smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(/C=C2\SC(=S)N(CCCC(=O)NCCC[NH+]3CCOCC3)C2=O)cc1OC ZINC000008819480 554705003 /nfs/dbraw/zinc/70/50/03/554705003.db2.gz BWSFUPXLHVZESM-SILNSSARSA-N 1 1 493.651 2.524 40 10 JFCBMO CN(C)c1ccc([C@H](c2nnnn2C[C@H]2CCCO2)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022928945 555980880 /nfs/dbraw/zinc/98/08/80/555980880.db2.gz XPWQOHWIXFFFGM-JWQCQUIFSA-N 1 1 461.614 2.825 40 10 JFCBMO CCOc1ccc(/C=C2/SC(=S)N(CCCC(=O)NCCC[NH+]3CCOCC3)C2=O)cc1 ZINC000020174520 555681085 /nfs/dbraw/zinc/68/10/85/555681085.db2.gz VDUBOQBUCQLZCK-LVZFUZTISA-N 1 1 477.652 2.905 40 10 JFCBMO C[NH+]1CCN(C(=O)CCCCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)CC1 ZINC000020227398 555718086 /nfs/dbraw/zinc/71/80/86/555718086.db2.gz WZVVRONPZURUKX-RGEXLXHISA-N 1 1 461.609 2.951 40 10 JFCBMO CC1(C)OC(=O)C(=Cc2cc([N+](=O)[O-])ccc2N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)O1 ZINC000059488607 569605625 /nfs/dbraw/zinc/60/56/25/569605625.db2.gz IXGYERZKXUAOOA-UHFFFAOYSA-N 1 1 495.488 2.865 40 10 JFCBMO COc1cccc(/C=C2\SC(=S)N(CCCC(=O)NCCC[NH+]3CCOCC3)C2=O)c1 ZINC000008819196 554704049 /nfs/dbraw/zinc/70/40/49/554704049.db2.gz AIQKQFGITUYRIQ-MNDPQUGUSA-N 1 1 463.625 2.515 40 10 JFCBMO O=C([O-])C[C@@H]1CC[N@H+](Cc2ccccc2O)C[C@@H]1CC[NH+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000012480962 527630389 /nfs/dbraw/zinc/63/03/89/527630389.db2.gz FDOJDEODULYEDE-VVSUKSJXSA-N 1 1 465.594 2.976 40 10 biogenic,in-vitro JFCBMO O=C([O-])C[C@@H]1CC[NH+](Cc2ccccc2O)C[C@@H]1CC[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000012480962 527630394 /nfs/dbraw/zinc/63/03/94/527630394.db2.gz FDOJDEODULYEDE-VVSUKSJXSA-N 1 1 465.594 2.976 40 10 biogenic,in-vitro JFCBMO O=C([O-])C[C@@H]1CC[NH+](Cc2ccccc2O)C[C@@H]1CC[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000012480962 527630399 /nfs/dbraw/zinc/63/03/99/527630399.db2.gz FDOJDEODULYEDE-VVSUKSJXSA-N 1 1 465.594 2.976 40 10 biogenic,in-vitro JFCBMO CN(C)c1ccc([C@H](c2nnnn2C[C@@H]2CCCO2)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022928937 555980889 /nfs/dbraw/zinc/98/08/89/555980889.db2.gz XPWQOHWIXFFFGM-LOSJGSFVSA-N 1 1 461.614 2.825 40 10 JFCBMO COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)NN3CC[NH+](C)CC3)C2=O)cc1OC ZINC000008819961 554706246 /nfs/dbraw/zinc/70/62/46/554706246.db2.gz VUHIIQHKZMLEEQ-SILNSSARSA-N 1 1 492.667 2.744 40 10 JFCBMO COc1ccc(N2CCN(C(=O)c3ccccc3Cn3cc[nH+]c3C)[C@@H](C(=O)N(C)C)C2)cc1 ZINC000257266019 570128204 /nfs/dbraw/zinc/12/82/04/570128204.db2.gz MBGGNWDDWIQGDP-XMMPIXPASA-N 1 1 461.566 2.668 40 10 JFCBMO COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)NN3CC[NH+](C)CC3)C2=O)cc1 ZINC000008819882 554706073 /nfs/dbraw/zinc/70/60/73/554706073.db2.gz ZYSCAUAONDYIQM-MNDPQUGUSA-N 1 1 462.641 2.735 40 10 JFCBMO COC(=O)c1ccc(/C=C2\SC(=S)N(CCCCCC(=O)NN3CC[NH+](C)CC3)C2=O)cc1 ZINC000008820105 554706645 /nfs/dbraw/zinc/70/66/45/554706645.db2.gz OQOQMMAZTYASJG-MNDPQUGUSA-N 1 1 490.651 2.513 40 10 JFCBMO Nc1ccc(/N=N/c2c(Br)cc(S(N)(=O)=O)cc2Br)c(N)[nH+]1 ZINC000017426438 556260759 /nfs/dbraw/zinc/26/07/59/556260759.db2.gz HNQJKUMWRVPBQP-VHEBQXMUSA-N 1 1 450.116 2.834 40 10 JFCBMO Nc1ccc(/N=N\c2c(Br)cc(S(N)(=O)=O)cc2Br)c(N)[nH+]1 ZINC000104090466 569840648 /nfs/dbraw/zinc/84/06/48/569840648.db2.gz HNQJKUMWRVPBQP-HNENSFHCSA-N 1 1 450.116 2.834 40 10 JFCBMO COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)C2=C(C)NCCC[NH+]2CCOCC2)cc1 ZINC000112296911 569861209 /nfs/dbraw/zinc/86/12/09/569861209.db2.gz IBYVOBVRVFVEBZ-NKFKGCMQSA-N 1 1 479.537 2.940 40 10 JFCBMO CN(C)c1ccc([C@@H](c2nnnn2C[C@@H]2CCCO2)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022928941 555980822 /nfs/dbraw/zinc/98/08/22/555980822.db2.gz XPWQOHWIXFFFGM-DQEYMECFSA-N 1 1 461.614 2.825 40 10 JFCBMO CN(C)c1ccc([C@@H](c2nnnn2C[C@H]2CCCO2)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022928947 555980953 /nfs/dbraw/zinc/98/09/53/555980953.db2.gz XPWQOHWIXFFFGM-RPBOFIJWSA-N 1 1 461.614 2.825 40 10 JFCBMO COc1ccc(N2CCN(C(=O)c3ccccc3Cn3cc[nH+]c3C)[C@H](C(=O)N(C)C)C2)cc1 ZINC000257266018 570128226 /nfs/dbraw/zinc/12/82/26/570128226.db2.gz MBGGNWDDWIQGDP-DEOSSOPVSA-N 1 1 461.566 2.668 40 10 JFCBMO O=C(CCN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)NCCC[NH+]1CCOCC1 ZINC000019905307 555536102 /nfs/dbraw/zinc/53/61/02/555536102.db2.gz STEMTRWMAGVYNW-SAPNQHFASA-N 1 1 498.468 2.879 40 10 JFCBMO O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CC[N@@H+](Cc4ccccc4O)C[C@@H]13)O2 ZINC000253406491 570097202 /nfs/dbraw/zinc/09/72/02/570097202.db2.gz UQBVKNQDKSGEPF-FUDKSRODSA-N 1 1 479.577 2.555 40 10 JFCBMO O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CC[N@H+](Cc4ccccc4O)C[C@@H]13)O2 ZINC000253406491 570097204 /nfs/dbraw/zinc/09/72/04/570097204.db2.gz UQBVKNQDKSGEPF-FUDKSRODSA-N 1 1 479.577 2.555 40 10 JFCBMO CN(C)c1ccc(CN[C@@H]2[C@H]3CO[C@H](O3)[C@H]([NH+]3CCC(Cc4ccccc4)CC3)[C@H]2O)cc1 ZINC000020463776 522212681 /nfs/dbraw/zinc/21/26/81/522212681.db2.gz NNFWKNVHZIWGPS-KUDLYRENSA-N 1 1 451.611 2.650 40 10 biogenic,in-vitro JFCBMO C[NH+]1CCN(C(=O)CCN2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)CC1 ZINC000019905309 555536156 /nfs/dbraw/zinc/53/61/56/555536156.db2.gz JXLNILKAXGFVFB-QINSGFPZSA-N 1 1 454.415 2.814 40 10 JFCBMO COc1ccc(C[N@H+]2CCC[C@H]2c2nc(-c3ccc(N4CCC(C(N)=O)CC4)nc3)no2)c(O)c1 ZINC000035425364 560080063 /nfs/dbraw/zinc/08/00/63/560080063.db2.gz WUTWITGBILBNPB-FQEVSTJZSA-N 1 1 478.553 2.885 40 10 biogenic,in-vitro JFCBMO