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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
SMOBCLHAZXOKDQ-ZJUUUORDSA-N | SMOBCLHAZXOKDQ | O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O | geom_drugs | true | batch1 | -6.321815 | 0.283986 | 2.159797 | 1.139872 | 1.926137 | 1.031599 | 1 | 0.72388 | 0.73913 | 1 | 1.86568 | 0 | 0.090666 | 4.01583 | 0.898206 | 0.10708 | 0.258327 | 1 | 0.99284 | 14 | 15 | 9 | 4 | 1 | 0.162821 | -6.321815 |
SMSAPDWYIWTGMJ-UHFFFAOYSA-N | SMSAPDWYIWTGMJ | COc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1[N+](=O)[O-] | geom_drugs | true | batch1 | -4.561837 | 0.263366 | 4.516089 | 4.192799 | 0.663085 | 1.047771 | 1 | 0.697937 | 0.565217 | 0 | 2.271295 | 0 | 0.02454 | 2.823093 | 0 | 0.050854 | 0.561244 | 0 | 0 | 5 | 14 | 5 | 1 | 0.472315 | 0.162717 | -4.561837 |
SMSPYSXTITXBLV-UHFFFAOYSA-N | SMSPYSXTITXBLV | CCc1c(C)sc(NC(=S)N2CC(C)OC(C)C2)c1C(=O)OC | geom_drugs | true | batch1 | -4.358017 | 0.241182 | 4.940872 | 5.588542 | 1.887951 | 1.15286 | 1 | 0.827654 | 0.434783 | 1 | 1.931236 | 0 | 0.002129 | 6.717876 | 0.37425 | 0.046966 | 0.124707 | 0 | 0 | 12 | 19 | 2 | 2 | 0 | 0.163459 | -4.358017 |
SMVBPYTVXKOVDR-UHFFFAOYSA-N | SMVBPYTVXKOVDR | CN(C)C(=O)COC(=O)c1cccnc1Nc1ccccc1F | geom_drugs | true | batch1 | -4.283266 | 0.266446 | 3.520075 | 4.507598 | 2.683327 | 0.997448 | 1 | 0.897347 | 0.565217 | 0 | 2.316623 | 0 | 0.023263 | 3.499657 | 0 | 0.047582 | 0.744014 | 0 | 0 | 5 | 18 | 4 | 3 | 0.128111 | 0.140309 | -4.283266 |
SMXRFBSCDJHLAW-UHFFFAOYSA-N | SMXRFBSCDJHLAW | CC(C)CCN1CCN(CCCc2ccccc2)CC1CCO | geom_drugs | true | batch1 | -5.642591 | 0.241021 | 3.535557 | 4.43171 | 3.009102 | 1.224344 | 1 | 1 | 0.565217 | 1 | 1.68481 | 0 | 0.002192 | 6.887811 | 0.204144 | 0.131332 | 0.294994 | 0 | 0 | 6 | 26 | 1 | 0 | 0 | 0.126043 | -5.642591 |
SNJBBJJHKPKQEZ-UHFFFAOYSA-N | SNJBBJJHKPKQEZ | CC(=O)c1cc(CN2CCN(CC=C(C)C)C(CCO)C2)cs1 | geom_drugs | true | batch1 | -5.692111 | 0.260904 | 1.202202 | 2.531417 | 2.74387 | 1.181362 | 1 | 1 | 0.608696 | 1 | 1.844861 | 0 | 0.04621 | 4.156619 | 0 | 0.116177 | 0.91107 | 0 | 0 | 3 | 24 | 2 | 1 | 0 | 0.119595 | -5.692111 |
SNLWWZFCBNHEJV-UHFFFAOYSA-N | SNLWWZFCBNHEJV | CCN1CCN(C2=CC3=CC(=C(C#N)C#N)CCC3CC2)CC1 | geom_drugs | true | batch1 | -6.144591 | 0.303728 | 2.220028 | 3.221888 | 3.041756 | 1.100932 | 1 | 1 | 0.652174 | 0 | 2.182261 | 0 | 0.117714 | 2.65584 | 0.854824 | 0.126758 | 0.855184 | 0 | 0 | 10 | 31 | 2 | 2 | 0 | 0.148607 | -6.144591 |
SNPMGCWDYLFJSY-UHFFFAOYSA-N | SNPMGCWDYLFJSY | COc1cc(C)c(NC(=S)Nc2ccc(C)c(Cl)c2)cc1OC | geom_drugs | true | batch1 | -5.360991 | 0.240759 | 3.910681 | 2.661931 | 0.599073 | 1.100846 | 1 | 1 | 0.565217 | 1 | 2.068604 | 0 | 0 | 3.344305 | 0.649644 | 0 | 0.778867 | 1 | 0.238071 | 10 | 18 | 2 | 3 | 0 | 0.19134 | -5.360991 |
SNRTYKYWDXOOJU-UHFFFAOYSA-N | SNRTYKYWDXOOJU | COc1ccc(OC)c(NC2=NC3(CCCCC3)N=C(N)N2)c1 | geom_drugs | true | batch1 | -2.953068 | 0.268316 | 3.317778 | 4.744291 | 2.318953 | 1.054939 | 1 | 0.897347 | 0.608696 | 0 | 2.117063 | 0 | 0.036232 | 4.066382 | 0.402427 | 0.043711 | 0.460815 | 0 | 0 | 6 | 18 | 5 | 3 | 0.395952 | 0.095702 | -2.953068 |
SNWMANMTUVGILJ-UHFFFAOYSA-N | SNWMANMTUVGILJ | COc1ccc(C)cc1NC(=S)NNC(=O)c1c(Br)cnn1C | geom_drugs | true | batch1 | -5.343609 | 0.24145 | 2.105326 | 3.289726 | 2.093478 | 1.070853 | 1 | 0.796846 | 0.695652 | 1 | 1.767908 | 0 | 0 | 1.460633 | 0.567353 | 0 | 0.805527 | 0 | 0 | 7 | 13 | 6 | 2 | 0.288714 | 0.169475 | -5.343609 |
SNYDDRBDECVYDS-UHFFFAOYSA-N | SNYDDRBDECVYDS | O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(F)cc1 | geom_drugs | true | batch1 | -5.395021 | 0.278787 | 1.02829 | 1.57553 | 3.273748 | 1.027125 | 1 | 0.971109 | 0.565217 | 0 | 2.130802 | 0 | 0.05626 | 4.11818 | 0 | 0.13892 | 1 | 0 | 0 | 5 | 19 | 3 | 1 | 0 | 0.110864 | -5.395021 |
SNYQIMPYPANTIK-UHFFFAOYSA-N | SNYQIMPYPANTIK | Cc1nn(-c2ccccc2)c(N)c1C(O)(C(F)(F)F)C(F)(F)F | geom_drugs | true | batch1 | -5.923719 | 0.255535 | 3.355315 | 2.660074 | 1.838779 | 0.908903 | 1 | 0.867335 | 0.608696 | 2 | 1.92511 | 0 | 0.003422 | 5.368626 | 0.592281 | 0.011089 | 0.312005 | 0 | 0 | 2 | 15 | 4 | 2 | 0.067833 | 0.125792 | -5.923719 |
SOBIZCJDCBPXTI-UHFFFAOYSA-N | SOBIZCJDCBPXTI | O=C(Nc1nccs1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 | geom_drugs | true | batch1 | -7.081676 | 0.246861 | 2.937981 | 3.949966 | 3.011515 | 0.989563 | 1 | 1 | 0.652174 | 1 | 1.944997 | 0 | 0 | 2.856242 | 0 | 0 | 0.591229 | 0 | 0 | 8 | 21 | 5 | 2 | 0.391667 | 0.186811 | -7.081676 |
SONUNVYKENPMQP-UHFFFAOYSA-O | SONUNVYKENPMQP | OCCCC[NH2+]Cc1cc(Br)ccc1OCc1ccccc1F | geom_drugs | true | batch1 | -5.946256 | 0.262592 | 3.566641 | 4.008183 | 1.529539 | 1.120258 | 1 | 0.995836 | 0.521739 | 1 | 1.907951 | 0 | 0.049118 | 5.130437 | 0.414739 | 0.124696 | 1 | 1 | 0.492708 | 9 | 19 | 1 | 3 | 0 | 0.142002 | -5.946256 |
SPCMBHSHPURQNF-UHFFFAOYSA-N | SPCMBHSHPURQNF | Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)cc1 | geom_drugs | true | batch1 | -5.219855 | 0.251039 | 2.201954 | 1.611767 | 2.697589 | 1.086538 | 1 | 1 | 0.608696 | 0 | 2.164265 | 0 | 0 | 4.330661 | 0.626402 | 0 | 0.450211 | 0 | 0 | 6 | 23 | 2 | 1 | 0 | 0.141566 | -5.219855 |
SPIOSGVWCNNJNF-UHFFFAOYSA-N | SPIOSGVWCNNJNF | COCCN(C(=S)Nc1ccccc1OC)C(C)c1cccs1 | geom_drugs | true | batch1 | -4.824335 | 0.240283 | 2.860894 | 4.014159 | 2.320608 | 1.14334 | 1 | 0.971109 | 0.608696 | 1 | 2.072337 | 0 | 0 | 3.158712 | 0.530819 | 0 | 1 | 0 | 0 | 8 | 19 | 3 | 3 | 0 | 0.680324 | -4.824335 |
SPJWAMXRKWZOQJ-UHFFFAOYSA-N | SPJWAMXRKWZOQJ | CCOC(=O)c1ccc(NC(=S)NCCCn2ccnc2)cc1 | geom_drugs | true | batch1 | -4.703992 | 0.274452 | 2.115814 | 1.477774 | 1.920323 | 1.083756 | 1 | 1 | 0.695652 | 0 | 2.289518 | 0 | 0.051886 | 1.484178 | 0.93686 | 0.108317 | 1 | 0 | 0 | 8 | 20 | 4 | 2 | 0.090889 | 0.207318 | -4.703992 |
SPMYMXGPOILGAY-UHFFFAOYSA-N | SPMYMXGPOILGAY | O=C(Nc1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1 | geom_drugs | true | batch1 | -6.209811 | 0.264209 | 1.880221 | 1.683371 | 1.966465 | 0.996473 | 1 | 1 | 0.652174 | 1 | 2.0327 | 0 | 0.040285 | 2.70392 | 0.66175 | 0.042841 | 0.684181 | 0 | 0 | 9 | 23 | 4 | 3 | 0 | 0.206228 | -6.209811 |
SPOPRSWACOHEJV-UHFFFAOYSA-N | SPOPRSWACOHEJV | CCN(CCO)C(=S)Nc1cc(C(=O)OC)ccc1C(=O)OC | geom_drugs | true | batch1 | -4.700835 | 0.215576 | 4.209332 | 4.12909 | 0.627855 | 1.081577 | 0.857572 | 0.745755 | 0.434783 | 2 | 2.049012 | 0 | 0.044506 | 3.788966 | 0.332033 | 0.048538 | 0.827907 | 0 | 0 | 6 | 14 | 2 | 4 | 0.13381 | 0.299643 | -4.700835 |
SPPYNYZUSYMNPW-UHFFFAOYSA-N | SPPYNYZUSYMNPW | C=CCCCCCCCCC(=O)NNC1=CC(=O)CC(C)(C)C1 | geom_drugs | true | batch1 | -4.389462 | 0.230049 | 1.652983 | 2.568336 | 3.328008 | 1.211957 | 1 | 1 | 0.521739 | 2 | 1.797348 | 0 | 0 | 6.833137 | 0 | 0 | 0.977403 | 0 | 0 | 8 | 23 | 3 | 0 | 0 | 0.152771 | -4.389462 |
SPTURRRAUDIHFP-UHFFFAOYSA-N | SPTURRRAUDIHFP | CCN(CC)C(=O)CSC(Nc1cccc(F)c1)=C(C#N)C#N | geom_drugs | true | batch1 | -4.651642 | 0.251524 | 3.555969 | 4.612085 | 2.14392 | 1.068473 | 1 | 0.927359 | 0.521739 | 0 | 2.263224 | 0 | 0 | 1.738439 | 0.401897 | 0 | 0.380052 | 0 | 0 | 8 | 21 | 3 | 1 | 0.1992 | 0.28942 | -4.651642 |
SPVUOUFZMMDTEC-UHFFFAOYSA-N | SPVUOUFZMMDTEC | CCN1CCN(C(c2cccs2)C(C)NC(=O)CC(C)C)CC1 | geom_drugs | true | batch1 | -4.192722 | 0.252531 | 4.317766 | 5.464766 | 2.690389 | 1.215685 | 1 | 0.901416 | 0.434783 | 0 | 2.190531 | 0 | 0.005526 | 6.391986 | 0 | 0.141149 | 0.340973 | 0 | 0 | 6 | 20 | 2 | 0 | 0 | 0.151787 | -4.192722 |
SPZRSSRGTHRRIU-UHFFFAOYSA-N | SPZRSSRGTHRRIU | CC(C)C1Nc2ccc(C(=O)NC3CCCCC3)cc2NC1=O | geom_drugs | true | batch1 | -5.929402 | 0.240904 | 2.123775 | 1.414593 | 1.902431 | 1.092903 | 1 | 1 | 0.652174 | 1 | 1.97772 | 0 | 0 | 2.045769 | 0 | 0 | 0.764715 | 0 | 0 | 4 | 24 | 2 | 3 | 0.0682 | 0.175881 | -5.929402 |
SQCFJCNVJDMZSN-UHFFFAOYSA-N | SQCFJCNVJDMZSN | CCCCc1ccc(NC(=S)NCc2ccccc2OC)cc1 | geom_drugs | true | batch1 | -5.105723 | 0.240328 | 3.355225 | 3.889725 | 2.10961 | 1.137233 | 1 | 0.997052 | 0.521739 | 1 | 2.088733 | 0 | 0 | 4.510514 | 0.267932 | 0 | 1 | 0 | 0 | 7 | 20 | 1 | 2 | 0 | 0.30915 | -5.105723 |
SQFKOZWUUJTNON-UHFFFAOYSA-N | SQFKOZWUUJTNON | Cc1ccccc1-c1nc(CN2CCC(C(=O)O)CC2)c(C)o1 | geom_drugs | true | batch1 | -5.520144 | 0.23798 | 3.448222 | 4.819391 | 2.201508 | 1.063283 | 1 | 1 | 0.608696 | 2 | 2.053214 | 0 | 0.013963 | 5.720713 | 0.16026 | 0.136735 | 0.65112 | 0 | 0 | 8 | 19 | 2 | 2 | 0.0438 | 0.125707 | -5.520144 |
SQJMTMUXLOOMQG-UHFFFAOYSA-N | SQJMTMUXLOOMQG | CCN1CCN(c2cc(N3CCCC3)c([N+](=O)[O-])cc2F)CC1 | geom_drugs | true | batch1 | -6.815424 | 0.270409 | 2.069223 | 1.61446 | 2.177507 | 1.062939 | 1 | 1 | 0.695652 | 0 | 2.170818 | 0 | 0.041556 | 4.450514 | 0 | 0.122871 | 0.435935 | 0 | 0 | 5 | 28 | 3 | 2 | 0 | 0.160461 | -6.815424 |
SQLIJVDXZQMILH-UHFFFAOYSA-N | SQLIJVDXZQMILH | CCN1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)CC1 | geom_drugs | true | batch1 | -6.125023 | 0.297713 | 0.263605 | 1.763586 | 3.275861 | 1.125821 | 1 | 1 | 0.869565 | 0 | 2.19512 | 0 | 0.105076 | 4.221592 | 0.709772 | 0.1364 | 0.327618 | 1 | 0.271832 | 16 | 28 | 6 | 2 | 0.0155 | 0.354569 | -6.125023 |
SQLSADGEPLUWCO-UHFFFAOYSA-N | SQLSADGEPLUWCO | Cc1noc(C)c1S(=O)(=O)Nc1ccccc1N1CCOCC1 | geom_drugs | true | batch1 | -3.609452 | 0.225903 | 4.723898 | 3.966568 | 2.639325 | 1.041864 | 0.893171 | 0.749823 | 0.391304 | 0 | 2.204534 | 0 | 0 | 6.376467 | 0.394855 | 0 | 0.352955 | 0 | 0 | 7 | 16 | 2 | 3 | 0.117476 | 0.620553 | -3.609452 |
SQLXWSHWQKJQLR-UHFFFAOYSA-N | SQLXWSHWQKJQLR | O=C1NC(c2ccccc2)=NC1(Nc1ccccn1)C(F)(F)F | geom_drugs | true | batch1 | -5.743464 | 0.282245 | 0.406934 | 1.778993 | 3.22874 | 0.92086 | 1 | 1 | 0.826087 | 1 | 1.705797 | 0 | 0.048771 | 3.035983 | 0 | 0.098201 | 0.545123 | 0 | 0 | 2 | 16 | 5 | 2 | 0.106333 | 0.262959 | -5.743464 |
SQOHFXHSPPSQCC-UHFFFAOYSA-N | SQOHFXHSPPSQCC | CC(C)(C)NC(=O)CSc1nc(N)c(-c2ccccc2)c(=O)[nH]1 | geom_drugs | true | batch1 | -6.174234 | 0.241273 | 2.625935 | 3.427297 | 3.307429 | 1.077047 | 1 | 0.867335 | 0.652174 | 1 | 1.797572 | 0 | 0 | 1.951931 | 0.342554 | 0 | 0.741861 | 0 | 0 | 2 | 14 | 4 | 2 | 0.454111 | 0.191909 | -6.174234 |
SQQOKMXKQMFOGJ-UHFFFAOYSA-O | SQQOKMXKQMFOGJ | CCN(CC)CCOc1cc2c(nn1)Oc1ccccc1[NH+]2C | geom_drugs | true | batch1 | -5.11165 | 0.287306 | 1.221689 | 2.399726 | 3.327016 | 1.072373 | 1 | 1 | 0.73913 | 0 | 2.272838 | 0 | 0.079781 | 1.909953 | 0.911381 | 0.120945 | 1 | 1 | 0.26791 | 7 | 20 | 6 | 4 | 0 | 0.118021 | -5.11165 |
SQRYMAHUJZNQJK-UHFFFAOYSA-N | SQRYMAHUJZNQJK | Cc1ccnc(NC(NC(=O)C(C)C)(C(F)(F)F)C(F)(F)F)c1 | geom_drugs | true | batch1 | -4.465618 | 0.240148 | 4.313103 | 4.357171 | 1.207128 | 0.964989 | 0.984981 | 0.722664 | 0.478261 | 2 | 1.935011 | 0 | 0.007874 | 5.384372 | 0.233474 | 0.051914 | 0.746505 | 0 | 0 | 11 | 14 | 3 | 0 | 0 | 0.119441 | -4.465618 |
SQSSVKLQRBTFDB-UHFFFAOYSA-N | SQSSVKLQRBTFDB | Cc1cccc(C)c1NC(=O)COC(=O)CSc1nnc(N)s1 | geom_drugs | true | batch1 | -5.339296 | 0.244937 | 3.577025 | 2.232661 | 1.842023 | 1.054853 | 0.995892 | 0.446639 | 0.521739 | 2 | 2.009129 | 0 | 0.030996 | 2.005265 | 0.509064 | 0.044288 | 0.906613 | 1 | 0.9938 | 8 | 8 | 5 | 3 | 0.561905 | 0.179374 | -5.339296 |
SRBPKVWITYPHQR-KRWDZBQOSA-O | SRBPKVWITYPHQR | O=C(O)Cc1ccc(OCC[NH2+]C[C@H](O)c2ccccc2)cc1 | geom_drugs | true | batch1 | -5.426807 | 0.300297 | 1.677805 | 1.788954 | 3.031943 | 1.075785 | 1 | 1 | 0.521739 | 1 | 1.812266 | 0 | 0.131089 | 3.769628 | 0.391384 | 0.142166 | 0.914008 | 0 | 0 | 7 | 22 | 2 | 3 | 0.1558 | 0.12696 | -5.426807 |
SRKQHKVEGWDELH-WUJWULDRSA-O | SRKQHKVEGWDELH | CCC(C)[C@@H](C(=O)N1CCNCC1)n1cc(CCCC[NH3+])nn1 | geom_drugs | true | batch1 | -5.866876 | 0.286036 | 2.743343 | 3.898999 | 2.086096 | 1.173821 | 1 | 1 | 0.652174 | 2 | 2.072798 | 0 | 0.124229 | 2.331275 | 0 | 0.150024 | 1 | 1 | 0.446649 | 7 | 23 | 5 | 2 | 0.365357 | 0.181759 | -5.866876 |
SROKXKMTKYUSNU-UHFFFAOYSA-N | SROKXKMTKYUSNU | CCCOc1ccc(C(O)(CCC)CCN2CCCCC2)cc1 | geom_drugs | true | batch1 | -5.629941 | 0.231189 | 3.226421 | 4.251404 | 2.728916 | 1.203068 | 1 | 1 | 0.608696 | 2 | 1.89237 | 0 | 0.002506 | 6.789517 | 0 | 0.125562 | 1 | 0 | 0 | 6 | 26 | 2 | 1 | 0 | 0.214992 | -5.629941 |
SRVANNIPQOGQHZ-UHFFFAOYSA-N | SRVANNIPQOGQHZ | OCC1(Cc2ccccc2)CCN(CCCC2CCCC2)CC1 | geom_drugs | true | batch1 | -5.934235 | 0.23117 | 4.3124 | 5.500441 | 3.334967 | 1.197305 | 1 | 1 | 0.521739 | 2 | 1.906778 | 0 | 0.00244 | 6.619645 | 0 | 0.090812 | 0.321306 | 0 | 0 | 5 | 23 | 1 | 1 | 0 | 0.120939 | -5.934235 |
SSCYJYNIONGSSN-UHFFFAOYSA-N | SSCYJYNIONGSSN | CCOC(=O)c1sc(N)c(C(=O)Nc2ccccc2OC)c1C | geom_drugs | true | batch1 | -5.63285 | 0.251844 | 2.818429 | 1.706876 | 1.652937 | 1.049204 | 1 | 0.871403 | 0.652174 | 2 | 1.658054 | 0 | 0.043526 | 2.741603 | 0 | 0.045874 | 0.418255 | 1 | 0.990062 | 7 | 16 | 5 | 3 | 0.425694 | 0.189058 | -5.63285 |
SSMSKYKKQKMHSH-UHFFFAOYSA-N | SSMSKYKKQKMHSH | CC(=O)NC1CC2CCCC(C1)N2CC(=O)Nc1ccccc1 | geom_drugs | true | batch1 | -6.133785 | 0.29411 | 2.359958 | 3.337914 | 3.343822 | 1.091699 | 1 | 1 | 0.695652 | 1 | 1.995641 | 0 | 0.118181 | 3.368754 | 0 | 0.119025 | 0.712558 | 1 | 0.279784 | 10 | 29 | 4 | 1 | 0.0192 | 0.148099 | -6.133785 |
SSNKJNREFFATIT-UHFFFAOYSA-N | SSNKJNREFFATIT | CCCCC(=O)OCc1nc(N)nc(Nc2ccccc2C)n1 | geom_drugs | true | batch1 | -5.08885 | 0.236654 | 3.59439 | 4.514878 | 2.213474 | 1.056774 | 1 | 0.949234 | 0.608696 | 2 | 1.738294 | 0 | 0.01048 | 0.916829 | 0.868843 | 0.038579 | 1 | 0 | 0 | 8 | 20 | 5 | 3 | 0.512143 | 0.134251 | -5.08885 |
SSNNVTDHVSNTAE-UHFFFAOYSA-N | SSNNVTDHVSNTAE | COc1ccc(CNC(=S)Nc2cc(OC)ccc2OC)cc1 | geom_drugs | true | batch1 | -5.70516 | 0.251211 | 2.212816 | 3.691361 | 2.406253 | 1.079369 | 1 | 1 | 0.73913 | 0 | 2.142485 | 0 | 0 | 3.317949 | 0.444311 | 0 | 1 | 0 | 0 | 8 | 20 | 4 | 4 | 0 | 0.148154 | -5.70516 |
STCVIGDXIMYTMI-UHFFFAOYSA-N | STCVIGDXIMYTMI | CCOCCCNC(=S)NNC(=O)CCn1nc(C)c(Br)c1C | geom_drugs | true | batch1 | -4.836941 | 0.23011 | 4.661145 | 4.958699 | 2.337655 | 1.181075 | 1 | 0.878745 | 0.434783 | 2 | 1.946811 | 0 | 0 | 6.145343 | 0 | 0 | 0.236399 | 0 | 0 | 6 | 17 | 2 | 1 | 0.096238 | 0.274588 | -4.836941 |
STJZBXJIQUEAGB-UHFFFAOYSA-N | STJZBXJIQUEAGB | COc1ccc(CCSc2nnc(C3CCCCC3)n2N)cc1 | geom_drugs | true | batch1 | -5.942338 | 0.250503 | 3.290581 | 3.176733 | 1.141011 | 1.119025 | 1 | 0.975177 | 0.608696 | 0 | 2.115029 | 0 | 0 | 3.776542 | 0.324312 | 0 | 0.70757 | 0 | 0 | 11 | 21 | 4 | 1 | 0.079467 | 0.193695 | -5.942338 |
STRWPIQSFJTHMP-UHFFFAOYSA-O | STRWPIQSFJTHMP | O=C(NCCC[NH+]1CCOCC1)C(=O)c1c[nH]c2ccccc12 | geom_drugs | true | batch1 | -5.933515 | 0.283735 | 1.029865 | 2.62171 | 2.426924 | 1.058351 | 1 | 0.992984 | 0.652174 | 2 | 1.759767 | 0 | 0.115239 | 3.678279 | 0.756087 | 0.122022 | 1 | 0 | 0 | 5 | 18 | 4 | 4 | 0.173667 | 0.102773 | -5.933515 |
STTINUWGALUHJH-UHFFFAOYSA-N | STTINUWGALUHJH | CC1CCCC(C)N1CC(C)(C)NS(=O)(=O)c1ccc(Cl)cc1 | geom_drugs | true | batch1 | -5.528482 | 0.282523 | 1.604062 | 1.454545 | 2.599725 | 1.185032 | 1 | 1 | 0.652174 | 0 | 2.304955 | 0 | 0.072051 | 4.192368 | 0.479598 | 0.092165 | 0.336196 | 0 | 0 | 10 | 23 | 4 | 1 | 0 | 0.337095 | -5.528482 |
STTWKFOLQDODCV-UHFFFAOYSA-N | STTWKFOLQDODCV | O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)N1CCN=C1S2 | geom_drugs | true | batch1 | -5.086945 | 0.261756 | 1.352518 | 2.701386 | 2.816818 | 1.005362 | 1 | 1 | 0.652174 | 0 | 2.183342 | 0 | 0.014591 | 5.312512 | 0.297375 | 0.089051 | 0.887299 | 0 | 0 | 1 | 16 | 3 | 2 | 0 | 0.433331 | -5.086945 |
STYXEZCMERUSHX-UHFFFAOYSA-O | STYXEZCMERUSHX | c1ccc(Cc2ccc(OCCC[NH2+]C3CCCC3)cc2)cc1 | geom_drugs | true | batch1 | -5.221744 | 0.288707 | 1.588036 | 0.295531 | 2.434538 | 1.144717 | 1 | 1 | 0.608696 | 2 | 1.964412 | 0 | 0.129851 | 3.633854 | 0.953765 | 0.136108 | 1 | 1 | 0.999989 | 8 | 25 | 1 | 2 | 0 | 0.141192 | -5.221744 |
SUBUTBGKVLTEOL-UHFFFAOYSA-N | SUBUTBGKVLTEOL | CC(=O)Nc1ccc2c(c1)nc(CCN1CCC(C)CC1)n2C | geom_drugs | true | batch1 | -6.53344 | 0.294224 | 1.971668 | 0.908813 | 2.360757 | 1.105835 | 1 | 1 | 0.695652 | 1 | 1.837719 | 0 | 0.118989 | 3.246503 | 0.818299 | 0.119053 | 1 | 0 | 0 | 9 | 18 | 5 | 3 | 0 | 0.180704 | -6.53344 |
SUIDJXGGPPEQMO-UHFFFAOYSA-N | SUIDJXGGPPEQMO | CCCCOc1ccc(CSc2nnc(C)n2N)cc1[N+](=O)[O-] | geom_drugs | true | batch1 | -6.020637 | 0.245214 | 2.469042 | 3.674433 | 2.294721 | 1.068502 | 1 | 0.945165 | 0.652174 | 1 | 2.007953 | 0 | 0.008202 | 5.367074 | 0.247402 | 0.05307 | 0.724733 | 0 | 0 | 8 | 18 | 4 | 1 | 0.409167 | 0.150704 | -6.020637 |
SUIFSOWQWSJLCK-UHFFFAOYSA-N | SUIFSOWQWSJLCK | COC(=O)C1CCN(CC(=O)NC(=O)NC2CCCCC2)CC1 | geom_drugs | true | batch1 | -5.252943 | 0.246996 | 4.496421 | 5.755 | 2.844275 | 1.113061 | 1 | 0.827654 | 0.434783 | 1 | 1.994234 | 0 | 0.014266 | 4.894573 | 0 | 0.058493 | 0.583987 | 0 | 0 | 4 | 19 | 3 | 1 | 0.198143 | 0.087677 | -5.252943 |
SUIMUMSHEQVQDC-UHFFFAOYSA-N | SUIMUMSHEQVQDC | CSc1ccc(CN2CCN(Cc3ccccc3Cl)CC2)cc1 | geom_drugs | true | batch1 | -5.453195 | 0.291746 | 3.119247 | 4.434174 | 2.895454 | 1.152287 | 1 | 1 | 0.608696 | 0 | 2.299479 | 0 | 0.092262 | 4.361819 | 0.524679 | 0.129294 | 1 | 0 | 0 | 7 | 25 | 2 | 1 | 0 | 0.104501 | -5.453195 |
SURDFJKNHHGTKB-UHFFFAOYSA-N | SURDFJKNHHGTKB | CC(C)OC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1C | geom_drugs | true | batch1 | -5.624994 | 0.256736 | 1.218333 | 2.941393 | 2.520379 | 1.103885 | 1 | 0.797642 | 0.652174 | 1 | 1.880749 | 0 | 0.035616 | 2.253307 | 0.702176 | 0.04456 | 0.600473 | 0 | 0 | 7 | 16 | 6 | 3 | 0.150667 | 0.190008 | -5.624994 |
SUUBYIIDRLJVOF-XMHGGMMESA-N | SUUBYIIDRLJVOF | CCOc1ccc(/C=N/NC(=O)CN2CCCCCCC2)cc1 | geom_drugs | true | batch1 | -5.569353 | 0.230918 | 3.579429 | 4.063053 | 3.172405 | 1.13514 | 1 | 0.897347 | 0.521739 | 2 | 2.011441 | 0 | 0.001274 | 6.883695 | 0 | 0.075772 | 0.502573 | 0 | 0 | 5 | 18 | 3 | 2 | 0 | 0.200118 | -5.569353 |
SUUKDEZBHAPZQV-CXUHLZMHSA-N | SUUKDEZBHAPZQV | Cc1ccc(NC(C)C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1 | geom_drugs | true | batch1 | -4.597654 | 0.226648 | 3.335481 | 4.271372 | 3.363331 | 1.031685 | 0.912355 | 0.446639 | 0.521739 | 2 | 1.982805 | 0 | 0.034174 | 1.644909 | 0.643389 | 0.062554 | 0.901209 | 0 | 0 | 0 | 8 | 6 | 0 | 0.523286 | 0.152923 | -4.597654 |
SVAPXOHWMORBFJ-UHFFFAOYSA-N | SVAPXOHWMORBFJ | CC1=C(Nc2ccc(C(=O)O)cc2)C(=O)c2ccccc2C1=O | geom_drugs | true | batch1 | -6.021962 | 0.251268 | 1.914058 | 1.891664 | 3.035411 | 0.959771 | 1 | 1 | 0.73913 | 1 | 1.975456 | 0 | 0 | 3.127642 | 0 | 0 | 0.125101 | 1 | 0.519199 | 10 | 23 | 3 | 1 | 0.2347 | 0.143099 | -6.021962 |
SVAWTCWICWXEFS-UHFFFAOYSA-O | SVAWTCWICWXEFS | CCCN1C[NH+](Cc2ccccc2)CC2=C1CC(C)(C)CC2=O | geom_drugs | true | batch1 | -5.433768 | 0.23644 | 4.332462 | 4.917222 | 1.633614 | 1.149591 | 0.984786 | 0.92329 | 0.434783 | 1 | 1.779801 | 0 | 0 | 6.613089 | 0 | 0 | 0.252404 | 0 | 0 | 10 | 19 | 1 | 1 | 0 | 0.137787 | -5.433768 |
SVIBYYUAFQGMPG-UHFFFAOYSA-N | SVIBYYUAFQGMPG | COc1ccc(-c2[nH]ncc2CN(C)C2CCOC2)c(OC)c1 | geom_drugs | true | batch1 | -4.822797 | 0.185263 | 4.632294 | 5.692214 | 2.751 | 1.070996 | 0.809754 | 0.697937 | 0.391304 | 2 | 1.733501 | 0 | 0.003063 | 6.75331 | 0 | 0.143891 | 0.846759 | 0 | 0 | 3 | 14 | 2 | 2 | 0 | 0.120868 | -4.822797 |
SVIPXVALGFDIER-UHFFFAOYSA-N | SVIPXVALGFDIER | CCCCn1c(N)c(Sc2ccc([N+](=O)[O-])cc2)c(=O)[nH]c1=O | geom_drugs | true | batch1 | -6.529626 | 0.24689 | 1.809614 | 3.202964 | 2.628164 | 1.022423 | 1 | 0.841391 | 0.782609 | 1 | 1.813784 | 0 | 0.006884 | 5.332754 | 0.245255 | 0.042925 | 0.531538 | 0 | 0 | 2 | 14 | 7 | 1 | 0.933625 | 0.224744 | -6.529626 |
SVPMPOJNHBWQNK-UHFFFAOYSA-N | SVPMPOJNHBWQNK | Cc1ccc(C(NC(=O)NN2CCN(C)CC2)C(Cl)Cl)cc1F | geom_drugs | true | batch1 | -5.059329 | 0.270606 | 2.431583 | 3.50355 | 2.104035 | 1.12152 | 1 | 1 | 0.652174 | 0 | 2.117895 | 0 | 0.044738 | 1.635494 | 0.34691 | 0.082496 | 1 | 0 | 0 | 7 | 24 | 5 | 2 | 0 | 0.166329 | -5.059329 |
SVVARHBQDXSNCL-UHFFFAOYSA-N | SVVARHBQDXSNCL | O=C(NNC(=S)NCc1ccccc1)c1ccc2c(c1)OCO2 | geom_drugs | true | batch1 | -5.942121 | 0.244998 | 3.588538 | 4.267835 | 2.428071 | 1.007455 | 1 | 0.84546 | 0.608696 | 1 | 1.878308 | 0 | 0 | 5.254692 | 0.278169 | 0 | 0.188028 | 0 | 0 | 5 | 16 | 4 | 1 | 0.129111 | 0.173987 | -5.942121 |
SWEZWYGQZZMOHC-UHFFFAOYSA-N | SWEZWYGQZZMOHC | Cc1ccc(C(=O)C2(C)N(O)C(C)C(c3cccs3)=[N+]2[O-])cc1 | geom_drugs | true | batch1 | -5.794026 | 0.222835 | 4.313796 | 4.721712 | 1.048717 | 1.052358 | 0.962864 | 0.84546 | 0.478261 | 2 | 1.828248 | 0 | 0 | 3.636899 | 0.727476 | 0 | 1 | 0 | 0 | 5 | 16 | 2 | 0 | 0.044067 | 0.200779 | -5.794026 |
SWFYYJPIXALPQF-UHFFFAOYSA-N | SWFYYJPIXALPQF | Cc1ccc(NC(=S)N2CCN(c3ncccn3)CC2)c(C)c1 | geom_drugs | true | batch1 | -6.39096 | 0.241155 | 3.194797 | 3.632373 | 1.863279 | 1.081606 | 1 | 0.949234 | 0.608696 | 1 | 1.926068 | 0 | 0 | 0.730637 | 0.926501 | 0 | 1 | 0 | 0 | 7 | 20 | 5 | 3 | 0 | 0.312237 | -6.39096 |
SWHBSYCKEVBSRH-WOJGMQOQSA-N | SWHBSYCKEVBSRH | CCN(CC)c1ccc(/C=N/NC(=O)c2ccoc2C)c(O)c1 | geom_drugs | true | batch1 | -4.702578 | 0.251827 | 1.244448 | 2.786849 | 2.893926 | 1.05967 | 1 | 0.971109 | 0.608696 | 0 | 2.212621 | 0 | 0 | 3.45284 | 0 | 0 | 0.726276 | 0 | 0 | 7 | 19 | 4 | 2 | 0.200778 | 0.579381 | -4.702578 |
SWPSEYZCRBCPDQ-UHFFFAOYSA-N | SWPSEYZCRBCPDQ | O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(Br)cc1 | geom_drugs | true | batch1 | -6.006345 | 0.266474 | 4.454635 | 4.615668 | 1.766896 | 1.07567 | 1 | 0.975177 | 0.521739 | 1 | 1.883701 | 0 | 0.055918 | 4.974538 | 0.342144 | 0.122871 | 0.520894 | 0 | 0 | 4 | 20 | 3 | 2 | 0 | 0.337797 | -6.006345 |
SWTNIWJSQVINFJ-UHFFFAOYSA-N | SWTNIWJSQVINFJ | CC(=O)c1ccc(NC(=S)NC(=O)c2c(Cl)c(C)nn2C)cc1 | geom_drugs | true | batch1 | -4.338737 | 0.232794 | 4.015352 | 5.20851 | 2.836634 | 1.053333 | 0.962864 | 0.84546 | 0.478261 | 1 | 1.967115 | 0 | 0 | 7.071206 | 0.081857 | 0 | 0.351943 | 0 | 0 | 5 | 15 | 2 | 1 | 0.089 | 0.135239 | -4.338737 |
SWXDHDDSXWHEMD-UHFFFAOYSA-N | SWXDHDDSXWHEMD | CCCCN1CC(O)=C(c2nc(-c3ccc(Br)cc3)cs2)C1=N | geom_drugs | true | batch1 | -4.687211 | 0.240859 | 4.485687 | 4.845066 | 1.732131 | 1.095254 | 1 | 0.896551 | 0.521739 | 1 | 2.007532 | 0 | 0 | 7.766899 | 0.220064 | 0 | 0.312472 | 0 | 0 | 3 | 15 | 1 | 1 | 0.000875 | 0.161932 | -4.687211 |
SWXOBKJOYXEMRX-UHFFFAOYSA-N | SWXOBKJOYXEMRX | O=C(CSc1ncccn1)Nc1ccc(N2CCOCC2)cc1 | geom_drugs | true | batch1 | -5.515232 | 0.242539 | 1.299437 | 2.611636 | 3.274653 | 1.043269 | 1 | 1 | 0.608696 | 1 | 2.043113 | 0 | 0 | 3.877015 | 0.404969 | 0 | 0.35662 | 0 | 0 | 9 | 19 | 3 | 3 | 0.06125 | 0.143164 | -5.515232 |
SWYJYGCPTGKBDS-UHFFFAOYSA-N | SWYJYGCPTGKBDS | Cc1c(Cl)cccc1Nc1ncccc1C(=O)OCC(O)CO | geom_drugs | true | batch1 | -4.426959 | 0.237158 | 3.607909 | 2.784052 | 0.950179 | 1.038194 | 0.947515 | 0.671993 | 0.478261 | 1 | 1.835956 | 0 | 0.016611 | 1.143737 | 0.822129 | 0.047803 | 1 | 0 | 0 | 1 | 13 | 4 | 4 | 0.352 | 0.143667 | -4.426959 |
SWZPWNPQKJYDCW-UHFFFAOYSA-O | SWZPWNPQKJYDCW | CCOc1cc(C[NH2+]CC(O)c2ccccc2)cc(Cl)c1OC | geom_drugs | true | batch1 | -6.127628 | 0.289631 | 2.090454 | 3.339217 | 2.19684 | 1.118996 | 1 | 1 | 0.695652 | 1 | 1.945304 | 0 | 0.109173 | 4.325071 | 0.423546 | 0.149812 | 0.533326 | 0 | 0 | 10 | 25 | 3 | 3 | 0 | 0.28688 | -6.127628 |
SXASBVFBRMPVPI-UHFFFAOYSA-O | SXASBVFBRMPVPI | COc1ccc2ccccc2c1CNCCC[NH+]1CCOCC1 | geom_drugs | true | batch1 | -5.234684 | 0.244021 | 3.286628 | 4.502518 | 2.940036 | 1.12281 | 1 | 1 | 0.652174 | 1 | 1.798857 | 0 | 0.007912 | 6.06702 | 0 | 0.123528 | 0.318515 | 0 | 0 | 8 | 22 | 2 | 2 | 0 | 0.344707 | -5.234684 |
SXBJYYWZXKGNLH-UHFFFAOYSA-N | SXBJYYWZXKGNLH | CCc1c(C(=O)NNC(=S)NCCc2ccccc2)csc1C | geom_drugs | true | batch1 | -5.494673 | 0.230396 | 4.542037 | 4.90254 | 1.828458 | 1.129233 | 1 | 0.823585 | 0.478261 | 2 | 1.803946 | 0 | 0 | 3.83363 | 0.440051 | 0 | 0.890873 | 0 | 0 | 8 | 17 | 2 | 1 | 0 | 0.235192 | -5.494673 |
SXBOFDLFUZFXQZ-UHFFFAOYSA-N | SXBOFDLFUZFXQZ | Nc1nc(NCc2ccc(Cl)cc2)nc(NCCO)c1[N+](=O)[O-] | geom_drugs | true | batch1 | -5.666065 | 0.255613 | 3.818516 | 2.47585 | 1.072969 | 1.000545 | 1 | 0.907076 | 0.565217 | 1 | 1.836234 | 0 | 0.022122 | 5.088883 | 0.847851 | 0.053977 | 0.75693 | 1 | 0.874717 | 11 | 16 | 3 | 4 | 0.440167 | 0.177106 | -5.666065 |
SXESSXAFWGKHHG-UHFFFAOYSA-N | SXESSXAFWGKHHG | Cc1ccccc1NC(=O)CNc1ccc(Cl)c(C(F)(F)F)c1 | geom_drugs | true | batch1 | -6.197033 | 0.245863 | 2.869808 | 3.475096 | 1.978121 | 1.002753 | 1 | 1 | 0.652174 | 1 | 2.076389 | 0 | 0.000941 | 6.366732 | 0.555127 | 0.011539 | 0.794063 | 0 | 0 | 4 | 21 | 3 | 2 | 0 | 0.268331 | -6.197033 |
SXEVDCCFAFCNJO-UHFFFAOYSA-N | SXEVDCCFAFCNJO | Cc1ccc(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)cc1Cl | geom_drugs | true | batch1 | -6.340483 | 0.240957 | 1.57338 | 2.68645 | 2.53856 | 1.090294 | 1 | 0.919222 | 0.652174 | 1 | 1.951104 | 0 | 0 | 3.741789 | 0.700812 | 0 | 0.714242 | 1 | 0.976014 | 10 | 17 | 3 | 2 | 0.2422 | 0.231184 | -6.340483 |
SXLGIKOIBDEQRS-UHFFFAOYSA-N | SXLGIKOIBDEQRS | S=C(NC1CCCCC1)NN(c1ccccc1)c1ccccc1 | geom_drugs | true | batch1 | -4.912979 | 0.194238 | 4.554968 | 4.486083 | 1.170235 | 1.113864 | 0.89469 | 0.745755 | 0.434783 | 3 | 1.838576 | 0 | 0 | 3.693373 | 0.569605 | 0 | 1 | 0 | 0 | 4 | 14 | 2 | 1 | 0 | 0.376707 | -4.912979 |
SXOKHYRYUFMOIX-UHFFFAOYSA-N | SXOKHYRYUFMOIX | OC(COc1ccc(-c2ccccc2)cc1)CN1CCOCC1 | geom_drugs | true | batch1 | -5.724602 | 0.241208 | 2.45898 | 1.597873 | 2.471479 | 1.079484 | 1 | 1 | 0.608696 | 1 | 1.69662 | 0 | 0 | 5.314381 | 0.333688 | 0 | 0.850469 | 0 | 0 | 5 | 22 | 1 | 2 | 0 | 0.104228 | -5.724602 |
SXPMGQUMFCZBSU-UHFFFAOYSA-O | SXPMGQUMFCZBSU | CCCCN(C)C(=O)C1CC[NH+](CCCc2ccccc2)CC1 | geom_drugs | true | batch1 | -4.977629 | 0.255503 | 3.688206 | 4.459898 | 3.008126 | 1.207512 | 1 | 1 | 0.608696 | 0 | 2.153942 | 0 | 0.012108 | 5.44489 | 0 | 0.08536 | 0.766828 | 0 | 0 | 10 | 31 | 3 | 1 | 0 | 0.150154 | -4.977629 |
SXQWQADHMLIOMM-UHFFFAOYSA-N | SXQWQADHMLIOMM | CN1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)CC1 | geom_drugs | true | batch1 | -5.270441 | 0.251572 | 1.540453 | 3.041248 | 2.604736 | 1.112201 | 1 | 1 | 0.782609 | 1 | 2.047916 | 0 | 0.02441 | 1.11391 | 0.772011 | 0.072453 | 1 | 0 | 0 | 9 | 24 | 7 | 2 | 0.0695 | 0.458285 | -5.270441 |
SXRFTDYSHNAQLS-UHFFFAOYSA-N | SXRFTDYSHNAQLS | Cc1ccc(C(=O)NNC(=S)NCC2CCCO2)cc1[N+](=O)[O-] | geom_drugs | true | batch1 | -5.527802 | 0.203677 | 5.012717 | 5.544093 | 3.078228 | 1.047168 | 0.845306 | 0.671993 | 0.434783 | 1 | 1.760319 | 0 | 0 | 2.81881 | 0 | 0 | 0.454164 | 0 | 0 | 1 | 13 | 3 | 0 | 0.284562 | 0.21978 | -5.527802 |
SXZGKESDDFIMCQ-UHFFFAOYSA-N | SXZGKESDDFIMCQ | CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(CCO)C1 | geom_drugs | true | batch1 | -6.152245 | 0.249337 | 3.234206 | 3.801461 | 1.595568 | 1.129749 | 1 | 1 | 0.565217 | 1 | 1.887414 | 0 | 0.01988 | 5.527559 | 0.379351 | 0.077023 | 0.773547 | 1 | 0.367598 | 8 | 25 | 1 | 4 | 0 | 0.274889 | -6.152245 |
SXZXLSUWQJLZSZ-UHFFFAOYSA-N | SXZXLSUWQJLZSZ | Cc1ccc(CSC(Nc2ccc(F)cc2)=C(C#N)C#N)cc1 | geom_drugs | true | batch1 | -5.244175 | 0.220694 | 4.611715 | 5.056286 | 1.824498 | 1.03633 | 0.911144 | 0.823585 | 0.391304 | 1 | 2.02232 | 0 | 0 | 6.002309 | 0 | 0 | 0.304337 | 0 | 0 | 6 | 17 | 0 | 1 | 0 | 0.217667 | -5.244175 |
SYAMTYKSMSMLCB-UHFFFAOYSA-N | SYAMTYKSMSMLCB | COc1ccc(C2N3CC4(C)CN2CC(C)(C3)C4O)cc1OC | geom_drugs | true | batch1 | -6.031635 | 0.250214 | 2.822747 | 3.955895 | 2.131265 | 1.085591 | 1 | 1 | 0.695652 | 1 | 1.843324 | 0 | 0.020341 | 5.245535 | 0 | 0.115799 | 0.403872 | 0 | 0 | 9 | 24 | 4 | 2 | 0 | 0.154634 | -6.031635 |
SYBCUOXUTNMRLI-UHFFFAOYSA-N | SYBCUOXUTNMRLI | COc1ccc(NC(C)=O)cc1CNC(=O)CN1CCOCC1 | geom_drugs | true | batch1 | -6.407377 | 0.251268 | 0.350832 | 1.536212 | 3.419722 | 1.077219 | 1 | 1 | 0.782609 | 0 | 2.142166 | 0 | 0 | 2.699887 | 0 | 0 | 0.643541 | 1 | 0.597124 | 8 | 27 | 5 | 3 | 0.236905 | 0.288844 | -6.407377 |
SYCYGZBSKBAQQD-UHFFFAOYSA-N | SYCYGZBSKBAQQD | CCOCCCNCc1cccc(OCc2ccc(F)cc2)c1 | geom_drugs | true | batch1 | -5.041303 | 0.295995 | 0.669161 | 2.364288 | 2.886086 | 1.105434 | 1 | 1 | 0.652174 | 0 | 2.200004 | 0 | 0.10069 | 4.470665 | 0.362529 | 0.150761 | 1 | 0 | 0 | 11 | 25 | 2 | 3 | 0 | 0.337697 | -5.041303 |
SYGPPEAHRMCJLN-UHFFFAOYSA-N | SYGPPEAHRMCJLN | C=CCn1c2c(c(=O)[nH]c1=S)CN(C(C)c1ccccc1)CN2 | geom_drugs | true | batch1 | -5.988981 | 0.241468 | 3.213012 | 4.586536 | 2.399555 | 1.070251 | 1 | 1 | 0.608696 | 1 | 1.730568 | 0 | 0 | 6.570637 | 0.12296 | 0 | 0.492476 | 0 | 0 | 6 | 24 | 2 | 0 | 0 | 0.226753 | -5.988981 |
SYKLCRHFGLITIY-UHFFFAOYSA-O | SYKLCRHFGLITIY | CN1CC[NH+](CCCC(=O)c2ccc(C3CCCC3)cc2)CC1 | geom_drugs | true | batch1 | -5.298105 | 0.292852 | 0.978154 | 2.245321 | 2.756332 | 1.166796 | 1 | 1 | 0.652174 | 0 | 2.237127 | 0 | 0.094874 | 4.350274 | 0.68369 | 0.13207 | 0.467256 | 0 | 0 | 12 | 28 | 2 | 1 | 0 | 0.124561 | -5.298105 |
SYPLOYPHKMSNCI-XNTDXEJSSA-N | SYPLOYPHKMSNCI | CCN(CC)c1nc2cc(C)ccc2cc1/C=C(\C#N)C(N)=O | geom_drugs | true | batch1 | -5.321655 | 0.25181 | 3.776039 | 4.714508 | 1.968767 | 1.060129 | 1 | 0.945165 | 0.521739 | 0 | 2.1635 | 0 | 0 | 8.163789 | 0.102717 | 0 | 0.40606 | 0 | 0 | 4 | 18 | 2 | 1 | 0.1534 | 0.328287 | -5.321655 |
SYQJHWKHJNZWMU-UHFFFAOYSA-N | SYQJHWKHJNZWMU | NNc1cc([N+](=O)[O-])cc2c1C(=O)N(Cc1ccccc1)S2=O | geom_drugs | true | batch1 | -8.222413 | 0.231033 | 1.962532 | 1.373433 | 2.216646 | 0.96109 | 1 | 1 | 0.73913 | 3 | 1.867072 | 0 | 0 | 4.306481 | 0.761345 | 0 | 0.670094 | 0 | 0 | 2 | 19 | 3 | 1 | 0.366062 | 0.541523 | -8.222413 |
SYQZMUQJMNWNJJ-UHFFFAOYSA-N | SYQZMUQJMNWNJJ | CCn1c(C)cc2c(c1=O)C(c1ccncc1)C(C#N)=C(N)O2 | geom_drugs | true | batch1 | -5.458192 | 0.256035 | 3.321253 | 4.03155 | 1.627137 | 0.996903 | 1 | 0.997052 | 0.565217 | 0 | 2.347003 | 0 | 0 | 3.43781 | 0.353665 | 0 | 0.772439 | 0 | 0 | 9 | 20 | 3 | 2 | 0.28275 | 0.63266 | -5.458192 |
SYXHNTDODQISCA-UHFFFAOYSA-N | SYXHNTDODQISCA | CCOC(=O)NC(=O)c1cn(Nc2ccccc2)c(=O)[nH]c1=O | geom_drugs | true | batch1 | -6.819768 | 0.252605 | 3.348656 | 3.75711 | 1.873798 | 0.962237 | 1 | 0.893278 | 0.608696 | 2 | 1.986102 | 0 | 0.026164 | 4.633317 | 0.426559 | 0.043728 | 0.846856 | 0 | 0 | 6 | 16 | 4 | 1 | 0.461407 | 0.166563 | -6.819768 |
SZLKYLKGKTXXLR-HTXNQAPBSA-O | SZLKYLKGKTXXLR | CCCOc1ccc(C(=O)O/N=C2\CC(C)[NH+](C)CC2C)cc1 | geom_drugs | true | batch1 | -5.114676 | 0.263691 | 0.523265 | 2.104521 | 3.388114 | 1.134308 | 1 | 1 | 0.652174 | 0 | 2.124341 | 0 | 0.029643 | 4.30877 | 0.167925 | 0.080617 | 1 | 0 | 0 | 6 | 21 | 4 | 2 | 0 | 0.209703 | -5.114676 |
SZMWUAAJZGGOJU-UHFFFAOYSA-N | SZMWUAAJZGGOJU | CC(C)(C)c1ccc(OCc2nnc(SCC(N)=O)n2N)cc1 | geom_drugs | true | batch1 | -7.456411 | 0.221009 | 0.592761 | 1.86719 | 3.339147 | 1.087885 | 1 | 0.919222 | 0.652174 | 3 | 1.799887 | 0 | 0 | 6.430654 | 0.306437 | 0 | 1 | 0 | 0 | 8 | 17 | 5 | 3 | 0.583929 | 0.374266 | -7.456411 |
SZMXTNNXRAJZDD-UHFFFAOYSA-N | SZMXTNNXRAJZDD | CN1CCC(N(CCc2ccccc2)C(=O)CCC(=O)O)CC1 | geom_drugs | true | batch1 | -4.62101 | 0.290935 | 3.408898 | 4.561434 | 2.564333 | 1.119082 | 1 | 1 | 0.608696 | 0 | 2.199953 | 0 | 0.089852 | 1.888351 | 0.464162 | 0.138141 | 0.406489 | 0 | 0 | 10 | 30 | 3 | 1 | 0.0085 | 0.261682 | -4.62101 |
SZTCDGWWNAHPIP-UHFFFAOYSA-N | SZTCDGWWNAHPIP | CCCC(=O)Nc1cc(Cl)ccc1N1CCN(C(=O)CC)CC1 | geom_drugs | true | batch1 | -5.593196 | 0.250431 | 4.12353 | 3.807335 | 0.670094 | 1.125677 | 1 | 0.953303 | 0.478261 | 0 | 2.124154 | 0 | 0 | 5.507014 | 0.672876 | 0 | 0.687079 | 0 | 0 | 8 | 22 | 3 | 3 | 0 | 0.211824 | -5.593196 |
SZTUOCWDJQXLRA-UHFFFAOYSA-N | SZTUOCWDJQXLRA | CCOC(=O)NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O | geom_drugs | true | batch1 | -6.284281 | 0.253069 | 2.027605 | 2.902399 | 1.838627 | 1.043355 | 1 | 1 | 0.73913 | 1 | 2.069496 | 0 | 0.023409 | 4.804887 | 0.613953 | 0.044569 | 1 | 0 | 0 | 7 | 23 | 5 | 3 | 0.205833 | 0.164136 | -6.284281 |
SZYGNVIWMLFTLJ-UHFFFAOYSA-N | SZYGNVIWMLFTLJ | O=C(CSC(=S)N1CCCC1)Nc1cc2c(cc1Br)OCCO2 | geom_drugs | true | batch1 | -5.002908 | 0.240687 | 2.862803 | 4.312649 | 2.26596 | 1.10529 | 1 | 0.823585 | 0.565217 | 1 | 2.080257 | 0 | 0 | 3.423645 | 0.438691 | 0 | 0.48978 | 0 | 0 | 5 | 17 | 3 | 2 | 0 | 0.139059 | -5.002908 |
SZZKTTCVMGZDMZ-UHFFFAOYSA-O | SZZKTTCVMGZDMZ | O=C(CNC1CCCCCC1)Nc1ccc([NH+]2CCCC2)cc1 | geom_drugs | true | batch1 | -5.556121 | 0.255801 | 0.250582 | 1.906771 | 3.408521 | 1.152 | 1 | 1 | 0.608696 | 2 | 1.874869 | 0 | 0.056825 | 3.987742 | 0.210641 | 0.132722 | 0.25176 | 0 | 0 | 7 | 20 | 3 | 2 | 0 | 0.164816 | -5.556121 |
TTXBPVDVCMPYNI-UHFFFAOYSA-N | TTXBPVDVCMPYNI | CCN1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1 | geom_drugs | true | batch1 | -5.03606 | 0.24545 | 4.33228 | 5.239489 | 2.87896 | 1.076129 | 1 | 1 | 0.521739 | 1 | 1.981038 | 0 | 0.009227 | 5.56299 | 0.189929 | 0.074529 | 0.401944 | 0 | 0 | 4 | 19 | 1 | 1 | 0 | 0.192317 | -5.03606 |
TTXQHCXQGGQORS-UHFFFAOYSA-N | TTXQHCXQGGQORS | COc1ccc(NC(=O)NC2CCN(C(C)C)CC2)c(OC)c1 | geom_drugs | true | batch1 | -5.145739 | 0.26681 | 2.433276 | 3.509999 | 2.289732 | 1.12347 | 1 | 1 | 0.695652 | 0 | 2.158262 | 0 | 0.036348 | 1.529507 | 0.479808 | 0.073022 | 1 | 0 | 0 | 10 | 25 | 5 | 2 | 0.039306 | 0.162773 | -5.145739 |
TUHSOHQTHPQVTG-UHFFFAOYSA-N | TUHSOHQTHPQVTG | CCN(CC)C(=O)CSc1nnc(COc2ccccc2)n1N | geom_drugs | true | batch1 | -5.536117 | 0.240922 | 1.688671 | 2.831666 | 3.192041 | 1.092014 | 1 | 0.823585 | 0.652174 | 1 | 2.097973 | 0 | 0 | 2.133408 | 0.439012 | 0 | 0.898101 | 0 | 0 | 4 | 17 | 6 | 2 | 0.375286 | 0.174698 | -5.536117 |
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