smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3[N+](=O)[O-])C[C@@H]2C)[C@H]1c1ccc(F)c(F)c1 ZINC000003950686 561690386 /nfs/dbraw/zinc/69/03/86/561690386.db2.gz JCWKQYAUPMXURC-GKVSMKOHSA-N 0 1 586.596 3.697 1 5 KHBFMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)n1 ZINC000005546126 561696707 /nfs/dbraw/zinc/69/67/07/561696707.db2.gz FQBPSNDGSYTJBT-UHFFFAOYSA-N 0 1 557.588 3.684 1 5 KHBFMN CN(C)Cc1ccc(CSCCNc2cc(NCCCN3CCOCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1 ZINC000013726496 561724951 /nfs/dbraw/zinc/72/49/51/561724951.db2.gz YCFVMRRJBBQZHF-UHFFFAOYSA-N 0 1 522.628 3.637 1 5 KHBFMN COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3[N+](=O)[O-])C[C@@H]2C)[C@@H]1c1ccc(F)c(F)c1 ZINC000014096230 561736425 /nfs/dbraw/zinc/73/64/25/561736425.db2.gz JCWKQYAUPMXURC-SSOJOUAXSA-N 0 1 586.596 3.697 1 5 KHBFMN COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3[N+](=O)[O-])C[C@H]2C)[C@@H]1c1ccc(F)c(F)c1 ZINC000027549072 561867608 /nfs/dbraw/zinc/86/76/08/561867608.db2.gz JCWKQYAUPMXURC-CRICUBBOSA-N 0 1 586.596 3.697 1 5 KHBFMN Cc1cc(OCc2ccc([N+](=O)[O-])cc2)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1 ZINC000027989392 561892769 /nfs/dbraw/zinc/89/27/69/561892769.db2.gz HDPKYJACSNOZKO-DFHRPNOPSA-N 0 1 532.641 3.914 1 5 KHBFMN Cc1cc(OCc2ccc([N+](=O)[O-])cc2)cc(C)c1C[C@@H](N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1 ZINC000027989398 561892795 /nfs/dbraw/zinc/89/27/95/561892795.db2.gz HDPKYJACSNOZKO-SKCUWOTOSA-N 0 1 532.641 3.914 1 5 KHBFMN CCOC(=O)COc1cc(-c2cc(O)c3c(=O)cc(OCC(=O)N4CC[N+]([O-])(Cc5ccc(OC)c(OC)c5OC)CC4)cc-3o2)ccc1OC ZINC000028703040 561947546 /nfs/dbraw/zinc/94/75/46/561947546.db2.gz QPOZLLBNUYMPBX-UHFFFAOYSA-N 0 1 708.717 3.878 1 5 KHBFMN CCOC(=O)COc1cc(-c2cc(=O)c3c(O)cc(OCC(=O)N4CC[N+]([O-])(Cc5ccc(OC)c(OC)c5OC)CC4)cc3o2)ccc1OC ZINC000028703040 561947545 /nfs/dbraw/zinc/94/75/45/561947545.db2.gz QPOZLLBNUYMPBX-UHFFFAOYSA-N 0 1 708.717 3.878 1 5 KHBFMN COc1cc([C@@H]2c3cc4c(cc3[C@@H](NCc3ccc([N+](=O)[O-])cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000029206909 562005326 /nfs/dbraw/zinc/00/53/26/562005326.db2.gz PXPYSACVTXZLEY-QNMIOERPSA-N 0 1 534.521 3.812 1 5 KHBFMN CCCc1c(OC[C@@H](O)C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)ccc2c([O-])c([N+](=O)[O-])c(=O)oc21 ZINC000029232335 562009421 /nfs/dbraw/zinc/00/94/21/562009421.db2.gz NZDYMGLQYJHAGD-IBGZPJMESA-N 0 1 531.993 3.570 1 5 KHBFMN CCCc1c(OC[C@H](O)C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)ccc2c([O-])c([N+](=O)[O-])c(=O)oc21 ZINC000029232345 562009409 /nfs/dbraw/zinc/00/94/09/562009409.db2.gz NZDYMGLQYJHAGD-LJQANCHMSA-N 0 1 531.993 3.570 1 5 KHBFMN CCS(=O)(=O)c1ccc(Nc2ncnc(N3CCC(c4nc(C(C)C)no4)CC3)c2[N+](=O)[O-])c(F)c1 ZINC000040392675 562073716 /nfs/dbraw/zinc/07/37/16/562073716.db2.gz CEFDZCHJJUCCBA-UHFFFAOYSA-N 0 1 519.559 3.952 1 5 KHBFMN O=C(CCCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1)NCCCCN1CCN(c2ccccc2Cl)CC1 ZINC000045299609 562660411 /nfs/dbraw/zinc/66/04/11/562660411.db2.gz COTKLVQQQQPMTM-UHFFFAOYSA-N 0 1 526.041 3.870 1 5 KHBFMN O=[N+]([O-])c1cccc(-c2nnc(NCCCN3CCN(c4ncccn4)CC3)c3cc4ccccn4c32)c1 ZINC000049066693 562663941 /nfs/dbraw/zinc/66/39/41/562663941.db2.gz DDMRQLQHDIEXGM-UHFFFAOYSA-N 0 1 509.574 3.872 1 5 KHBFMN NC(=[NH2+])c1ccc(CNC(=O)CN2c3cc(-c4cccc([N+](=O)[O-])c4)ccc3SC[C@@H]([N-]S(=O)(=O)Cc3ccccc3)C2=O)cc1 ZINC000049650372 562668083 /nfs/dbraw/zinc/66/80/83/562668083.db2.gz MKOKGJHRYYPFKU-HHHXNRCGSA-N 0 1 658.762 3.789 1 5 KHBFMN CCN(CCNC(=O)c1cccc2c(=O)c3cc(I)ccc3[nH]c12)CCOc1cccnc1F ZINC000071295030 562717118 /nfs/dbraw/zinc/71/71/18/562717118.db2.gz OIYVYFZRMBJLLU-UHFFFAOYSA-N 0 1 574.394 3.951 1 5 KHBFMN COc1cc([C@H]2c3cc4c(cc3[C@H](NCc3ccc([N+](=O)[O-])cc3)[C@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1O ZINC000073330300 562738110 /nfs/dbraw/zinc/73/81/10/562738110.db2.gz PXPYSACVTXZLEY-XSGUUIGASA-N 0 1 534.521 3.812 1 5 KHBFMN COc1cc([C@H]2c3cc4c(cc3[C@H](NCc3ccc([N+](=O)[O-])cc3)[C@@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1O ZINC000073330303 562738093 /nfs/dbraw/zinc/73/80/93/562738093.db2.gz PXPYSACVTXZLEY-IWRQBJDLSA-N 0 1 534.521 3.812 1 5 KHBFMN CCOC(=O)c1c(O)c(C(c2ccc(Cl)c([N+](=O)[O-])c2)c2c(=O)[nH]c(N3CCCC3)c(C(=O)OCC)c2O)c(=O)[nH]c1N1CCCC1 ZINC000082182101 562742042 /nfs/dbraw/zinc/74/20/42/562742042.db2.gz MUYXATRAUIMILY-UHFFFAOYSA-N 0 1 672.091 3.770 1 5 KHBFMN CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1 ZINC000101090411 562809123 /nfs/dbraw/zinc/80/91/23/562809123.db2.gz HEEKUWDLPPDKMK-MEMLXQNLSA-N 0 1 502.637 3.794 1 5 KHBFMN CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1 ZINC000101090446 562809143 /nfs/dbraw/zinc/80/91/43/562809143.db2.gz HEEKUWDLPPDKMK-OYRHEFFESA-N 0 1 502.637 3.794 1 5 KHBFMN COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1 ZINC000101091573 562809181 /nfs/dbraw/zinc/80/91/81/562809181.db2.gz FFXLCCZAXLBJFW-OYRHEFFESA-N 0 1 532.663 3.802 1 5 KHBFMN COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1 ZINC000101127705 562809365 /nfs/dbraw/zinc/80/93/65/562809365.db2.gz FFXLCCZAXLBJFW-MEMLXQNLSA-N 0 1 532.663 3.802 1 5 KHBFMN C[NH+](C)CCn1c(=O)c2ccc(NCCC[N@@H+](C)CCCN3C(=O)c4cccc5cc([N+](=O)[O-])cc(c54)C3=O)c3c(=O)c4ccccc4n(c1=O)c23 ZINC000150541306 562844210 /nfs/dbraw/zinc/84/42/10/562844210.db2.gz WLGGNYHQVRFQBH-UHFFFAOYSA-N 0 1 703.756 3.609 1 5 KHBFMN C[NH+](C)CCn1c(=O)c2ccc(NCCC[N@@H+](C)CCCN3C(=O)c4cccc5cccc(c54)C3=O)c3c(=O)c4ccccc4n(c1=O)c23 ZINC000150541310 562844205 /nfs/dbraw/zinc/84/42/05/562844205.db2.gz VBPZLBBBTVXOJP-UHFFFAOYSA-N 0 1 658.759 3.701 1 5 KHBFMN COc1ccc2c(c1)c(=O)c1c(NCCC[N@H+](C)CCCN3C(=O)c4cccc5cc([N+](=O)[O-])cc(c54)C3=O)ccc3c(=O)n(CCN(C)C)c(=O)n2c31 ZINC000150584989 562845729 /nfs/dbraw/zinc/84/57/29/562845729.db2.gz MSBJWIUWQPKMRD-UHFFFAOYSA-N 0 1 733.782 3.617 1 5 KHBFMN COc1ccc2c(c1)c(=O)c1c(NCCC[N@@H+](C)CCCN3C(=O)c4cccc5cccc(c54)C3=O)ccc3c(=O)n(CCN(C)C)c(=O)n2c31 ZINC000150603368 562847434 /nfs/dbraw/zinc/84/74/34/562847434.db2.gz YMPBREMMGNWCJH-UHFFFAOYSA-N 0 1 688.785 3.709 1 5 KHBFMN CC[C@]1(O)c2cc3[nH]c4c(c3C)c(=O)oc(=O)c4c3nc(cc4[nH]c(cc(n2)[C@]1(C)O)c(C=O)c4C)[C@@H](C)[C@@H]3CCC(=O)OC ZINC000169366529 562864513 /nfs/dbraw/zinc/86/45/13/562864513.db2.gz ATKVKVYJSDJQAS-FQWBETMZSA-N 0 1 614.655 3.994 1 5 KHBFMN COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3[N+](=O)[O-])C[C@H]2C)[C@H]1c1ccc(F)c(F)c1 ZINC000169372510 562864854 /nfs/dbraw/zinc/86/48/54/562864854.db2.gz JCWKQYAUPMXURC-NSYGIPOTSA-N 0 1 586.596 3.697 1 5 KHBFMN CC[C@@]1(O)c2cc3[nH]c4c(c3C)c(=O)oc(=O)c4c3nc(cc4[nH]c(cc(n2)[C@@]1(C)O)c(C=O)c4C)[C@@H](C)[C@@H]3CCC(=O)OC ZINC000195283594 562871625 /nfs/dbraw/zinc/87/16/25/562871625.db2.gz ATKVKVYJSDJQAS-KNCMCFJGSA-N 0 1 614.655 3.994 1 5 KHBFMN COc1ccc(CCNC(=O)[C@@]23CN(Cc4ccccc4)C[C@@H]2C(c2cccc([N+](=O)[O-])c2)=NO3)cc1 ZINC000059785725 562702267 /nfs/dbraw/zinc/70/22/67/562702267.db2.gz JNTGSIIBFRFFDE-LEAFIULHSA-N 0 1 500.555 3.567 3 5 KHBFMN COc1ccc(CCNC(=O)[C@]23CN(Cc4ccccc4)C[C@@H]2C(c2cccc([N+](=O)[O-])c2)=NO3)cc1 ZINC000059785726 562702257 /nfs/dbraw/zinc/70/22/57/562702257.db2.gz JNTGSIIBFRFFDE-NAKRPHOHSA-N 0 1 500.555 3.567 3 5 KHBFMN COc1ccc(CCNC(=O)[C@@]23CN(Cc4ccccc4)C[C@@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1 ZINC000059938740 562702491 /nfs/dbraw/zinc/70/24/91/562702491.db2.gz CANICMYTUWQJGA-LEAFIULHSA-N 0 1 500.555 3.567 3 5 KHBFMN COc1ccc(CCNC(=O)[C@]23CN(Cc4ccccc4)C[C@@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1 ZINC000059938741 562702500 /nfs/dbraw/zinc/70/25/00/562702500.db2.gz CANICMYTUWQJGA-NAKRPHOHSA-N 0 1 500.555 3.567 3 5 KHBFMN