smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)no1 ZINC000005546127 561696631 /nfs/dbraw/zinc/69/66/31/561696631.db2.gz ZVPFERAGNIFAPW-UHFFFAOYSA-N 0 2 532.534 3.574 1 5 KHBFLN O=C([O-])[C@@H]1Cc2c([nH+]cn2Cc2ccccc2)CN1C(=O)C(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000026977652 561831042 /nfs/dbraw/zinc/83/10/42/561831042.db2.gz SWBDFMZTUOWZHG-VWLOTQADSA-N 0 2 541.520 3.918 1 5 KHBFLN O=C([O-])[C@H]1Cc2c([nH+]cn2Cc2ccccc2)CN1C(=O)C(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000026977660 561831027 /nfs/dbraw/zinc/83/10/27/561831027.db2.gz SWBDFMZTUOWZHG-RUZDIDTESA-N 0 2 541.520 3.918 1 5 KHBFLN O=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1 ZINC000028522165 561929474 /nfs/dbraw/zinc/92/94/74/561929474.db2.gz KTPFSPDDZUMWHL-UHFFFAOYSA-N 0 2 580.395 3.533 1 5 KHBFLN O=c1cnn(-c2cc(Br)c(Sc3ccc([N+](=O)[O-])cc3)c(Br)c2)c(=O)[nH]1 ZINC000028763801 561958774 /nfs/dbraw/zinc/95/87/74/561958774.db2.gz CCTRHJOCGWJQEN-UHFFFAOYSA-N 0 2 500.128 3.505 1 5 KHBFLN C[N@H+]1CCN(c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2)C[C@@H]1c1ccccc1 ZINC000028867513 561973605 /nfs/dbraw/zinc/97/36/05/561973605.db2.gz WLGMIAJHWJQJTC-JOCHJYFZSA-N 0 2 503.490 3.624 1 5 KHBFLN C[N@@H+]1CCN(c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2)C[C@@H]1c1ccccc1 ZINC000028867513 561973604 /nfs/dbraw/zinc/97/36/04/561973604.db2.gz WLGMIAJHWJQJTC-JOCHJYFZSA-N 0 2 503.490 3.624 1 5 KHBFLN CS(=O)(=O)Nn1c(Sc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc2sc(-c3ccccc3)cc2c1=O ZINC000044361115 562655716 /nfs/dbraw/zinc/65/57/16/562655716.db2.gz RGNYCPAQCVDFOA-UHFFFAOYSA-N 0 2 519.542 3.596 1 5 KHBFLN O=C([O-])c1cn(-c2ccc(F)cc2)c2cc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])cc2c1=O ZINC000044387613 562656158 /nfs/dbraw/zinc/65/61/58/562656158.db2.gz VZCPQKYPFXRGEP-UHFFFAOYSA-N 0 2 546.511 3.787 1 5 KHBFLN COc1c(N2CCN(c3nnc(-c4ccc([N+](=O)[O-])o4)s3)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c21 ZINC000044417138 562657071 /nfs/dbraw/zinc/65/70/71/562657071.db2.gz WRHSMSIVBMFVIQ-LBPRGKRZSA-N 0 2 570.559 3.917 1 5 KHBFLN COc1c(N2CCN(c3nnc(-c4ccc([N+](=O)[O-])c([N+](=O)[O-])c4)o3)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c21 ZINC000072114801 562722860 /nfs/dbraw/zinc/72/28/60/562722860.db2.gz WVHJHSRNQDEPEP-ZDUSSCGKSA-N 0 2 609.527 3.764 1 5 KHBFLN COc1c(N2CCN(c3nnc(-c4ccc([N+](=O)[O-])cc4)o3)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c21 ZINC000072116160 562723049 /nfs/dbraw/zinc/72/30/49/562723049.db2.gz UOBJBXKTXSGVMT-AWEZNQCLSA-N 0 2 564.530 3.856 1 5 KHBFLN COc1c(N2CCN(c3nnc(-c4cccc([N+](=O)[O-])c4)o3)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c21 ZINC000072118889 562723712 /nfs/dbraw/zinc/72/37/12/562723712.db2.gz DKTBBZZYWKHXKG-AWEZNQCLSA-N 0 2 564.530 3.856 1 5 KHBFLN COC(=O)c1nc(-c2cn(-c3ccc4ccc5cccc6ccc3c4c56)nn2)n(COCCOC(C)=O)n1 ZINC000095560468 562763061 /nfs/dbraw/zinc/76/30/61/562763061.db2.gz WVWSCHMIZHUBRH-UHFFFAOYSA-N 0 2 510.510 3.747 1 5 KHBFLN CC[C@H](C)[C@H](OCc1ccccc1)[C@H]1C([N+](=O)[O-])[C@H](c2ccccc2)[NH2+][C@@H]1C(=O)NCCCCC(=O)[O-] ZINC000095595313 562776683 /nfs/dbraw/zinc/77/66/83/562776683.db2.gz FDGCHLPWBQJVIA-VZRADHSASA-N 0 2 511.619 3.964 1 5 KHBFLN CC[C@H](C)[C@H](OCc1ccccc1)[C@@H]1[C@@H](C(=O)NCCCCC(=O)[O-])[NH2+][C@@H](c2ccccc2)[C@H]1[N+](=O)[O-] ZINC000095595313 562776682 /nfs/dbraw/zinc/77/66/82/562776682.db2.gz FDGCHLPWBQJVIA-VZRADHSASA-N 0 2 511.619 3.964 1 5 KHBFLN CC[C@H](C)[C@H](OCc1ccccc1)[C@H]1C([N+](=O)[O-])[C@H](c2ccccc2)[NH2+][C@]1(C)C(=O)NCCCC(=O)[O-] ZINC000095595943 562776869 /nfs/dbraw/zinc/77/68/69/562776869.db2.gz YKTQCNRQDSRVTE-PWSGGEEBSA-N 0 2 511.619 3.964 1 5 KHBFLN CC[C@H](C)[C@H](OCc1ccccc1)[C@H]1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)[NH2+][C@]1(C)C(=O)NCCCC(=O)[O-] ZINC000095595943 562776868 /nfs/dbraw/zinc/77/68/68/562776868.db2.gz YKTQCNRQDSRVTE-PWSGGEEBSA-N 0 2 511.619 3.964 1 5 KHBFLN O=C(O)c1c2sc3ccccc3n2c2cc(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c(F)cc2c1=O ZINC000101145235 562809437 /nfs/dbraw/zinc/80/94/37/562809437.db2.gz MQKHAIZBGYNAGT-QHCPKHFHSA-N 0 2 559.575 3.993 1 5 KHBFLN O=C(O)c1c2sc3ccccc3n2c2cc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c(F)cc2c1=O ZINC000101145241 562809446 /nfs/dbraw/zinc/80/94/46/562809446.db2.gz MQKHAIZBGYNAGT-HSZRJFAPSA-N 0 2 559.575 3.993 1 5 KHBFLN O=C(O)c1c2sc3ccccc3n2c2cc(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c([N+](=O)[O-])cc2c1=O ZINC000101445046 562810709 /nfs/dbraw/zinc/81/07/09/562810709.db2.gz UHHQEHVLMHIKGJ-QHCPKHFHSA-N 0 2 586.582 3.762 1 5 KHBFLN O=C(O)c1c2sc3ccccc3n2c2cc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c([N+](=O)[O-])cc2c1=O ZINC000101445049 562810698 /nfs/dbraw/zinc/81/06/98/562810698.db2.gz UHHQEHVLMHIKGJ-HSZRJFAPSA-N 0 2 586.582 3.762 1 5 KHBFLN O=C(O)c1c2sc3ccccc3n2c2cc(N3CCN(C(=O)c4ccco4)CC3)c([N+](=O)[O-])cc2c1=O ZINC000101456401 562810789 /nfs/dbraw/zinc/81/07/89/562810789.db2.gz DVAHKLFNTQDXRF-UHFFFAOYSA-N 0 2 518.507 3.829 1 5 KHBFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(SCC(=O)c5ccc([N+](=O)[O-])cc5)s4)CC3)cc21 ZINC000103184563 562815349 /nfs/dbraw/zinc/81/53/49/562815349.db2.gz WUJCJNBCKGELHG-UHFFFAOYSA-N 0 2 598.638 3.920 1 5 KHBFLN CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C[C@@H](Oc1ncnc(Nc3ccc(S(C)(=O)=O)cc3F)c1[N+](=O)[O-])C2 ZINC000103231419 562818265 /nfs/dbraw/zinc/81/82/65/562818265.db2.gz CUVZAJHHFOUFRH-FICVDOATSA-N 0 2 537.570 3.980 1 5 KHBFLN COc1cc(Cc2nnc(Nc3ccc([N+](=O)[O-])cc3)s2)c(S(=O)(=O)N2CCCC2)cc1OC ZINC000103271822 562823030 /nfs/dbraw/zinc/82/30/30/562823030.db2.gz VORPNCOUKYLVFO-UHFFFAOYSA-N 0 2 505.578 3.582 1 5 KHBFLN COc1cc(Cc2nnc(Nc3ccc([N+](=O)[O-])cc3)s2)c(S(=O)(=O)N2CCCCC2)cc1OC ZINC000103273183 562823070 /nfs/dbraw/zinc/82/30/70/562823070.db2.gz WNZQKOGPKJIWDI-UHFFFAOYSA-N 0 2 519.605 3.973 1 5 KHBFLN O=c1[nH]c(SCc2ccc([N+](=O)[O-])cc2)nc(Cn2nnc3ccccc32)c1I ZINC000653692739 562906847 /nfs/dbraw/zinc/90/68/47/562906847.db2.gz GAZYRZHHIVLZEB-UHFFFAOYSA-N 0 2 520.312 3.780 1 5 KHBFLN O=c1[nH]c(SCCOc2ccc([N+](=O)[O-])cc2)nc(Cn2nnc3ccccc32)c1I ZINC000653692795 562906821 /nfs/dbraw/zinc/90/68/21/562906821.db2.gz JQCUGXKSJXELIC-UHFFFAOYSA-N 0 2 550.338 3.659 1 5 KHBFLN