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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
ZCWQMDYHADDUCC-UHFFFAOYSA-N | ZCWQMDYHADDUCC | O=C(Cc1ccc(Cl)cc1)NNC(=S)NC(=O)c1cccnc1 | geom_drugs | true | batch1 | -4.83801 | 0.253034 | 0.332264 | 1.97201 | 3.281399 | 1.03415 | 1 | 0.96704 | 0.73913 | 0 | 2.348195 | 0 | 0 | 3.319553 | 0 | 0 | 0.73264 | 0 | 0 | 4 | 17 | 5 | 3 | 0.321111 | 0.145868 | -4.83801 |
ZDJXGDYJPOUJHN-UHFFFAOYSA-N | ZDJXGDYJPOUJHN | CC(C)(C)CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 | geom_drugs | true | batch1 | -5.797974 | 0.3095 | 3.407476 | 4.422916 | 2.504273 | 1.107756 | 1 | 1 | 0.652174 | 0 | 2.284303 | 0 | 0.130778 | 2.767553 | 0.690156 | 0.137038 | 1 | 0 | 0 | 6 | 23 | 3 | 3 | 0 | 0.167719 | -5.797974 |
ZDKRRISQBLLVLG-UHFFFAOYSA-O | ZDKRRISQBLLVLG | CCC(C)NC(=S)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 | geom_drugs | true | batch1 | -6.068416 | 0.291959 | 2.892425 | 2.096319 | 2.757618 | 1.137462 | 1 | 1 | 0.608696 | 1 | 1.932794 | 0 | 0.114739 | 2.827349 | 0.451785 | 0.118793 | 0.513418 | 0 | 0 | 9 | 22 | 3 | 5 | 0 | 0.153101 | -6.068416 |
ZDMPSAPHXKVSDW-UHFFFAOYSA-N | ZDMPSAPHXKVSDW | NC(=NC(=O)c1ccc(OCC(F)(F)F)nc1)c1ccccc1 | geom_drugs | true | batch1 | -4.459348 | 0.274594 | 1.239027 | 2.069014 | 2.786306 | 0.942681 | 1 | 0.719811 | 0.565217 | 1 | 2.088161 | 0 | 0.04418 | 2.696497 | 0 | 0.09414 | 0.565843 | 0 | 0 | 4 | 13 | 5 | 1 | 0.292833 | 0.067343 | -4.459348 |
ZDNLLBXUMNQYIL-QBFSEMIESA-N | ZDNLLBXUMNQYIL | CCN1/C(=C2/SC(=S)N(NC(C)=O)C2=O)Sc2ccc(Cl)cc21 | geom_drugs | true | batch1 | -4.50561 | 0.247127 | 4.203021 | 5.197375 | 1.927446 | 1.066953 | 0.982215 | 0.546344 | 0.521739 | 0 | 2.284269 | 0 | 0 | 3.662259 | 0 | 0 | 0.220453 | 0 | 0 | 5 | 10 | 4 | 0 | 0 | 0.154658 | -4.50561 |
ZDPHOSSOANQHAG-UHFFFAOYSA-N | ZDPHOSSOANQHAG | CCC(CC)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 | geom_drugs | true | batch1 | -4.526191 | 0.189972 | 4.509079 | 5.135822 | 1.737272 | 1.081032 | 0.75521 | 0.520401 | 0.434783 | 0 | 2.192448 | 0 | 0 | 2.846447 | 0.639802 | 0 | 1 | 0 | 0 | 2 | 9 | 4 | 1 | 0.235333 | 0.358894 | -4.526191 |
ZDTQLBHORVPGTH-UHFFFAOYSA-O | ZDTQLBHORVPGTH | O=C(c1ccc(Cl)cc1)N1CC[NH+](CCc2ccccn2)CC1 | geom_drugs | true | batch1 | -5.697412 | 0.292358 | 1.970394 | 1.009566 | 2.058401 | 1.085448 | 1 | 1 | 0.652174 | 0 | 2.327778 | 0 | 0.091767 | 2.713408 | 0.846265 | 0.097363 | 0.96969 | 0 | 0 | 11 | 26 | 3 | 2 | 0 | 0.156119 | -5.697412 |
ZDYZJDRBGCYHTM-UHFFFAOYSA-N | ZDYZJDRBGCYHTM | CCN1CCN(Cc2c(C)[nH]c3ccc(OC)cc3c2=O)CC1 | geom_drugs | true | batch1 | -6.485114 | 0.283859 | 0.680272 | 1.668345 | 3.06618 | 1.095513 | 1 | 1 | 0.73913 | 1 | 2.08836 | 0 | 0.095567 | 4.327391 | 0.633753 | 0.131313 | 0.313014 | 0 | 0 | 14 | 27 | 4 | 2 | 0 | 0.132515 | -6.485114 |
ZEHLNJXRHJCSRX-DJKKODMXSA-N | ZEHLNJXRHJCSRX | COc1cc(/C=N/Nc2ccc(F)cc2F)cc(OC)c1OC | geom_drugs | true | batch1 | -5.50893 | 0.256017 | 2.464205 | 3.892282 | 2.483155 | 0.997075 | 1 | 0.99462 | 0.608696 | 0 | 2.379399 | 0 | 0 | 6.725115 | 0.210793 | 0 | 0.759686 | 0 | 0 | 5 | 18 | 2 | 0 | 0 | 0.178314 | -5.50893 |
ZEIHANGGZGAMMP-UHFFFAOYSA-O | ZEIHANGGZGAMMP | CC(C)CCN(C)C1CC[NH+](S(=O)(=O)c2ccc(F)cc2)CC1 | geom_drugs | true | batch1 | -5.965254 | 0.275787 | 1.050887 | 2.723413 | 2.653435 | 1.159111 | 1 | 1 | 0.73913 | 0 | 2.198211 | 0 | 0.056877 | 4.49861 | 0.503999 | 0.086702 | 0.890277 | 0 | 0 | 7 | 25 | 4 | 1 | 0 | 0.156041 | -5.965254 |
ZERCZXVORUWRJW-GOSISDBHSA-N | ZERCZXVORUWRJW | CC(C)C[C@@H](CC#N)N1CCN(Cc2ccccc2)CCC1=O | geom_drugs | true | batch1 | -5.410001 | 0.304122 | 3.886025 | 4.780682 | 1.673903 | 1.146523 | 1 | 1 | 0.565217 | 0 | 2.285589 | 0 | 0.119688 | 2.85145 | 0.621108 | 0.123379 | 1 | 0 | 0 | 6 | 25 | 2 | 2 | 0 | 0.140163 | -5.410001 |
ZFEUUJJLPYBRMZ-UHFFFAOYSA-N | ZFEUUJJLPYBRMZ | CNC(=S)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 | geom_drugs | true | batch1 | -6.515533 | 0.241227 | 0.56249 | 2.233528 | 2.882043 | 1.078767 | 1 | 1 | 0.73913 | 1 | 1.989361 | 0 | 0 | 2.080884 | 0.050648 | 0 | 0.833212 | 0 | 0 | 11 | 24 | 4 | 2 | 0 | 0.181171 | -6.515533 |
ZFHUNFHZZOZXLF-UHFFFAOYSA-N | ZFHUNFHZZOZXLF | CCCOc1ccc(C(=O)NCC(C)(C)N2CCOCC2)cc1 | geom_drugs | true | batch1 | -5.133368 | 0.265353 | 0.723275 | 1.550761 | 2.925724 | 1.144086 | 1 | 1 | 0.652174 | 0 | 2.20677 | 0 | 0.033501 | 4.730926 | 0 | 0.120379 | 0.917508 | 0 | 0 | 4 | 23 | 4 | 2 | 0 | 0.112937 | -5.133368 |
ZFIJJDPVZOSOIG-UHFFFAOYSA-N | ZFIJJDPVZOSOIG | COc1cccc(C(=O)NC(=S)Nc2ccc(N(C)C)cc2)c1 | geom_drugs | true | batch1 | -4.734197 | 0.251594 | 1.555094 | 2.394004 | 3.320286 | 1.066294 | 1 | 0.915153 | 0.695652 | 0 | 2.253592 | 0 | 0 | 1.297969 | 0.680598 | 0 | 1 | 0 | 0 | 1 | 15 | 4 | 3 | 0 | 0.357902 | -4.734197 |
ZFIMCJSJHVILLE-UHFFFAOYSA-N | ZFIMCJSJHVILLE | CCc1c(O)nc(N2CCN(Cc3ccccc3)CC2)[nH]c1=O | geom_drugs | true | batch1 | -5.758322 | 0.265643 | 3.967839 | 3.947864 | 1.294026 | 1.05686 | 1 | 1 | 0.565217 | 0 | 2.111313 | 0 | 0.030462 | 5.016908 | 0.32824 | 0.06953 | 1 | 0 | 0 | 4 | 24 | 2 | 1 | 0.069222 | 0.139378 | -5.758322 |
ZFLRRPBWUZPYEC-UHFFFAOYSA-N | ZFLRRPBWUZPYEC | CC(=O)c1cccc(NC(=S)NCCCCc2ccccc2)c1 | geom_drugs | true | batch1 | -5.089137 | 0.209286 | 4.821842 | 4.985312 | 2.383148 | 1.117133 | 0.915046 | 0.771698 | 0.434783 | 2 | 2.022812 | 0 | 0 | 6.592257 | 0 | 0 | 0.352863 | 0 | 0 | 2 | 15 | 2 | 1 | 0 | 0.193661 | -5.089137 |
ZFNAWHPUCPSXBF-UHFFFAOYSA-N | ZFNAWHPUCPSXBF | Cc1ccc(-c2ccc(=O)n(CC(=O)NCCN(C)C)n2)cc1 | geom_drugs | true | batch1 | -5.894969 | 0.286585 | 0.757493 | 1.97349 | 3.116615 | 1.080401 | 1 | 0.992984 | 0.73913 | 1 | 1.771407 | 0 | 0.100889 | 4.067067 | 0.393148 | 0.12175 | 0.306613 | 1 | 0.932274 | 8 | 17 | 6 | 2 | 0.1205 | 0.227387 | -5.894969 |
ZFUUQYOLRPPMIU-UHFFFAOYSA-N | ZFUUQYOLRPPMIU | Cc1c(CCO)sc[n+]1CC(=O)OC12CC3CC(CC(C3)C1)C2 | geom_drugs | true | batch1 | -6.363286 | 0.24303 | 1.193288 | 1.796037 | 3.08572 | 1.117649 | 1 | 1 | 0.73913 | 2 | 1.733964 | 0 | 0.027802 | 1.832083 | 0.441995 | 0.044385 | 0.679489 | 0 | 0 | 8 | 34 | 3 | 2 | 0 | 0.216221 | -6.363286 |
ZGGFRWDQZQLDKY-UHFFFAOYSA-N | ZGGFRWDQZQLDKY | CCCCOP(=O)(OCCCC)C(O)c1ccc(N(C)C)cc1 | geom_drugs | true | batch1 | -4.736014 | 0.243473 | 3.795537 | 3.986577 | 1.487596 | 1.207742 | 1 | 0.92329 | 0.478261 | 1 | 1.722707 | 0 | 0.007596 | 5.591739 | 0.321595 | 0.031747 | 0.731999 | 0 | 0 | 13 | 19 | 2 | 3 | 0 | 0.152649 | -4.736014 |
ZGHXUFXSKLWKHB-UHFFFAOYSA-N | ZGHXUFXSKLWKHB | COc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1 | geom_drugs | true | batch1 | -5.186776 | 0.237118 | 4.526628 | 5.154539 | 3.181843 | 1.014681 | 0.970955 | 0.771698 | 0.478261 | 1 | 1.92735 | 0 | 0 | 9.657858 | 0 | 0 | 0.735988 | 0 | 0 | 5 | 15 | 3 | 2 | 0.239286 | 0.187376 | -5.186776 |
ZGIHHQRIILGBKI-UHFFFAOYSA-N | ZGIHHQRIILGBKI | Cc1cccc(C)c1NC(=O)C(=O)NCCCN1CCOCC1 | geom_drugs | true | batch1 | -4.796892 | 0.270463 | 0.849716 | 2.340878 | 3.104891 | 1.102796 | 1 | 0.871403 | 0.608696 | 1 | 2.046169 | 0 | 0.06608 | 2.973946 | 0.637092 | 0.06693 | 0.81951 | 0 | 0 | 7 | 17 | 5 | 3 | 0.148194 | 0.111728 | -4.796892 |
ZGKWQVWDBKAKCD-UHFFFAOYSA-N | ZGKWQVWDBKAKCD | Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n(N)c1=O | geom_drugs | true | batch1 | -6.236918 | 0.238902 | 4.361175 | 2.771219 | 0.379855 | 0.974222 | 1 | 0.572288 | 0.521739 | 2 | 1.875524 | 0 | 0 | 1.273043 | 0.681173 | 0 | 1 | 2 | 1.317005 | 9 | 11 | 5 | 3 | 0.568148 | 0.251079 | -6.236918 |
ZGQACWAIBRDFCW-UHFFFAOYSA-N | ZGQACWAIBRDFCW | O=C(CNc1ccccc1OC(F)F)N1CCc2ccccc21 | geom_drugs | true | batch1 | -5.827636 | 0.257427 | 2.353696 | 3.540147 | 3.078264 | 0.984975 | 1 | 1 | 0.652174 | 0 | 2.313161 | 0 | 0.000003 | 8.303052 | 0 | 0.004688 | 0.617674 | 0 | 0 | 6 | 23 | 3 | 1 | 0 | 0.28879 | -5.827636 |
ZGXWLGSNVMCHAI-UHFFFAOYSA-O | ZGXWLGSNVMCHAI | COc1ccc(C[NH2+]Cc2cc(C)c(OC)cc2C)c(OC)c1 | geom_drugs | true | batch1 | -5.434525 | 0.248682 | 2.951656 | 3.93969 | 2.174892 | 1.12238 | 1 | 1 | 0.608696 | 1 | 1.91406 | 0 | 0.01826 | 5.415164 | 0 | 0.124539 | 0.227381 | 0 | 0 | 8 | 22 | 3 | 3 | 0 | 0.169202 | -5.434525 |
ZGZUIDBOBPOOSF-RVDMUPIBSA-N | ZGZUIDBOBPOOSF | N#C/C(=C\c1cc2ccccc2nc1N1CCCCC1)C(N)=O | geom_drugs | true | batch1 | -6.29841 | 0.243986 | 3.555616 | 4.462092 | 1.989177 | 1.019756 | 1 | 1 | 0.565217 | 1 | 1.757135 | 0 | 0 | 7.207042 | 0.193552 | 0 | 0.53054 | 0 | 0 | 8 | 19 | 2 | 2 | 0.1534 | 0.161884 | -6.29841 |
ZHGZBTLLWHQADW-UHFFFAOYSA-N | ZHGZBTLLWHQADW | CC12CC3CC(C)(C1)CC(C(=O)NC(=S)N1CCOCC1)(C3)C2 | geom_drugs | true | batch1 | -5.760828 | 0.250324 | 3.5345 | 3.375677 | 0.877128 | 1.137692 | 1 | 1 | 0.652174 | 0 | 2.160147 | 0 | 0 | 4.427852 | 0.331676 | 0 | 0.752564 | 0 | 0 | 16 | 32 | 2 | 2 | 0 | 0.941713 | -5.760828 |
ZHKXRIUVTZZLGI-RCCKNPSSSA-N | ZHKXRIUVTZZLGI | C/C(=N\NC(=O)CCCNc1cccc(C)c1)c1ccncc1 | geom_drugs | true | batch1 | -4.803832 | 0.218846 | 4.255665 | 4.996999 | 2.343965 | 1.084301 | 0.911024 | 0.823585 | 0.391304 | 1 | 1.937477 | 0 | 0 | 5.666606 | 0.37872 | 0 | 0.687149 | 0 | 0 | 4 | 17 | 1 | 1 | 0.021267 | 0.178945 | -4.803832 |
ZHNGFSYJZOZTLL-UHFFFAOYSA-N | ZHNGFSYJZOZTLL | Cc1ccc(C)c(N=C2CCCN2Cc2ccccc2)c1C#N | geom_drugs | true | batch1 | -5.913804 | 0.286347 | 4.104592 | 3.834029 | 0.512664 | 1.073405 | 1 | 1 | 0.565217 | 1 | 2.012327 | 0 | 0.099938 | 4.282084 | 0.525012 | 0.133925 | 1 | 0 | 0 | 6 | 23 | 2 | 0 | 0 | 0.284603 | -5.913804 |
ZHQHGRVTIMVHLK-UHFFFAOYSA-N | ZHQHGRVTIMVHLK | CCOC(=O)c1ccc(NC(=S)NCCc2ccccc2)cc1 | geom_drugs | true | batch1 | -4.16475 | 0.258242 | 2.620579 | 3.082522 | 1.347649 | 1.088086 | 1 | 0.693868 | 0.565217 | 1 | 2.079197 | 0 | 0.038305 | 2.323976 | 0.651536 | 0.046406 | 0.760723 | 0 | 0 | 7 | 12 | 4 | 3 | 0 | 0.135973 | -4.16475 |
ZIBVUALUJLHONX-UHFFFAOYSA-N | ZIBVUALUJLHONX | CCOC(=O)c1sc2nc(CN3CCCCC3)nc(Cl)c2c1C | geom_drugs | true | batch1 | -4.630101 | 0.286273 | 2.443143 | 3.615226 | 2.26009 | 1.093677 | 1 | 1 | 0.782609 | 0 | 2.266113 | 0 | 0.078631 | 3.351802 | 0 | 0.079085 | 0.46701 | 1 | 0.733636 | 11 | 27 | 3 | 1 | 0 | 0.226763 | -4.630101 |
ZIGPBNGAJFGEMT-UHFFFAOYSA-N | ZIGPBNGAJFGEMT | OC1(c2ccc3c(c2)OCO3)CCN(Cc2ccccn2)CC1 | geom_drugs | true | batch1 | -6.20288 | 0.236786 | 3.368932 | 4.450985 | 3.308671 | 1.026409 | 1 | 1 | 0.608696 | 2 | 1.80956 | 0 | 0.007262 | 6.243793 | 0 | 0.147227 | 0.632727 | 0 | 0 | 4 | 20 | 3 | 3 | 0 | 0.133294 | -6.20288 |
ZIMVRNMKAUSOED-UHFFFAOYSA-O | ZIMVRNMKAUSOED | CCc1ccc(C[NH+]2CCCC(C(=O)N3CCCCC3)C2)cc1 | geom_drugs | true | batch1 | -5.953228 | 0.304691 | 3.025489 | 3.779402 | 2.047322 | 1.170237 | 1 | 1 | 0.608696 | 0 | 2.327563 | 0 | 0.121212 | 3.864674 | 0.441832 | 0.135367 | 1 | 0 | 0 | 6 | 30 | 3 | 2 | 0 | 0.161813 | -5.953228 |
ZIZBYLAFDVCMBO-UHFFFAOYSA-N | ZIZBYLAFDVCMBO | CCNc1nc(NC(C)C)nc(N(C#N)Cc2ccccc2)n1 | geom_drugs | true | batch1 | -6.4492 | 0.231676 | 2.364248 | 1.378457 | 2.01282 | 1.063885 | 1 | 0.992984 | 0.695652 | 2 | 1.793661 | 0 | 0 | 1.889824 | 0.674747 | 0 | 0.775996 | 1 | 0.294283 | 9 | 18 | 5 | 2 | 0.354286 | 0.242435 | -6.4492 |
ZIZVXJBVSUZUOF-UHFFFAOYSA-N | ZIZVXJBVSUZUOF | CCCCn1c(N)c(C(=S)NC(=O)CC(C)C)c(=O)n(C)c1=O | geom_drugs | true | batch1 | -4.347746 | 0.221165 | 4.653431 | 5.882569 | 2.896772 | 1.124932 | 0.962878 | 0.676062 | 0.434783 | 2 | 2.041052 | 0 | 0.000016 | 8.560595 | 0 | 0.042824 | 0.117367 | 0 | 0 | 5 | 15 | 3 | 0 | 0.279429 | 0.145391 | -4.347746 |
ZJCZCLKWSRDZEM-LFIBNONCSA-N | ZJCZCLKWSRDZEM | COc1ccc(S(=O)(=O)/C(C#N)=C/Nc2cccc(F)c2)cc1 | geom_drugs | true | batch1 | -6.646952 | 0.246078 | 0.90314 | 1.717246 | 3.351055 | 0.996502 | 1 | 0.96704 | 0.695652 | 1 | 2.034548 | 0 | 0 | 1.578608 | 0.51606 | 0 | 1 | 1 | 0.491331 | 8 | 17 | 4 | 2 | 0.255867 | 0.281507 | -6.646952 |
ZJHDSFDVSUFLJO-UHFFFAOYSA-N | ZJHDSFDVSUFLJO | O=C(CCSCCc1ccncc1)NCCCN1CCOCC1 | geom_drugs | true | batch1 | -5.152521 | 0.246329 | 0.601952 | 1.823325 | 3.265318 | 1.168115 | 1 | 1 | 0.608696 | 1 | 1.936467 | 0 | 0.013724 | 5.640227 | 0 | 0.121632 | 1 | 0 | 0 | 7 | 24 | 2 | 1 | 0 | 0.191975 | -5.152521 |
ZJULAQNTCWXSFT-UHFFFAOYSA-O | ZJULAQNTCWXSFT | COC(=O)c1ccc(CC(C(=O)c2ccccc2)[NH+](C)C)cc1 | geom_drugs | true | batch1 | -5.095538 | 0.268566 | 2.909103 | 3.899785 | 3.189553 | 1.085591 | 1 | 1 | 0.608696 | 0 | 2.221628 | 0 | 0.038902 | 3.073181 | 0 | 0.078118 | 0.507328 | 0 | 0 | 2 | 24 | 3 | 2 | 0 | 0.139483 | -5.095538 |
ZKECSKCNUYCLFK-CCEZHUSRSA-N | ZKECSKCNUYCLFK | CCOC(=O)/C(C(N)=NCc1ccco1)=C(/O)c1ccccc1 | geom_drugs | true | batch1 | -4.474846 | 0.23013 | 4.27672 | 3.727659 | 0.562286 | 1.027728 | 0.90278 | 0.64605 | 0.434783 | 0 | 2.162755 | 0 | 0.002231 | 6.280835 | 0.256659 | 0.047876 | 0.435533 | 0 | 0 | 5 | 12 | 3 | 3 | 0.317083 | 0.8205 | -4.474846 |
ZKFWBQZWZFPJSL-UHFFFAOYSA-N | ZKFWBQZWZFPJSL | CC1(C)CC2CC(C)(CN2Cc2c(O)ccc3ccccc23)C1 | geom_drugs | true | batch1 | -5.632166 | 0.282127 | 3.995039 | 4.394176 | 1.497654 | 1.109735 | 1 | 1 | 0.565217 | 1 | 1.830627 | 0 | 0.092236 | 4.091644 | 0.426892 | 0.112517 | 0.503235 | 1 | 0.244959 | 15 | 31 | 1 | 2 | 0 | 0.353789 | -5.632166 |
ZKLDYDCSNHFFOV-UHFFFAOYSA-N | ZKLDYDCSNHFFOV | COc1ccccc1NC(=S)N(Cc1cccs1)C1CCCC1 | geom_drugs | true | batch1 | -5.755419 | 0.240391 | 3.28446 | 4.363166 | 1.892458 | 1.129806 | 1 | 1 | 0.652174 | 1 | 2.053396 | 0 | 0 | 4.227521 | 0.397754 | 0 | 0.7463 | 0 | 0 | 9 | 25 | 2 | 2 | 0 | 0.184063 | -5.755419 |
ZKNITGHNFNFMLL-UHFFFAOYSA-N | ZKNITGHNFNFMLL | Cc1c(NC(=S)NC(=O)Cc2ccccc2)cccc1C(=O)O | geom_drugs | true | batch1 | -4.930978 | 0.243206 | 4.061456 | 5.015651 | 3.148573 | 1.031283 | 1 | 0.84546 | 0.521739 | 1 | 1.938887 | 0 | 0 | 2.997028 | 0 | 0 | 0.472395 | 0 | 0 | 3 | 16 | 2 | 1 | 0.122867 | 0.123614 | -4.930978 |
ZKNLYCRPENVYGC-UHFFFAOYSA-N | ZKNLYCRPENVYGC | COc1cc2c(cc1OC)-c1cc(NC3CC3)nc(=O)n1CC2 | geom_drugs | true | batch1 | -5.425729 | 0.26064 | 3.134115 | 3.583224 | 1.419178 | 1.016057 | 1 | 1 | 0.695652 | 1 | 2.064322 | 0 | 0.036379 | 2.29744 | 0.196166 | 0.044596 | 0.742517 | 1 | 0.276589 | 10 | 21 | 4 | 2 | 0.059778 | 0.185445 | -5.425729 |
ZKWBMFJRROCNHI-IBGZPJMESA-N | ZKWBMFJRROCNHI | CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CCC1CCCC1 | geom_drugs | true | batch1 | -3.729433 | 0.2562 | 4.120985 | 4.839451 | 1.806341 | 1.173821 | 1 | 0.771698 | 0.478261 | 0 | 2.33461 | 0 | 0.013482 | 4.624522 | 0.16172 | 0.044783 | 0.70066 | 0 | 0 | 4 | 15 | 3 | 0 | 0 | 0.141102 | -3.729433 |
ZLCCOZORKUJXSJ-UHFFFAOYSA-N | ZLCCOZORKUJXSJ | CC(Nc1cc(N2CCCC2)ccc1[N+](=O)[O-])c1ccccc1 | geom_drugs | true | batch1 | -4.514868 | 0.252205 | 4.48035 | 4.790315 | 1.698444 | 1.05038 | 1 | 1 | 0.478261 | 0 | 2.377023 | 0 | 0 | 5.741482 | 0.13264 | 0 | 0.784979 | 0 | 0 | 6 | 21 | 1 | 2 | 0 | 0.186082 | -4.514868 |
ZLCGMHFAURPKSR-UHFFFAOYSA-N | ZLCGMHFAURPKSR | CC(C)CNC1=C(C(=S)Nc2ccccc2)C(=O)CC(C)(C)C1 | geom_drugs | true | batch1 | -5.111644 | 0.213912 | 4.871782 | 4.422581 | -0.059866 | 1.155699 | 0.89481 | 0.719811 | 0.434783 | 1 | 2.011025 | 0 | 0 | 6.670033 | 0 | 0 | 1 | 0 | 0 | 7 | 13 | 1 | 2 | 0 | 0.162472 | -5.111644 |
ZLFSDULZRLGADG-UHFFFAOYSA-O | ZLFSDULZRLGADG | O=C(c1ccc(Cl)cc1)C(C[NH+]1CCCCC1)c1ccccc1 | geom_drugs | true | batch1 | -5.553411 | 0.257003 | 3.748745 | 4.412881 | 1.628937 | 1.113491 | 1 | 0.945165 | 0.521739 | 1 | 2.077243 | 0 | 0.036515 | 5.069133 | 0.355121 | 0.087457 | 0.833403 | 0 | 0 | 4 | 18 | 2 | 1 | 0 | 0.292043 | -5.553411 |
ZLFSWGJKLUHBMU-XDJHFCHBSA-N | ZLFSWGJKLUHBMU | CCOC(=O)/C(=N\Nc1ccccc1Cl)N1CC(C)OC(C)C1 | geom_drugs | true | batch1 | -3.823766 | 0.25915 | 4.717035 | 4.754458 | 1.20312 | 1.100961 | 1 | 0.901416 | 0.521739 | 0 | 2.355541 | 0 | 0.018652 | 4.766832 | 0.45557 | 0.034456 | 1 | 0 | 0 | 12 | 20 | 4 | 3 | 0.035111 | 0.133783 | -3.823766 |
ZLHNNFMCOMWKIB-OVCLIPMQSA-N | ZLHNNFMCOMWKIB | COc1ccc(/C=N/NC(=S)NC2CCS(=O)(=O)C2)cc1OC | geom_drugs | true | batch1 | -4.943698 | 0.251131 | 0.427801 | 1.368504 | 3.137458 | 1.082581 | 1 | 0.793573 | 0.565217 | 0 | 2.225135 | 0 | 0 | 2.924582 | 0.173152 | 0 | 0.222166 | 0 | 0 | 4 | 14 | 3 | 1 | 0.207286 | 0.156617 | -4.943698 |
ZLMGMAUGIYWFRM-UHFFFAOYSA-O | ZLMGMAUGIYWFRM | COc1ccc(C(=O)N2CC[NH+](Cc3ccccn3)CC2)cc1 | geom_drugs | true | batch1 | -6.071824 | 0.261905 | 1.767479 | 3.438038 | 2.521502 | 1.063283 | 1 | 1 | 0.73913 | 0 | 2.189989 | 0 | 0.022684 | 5.263519 | 0.152525 | 0.131542 | 0.248415 | 0 | 0 | 5 | 26 | 4 | 3 | 0 | 0.266482 | -6.071824 |
ZLOIZUKPXTWIAX-UHFFFAOYSA-N | ZLOIZUKPXTWIAX | Cc1cccc(N2CCN(Cc3nc(CC4CC4)no3)CC2)n1 | geom_drugs | true | batch1 | -4.7441 | 0.258475 | 2.474474 | 1.936394 | 2.988914 | 1.074925 | 1 | 1 | 0.695652 | 1 | 1.889887 | 0 | 0.038097 | 5.392666 | 0.376924 | 0.126735 | 0.289292 | 0 | 0 | 7 | 26 | 5 | 1 | 0 | 0.111078 | -4.7441 |
ZLVIDDHFZBYFPT-UHFFFAOYSA-N | ZLVIDDHFZBYFPT | CCOC(=O)c1ccc(NC(=S)Nc2cc(C)cc(C)n2)cc1 | geom_drugs | true | batch1 | -4.190928 | 0.25936 | 4.294549 | 4.394683 | 1.555753 | 1.071455 | 1 | 0.897347 | 0.478261 | 0 | 2.335508 | 0 | 0.017619 | 2.121386 | 0 | 0.047133 | 0.513752 | 0 | 0 | 5 | 18 | 2 | 1 | 0.021667 | 0.242535 | -4.190928 |
ZMANJYIMOJSBKQ-UHFFFAOYSA-O | ZMANJYIMOJSBKQ | O=C(C1CCC[NH+](Cc2cc(Br)ccc2O)C1)N1CCCCC1 | geom_drugs | true | batch1 | -6.808206 | 0.275131 | 2.395711 | 1.448065 | 1.616736 | 1.144631 | 1 | 1 | 0.652174 | 1 | 1.844571 | 0 | 0.077459 | 1.928931 | 0.879344 | 0.116007 | 1 | 0 | 0 | 12 | 34 | 3 | 3 | 0 | 0.141362 | -6.808206 |
ZMFLEPVMDAVMIG-UHFFFAOYSA-N | ZMFLEPVMDAVMIG | OC(CN1CCCCC1)Cn1c2ccccc2c2ccccc21 | geom_drugs | true | batch1 | -5.46464 | 0.264855 | 3.772093 | 3.822057 | 1.164212 | 1.078968 | 1 | 1 | 0.521739 | 1 | 1.918972 | 0 | 0.052518 | 2.458836 | 0 | 0.120499 | 0.542371 | 0 | 0 | 8 | 22 | 3 | 2 | 0 | 0.137689 | -5.46464 |
ZMGJNUKBAFEFMK-UHFFFAOYSA-N | ZMGJNUKBAFEFMK | C=CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(N(C)C)cc1 | geom_drugs | true | batch1 | -5.795041 | 0.238838 | 4.088771 | 4.372228 | 1.232035 | 1.060244 | 0.984786 | 0.92329 | 0.434783 | 1 | 1.742242 | 0 | 0.001858 | 6.343804 | 0.191467 | 0.043963 | 0.788731 | 0 | 0 | 10 | 19 | 1 | 2 | 0.029639 | 0.188968 | -5.795041 |
ZMHWYGWVWWUMJD-UHFFFAOYSA-N | ZMHWYGWVWWUMJD | CN(C)C(CNC(=O)Cc1c(Cl)cccc1Cl)c1ccccc1 | geom_drugs | true | batch1 | -6.295029 | 0.2514 | 2.780175 | 4.065111 | 2.274154 | 1.124731 | 1 | 1 | 0.565217 | 0 | 2.209126 | 0 | 0.002134 | 6.864799 | 0 | 0.122562 | 0.311852 | 0 | 0 | 2 | 20 | 2 | 1 | 0 | 0.119932 | -6.295029 |
ZMMIFRVJPCCYOV-UHFFFAOYSA-N | ZMMIFRVJPCCYOV | COc1cccc(NC(=O)C(c2ccccc2)N2CCCC2)c1 | geom_drugs | true | batch1 | -4.781386 | 0.244965 | 3.974412 | 5.184171 | 2.207237 | 1.069763 | 0.970955 | 0.771698 | 0.478261 | 0 | 2.268399 | 0 | 0.00165 | 6.902139 | 0 | 0.101547 | 0.511962 | 0 | 0 | 5 | 15 | 3 | 1 | 0 | 0.123087 | -4.781386 |
ZMMQNEGRPHQCHH-UHFFFAOYSA-N | ZMMQNEGRPHQCHH | O=C(NC(=S)NNC(=O)c1ccc(Cl)cc1Cl)c1cccnc1 | geom_drugs | true | batch1 | -4.73934 | 0.244031 | 1.808691 | 2.984319 | 2.03119 | 1.019154 | 1 | 0.641981 | 0.652174 | 1 | 1.909564 | 0 | 0 | 4.275025 | 0.388411 | 0 | 0.273311 | 0 | 0 | 2 | 10 | 6 | 3 | 0.385333 | 0.166425 | -4.73934 |
ZNAPADWWBWFMCQ-HNNXBMFYSA-N | ZNAPADWWBWFMCQ | Cn1cc(C(=O)C(=O)N[C@H]2CN3CCC2CC3)c2ccccc21 | geom_drugs | true | batch1 | -6.024002 | 0.256025 | 1.039203 | 1.099378 | 2.909561 | 1.038595 | 1 | 1 | 0.782609 | 0 | 2.258267 | 0 | 0.007204 | 6.270441 | 0 | 0.152117 | 0.308882 | 0 | 0 | 6 | 23 | 5 | 2 | 0 | 0.143922 | -6.024002 |
ZNDPSOIYDVBGPV-UHFFFAOYSA-N | ZNDPSOIYDVBGPV | CC(C)CCNc1nc(-c2ccco2)c2c(c1C#N)CCCC2 | geom_drugs | true | batch1 | -3.873229 | 0.181926 | 5.058331 | 5.605945 | 1.297591 | 1.085477 | 0.763454 | 0.64605 | 0.391304 | 1 | 2.041737 | 0 | 0 | 5.711185 | 0.361199 | 0 | 1 | 0 | 0 | 2 | 12 | 2 | 2 | 0.015417 | 0.369607 | -3.873229 |
ZNQJYLXCHYRDNX-XDHOZWIPSA-N | ZNQJYLXCHYRDNX | C=CCc1c(C)nc(C)nc1N/N=C/c1ccc(N(C)C)cc1 | geom_drugs | true | batch1 | -4.942229 | 0.240822 | 2.777187 | 3.720964 | 2.307154 | 1.097233 | 1 | 1 | 0.565217 | 1 | 2.06919 | 0 | 0 | 5.349657 | 0 | 0 | 0.487333 | 0 | 0 | 6 | 22 | 3 | 1 | 0 | 0.144847 | -4.942229 |
ZNQLOLYYOWTNDM-UHFFFAOYSA-N | ZNQLOLYYOWTNDM | O=[N+]([O-])c1ccc(N2CCN(c3ccc(O)cc3)CC2)c(Cl)c1 | geom_drugs | true | batch1 | -7.025418 | 0.253967 | 0.649974 | 1.163628 | 3.053118 | 1.020014 | 1 | 1 | 0.695652 | 0 | 2.375509 | 0 | 0 | 6.949429 | 0.891863 | 0 | 0.461508 | 0 | 0 | 6 | 25 | 3 | 3 | 0.082083 | 0.173444 | -7.025418 |
ZNWPRAYOWJVCQE-UHFFFAOYSA-N | ZNWPRAYOWJVCQE | CC1=CC(=C2C(=O)NC(=O)NC2=O)C=C(C(F)(F)F)N1C(C)C | geom_drugs | true | batch1 | -4.480394 | 0.263791 | 2.90171 | 3.682019 | 1.778911 | 0.953778 | 1 | 0.766414 | 0.695652 | 0 | 2.210432 | 0 | 0.003109 | 5.552744 | 0.415589 | 0.012407 | 0.704352 | 1 | 0.2854 | 7 | 12 | 6 | 3 | 0.3085 | 0.134141 | -4.480394 |
ZOAQYHQNVPIKDS-UHFFFAOYSA-N | ZOAQYHQNVPIKDS | O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccccc1N1CCCC1 | geom_drugs | true | batch1 | -4.563338 | 0.251061 | 2.481608 | 3.758665 | 2.161829 | 1.085563 | 1 | 1 | 0.608696 | 0 | 2.333178 | 0 | 0 | 3.074999 | 0.539438 | 0 | 0.949246 | 0 | 0 | 2 | 18 | 2 | 1 | 0 | 0.115756 | -4.563338 |
ZOKXEXIAJFDXMA-UHFFFAOYSA-N | ZOKXEXIAJFDXMA | O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc([N+](=O)[O-])o1 | geom_drugs | true | batch1 | -6.509665 | 0.246935 | 2.92389 | 3.285008 | 1.313988 | 0.992 | 1 | 1 | 0.652174 | 1 | 1.917742 | 0 | 0.000796 | 7.28786 | 0.453027 | 0.051885 | 0.545707 | 0 | 0 | 6 | 21 | 3 | 2 | 0.204429 | 0.14933 | -6.509665 |
ZOOJXOYUCLIFLM-UHFFFAOYSA-N | ZOOJXOYUCLIFLM | CCCC12CN3CC(CCC)(CN(C1)C3c1ccccn1)C2=O | geom_drugs | true | batch1 | -5.33498 | 0.28977 | 3.951995 | 4.447098 | 1.510555 | 1.108817 | 1 | 0.945165 | 0.565217 | 1 | 2.077826 | 0 | 0.10919 | 3.585475 | 0.528712 | 0.113322 | 1 | 0 | 0 | 8 | 18 | 3 | 1 | 0 | 0.119442 | -5.33498 |
ZOWHLVLONWWTKD-LFIBNONCSA-N | ZOWHLVLONWWTKD | COc1ccc(/C(=C/Nc2cccc(Br)c2)C(C)=O)cc1OC | geom_drugs | true | batch1 | -4.793067 | 0.251061 | 2.64451 | 3.512641 | 2.872875 | 1.085563 | 1 | 1 | 0.695652 | 0 | 2.141384 | 0 | 0 | 4.818317 | 0.49218 | 0 | 1 | 0 | 0 | 5 | 24 | 4 | 3 | 0 | 0.412202 | -4.793067 |
ZOXITHPKYIFOSD-UHFFFAOYSA-N | ZOXITHPKYIFOSD | CSc1ccc(C(=O)C2CCCN(Cc3cccnc3)C2)cc1 | geom_drugs | true | batch1 | -6.144296 | 0.265278 | 1.618412 | 2.778859 | 2.800647 | 1.104573 | 1 | 1 | 0.608696 | 0 | 2.182563 | 0 | 0.0324 | 4.850845 | 0 | 0.128075 | 0.67043 | 0 | 0 | 2 | 24 | 2 | 0 | 0 | 0.183507 | -6.144296 |
ZOXQYFLPDQGMDX-UHFFFAOYSA-O | ZOXQYFLPDQGMDX | C[NH+]1CCCC(CC2Oc3ccccc3Sc3ccccc32)C1 | geom_drugs | true | batch1 | -4.902511 | 0.250672 | 4.214088 | 4.642241 | 1.249377 | 1.109735 | 1 | 0.867335 | 0.521739 | 0 | 2.197422 | 0 | 0.000112 | 8.248411 | 0 | 0.130814 | 0.680359 | 0 | 0 | 5 | 15 | 1 | 1 | 0 | 0.165499 | -4.902511 |
ZOXYLXQHVJITPM-UHFFFAOYSA-N | ZOXYLXQHVJITPM | COC(=O)C(NC(C)=O)(Nc1nc2c(s1)CCCC2)C(F)(F)F | geom_drugs | true | batch1 | -4.637889 | 0.240285 | 4.477551 | 4.263659 | 0.823744 | 1.003871 | 1 | 0.672413 | 0.608696 | 2 | 1.977665 | 0 | 0.011009 | 3.575177 | 0 | 0.022806 | 0.989893 | 0 | 0 | 5 | 12 | 5 | 2 | 0.282222 | 0.197471 | -4.637889 |
ZPKSASKOOWGXOQ-UHFFFAOYSA-N | ZPKSASKOOWGXOQ | Nc1nnc(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)s1 | geom_drugs | true | batch1 | -4.983798 | 0.222337 | 4.020056 | 5.372091 | 2.424966 | 1.030136 | 0.875831 | 0.346934 | 0.478261 | 0 | 2.117016 | 0 | 0.000228 | 7.494272 | 0 | 0.045905 | 0.346251 | 0 | 0 | 2 | 5 | 5 | 1 | 0.651019 | 0.172896 | -4.983798 |
ZPLCZWCJNKXDMT-UHFFFAOYSA-N | ZPLCZWCJNKXDMT | CCCCCCCCNc1nc(Cl)nc(NCc2ccco2)n1 | geom_drugs | true | batch1 | -4.357288 | 0.240413 | 1.942799 | 1.742575 | 3.397486 | 1.127427 | 1 | 0.733609 | 0.608696 | 1 | 1.921421 | 0 | 0 | 2.820699 | 0.696443 | 0 | 0.769355 | 0 | 0 | 4 | 13 | 6 | 2 | 0.2645 | 0.200023 | -4.357288 |
ZPNVGJSOFAGSBR-XDHOZWIPSA-N | ZPNVGJSOFAGSBR | COCCNC(=S)N/N=C(\C)c1ccc2cc(OC)ccc2c1 | geom_drugs | true | batch1 | -5.405901 | 0.240878 | 0.930192 | 1.388051 | 3.086248 | 1.094222 | 1 | 0.96704 | 0.652174 | 1 | 2.088282 | 0 | 0 | 3.598509 | 0.129562 | 0 | 0.168817 | 0 | 0 | 4 | 17 | 3 | 1 | 0 | 0.172159 | -5.405901 |
ZPRFXZHLKQVOAC-UHFFFAOYSA-N | ZPRFXZHLKQVOAC | CCC(=O)NC(Nc1cc(C)cc(C)n1)(C(F)(F)F)C(F)(F)F | geom_drugs | true | batch1 | -5.68171 | 0.272001 | 1.071705 | 1.525423 | 3.092488 | 0.967513 | 1 | 1 | 0.913043 | 0 | 2.198251 | 0 | 0.026795 | 1.45389 | 0.571796 | 0.057422 | 1 | 0 | 0 | 5 | 21 | 4 | 0 | 0 | 0.81668 | -5.68171 |
ZPUADGGJNKSSCD-UHFFFAOYSA-N | ZPUADGGJNKSSCD | CCN(CC)CCC#CC(O)(c1ccccc1)c1ccccc1 | geom_drugs | true | batch1 | -5.004135 | 0.295901 | 3.501557 | 4.099905 | 1.48107 | 1.136373 | 1 | 1 | 0.478261 | 1 | 1.691166 | 0 | 0.12348 | 2.954609 | 0.020163 | 0.125353 | 0.275069 | 1 | 0.366492 | 8 | 25 | 1 | 2 | 0 | 0.16713 | -5.004135 |
ZPWNVDMZEZGFML-UHFFFAOYSA-O | ZPWNVDMZEZGFML | c1ccc2c(NCC3CCCO3)nc([NH+]3CCCCC3)nc2c1 | geom_drugs | true | batch1 | -4.936855 | 0.240838 | 4.034916 | 4.503859 | 1.19278 | 1.074667 | 1 | 0.92329 | 0.565217 | 2 | 1.915023 | 0 | 0.021109 | 3.946023 | 0 | 0.048521 | 0.47494 | 0 | 0 | 5 | 18 | 4 | 2 | 0 | 0.139088 | -4.936855 |
ZPZSCXGHXLYBKH-UHFFFAOYSA-N | ZPZSCXGHXLYBKH | COc1ccc(C(=O)NNC(=S)NC(=O)c2cccnc2)cc1 | geom_drugs | true | batch1 | -4.769574 | 0.235239 | 2.321873 | 3.761233 | 2.133492 | 1.004846 | 1 | 0.693868 | 0.608696 | 2 | 1.936313 | 0 | 0 | 2.737389 | 0 | 0 | 0.620597 | 0 | 0 | 3 | 12 | 5 | 1 | 0.385119 | 0.095876 | -4.769574 |
ZQEDOFVWIXOUOD-UHFFFAOYSA-N | ZQEDOFVWIXOUOD | O=C(NCc1ccccc1Cl)C1CCN(c2cnccn2)CC1 | geom_drugs | true | batch1 | -5.923182 | 0.241833 | 0.909687 | 1.709319 | 3.345398 | 1.059527 | 1 | 1 | 0.73913 | 1 | 2.018968 | 0 | 0 | 1.368155 | 0.738332 | 0 | 1 | 0 | 0 | 6 | 24 | 5 | 2 | 0 | 0.211031 | -5.923182 |
ZQGATDGLYABDTH-UHFFFAOYSA-N | ZQGATDGLYABDTH | CC(C)c1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1 | geom_drugs | true | batch1 | -5.425356 | 0.24031 | 3.070521 | 3.930425 | 2.682721 | 1.167398 | 1 | 1 | 0.608696 | 1 | 2.053909 | 0 | 0.000341 | 7.300075 | 0.180851 | 0.045667 | 0.259837 | 0 | 0 | 5 | 27 | 1 | 0 | 0 | 0.141175 | -5.425356 |
ZQJXTWCRKDUYGI-UHFFFAOYSA-N | ZQJXTWCRKDUYGI | COc1ccc(SCCN2CCN(CC(C)C)CCC2=O)cc1 | geom_drugs | true | batch1 | -6.245049 | 0.27406 | 0.964015 | 1.665511 | 3.270847 | 1.178581 | 1 | 1 | 0.695652 | 0 | 2.153695 | 0 | 0.053205 | 4.503233 | 0.687411 | 0.08135 | 0.789462 | 0 | 0 | 8 | 27 | 2 | 2 | 0 | 0.225983 | -6.245049 |
ZRYCVXMUHVDEHL-UHFFFAOYSA-N | ZRYCVXMUHVDEHL | CN1CCN(C2CCN(c3cccc(Cl)c3)CC2)CC1CCO | geom_drugs | true | batch1 | -6.88293 | 0.288628 | 1.434156 | 1.165406 | 2.391398 | 1.161692 | 1 | 1 | 0.695652 | 1 | 1.796372 | 0 | 0.107661 | 2.952682 | 0.409221 | 0.10932 | 0.619547 | 0 | 0 | 8 | 30 | 2 | 3 | 0 | 0.150665 | -6.88293 |
ZRYKGGKSLXRCGO-UHFFFAOYSA-N | ZRYKGGKSLXRCGO | Cc1ccc(C)c(NC(NC(=O)c2cccnc2)C(Cl)(Cl)Cl)c1 | geom_drugs | true | batch1 | -4.825571 | 0.201939 | 4.743613 | 6.043421 | 2.429984 | 1.106495 | 0.885081 | 0.797642 | 0.391304 | 2 | 1.786858 | 0 | 0 | 7.075133 | 0.03812 | 0 | 0.71899 | 0 | 0 | 5 | 16 | 1 | 0 | 0 | 0.181124 | -4.825571 |
ZSAQDUXUARERFW-UHFFFAOYSA-N | ZSAQDUXUARERFW | CCCNC(=S)N1CCC(NC(=O)Nc2ccc(C)cc2)CC1 | geom_drugs | true | batch1 | -5.066701 | 0.269783 | 1.814121 | 2.968329 | 2.879327 | 1.147986 | 1 | 1 | 0.73913 | 0 | 2.148394 | 0 | 0.0434 | 3.201395 | 0.472674 | 0.0434 | 0.760778 | 0 | 0 | 5 | 23 | 4 | 3 | 0 | 0.180766 | -5.066701 |
ZSIRYYRORBEFAD-UHFFFAOYSA-N | ZSIRYYRORBEFAD | Cc1cccc(N/C(N)=N/c2nc(C(F)(F)F)cc(=O)[nH]2)c1C | geom_drugs | true | batch1 | -4.687508 | 0.252762 | 3.913749 | 4.199617 | 1.264925 | 0.951914 | 1 | 0.971109 | 0.565217 | 1 | 1.766845 | 0 | 0.000007 | 8.359516 | 0.268561 | 0.011589 | 0.415328 | 0 | 0 | 5 | 19 | 3 | 3 | 0.301333 | 0.115458 | -4.687508 |
ZSNPFVQWNBJOER-UHFFFAOYSA-N | ZSNPFVQWNBJOER | CCN(CC(=O)Nc1ccc(OC)c(Cl)c1)CC(=O)NC(C)C | geom_drugs | true | batch1 | -5.939929 | 0.232257 | 3.329053 | 4.505649 | 2.727053 | 1.135685 | 1 | 0.859258 | 0.521739 | 2 | 1.975526 | 0 | 0.00426 | 6.352852 | 0 | 0.102264 | 0.081594 | 0 | 0 | 4 | 16 | 3 | 2 | 0.088917 | 0.177883 | -5.939929 |
ZSTNWTKQUGGXAC-UHFFFAOYSA-N | ZSTNWTKQUGGXAC | COc1cc2[nH]c(=S)nc(NC3CCCCCC3)c2cc1OC | geom_drugs | true | batch1 | -6.197254 | 0.230858 | 4.043653 | 5.03707 | 2.746037 | 1.095312 | 1 | 0.945165 | 0.565217 | 2 | 1.82963 | 0 | 0 | 5.459899 | 0.351546 | 0 | 0.364807 | 0 | 0 | 9 | 18 | 3 | 3 | 0 | 0.135047 | -6.197254 |
ZSUDOUZLAVYECB-UHFFFAOYSA-N | ZSUDOUZLAVYECB | C=CCn1c(O)c(C(C)=NCCN2CCOCC2)c(=O)[nH]c1=O | geom_drugs | true | batch1 | -6.176737 | 0.259699 | 0.588629 | 1.298153 | 3.27381 | 1.05881 | 1 | 1 | 0.73913 | 1 | 2.065398 | 0 | 0.039643 | 3.759395 | 0.438665 | 0.042869 | 1 | 0 | 0 | 13 | 21 | 7 | 2 | 0.582167 | 0.151463 | -6.176737 |
ZSWPXMPCNITMAP-UHFFFAOYSA-N | ZSWPXMPCNITMAP | CCc1sc(C(=O)Nc2ccccc2N2CCOCC2)cc1C | geom_drugs | true | batch1 | -5.290993 | 0.240877 | 4.331327 | 5.253988 | 1.790424 | 1.09428 | 1 | 0.823585 | 0.478261 | 1 | 2.093741 | 0 | 0 | 4.117709 | 0.414052 | 0 | 0.737325 | 0 | 0 | 8 | 16 | 2 | 1 | 0 | 0.155025 | -5.290993 |
ZTEGUZIDROJABQ-UHFFFAOYSA-N | ZTEGUZIDROJABQ | O=C(Nc1ccc(N2CCCCC2)c(C(=O)O)c1)c1ccco1 | geom_drugs | true | batch1 | -4.506274 | 0.257721 | 3.154899 | 4.100896 | 1.895926 | 1.008631 | 1 | 0.96704 | 0.608696 | 0 | 2.3607 | 0 | 0.006286 | 6.460655 | 0.366379 | 0.089679 | 0.80686 | 0 | 0 | 4 | 17 | 3 | 3 | 0.189833 | 0.160635 | -4.506274 |
ZTUDECULDDEFNT-UHFFFAOYSA-O | ZTUDECULDDEFNT | CN1CC[NH+](CC(=O)n2c3c(c4ccccc42)CCCC3)CC1 | geom_drugs | true | batch1 | -3.265861 | 0.269976 | 6.064011 | 6.761965 | 3.28811 | 1.095455 | 0.876883 | 0.727949 | 0.347826 | 0 | 2.14136 | 0 | 0.110889 | 2.30618 | 0.783986 | 0.135404 | 1 | 0 | 0 | 2 | 17 | 2 | 1 | 0 | 0.156401 | -3.265861 |
ZTUWDDZZOUATJV-UHFFFAOYSA-N | ZTUWDDZZOUATJV | O=C(NCCN1CCOCC1)c1cc2cc(Br)ccc2oc1=O | geom_drugs | true | batch1 | -5.522541 | 0.271338 | 0.474371 | 1.832404 | 3.371282 | 1.041606 | 1 | 1 | 0.73913 | 0 | 2.193655 | 0 | 0.041587 | 2.684728 | 0 | 0.088882 | 0.756975 | 0 | 0 | 3 | 22 | 5 | 3 | 0.163611 | 0.12979 | -5.522541 |
ZTVDCGWHNGKXMY-UHFFFAOYSA-N | ZTVDCGWHNGKXMY | Cc1ccc2[nH]cc(C(=O)CN3CCC4(CC3)OCCO4)c2c1 | geom_drugs | true | batch1 | -5.927948 | 0.242263 | 0.332569 | 1.939869 | 3.383739 | 1.04909 | 1 | 1 | 0.73913 | 1 | 1.689879 | 0 | 0 | 0.954824 | 0.842057 | 0 | 1 | 0 | 0 | 2 | 24 | 4 | 2 | 0 | 0.266535 | -5.927948 |
ZUBXOYMBFVBONN-UHFFFAOYSA-N | ZUBXOYMBFVBONN | COc1ccc(CCN2Cc3c(N)cccc3C2=O)cc1OC | geom_drugs | true | batch1 | -6.567202 | 0.242761 | 0.392184 | 1.390358 | 3.214392 | 1.038996 | 1 | 1 | 0.695652 | 1 | 1.999658 | 0 | 0 | 3.036048 | 0.552851 | 0 | 1 | 0 | 0 | 6 | 24 | 2 | 4 | 0.031933 | 0.177473 | -6.567202 |
ZUBXPOQZZQKIPO-UHFFFAOYSA-N | ZUBXPOQZZQKIPO | Cc1cccc(NC(=S)NCC(c2cccnc2)N(C)C)c1C | geom_drugs | true | batch1 | -5.16136 | 0.259126 | 2.400694 | 3.092709 | 1.82615 | 1.136545 | 1 | 1 | 0.608696 | 0 | 2.259854 | 0 | 0.01954 | 5.374311 | 0 | 0.127426 | 0.210201 | 0 | 0 | 7 | 21 | 2 | 3 | 0 | 0.088255 | -5.16136 |
ZUEQFYOKRIGBPA-UHFFFAOYSA-N | ZUEQFYOKRIGBPA | COc1cccc(C2C3(C#N)C(N)=NC(OC)(OC)C23C#N)c1 | geom_drugs | true | batch1 | -6.506851 | 0.226797 | 4.313768 | 4.687176 | 1.141087 | 1.007771 | 0.927312 | 0.871403 | 0.434783 | 1 | 1.666931 | 0 | 0 | 5.967812 | 0.316787 | 0 | 0.698945 | 1 | 0.956141 | 7 | 17 | 1 | 2 | 0.127738 | 0.464192 | -6.506851 |
ZUKAYXLBAACKNP-UHFFFAOYSA-N | ZUKAYXLBAACKNP | O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1cccc(Br)c1 | geom_drugs | true | batch1 | -4.593605 | 0.243438 | 3.967961 | 4.060776 | 0.854444 | 1.027613 | 1 | 0.84546 | 0.565217 | 1 | 2.054514 | 0 | 0 | 5.359916 | 0.435423 | 0 | 0.580735 | 0 | 0 | 8 | 16 | 4 | 2 | 0 | 0.209297 | -4.593605 |
ZUNVHWDOLQDNKT-UHFFFAOYSA-N | ZUNVHWDOLQDNKT | COc1ccccc1N1CCN(c2nc(C)c(C)c(=O)[nH]2)CC1 | geom_drugs | true | batch1 | -6.639093 | 0.242058 | 2.470396 | 1.89152 | 3.006067 | 1.053821 | 1 | 1 | 0.652174 | 1 | 1.909908 | 0 | 0 | 5.459701 | 0.8313 | 0 | 0.136992 | 1 | 0.999873 | 14 | 27 | 3 | 3 | 0.012167 | 0.138775 | -6.639093 |
ZURRJBURTJNBNL-OHTSDLOESA-N | ZURRJBURTJNBNL | CC1(C)N=C(c2ccccc2)[C@@H]2C(c3ccc([N+](=O)[O-])cc3)N21 | geom_drugs | true | batch1 | -5.767481 | 0.244665 | 4.267016 | 4.333752 | 0.656029 | 1.01124 | 1 | 0.867335 | 0.521739 | 1 | 1.858622 | 0 | 0 | 7.09059 | 0.527875 | 0 | 0.568193 | 0 | 0 | 3 | 15 | 2 | 2 | 0 | 0.270927 | -5.767481 |
ZUWQYCNUFZVFOZ-UHFFFAOYSA-O | ZUWQYCNUFZVFOZ | CSc1ccc(C[NH+](C)CC(=O)Nc2c(F)cccc2F)cc1 | geom_drugs | true | batch1 | -5.389201 | 0.241527 | 4.466879 | 5.143138 | 2.96258 | 1.068387 | 1 | 1 | 0.521739 | 1 | 1.760918 | 0 | 0 | 6.884364 | 0.063117 | 0 | 0.633579 | 0 | 0 | 6 | 20 | 1 | 0 | 0 | 0.151971 | -5.389201 |
ZUWTVEMVMSPCQG-UHFFFAOYSA-N | ZUWTVEMVMSPCQG | O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1ccccc1 | geom_drugs | true | batch1 | -6.341003 | 0.283202 | 3.513124 | 3.773253 | 1.921563 | 1.02529 | 1 | 0.92329 | 0.565217 | 1 | 1.782723 | 0 | 0.088021 | 4.399312 | 0.424353 | 0.126111 | 1 | 0 | 0 | 2 | 19 | 4 | 3 | 0.064333 | 0.159409 | -6.341003 |
ZUYVUBWXXGSUOB-UHFFFAOYSA-N | ZUYVUBWXXGSUOB | O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)NCc1ccco1 | geom_drugs | true | batch1 | -6.482028 | 0.250865 | 3.418335 | 3.900451 | 2.20984 | 1.094939 | 1 | 1 | 0.608696 | 0 | 2.180482 | 0 | 0 | 4.496593 | 0.264893 | 0 | 0.537592 | 0 | 0 | 11 | 29 | 2 | 3 | 0 | 0.272221 | -6.482028 |
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