smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1c2ccccc2[C@]2(C1=O)[N@@H+](C)C[C@@H](c1cccs1)[C@]21SC(=S)N(Cc2ccco2)C1=O ZINC000102774069 569823531 /nfs/dbraw/zinc/82/35/31/569823531.db2.gz DUBALWYGBWSREQ-PKKBDPGCSA-N 1 1 495.651 4.041 40 10 JICBMO Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000409245275 570183811 /nfs/dbraw/zinc/18/38/11/570183811.db2.gz QDRVTBPFUQAUOG-YBFXNURJSA-N 1 1 470.476 4.339 40 10 JICBMO CN(C)c1ccc([C@@H](c2nnnn2C2CCCCC2)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022928539 555979491 /nfs/dbraw/zinc/97/94/91/555979491.db2.gz QJVFSRWRJZZOCF-SANMLTNESA-N 1 1 459.642 4.152 40 10 JICBMO COc1ccc(C(=O)c2coc3ccc(O)c(C[N@H+]4C[C@H]5C[C@H](Cn6c(=O)cccc65)C4)c23)cc1 ZINC000218019259 569882468 /nfs/dbraw/zinc/88/24/68/569882468.db2.gz MRKJLCHNYSLWDS-PKOBYXMFSA-N 1 1 470.525 4.159 40 10 JICBMO COc1ccc(C(=O)c2coc3ccc(O)c(C[N@@H+]4C[C@H]5C[C@H](Cn6c(=O)cccc65)C4)c23)cc1 ZINC000218019259 569882469 /nfs/dbraw/zinc/88/24/69/569882469.db2.gz MRKJLCHNYSLWDS-PKOBYXMFSA-N 1 1 470.525 4.159 40 10 JICBMO CN1c2ccccc2[C@]2(C1=O)[N@@H+](C)C[C@H](c1cccs1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000013540383 555488948 /nfs/dbraw/zinc/48/89/48/555488948.db2.gz DUBALWYGBWSREQ-VEYWIMSWSA-N 1 1 495.651 4.041 40 10 JICBMO COc1ccc(N2CC[NH+]([C@@H](c3ccccc3OC)[C@@H](O)C(=O)c3c[nH]c4ccccc34)CC2)cc1 ZINC000015017543 555858805 /nfs/dbraw/zinc/85/88/05/555858805.db2.gz OSXSRIQXSRMZQM-LMSSTIIKSA-N 1 1 485.584 4.292 40 10 JICBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCO)c2C)cc1 ZINC000223580038 569916746 /nfs/dbraw/zinc/91/67/46/569916746.db2.gz HPCXISYKRCOERY-RPBOFIJWSA-N 1 1 463.651 4.300 40 10 JICBMO Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000409255785 570186807 /nfs/dbraw/zinc/18/68/07/570186807.db2.gz ZQFZNLIYNAAGKG-YBFXNURJSA-N 1 1 450.951 4.282 40 10 JICBMO COc1ccc(N2CC[NH+](Cc3coc(=O)c(C[N@H+]4C[C@]5(C)C[C@H]4CC(C)(C)C5)c3[O-])CC2)cc1 ZINC000101363165 569794363 /nfs/dbraw/zinc/79/43/63/569794363.db2.gz ASEKFTANGAJBHW-SKCUWOTOSA-N 1 1 481.637 4.077 40 10 JICBMO CN1c2ccccc2[C@]2(C1=O)[N@@H+](C)C[C@H](c1cccs1)[C@]21SC(=S)N(Cc2ccco2)C1=O ZINC000102774074 569823514 /nfs/dbraw/zinc/82/35/14/569823514.db2.gz DUBALWYGBWSREQ-UOKFIYJESA-N 1 1 495.651 4.041 40 10 JICBMO CN(C)c1ccc([C@H](c2nnnn2C2CCCCC2)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022928536 522250085 /nfs/dbraw/zinc/25/00/85/522250085.db2.gz QJVFSRWRJZZOCF-AREMUKBSSA-N 1 1 459.642 4.152 40 10 JICBMO C[N@@H+]1C[C@@H](c2ccccc2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000035851745 569716569 /nfs/dbraw/zinc/71/65/69/569716569.db2.gz BWWMAGDHQYXYRU-LQGLAIQGSA-N 1 1 493.585 4.095 40 10 JICBMO C[N@H+]1C[C@@H](c2ccccc2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000035851745 569716570 /nfs/dbraw/zinc/71/65/70/569716570.db2.gz BWWMAGDHQYXYRU-LQGLAIQGSA-N 1 1 493.585 4.095 40 10 JICBMO COc1ccc(N2CC[NH+]([C@H](c3ccccc3OC)[C@@H](O)C(=O)c3c[nH]c4ccccc34)CC2)cc1 ZINC000015017542 555858378 /nfs/dbraw/zinc/85/83/78/555858378.db2.gz OSXSRIQXSRMZQM-XRKRLSELSA-N 1 1 485.584 4.292 40 10 JICBMO O=C(c1coc2ccc(O)c(C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)c12)c1ccc(F)cc1 ZINC000257199205 570107529 /nfs/dbraw/zinc/10/75/29/570107529.db2.gz WNFHFICIGHUZFJ-FUHWJXTLSA-N 1 1 458.489 4.290 40 10 JICBMO O=C(c1coc2ccc(O)c(C[N@@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)c12)c1ccc(F)cc1 ZINC000257199205 570107530 /nfs/dbraw/zinc/10/75/30/570107530.db2.gz WNFHFICIGHUZFJ-FUHWJXTLSA-N 1 1 458.489 4.290 40 10 JICBMO CN1c2ccccc2[C@]2(C1=O)[N@@H+](C)C[C@@H](c1cccs1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000013540381 555488902 /nfs/dbraw/zinc/48/89/02/555488902.db2.gz DUBALWYGBWSREQ-VWMXVWASSA-N 1 1 495.651 4.041 40 10 JICBMO COc1ccc(N2CC[NH+]([C@@H](c3ccccc3OC)[C@H](O)C(=O)c3c[nH]c4ccccc34)CC2)cc1 ZINC000101016341 569779407 /nfs/dbraw/zinc/77/94/07/569779407.db2.gz OSXSRIQXSRMZQM-YTMVLYRLSA-N 1 1 485.584 4.292 40 10 JICBMO COc1ccc(N2CC[NH+](Cc3coc(=O)c(C[N@H+]4C[C@@]5(C)C[C@@H]4CC(C)(C)C5)c3[O-])CC2)cc1 ZINC000101363164 569794310 /nfs/dbraw/zinc/79/43/10/569794310.db2.gz ASEKFTANGAJBHW-DWACAAAGSA-N 1 1 481.637 4.077 40 10 JICBMO CC1=NN(c2ccc(C)c(Cl)c2)C(=O)/C1=C\c1ccc(N2CC[NH+](C)CC2)c([N+](=O)[O-])c1 ZINC000016312848 520893119 /nfs/dbraw/zinc/89/31/19/520893119.db2.gz BBELSFHVMNDSQG-UNOMPAQXSA-N 1 1 453.930 4.115 40 10 JICBMO COc1ccc(N2CC[NH+]([C@H](c3ccccc3OC)[C@H](O)C(=O)c3c[nH]c4ccccc34)CC2)cc1 ZINC000101016342 569779430 /nfs/dbraw/zinc/77/94/30/569779430.db2.gz OSXSRIQXSRMZQM-PXJZQJOASA-N 1 1 485.584 4.292 40 10 JICBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCO)c2C)cc1 ZINC000223580124 569916761 /nfs/dbraw/zinc/91/67/61/569916761.db2.gz HPCXISYKRCOERY-DQEYMECFSA-N 1 1 463.651 4.300 40 10 JICBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCO)c2C)cc1 ZINC000223579990 569916778 /nfs/dbraw/zinc/91/67/78/569916778.db2.gz HPCXISYKRCOERY-JWQCQUIFSA-N 1 1 463.651 4.300 40 10 JICBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCO)c2C)cc1 ZINC000223580082 569916759 /nfs/dbraw/zinc/91/67/59/569916759.db2.gz HPCXISYKRCOERY-LOSJGSFVSA-N 1 1 463.651 4.300 40 10 JICBMO