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@@]1(C(=O)N2C)[N@@H+](C)C[C@@H](c2ccco2)[C@@]12SC(=S)N(Cc1ccccc1)C2=O ZINC000051353928 554329436 /nfs/dbraw/zinc/32/94/36/554329436.db2.gz QISHERPDNUYSOB-RZDWPUGNSA-N 1 1 519.648 3.988 40 10 KHCBMO COc1ccc2c(c1)[C@@]1(C(=O)N2C)[N@H+](C)C[C@@H](c2ccco2)[C@@]12SC(=S)N(Cc1ccccc1)C2=O ZINC000051353928 554329433 /nfs/dbraw/zinc/32/94/33/554329433.db2.gz QISHERPDNUYSOB-RZDWPUGNSA-N 1 1 519.648 3.988 40 10 KHCBMO COc1ccc2c(c1)[C@@]1(C(=O)N2C)[N@@H+](C)C[C@@H](c2ccco2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000051353930 554329254 /nfs/dbraw/zinc/32/92/54/554329254.db2.gz LQJBRCPEMVKYGQ-WDNCENIBSA-N 1 1 509.609 3.581 40 10 KHCBMO COc1ccc2c(c1)[C@@]1(C(=O)N2C)[N@H+](C)C[C@@H](c2ccco2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000051353930 554329253 /nfs/dbraw/zinc/32/92/53/554329253.db2.gz LQJBRCPEMVKYGQ-WDNCENIBSA-N 1 1 509.609 3.581 40 10 KHCBMO COc1ccc2c(c1)[C@@]1(C(=O)N2C)[N@@H+](C)C[C@@H](c2ccncc2)[C@@]12SC(=S)N(Cc1ccccc1)C2=O ZINC000101345548 554737147 /nfs/dbraw/zinc/73/71/47/554737147.db2.gz YVZIMSNIGZLLKR-FAQZDJIUSA-N 1 1 530.675 3.790 40 10 KHCBMO COc1ccc2c(c1)[C@@]1(C(=O)N2C)[N@H+](C)C[C@@H](c2ccncc2)[C@@]12SC(=S)N(Cc1ccccc1)C2=O ZINC000101345548 554737145 /nfs/dbraw/zinc/73/71/45/554737145.db2.gz YVZIMSNIGZLLKR-FAQZDJIUSA-N 1 1 530.675 3.790 40 10 KHCBMO COc1ccc2c(c1)[C@@]1(C(=O)N2C)[N@@H+](C)C[C@@H](c2cccnc2)[C@@]12SC(=S)N(Cc1ccccc1)C2=O ZINC000102872638 555103166 /nfs/dbraw/zinc/10/31/66/555103166.db2.gz WOEMZIORWGKCNL-FAQZDJIUSA-N 1 1 530.675 3.790 40 10 KHCBMO COc1ccc2c(c1)[C@@]1(C(=O)N2C)[N@H+](C)C[C@@H](c2cccnc2)[C@@]12SC(=S)N(Cc1ccccc1)C2=O ZINC000102872638 555103164 /nfs/dbraw/zinc/10/31/64/555103164.db2.gz WOEMZIORWGKCNL-FAQZDJIUSA-N 1 1 530.675 3.790 40 10 KHCBMO Cc1ccc(O)c(C[N@H+]2CCO[C@](COc3cc(C)c(Cl)c(C)c3)(CC(=O)N3CCC(O)CC3)C2)c1 ZINC000257218968 572308298 /nfs/dbraw/zinc/30/82/98/572308298.db2.gz DFBAFBBPUWHETD-MUUNZHRXSA-N 1 1 517.066 3.994 40 10 KHCBMO Cc1ccc(O)c(C[N@H+]2CCO[C@@](COc3cc(C)c(Cl)c(C)c3)(CC(=O)N3CCC(O)CC3)C2)c1 ZINC000257218969 572308303 /nfs/dbraw/zinc/30/83/03/572308303.db2.gz DFBAFBBPUWHETD-NDEPHWFRSA-N 1 1 517.066 3.994 40 10 KHCBMO COc1ccc(N2CCN(C(=O)c3ccc(C[NH+]4CCN(c5ccccc5OC)CC4)cc3)CC2)cc1 ZINC000408920265 1066611923 /nfs/dbraw/zinc/61/19/23/1066611923.db2.gz DWBSCRYTCHFZFF-UHFFFAOYSA-N 1 1 500.643 3.988 40 10 KHCBMO CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C/c3ccc(N4CC[NH+](C)CC4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409030481 1066254734 /nfs/dbraw/zinc/25/47/34/1066254734.db2.gz DMEXESNOGSHPOB-ASZNLBCTSA-N 1 1 640.162 3.901 40 10 KHCBMO CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C/c3ccc(N4CC[NH+](C)CC4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409030483 1066254479 /nfs/dbraw/zinc/25/44/79/1066254479.db2.gz DMEXESNOGSHPOB-YNMQQHPQSA-N 1 1 640.162 3.901 40 10 KHCBMO COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(N5CC[NH+](C)CC5)c([N+](=O)[O-])c4)c(=O)n32)cc1 ZINC000409081071 1066713501 /nfs/dbraw/zinc/71/35/01/1066713501.db2.gz GDNVYDRUMWHEFK-UXCHMGEPSA-N 1 1 624.723 3.543 40 10 KHCBMO COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(N5CC[NH+](C)CC5)c([N+](=O)[O-])c4)c(=O)n32)cc1 ZINC000409081072 1066713445 /nfs/dbraw/zinc/71/34/45/1066713445.db2.gz GDNVYDRUMWHEFK-ZJZHBOIVSA-N 1 1 624.723 3.543 40 10 KHCBMO CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CC[NH+](C)CC4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br ZINC000409081690 1066261741 /nfs/dbraw/zinc/26/17/41/1066261741.db2.gz QDLNHMVKVSJZTH-UPWSPCOFSA-N 1 1 700.612 3.628 40 10 KHCBMO CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CC[NH+](C)CC4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br ZINC000409081692 1066712831 /nfs/dbraw/zinc/71/28/31/1066712831.db2.gz QDLNHMVKVSJZTH-ZJTZAHLKSA-N 1 1 700.612 3.628 40 10 KHCBMO CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CC[NH+](C)CC4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409096405 1066714977 /nfs/dbraw/zinc/71/49/77/1066714977.db2.gz FRJLIYWCBPBJEX-GARKAJJMSA-N 1 1 654.793 3.925 40 10 KHCBMO CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CC[NH+](C)CC4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409096414 1066715041 /nfs/dbraw/zinc/71/50/41/1066715041.db2.gz FRJLIYWCBPBJEX-GRPHBVMCSA-N 1 1 654.793 3.925 40 10 KHCBMO O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@H+](Cc1ccccc1O)CC2=O)NCc1ccccn1 ZINC000514287351 1066530605 /nfs/dbraw/zinc/53/06/05/1066530605.db2.gz WQQCKUYRTNEYAM-WPUBAZMZSA-N 1 1 540.664 3.909 40 10 KHCBMO O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@@H+](Cc1ccccc1O)CC2=O)NCc1ccccn1 ZINC000514287351 1066530595 /nfs/dbraw/zinc/53/05/95/1066530595.db2.gz WQQCKUYRTNEYAM-WPUBAZMZSA-N 1 1 540.664 3.909 40 10 KHCBMO O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1C[N@H+](Cc1ccccc1O)CC2=O)NCc1ccccn1 ZINC000958317886 1066841140 /nfs/dbraw/zinc/84/11/40/1066841140.db2.gz WQQCKUYRTNEYAM-DQEYMECFSA-N 1 1 540.664 3.909 40 10 KHCBMO O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1C[N@@H+](Cc1ccccc1O)CC2=O)NCc1ccccn1 ZINC000958317886 1066841133 /nfs/dbraw/zinc/84/11/33/1066841133.db2.gz WQQCKUYRTNEYAM-DQEYMECFSA-N 1 1 540.664 3.909 40 10 KHCBMO