smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC/N=C1\C=C/C(=C(/c2ccc(NCC)c(C)c2)c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])C=C1C ZINC000004523204 552462879 /nfs/dbraw/zinc/46/28/79/552462879.db2.gz UZZRJWHLVOAXAU-JJTIXYPQSA-N -2 1 516.641 4.699 40 30 KJEBML Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cccc(C=CC(=O)c4ccccc4)c3)c(O)c12 ZINC000004701267 552472018 /nfs/dbraw/zinc/47/20/18/552472018.db2.gz YOSNYVQMEXJDJZ-DDXYLRNKSA-N -2 1 553.574 4.933 40 30 KJEBML Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cccc(C=CC(=O)c4ccccc4)c3)c(O)c12 ZINC000006137678 552542641 /nfs/dbraw/zinc/54/26/41/552542641.db2.gz YOSNYVQMEXJDJZ-KHCSPXTLSA-N -2 1 553.574 4.933 40 30 KJEBML Cc1cc(C(=O)C(C#N)=NNc2cccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])c2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000029503261 553846796 /nfs/dbraw/zinc/84/67/96/553846796.db2.gz ZJAGFIYRWNHTHG-ZONNCAFXSA-N -2 1 651.705 4.565 40 30 KJEBML CCCC(=O)c1c(O)c(CC2=C([O-])C(C(C)=O)=C(O)C(C)(C)C2=O)c([O-])c(CC2=C([O-])C(C(C)=O)=C(O)C(C)(C)C2=O)c1O ZINC000100073528 554202877 /nfs/dbraw/zinc/20/28/77/554202877.db2.gz ABMAWOVWVRXUCA-UHFFFAOYSA-N -3 1 612.628 4.515 40 30 biogenic,in-vitro KJEBML C/C(=N\c1c([O-])cc(S(=O)(=O)[O-])c2ccccc21)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O ZINC000100643619 554436658 /nfs/dbraw/zinc/43/66/58/554436658.db2.gz CAGQJZVOZMVTGA-LQKURTRISA-N -3 1 500.532 4.943 40 30 KJEBML [O-]c1c(Br)cc(C=NN=c2nc3[nH]onc-3nc2Nc2ccc(Br)cc2)c([O-])c1Br ZINC000100932364 554527821 /nfs/dbraw/zinc/52/78/21/554527821.db2.gz OJIKOWOSJIOTJR-AERZKKPOSA-N -2 1 600.025 4.901 40 30 KJEBML O=C(Nc1ccccc1)C(N=Nc1cc(S(=O)(=O)[O-])ccc1Cl)=NNc1cc(S(=O)(=O)[O-])ccc1Cl ZINC000104191526 571376474 /nfs/dbraw/zinc/37/64/74/571376474.db2.gz QJVIIRVRIAKJNW-SHQFVNCNSA-N -2 1 572.408 4.635 40 30 KJEBML O=C(Nc1ccccc1)C(N=Nc1cc(S(=O)(=O)[O-])ccc1Cl)=NNc1cc(S(=O)(=O)[O-])ccc1Cl ZINC000104191529 571376404 /nfs/dbraw/zinc/37/64/04/571376404.db2.gz QJVIIRVRIAKJNW-NHFDVBJFSA-N -2 1 572.408 4.635 40 30 KJEBML O=C(Nc1ccccc1)C(N=Nc1cc(S(=O)(=O)[O-])ccc1Cl)=NNc1cc(S(=O)(=O)[O-])ccc1Cl ZINC000104191532 571376462 /nfs/dbraw/zinc/37/64/62/571376462.db2.gz QJVIIRVRIAKJNW-FPIPYFJTSA-N -2 1 572.408 4.635 40 30 KJEBML O=C(Nc1ccccc1)C(N=Nc1cc(S(=O)(=O)[O-])ccc1Cl)=NNc1cc(S(=O)(=O)[O-])ccc1Cl ZINC000104191536 571376471 /nfs/dbraw/zinc/37/64/71/571376471.db2.gz QJVIIRVRIAKJNW-OYMPBZEMSA-N -2 1 572.408 4.635 40 30 KJEBML [O-]c1c(Br)cc(C=NN=c2nc3[nH]onc-3nc2Nc2ccc(Br)cc2)c([O-])c1Br ZINC000110054198 571430627 /nfs/dbraw/zinc/43/06/27/571430627.db2.gz OJIKOWOSJIOTJR-MPUCSWFWSA-N -2 1 600.025 4.901 40 30 KJEBML CC(C)[C@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@@H](Cc1ccccc1)N=C([O-])[C@H](C)N=C([O-])[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@H](C([O-])=NCC(=[NH2+])[O-])C(C)C ZINC000328577326 572145599 /nfs/dbraw/zinc/14/55/99/572145599.db2.gz NUNBRHVOPFWRRG-IWINAVCJSA-N -3 1 782.896 4.819 40 30 in-vitro KJEBML C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(Br)c1[O-] ZINC000408764603 1066587562 /nfs/dbraw/zinc/58/75/62/1066587562.db2.gz XRHDTTKHOSYXEW-OQLLNIDSSA-N -2 1 520.177 4.621 40 30 KJEBML Cc1c(/N=C2\S/C(=C\c3cc(I)cc(I)c3[O-])C(=O)N2C)cccc1C(=O)[O-] ZINC000408943006 1066722394 /nfs/dbraw/zinc/72/23/94/1066722394.db2.gz XSZDSQOKCGUOHM-XRWUWRESSA-N -2 1 620.206 4.842 40 30 KJEBML O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2cc(Br)cc(Br)c2[O-])C2=C1CCCC2=O ZINC000409068755 1066844333 /nfs/dbraw/zinc/84/43/33/1066844333.db2.gz HVPMMRUHAXBBAC-UHFFFAOYSA-N -2 1 539.220 4.805 40 30 KJEBML O=C1[C@H]2[C@H](C(=O)N1/N=C/c1cc(Br)c([O-])c(Br)c1[O-])C1c3ccccc3C2c2ccccc21 ZINC000409077012 1066834367 /nfs/dbraw/zinc/83/43/67/1066834367.db2.gz CKAVDMCHGKEFKG-CBTDLIBYSA-N -2 1 568.221 4.849 40 30 KJEBML O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)c([O-])c(Br)c1[O-])C1c3ccccc3C2c2ccccc21 ZINC000409077013 1066834293 /nfs/dbraw/zinc/83/42/93/1066834293.db2.gz CKAVDMCHGKEFKG-CSUXXBCKSA-N -2 1 568.221 4.849 40 30 KJEBML O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)c([O-])c(Br)c1[O-])C1c3ccccc3C2c2ccccc21 ZINC000409077014 1066834262 /nfs/dbraw/zinc/83/42/62/1066834262.db2.gz CKAVDMCHGKEFKG-KOISPRCHSA-N -2 1 568.221 4.849 40 30 KJEBML CCc1nnc(C2=C([O-])C(=Cc3cc(Br)cc(I)c3[O-])SC2=N)s1 ZINC000409333862 1067052452 /nfs/dbraw/zinc/05/24/52/1067052452.db2.gz DRVXEBCMZDJQTF-KOELVSQHSA-N -2 1 536.214 4.591 40 30 KJEBML CCc1nnc(C2=C([O-])C(=Cc3cc(Br)cc(I)c3[O-])SC2=N)s1 ZINC000409333864 1067052306 /nfs/dbraw/zinc/05/23/06/1067052306.db2.gz DRVXEBCMZDJQTF-UQQIISASSA-N -2 1 536.214 4.591 40 30 KJEBML N=C1SC(=Cc2cc(Br)cc(I)c2[O-])C([O-])=C1c1nccs1 ZINC000409335597 1067050906 /nfs/dbraw/zinc/05/09/06/1067050906.db2.gz KOSYJXJOUWVKQE-OGRJQMIUSA-N -2 1 507.172 4.634 40 30 KJEBML N=C1SC(=Cc2cc(Br)cc(I)c2[O-])C([O-])=C1c1nccs1 ZINC000409335598 1067051139 /nfs/dbraw/zinc/05/11/39/1067051139.db2.gz KOSYJXJOUWVKQE-WXTNEOGGSA-N -2 1 507.172 4.634 40 30 KJEBML