smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(NC(=O)C(=O)Cc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2C=C([O-])C(=O)Nc2ccc(OC)cc2OC)c(OC)c1 ZINC000005812087 552510128 /nfs/dbraw/zinc/51/01/28/552510128.db2.gz SIALLFSEWSVREZ-UHFFFAOYSA-N -1 1 610.532 3.038 40 5 KGBBMM Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)S(C)(=O)=O ZINC000010362298 553335514 /nfs/dbraw/zinc/33/55/14/553335514.db2.gz CEEAFRDIDAGIHG-UHFFFAOYSA-N -1 1 518.573 3.109 40 5 KGBBMM COc1ccc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)c(OC)c1 ZINC000044885663 554308107 /nfs/dbraw/zinc/30/81/07/554308107.db2.gz NMBVFWDGEYYBKW-UHFFFAOYSA-N -1 1 507.546 3.355 40 5 KGBBMM COc1ccc(CCN2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[C@H](C)C[C@@H]43)C2=O)cc1OC ZINC000102788154 555068253 /nfs/dbraw/zinc/06/82/53/555068253.db2.gz HLWLHPKYKMOXKD-NHGXRVPGSA-N -1 1 522.558 3.081 40 5 KGBBMM COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(C)c2)cc1)S(C)(=O)=O ZINC000105625087 571407959 /nfs/dbraw/zinc/40/79/59/571407959.db2.gz SSUAVBRSELRQHM-UHFFFAOYSA-N -1 1 548.599 3.117 40 5 KGBBMM O=C([N-]c1nnc(CCOCCc2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])s2)s1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000195783491 1059554202 /nfs/dbraw/zinc/55/42/02/1059554202.db2.gz KOBBFKKVXBLMAV-UHFFFAOYSA-N -1 1 660.563 3.329 40 5 KGBBMM O=C([N-]c1nnc(CCOCCOCCc2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])s2)s1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000253567678 572300344 /nfs/dbraw/zinc/30/03/44/572300344.db2.gz KIOHYCUFRZHVGG-UHFFFAOYSA-N -1 1 704.616 3.345 40 5 KGBBMM COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)ccc2C)cc1)S(C)(=O)=O ZINC000408543053 572211754 /nfs/dbraw/zinc/21/17/54/572211754.db2.gz CHSZJRZZGLWOLK-UHFFFAOYSA-N -1 1 562.626 3.426 40 5 KGBBMM COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1)S(C)(=O)=O ZINC000408547299 572225301 /nfs/dbraw/zinc/22/53/01/572225301.db2.gz YOQWZHYPRWBFTR-UHFFFAOYSA-N -1 1 548.599 3.117 40 5 KGBBMM COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1)S(C)(=O)=O ZINC000408549018 572230189 /nfs/dbraw/zinc/23/01/89/572230189.db2.gz VSPUWFLJOYSQMK-UHFFFAOYSA-N -1 1 569.017 3.462 40 5 KGBBMM O=C(COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1)Nc1ccc(N2CCOCC2)c(Cl)c1 ZINC000408602512 572273312 /nfs/dbraw/zinc/27/33/12/572273312.db2.gz CCDGOUXVKBYXRB-FPYGCLRLSA-N -1 1 527.921 3.474 40 5 KGBBMM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)N1CCN(c2ccccc2)CC1 ZINC000408605862 572274578 /nfs/dbraw/zinc/27/45/78/572274578.db2.gz NGCFUCNJGCHWRP-PKNBQFBNSA-N -1 1 521.530 3.093 40 5 KGBBMM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1ccccc1N1CCOCC1 ZINC000408605873 572274582 /nfs/dbraw/zinc/27/45/82/572274582.db2.gz NGUFHMKSZXQTBJ-CSKARUKUSA-N -1 1 537.529 3.219 40 5 KGBBMM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1 ZINC000408606145 572274724 /nfs/dbraw/zinc/27/47/24/572274724.db2.gz OTGVCVLRCDZALT-XVNBXDOJSA-N -1 1 557.947 3.483 40 5 KGBBMM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1ccc(C(=O)OC)cc1 ZINC000408607723 572275293 /nfs/dbraw/zinc/27/52/93/572275293.db2.gz UNHCCQSGJOGUNE-VZUCSPMQSA-N -1 1 510.459 3.169 40 5 KGBBMM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000408608869 572275620 /nfs/dbraw/zinc/27/56/20/572275620.db2.gz XCILQHCJAOMDMB-ONNFQVAWSA-N -1 1 537.529 3.219 40 5 KGBBMM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1ccc2c(c1)OCCO2 ZINC000408609011 572275642 /nfs/dbraw/zinc/27/56/42/572275642.db2.gz YBVFQKDRTMOICJ-XBXARRHUSA-N -1 1 510.459 3.154 40 5 KGBBMM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3cc([N+](=O)[O-])ccc3N3CCOCC3)C(=O)[O-])n2)c1 ZINC000408631287 572287296 /nfs/dbraw/zinc/28/72/96/572287296.db2.gz DBWUPNJCKZOZMM-NDENLUEZSA-N -1 1 513.532 3.452 40 5 KGBBMM COc1cc(OC)cc(-c2nc(SC(=Cc3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)C(=O)[O-])n[nH]2)c1 ZINC000408634044 572290996 /nfs/dbraw/zinc/29/09/96/572290996.db2.gz RIPQJZRSUFXDNH-FYJGNVAPSA-N -1 1 526.575 3.367 40 5 KGBBMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1 ZINC000408711308 1059708356 /nfs/dbraw/zinc/70/83/56/1059708356.db2.gz GNHIHXXPZWHDDM-UHFFFAOYSA-N -1 1 532.600 3.417 40 5 KGBBMM CCOC(=O)C1=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(=O)[n-]3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000409100675 1059871422 /nfs/dbraw/zinc/87/14/22/1059871422.db2.gz WDJUBGWQWNSNTB-KGONEIDKSA-N -1 1 633.664 3.390 40 5 KGBBMM CCOC(=O)C1=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(=O)[n-]3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000409100680 1059871247 /nfs/dbraw/zinc/87/12/47/1059871247.db2.gz WDJUBGWQWNSNTB-LWRBDHNKSA-N -1 1 633.664 3.390 40 5 KGBBMM CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(C)cc(=O)[n-]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000409101601 1059870286 /nfs/dbraw/zinc/87/02/86/1059870286.db2.gz PTRQZINAHMVZPP-WRQIZBEHSA-N -1 1 633.664 3.390 40 5 KGBBMM CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(C)cc(=O)[n-]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000409101605 1059870643 /nfs/dbraw/zinc/87/06/43/1059870643.db2.gz PTRQZINAHMVZPP-YENNPUADSA-N -1 1 633.664 3.390 40 5 KGBBMM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([O-])c(Br)c3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000409178519 1059920010 /nfs/dbraw/zinc/92/00/10/1059920010.db2.gz JFDZLRHDVOZORQ-IDQDRXHYSA-N -1 1 558.410 3.483 40 5 KGBBMM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([O-])c(Br)c3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000409178521 1059920728 /nfs/dbraw/zinc/92/07/28/1059920728.db2.gz JFDZLRHDVOZORQ-KEBMYNNESA-N -1 1 558.410 3.483 40 5 KGBBMM COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1)S(C)(=O)=O ZINC000409408956 1059999464 /nfs/dbraw/zinc/99/94/64/1059999464.db2.gz FJSGZCHYSFCSPK-UHFFFAOYSA-N -1 1 569.017 3.462 40 5 KGBBMM