smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc([N+](=O)[O-])c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2[O-])cc1Cl ZINC001295970288 1064017466 /nfs/dbraw/zinc/01/74/66/1064017466.db2.gz BQYLSIBKHFWRIU-UHFFFAOYSA-N -1 0 455.876 2.535 20 5 JFBDRM CS(=O)(=O)[N-]c1cc2ccccc2cc1C(=O)N1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1 ZINC001293905974 1066396121 /nfs/dbraw/zinc/39/61/21/1066396121.db2.gz KEXKQOTZEQIFRS-MRXNPFEDSA-N -1 0 455.496 2.841 20 5 JFBDRM C[C@H](C[S@@](C)=O)NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC001296307153 1064587483 /nfs/dbraw/zinc/58/74/83/1064587483.db2.gz BGYZCUYKOYGZEF-GFRLJBLXSA-N -1 0 459.933 2.546 20 5 JFBDRM O=C(c1nn(-c2ccc(Cl)cc2)cc1[O-])N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001293814063 1066322262 /nfs/dbraw/zinc/32/22/62/1066322262.db2.gz DGGYWQWXZHZRMW-UHFFFAOYSA-N -1 0 455.858 2.738 20 5 JFBDRM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C(=O)NC[C@@H](OC)C(C)C)cc1 ZINC001294015957 1066510063 /nfs/dbraw/zinc/51/00/63/1066510063.db2.gz CSYONLOQJLBJNZ-LJQANCHMSA-N -1 0 451.501 2.805 20 5 JFBDRM O=C(NCc1cccc(S(=O)(=O)NCc2cccc(F)c2)c1)c1cc([O-])cc([N+](=O)[O-])c1 ZINC001291854641 1064461191 /nfs/dbraw/zinc/46/11/91/1064461191.db2.gz ZZXUSIWBDVFGEK-UHFFFAOYSA-N -1 0 459.455 2.848 20 5 JFBDRM O=C(c1ccccc1[N-]S(=O)(=O)C(F)(F)F)N1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1 ZINC001293905730 1066395790 /nfs/dbraw/zinc/39/57/90/1066395790.db2.gz GMNFFJPPWQSQQL-LLVKDONJSA-N -1 0 459.406 2.578 20 5 JFBDRM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C(=O)NC[C@H](OC)C(C)C)cc1 ZINC001294015956 1066510025 /nfs/dbraw/zinc/51/00/25/1066510025.db2.gz CSYONLOQJLBJNZ-IBGZPJMESA-N -1 0 451.501 2.805 20 5 JFBDRM C[C@H](C[S@](C)=O)NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC001296307148 1064587312 /nfs/dbraw/zinc/58/73/12/1064587312.db2.gz BGYZCUYKOYGZEF-CTUXIKGSSA-N -1 0 459.933 2.546 20 5 JFBDRM O=C(c1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CCO[C@@H](C(F)(F)F)C1 ZINC001293746427 1066217223 /nfs/dbraw/zinc/21/72/23/1066217223.db2.gz ZQDRFVVTKZTWRN-MRXNPFEDSA-N -1 0 459.402 2.799 20 5 JFBDRM Cn1cc([N-]S(=O)(=O)c2ccsc2C(=O)NCc2cc([N+](=O)[O-])ccc2Cl)cn1 ZINC001295030141 1062832609 /nfs/dbraw/zinc/83/26/09/1062832609.db2.gz SMYOLXZOJNNSLO-UHFFFAOYSA-N -1 0 455.905 2.774 20 5 JFBDRM O=C(Nc1cc(F)cc(C[N-]C(=O)C(F)(F)F)c1)c1cn(-c2cccc([N+](=O)[O-])c2)nn1 ZINC001287532123 1062967349 /nfs/dbraw/zinc/96/73/49/1062967349.db2.gz SCTGXKYYMSTVHB-UHFFFAOYSA-N -1 0 452.324 2.745 20 5 JFBDRM COc1cc(C(=O)NCCc2ccc(Cl)cc2[N+](=O)[O-])cc([N-]S(C)(=O)=O)c1OC ZINC001295670955 1063712281 /nfs/dbraw/zinc/71/22/81/1063712281.db2.gz QXPHMTZNNRUJJL-UHFFFAOYSA-N -1 0 457.892 2.609 20 5 JFBDRM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cccc(C(=O)N2CCSC[C@H]2C)c1 ZINC001293901803 1066394956 /nfs/dbraw/zinc/39/49/56/1066394956.db2.gz YCJCWQLOTRRLJF-CYBMUJFWSA-N -1 0 451.526 2.982 20 5 JFBDRM C[C@@H](C[S@@](C)=O)NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC001296307155 1064587413 /nfs/dbraw/zinc/58/74/13/1064587413.db2.gz BGYZCUYKOYGZEF-NQNZVUTLSA-N -1 0 459.933 2.546 20 5 JFBDRM COCCCN(C)C(=O)c1cc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2OC)ccc1F ZINC001292383809 1065126301 /nfs/dbraw/zinc/12/63/01/1065126301.db2.gz QBMXMGAYFNATPO-UHFFFAOYSA-N -1 0 455.464 2.652 20 5 JFBDRM O=C(c1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CCO[C@H](C(F)(F)F)C1 ZINC001293746426 1066217089 /nfs/dbraw/zinc/21/70/89/1066217089.db2.gz ZQDRFVVTKZTWRN-INIZCTEOSA-N -1 0 459.402 2.799 20 5 JFBDRM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cccc(C(=O)N2CCSC[C@@H]2C)c1 ZINC001293901806 1066395074 /nfs/dbraw/zinc/39/50/74/1066395074.db2.gz YCJCWQLOTRRLJF-ZDUSSCGKSA-N -1 0 451.526 2.982 20 5 JFBDRM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cc(C(=O)N(OC)C(C)C)ccc1OC ZINC001294848080 1062547539 /nfs/dbraw/zinc/54/75/39/1062547539.db2.gz NOFYWOHEIYMHTK-UHFFFAOYSA-N -1 0 453.473 2.825 20 5 JFBDRM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N(C)[C@H](C)C[S@@](C)=O)cc2)cc1[N+](=O)[O-] ZINC001295581115 1063623664 /nfs/dbraw/zinc/62/36/64/1063623664.db2.gz VOTJUASQGRRHLD-IZPCHGGPSA-N -1 0 453.542 2.543 20 5 JFBDRM O=C(c1ccccc1[N-]S(=O)(=O)C(F)(F)F)N1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC001289981086 1061703013 /nfs/dbraw/zinc/70/30/13/1061703013.db2.gz TUTZDBNZWLETNC-UHFFFAOYSA-N -1 0 458.418 2.819 20 5 JFBDRM O=C(c1ccccc1[N-]S(=O)(=O)C(F)(F)F)N1CC[C@H](Nc2ccc([N+](=O)[O-])cn2)C1 ZINC001293905731 1066395729 /nfs/dbraw/zinc/39/57/29/1066395729.db2.gz GMNFFJPPWQSQQL-NSHDSACASA-N -1 0 459.406 2.578 20 5 JFBDRM O=C(N[C@@H]1c2ccccc2C[C@@H]1O)c1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001294751753 1062340859 /nfs/dbraw/zinc/34/08/59/1062340859.db2.gz GGONAQNJRDZTLI-LEWJYISDSA-N -1 0 453.476 2.784 20 5 JFBDRM O=C(N[C@@H]1C=C[C@H](CO)C1)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC001295005435 1062792744 /nfs/dbraw/zinc/79/27/44/1062792744.db2.gz UTJDCGXIRBSWCE-SWLSCSKDSA-N -1 0 451.888 2.716 20 5 JFBDRM O=C(NCc1ccccc1CS(=O)(=O)N1CCCC1)c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC001295109338 1062934180 /nfs/dbraw/zinc/93/41/80/1062934180.db2.gz WJKJVVPBBRNPCA-UHFFFAOYSA-N -1 0 453.904 2.809 20 5 JFBDRM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N(C)[C@H](C)C[S@](C)=O)cc2)cc1[N+](=O)[O-] ZINC001295581119 1063623671 /nfs/dbraw/zinc/62/36/71/1063623671.db2.gz VOTJUASQGRRHLD-ONSXPEOJSA-N -1 0 453.542 2.543 20 5 JFBDRM C[C@@H](C[S@](C)=O)NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC001296307150 1064587457 /nfs/dbraw/zinc/58/74/57/1064587457.db2.gz BGYZCUYKOYGZEF-DNMZCBJRSA-N -1 0 459.933 2.546 20 5 JFBDRM CS(=O)(=O)[N-]c1cc2ccccc2cc1C(=O)N1CC[C@H](Nc2ccc([N+](=O)[O-])cn2)C1 ZINC001293905973 1066396139 /nfs/dbraw/zinc/39/61/39/1066396139.db2.gz KEXKQOTZEQIFRS-INIZCTEOSA-N -1 0 455.496 2.841 20 5 JFBDRM O=C(N[C@@H]1c2ccccc2C[C@@H]1O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC001294752491 1062341302 /nfs/dbraw/zinc/34/13/02/1062341302.db2.gz VLSDHQIUUROLRI-LEWJYISDSA-N -1 0 453.476 2.784 20 5 JFBDRM COc1ccc([C@@H]2CCN(c3cc[nH]c(=O)c3[N+](=O)[O-])C[C@@H]2[N-]C(=O)C(F)(F)F)cc1F ZINC001307161093 1066005188 /nfs/dbraw/zinc/00/51/88/1066005188.db2.gz POYMQRYZYKFZPW-AAEUAGOBSA-N -1 0 458.368 2.884 20 5 JFBDRM COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N(Cc3cccc([N+](=O)[O-])c3)C3CC3)cc2)[n-]1 ZINC001294688335 1062248591 /nfs/dbraw/zinc/24/85/91/1062248591.db2.gz WAYUEFNDXWFVBQ-UHFFFAOYSA-N -1 0 450.451 2.594 20 5 JFBDRM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cc(C(=O)N2CC(F)(F)C2)ccc1OC ZINC001296236643 1064482973 /nfs/dbraw/zinc/48/29/73/1064482973.db2.gz IKVWBXJQEODSQE-UHFFFAOYSA-N -1 0 457.411 2.504 20 5 JFBDRM COc1ccc(NC(=O)[C@@H]2CC2[N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Br)cc1 ZINC001290041391 1061757273 /nfs/dbraw/zinc/75/72/73/1061757273.db2.gz YDHYYFOYXKCZPY-ZIAGYGMSSA-N -1 0 470.301 2.862 20 5 JFBDRM Cc1cc([N+](=O)[O-])c(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCc3c[nH]nc3C2)c1 ZINC001295420015 1063431757 /nfs/dbraw/zinc/43/17/57/1063431757.db2.gz VCOODCRDMORONZ-UHFFFAOYSA-N -1 0 455.496 2.934 20 5 JFBDRM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N(C)[C@@H](C)C[S@](C)=O)cc2)cc1[N+](=O)[O-] ZINC001295581117 1063623620 /nfs/dbraw/zinc/62/36/20/1063623620.db2.gz VOTJUASQGRRHLD-MMEWPQADSA-N -1 0 453.542 2.543 20 5 JFBDRM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N(C)[C@@H](C)C[S@@](C)=O)cc2)cc1[N+](=O)[O-] ZINC001295581116 1063623654 /nfs/dbraw/zinc/62/36/54/1063623654.db2.gz VOTJUASQGRRHLD-MLNJSSBLSA-N -1 0 453.542 2.543 20 5 JFBDRM O=C(c1ccc([N+](=O)[O-])s1)N1CCN(C(=O)c2cc(Br)c(F)cc2[O-])CC1 ZINC001290936285 1062811423 /nfs/dbraw/zinc/81/14/23/1062811423.db2.gz KJMBOBIHARLKHL-UHFFFAOYSA-N -1 0 458.265 2.862 20 5 JFBDRM