 | 0.626908 | 0 | 0 | 4 | 22 | 2 | 1 | 0.0682 | 0.135315 | -5.45297 |
VZJNICYCWRCXSQ-UDWIEESQSA-N | VZJNICYCWRCXSQ | COc1ccc(NCC(=O)N/N=C/C(C)c2ccccc2)cc1 | geom_drugs | true | batch1 | -5.513365 | 0.231457 | 4.492705 | 4.997849 | 3.292613 | 1.070624 | 1 | 0.92329 | 0.478261 | 2 | 1.864369 | 0 | 0 | 5.984897 | 0.323726 | 0 | 0.740302 | 0 | 0 | 3 | 18 | 2 | 1 | 0.018133 | 0.249685 | -5.513365 |
VZKCLLQKALAJPA-UHFFFAOYSA-N | VZKCLLQKALAJPA | Oc1cc2c(cc1CN1CCN(c3ccccc3)CC1)CCC2 | geom_drugs | true | batch1 | -7.076751 | 0.284808 | 3.107472 | 3.547426 | 1.217717 | 1.075527 | 1 | 1 | 0.608696 | 1 | 1.615294 | 0 | 0.096652 | 2.605231 | 0.738384 | 0.105589 | 1 | 0 | 0 | 7 | 27 | 2 | 3 | 0 | 0.20199 | -7.076751 |
VZLZWBUPBPQWIB-SAPNQHFASA-N | VZLZWBUPBPQWIB | CCN(CC)C(=O)C1CCCN(C/C(C)=C/c2ccccc2)C1 | geom_drugs | true | batch1 | -5.482932 | 0.290357 | 2.563458 | 3.471805 | 3.160997 | 1.179011 | 1 | 1 | 0.652174 | 0 | 2.217212 | 0 | 0.089424 | 2.42007 | 0.778165 | 0.104112 | 1 | 0 | 0 | 11 | 34 | 3 | 2 | 0 | 0.150427 | -5.482932 |
VZSYIRKPZUZAOC-UHFFFAOYSA-O | VZSYIRKPZUZAOC | COc1ccc(C2N=C(N)N=C(N)[NH+]2c2ccc(C)cc2)cc1 | geom_drugs | true | batch1 | -3.544995 | 0.211395 | 5.103833 | 6.069641 | 2.172776 | 1.03309 | 0.833194 | 0.771698 | 0.391304 | 0 | 2.220087 | 0 | 0 | 5.145271 | 0.51367 | 0 | 0.648904 | 0 | 0 | 3 | 15 | 1 | 0 | 0.084528 | 0.127446 | -3.544995 |
VZZSBMNUHURHQR-PTNGSMBKSA-N | VZZSBMNUHURHQR | CCOc1cc(/C=C2\SC(N3CCCCC3)=NC2=O)ccc1O | geom_drugs | true | batch1 | -4.921453 | 0.251665 | 4.511824 | 5.508735 | 1.726704 | 1.064201 | 1 | 0.945165 | 0.521739 | 0 | 2.302519 | 0 | 0 | 0.76997 | 0.925534 | 0 | 1 | 0 | 0 | 5 | 17 | 2 | 2 | 0.0142 | 0.160063 | -4.921453 |
WAEZCMMSFGTQAR-UHFFFAOYSA-N | WAEZCMMSFGTQAR | O=C1CC(C(=O)NCc2ccccc2)N=C(N2CCCCC2)N1 | geom_drugs | true | batch1 | -5.851183 | 0.242018 | 3.425338 | 3.223814 | 0.891293 | 1.054796 | 1 | 0.945165 | 0.565217 | 1 | 1.990252 | 0 | 0 | 6.582498 | 0.206451 | 0 | 0.508036 | 0 | 0 | 8 | 18 | 3 | 3 | 0.115 | 0.158407 | -5.851183 |
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