smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2c(c1)c(CC(=O)[N-]OCc1ccc([N+](=O)[O-])cc1)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000013809423 561731721 /nfs/dbraw/zinc/73/17/21/561731721.db2.gz UACAUPVKINRZBT-UHFFFAOYSA-N -1 3 507.930 4.999 1 5 KJBFHM CCCCCc1nn(-c2ccccc2[N+](=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832661 561733493 /nfs/dbraw/zinc/73/34/93/561733493.db2.gz QGMXISZCSJUNBU-UHFFFAOYSA-N -1 3 510.558 4.570 1 5 KJBFHM CCCCCc1nn(-c2ccccc2[N+](=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832661 561733491 /nfs/dbraw/zinc/73/34/91/561733491.db2.gz QGMXISZCSJUNBU-UHFFFAOYSA-N -1 3 510.558 4.570 1 5 KJBFHM Cc1c2c(cc3c1ccnc3C(=O)NCCN(C)C)c1cc(OC(=O)CCCCCCC(=O)[O-])ccc1n2C ZINC000026282400 561779284 /nfs/dbraw/zinc/77/92/84/561779284.db2.gz QWDIOUAENMTBHF-UHFFFAOYSA-N -1 3 532.641 4.810 1 5 KJBFHM Nc1cc(C2CCC(C[N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)nn1-c1ccc(C(F)(F)F)cc1 ZINC000026381120 561783424 /nfs/dbraw/zinc/78/34/24/561783424.db2.gz HOIBUKKWGSDTNG-UHFFFAOYSA-N -1 3 523.537 4.634 1 5 KJBFHM Nc1cc(C2CCC(C[N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)nn1-c1cccc(C(F)(F)F)c1 ZINC000026388764 561785146 /nfs/dbraw/zinc/78/51/46/561785146.db2.gz XQECYUZPHYEWIS-UHFFFAOYSA-N -1 3 523.537 4.634 1 5 KJBFHM O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)[N-]CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000026578168 561802796 /nfs/dbraw/zinc/80/27/96/561802796.db2.gz LXFUZKSHNBGMLG-UHFFFAOYSA-N -1 3 615.078 4.603 1 5 KJBFHM CCCCc1nnc([S@@](=O)Cc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000027657948 561878323 /nfs/dbraw/zinc/87/83/23/561878323.db2.gz YRUYOXTUVASEKM-LDLOPFEMSA-N -1 3 542.625 4.732 1 5 KJBFHM CCCCc1nnc([S@@](=O)Cc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000027657948 561878321 /nfs/dbraw/zinc/87/83/21/561878321.db2.gz YRUYOXTUVASEKM-LDLOPFEMSA-N -1 3 542.625 4.732 1 5 KJBFHM CCCCc1nnc([S@](=O)Cc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000027657950 561878282 /nfs/dbraw/zinc/87/82/82/561878282.db2.gz YRUYOXTUVASEKM-KDXMTYKHSA-N -1 3 542.625 4.732 1 5 KJBFHM CCCCc1nnc([S@](=O)Cc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000027657950 561878280 /nfs/dbraw/zinc/87/82/80/561878280.db2.gz YRUYOXTUVASEKM-KDXMTYKHSA-N -1 3 542.625 4.732 1 5 KJBFHM COC(=O)c1c(Br)c(OC)cc([O-])c1CSC[C@H](Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)C(=O)OC ZINC000027709284 561879336 /nfs/dbraw/zinc/87/93/36/561879336.db2.gz MULKVQPCLGZOFQ-INIZCTEOSA-N -1 3 612.480 4.869 1 5 KJBFHM COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc([N+](=O)[O-])cc3)[C@H]3COC(=O)[C@@H]32)OCO4)c(Cl)c(OC)c1[O-] ZINC000027982161 561891839 /nfs/dbraw/zinc/89/18/39/561891839.db2.gz SVASAYOZCCMBBA-WLZNGNGHSA-N -1 3 554.939 4.788 1 5 KJBFHM COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc([N+](=O)[O-])c3)[C@H]3COC(=O)[C@@H]32)OCO4)c(Cl)c(OC)c1[O-] ZINC000027982910 561891966 /nfs/dbraw/zinc/89/19/66/561891966.db2.gz QJEKOSVNAAJODP-WLZNGNGHSA-N -1 3 554.939 4.788 1 5 KJBFHM CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCc2c(N)nc(N)[n-]c2=O)c2cc(F)cc(F)c2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029231383 562009274 /nfs/dbraw/zinc/00/92/74/562009274.db2.gz LDXQWLVXFHQGQU-HSZRJFAPSA-N -1 3 673.718 4.614 1 5 KJBFHM CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCc2c(N)nc(N)[n-]c2=O)c2cc(F)cc(F)c2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029231389 562009289 /nfs/dbraw/zinc/00/92/89/562009289.db2.gz LDXQWLVXFHQGQU-QHCPKHFHSA-N -1 3 673.718 4.614 1 5 KJBFHM CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCc2c(N)nc(N)[n-]c2=O)c2ccc([N+](=O)[O-])c(F)c2F)cc1)C(=O)OC(C)(C)C ZINC000029231395 562009300 /nfs/dbraw/zinc/00/93/00/562009300.db2.gz ICGCDDLXSSTUKM-OAQYLSRUSA-N -1 3 673.718 4.614 1 5 KJBFHM CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCc2c(N)nc(N)[n-]c2=O)c2ccc([N+](=O)[O-])c(F)c2F)cc1)C(=O)OC(C)(C)C ZINC000029231400 562009248 /nfs/dbraw/zinc/00/92/48/562009248.db2.gz ICGCDDLXSSTUKM-NRFANRHFSA-N -1 3 673.718 4.614 1 5 KJBFHM CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCc2c(N)nc(N)[n-]c2=O)c2cc(F)c(F)cc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029238065 562009910 /nfs/dbraw/zinc/00/99/10/562009910.db2.gz WEGKXQBPIFRUHV-HSZRJFAPSA-N -1 3 673.718 4.614 1 5 KJBFHM CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCc2c(N)nc(N)[n-]c2=O)c2cc(F)c(F)cc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029238073 562009945 /nfs/dbraw/zinc/00/99/45/562009945.db2.gz WEGKXQBPIFRUHV-QHCPKHFHSA-N -1 3 673.718 4.614 1 5 KJBFHM CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCCc2c(N)nc(N)[n-]c2=O)c2cc(F)ccc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029242601 562010310 /nfs/dbraw/zinc/01/03/10/562010310.db2.gz PMQHHOOPOGBXSK-XMMPIXPASA-N -1 3 669.755 4.865 1 5 KJBFHM CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCCc2c(N)nc(N)[n-]c2=O)c2cc(F)ccc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029242608 562010341 /nfs/dbraw/zinc/01/03/41/562010341.db2.gz PMQHHOOPOGBXSK-DEOSSOPVSA-N -1 3 669.755 4.865 1 5 KJBFHM CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCCc2c(N)nc(N)[n-]c2=O)c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029248826 562011016 /nfs/dbraw/zinc/01/10/16/562011016.db2.gz WPPOJRSZRQOPQZ-HSZRJFAPSA-N -1 3 714.752 4.773 1 5 KJBFHM CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCCc2c(N)nc(N)[n-]c2=O)c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029248833 562011034 /nfs/dbraw/zinc/01/10/34/562011034.db2.gz WPPOJRSZRQOPQZ-QHCPKHFHSA-N -1 3 714.752 4.773 1 5 KJBFHM CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCCc2c(N)nc(N)[n-]c2=O)c2ccc([N+](=O)[O-])c(F)c2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029249420 562011008 /nfs/dbraw/zinc/01/10/08/562011008.db2.gz XNGQDDITYRSJOE-JOCHJYFZSA-N -1 3 714.752 4.773 1 5 KJBFHM CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCCc2c(N)nc(N)[n-]c2=O)c2ccc([N+](=O)[O-])c(F)c2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029249426 562011111 /nfs/dbraw/zinc/01/11/11/562011111.db2.gz XNGQDDITYRSJOE-QFIPXVFZSA-N -1 3 714.752 4.773 1 5 KJBFHM O=C([N-]c1nc2ccccc2n2c(=O)n(-c3ccc([N+](=O)[O-])cc3)nc12)C(c1ccccc1)c1ccccc1 ZINC000034621325 562039255 /nfs/dbraw/zinc/03/92/55/562039255.db2.gz HPSBXFMFCLRLTO-UHFFFAOYSA-N -1 3 516.517 4.712 1 5 KJBFHM O=C([N-]c1nc2c([N+](=O)[O-])cccc2n2c(=O)n(-c3ccccc3)nc12)C(c1ccccc1)c1ccccc1 ZINC000034800786 562041011 /nfs/dbraw/zinc/04/10/11/562041011.db2.gz CWZZNUIDUXUNFR-UHFFFAOYSA-N -1 3 516.517 4.712 1 5 KJBFHM COc1ccc(-n2nc3c([N-]C(=O)C(c4ccccc4)c4ccccc4)nc4c([N+](=O)[O-])cccc4n3c2=O)cc1 ZINC000034800787 562040996 /nfs/dbraw/zinc/04/09/96/562040996.db2.gz NYQXAUGPKPPXNS-UHFFFAOYSA-N -1 3 546.543 4.721 1 5 KJBFHM O=[N+]([O-])c1cc([C@@H]2C([N+](=O)[O-])[C@H](c3ccccc3Br)CCN2Cc2cccnc2)ccc1[O-] ZINC000040781704 562079634 /nfs/dbraw/zinc/07/96/34/562079634.db2.gz WLDPZRVMYUESRE-NMNUPHIUSA-N -1 3 513.348 4.834 1 5 KJBFHM O=c1[n-]c(=O)c2c([nH]1)Nc1c(c(-c3ccccc3)nn1-c1ccc([N+](=O)[O-])cc1)[C@H]2c1ccc(Cl)cc1 ZINC000040975478 562087169 /nfs/dbraw/zinc/08/71/69/562087169.db2.gz TVSXAGYTXUNTDT-LJQANCHMSA-N -1 3 512.913 4.715 1 5 KJBFHM O=c1[n-]c(=O)c2c([nH]1)Nc1c(c(-c3ccccc3)nn1-c1ccc([N+](=O)[O-])cc1)[C@@H]2c1ccc(Cl)cc1 ZINC000040975480 562087180 /nfs/dbraw/zinc/08/71/80/562087180.db2.gz TVSXAGYTXUNTDT-IBGZPJMESA-N -1 3 512.913 4.715 1 5 KJBFHM CS(=O)(=O)c1ccc([N-]c2ncnc(N3CCC(c4nc(-c5cccc(C(F)(F)F)c5)no4)CC3)c2[N+](=O)[O-])cc1 ZINC000042807349 562090166 /nfs/dbraw/zinc/09/01/66/562090166.db2.gz JRHLLUIOJYVERA-UHFFFAOYSA-N -1 3 589.556 4.985 1 5 KJBFHM CC(=O)Nc1cc([C@H]2[C@H]([N+](=O)[O-])[C@@H](c3ccccc3Br)CCN2Cc2cccnc2)ccc1[O-] ZINC000043587306 562650051 /nfs/dbraw/zinc/65/00/51/562650051.db2.gz FHMFQDNNWCBRRK-DCEDVJGZSA-N -1 3 525.403 4.884 1 5 KJBFHM O=c1[n-]c(=O)c2c([nH]1)Nc1c(c(-c3ccccc3)nn1-c1ccc([N+](=O)[O-])cc1)[C@H]2c1ccc(Br)cc1 ZINC000049881737 562691090 /nfs/dbraw/zinc/69/10/90/562691090.db2.gz XSAOJRVUBPUEJI-LJQANCHMSA-N -1 3 557.364 4.824 1 5 KJBFHM O=c1[n-]c(=O)c2c([nH]1)Nc1c(c(-c3ccccc3)nn1-c1ccc([N+](=O)[O-])cc1)[C@@H]2c1ccc(Br)cc1 ZINC000049881738 562691093 /nfs/dbraw/zinc/69/10/93/562691093.db2.gz XSAOJRVUBPUEJI-IBGZPJMESA-N -1 3 557.364 4.824 1 5 KJBFHM C[NH+]1C(C)(C)CC(NC(=O)c2cc(-c3c([O-])cc([O-])cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1(C)C ZINC000096939888 562804797 /nfs/dbraw/zinc/80/47/97/562804797.db2.gz JTCVAVQLAMMQOH-UHFFFAOYSA-N -1 3 510.547 4.835 1 5 KJBFHM O=C(NC1CCN(CCCC(F)(F)F)CC1)c1cc(-c2c([O-])cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1 ZINC000096939894 562804811 /nfs/dbraw/zinc/80/48/11/562804811.db2.gz YIANECGNZCNIMJ-UHFFFAOYSA-N -1 3 550.490 4.990 1 5 KJBFHM O=C(NC1CC[NH+](C2CCCCC2)CC1)c1cc(-c2c([O-])cc([O-])cc2Oc2ccc([N+](=O)[O-])cc2)on1 ZINC000096940103 562804861 /nfs/dbraw/zinc/80/48/61/562804861.db2.gz RBMPHTKUOROGNR-UHFFFAOYSA-N -1 3 522.558 4.980 1 5 KJBFHM O=C(NC1CC[NH+](C2CCCC2)CC1)c1cc(-c2c([O-])cc([O-])cc2Oc2ccc([N+](=O)[O-])cc2)on1 ZINC000096940106 562804872 /nfs/dbraw/zinc/80/48/72/562804872.db2.gz QIDDPNNWPFWMRX-UHFFFAOYSA-N -1 3 508.531 4.590 1 5 KJBFHM O=C([O-])c1c2sc3ccccc3n2c2cc(N3CCC(N4CCCCC4)CC3)c([N+](=O)[O-])cc2c1=O ZINC000102179566 562812869 /nfs/dbraw/zinc/81/28/69/562812869.db2.gz QKSBPMVIAMOHNM-UHFFFAOYSA-N -1 3 506.584 4.729 1 5 KJBFHM COc1cc2c(Br)c(CN3CCC[C@H]3C(=O)[O-])c3cc(OC)c(OC)cc3c2cc1OC ZINC000103202406 562816164 /nfs/dbraw/zinc/81/61/64/562816164.db2.gz YNVAYGQUMNRHPT-SFHVURJKSA-N -1 3 504.377 4.839 1 5 KJBFHM O=[N+]([O-])c1ccc(Oc2nc(NCc3ccc(C4CCCCC4)cc3)nc3c2ncn3CCc2nn[n-]n2)cc1 ZINC000103246538 562819916 /nfs/dbraw/zinc/81/99/16/562819916.db2.gz NWAKBQGQRANSCS-UHFFFAOYSA-N -1 3 540.588 4.942 1 5 KJBFHM O=[N+]([O-])c1ccc(Oc2nc(NCc3ccc(C4CCCCC4)cc3)nc3c2ncn3CCc2nnn[n-]2)cc1 ZINC000103246538 562819915 /nfs/dbraw/zinc/81/99/15/562819915.db2.gz NWAKBQGQRANSCS-UHFFFAOYSA-N -1 3 540.588 4.942 1 5 KJBFHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cn(CCO)c4c5cccnc5c(Cl)cc4c3=O)cc2)cc1 ZINC000103290557 562824128 /nfs/dbraw/zinc/82/41/28/562824128.db2.gz XIICUXNZYPXQRY-UHFFFAOYSA-N -1 3 563.035 4.557 1 5 KJBFHM O=C([N-]c1nnc(-c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)s1)c1ccccc1[N+](=O)[O-] ZINC000299824658 562883334 /nfs/dbraw/zinc/88/33/34/562883334.db2.gz BHVMHOUHHAONSX-UHFFFAOYSA-N -1 3 508.428 4.974 1 5 KJBFHM O=C([N-]c1nnc(-c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)s1)c1ccc([N+](=O)[O-])cc1 ZINC000299829340 562884817 /nfs/dbraw/zinc/88/48/17/562884817.db2.gz LTUDRGMCNJHZHM-UHFFFAOYSA-N -1 3 508.428 4.974 1 5 KJBFHM O=C([N-]c1nnc(-c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)s1)c1cccc([N+](=O)[O-])c1 ZINC000299830691 562885327 /nfs/dbraw/zinc/88/53/27/562885327.db2.gz ORUHKFFJYWHOQG-UHFFFAOYSA-N -1 3 508.428 4.974 1 5 KJBFHM