smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@]12C[C@@H](CC(C)(C)C1)N1c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)[C@@H]12 ZINC000009128933 553213007 /nfs/dbraw/zinc/21/30/07/553213007.db2.gz JWRZZLCHFOAEFJ-SQSVJPPKSA-N -1 1 502.571 4.190 40 5 KIBBMM O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)c([O-])c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000022843975 553759521 /nfs/dbraw/zinc/75/95/21/553759521.db2.gz QVFZZOCLAJGOAZ-UHFFFAOYSA-N -1 1 519.539 4.072 40 5 KIBBMM COc1ccc(-c2cc(=Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(=O)[n-]n2-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000029748827 553850048 /nfs/dbraw/zinc/85/00/48/553850048.db2.gz DVUDCZOCZFKEJQ-IADYIPOJSA-N -1 1 569.534 4.100 40 5 KIBBMM O=[N+]([O-])c1cccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1 ZINC000044900647 554308777 /nfs/dbraw/zinc/30/87/77/554308777.db2.gz WXFNCXARTLVHMZ-UHFFFAOYSA-N -1 1 515.491 4.356 40 5 KIBBMM O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)c([O-])c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000059331452 554388634 /nfs/dbraw/zinc/38/86/34/554388634.db2.gz GFPNKINYUBRUJB-UHFFFAOYSA-N -1 1 519.539 4.072 40 5 KIBBMM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000059858661 554455908 /nfs/dbraw/zinc/45/59/08/554455908.db2.gz IHRPEFSJEKYVCA-UHFFFAOYSA-N -1 1 521.305 4.319 40 5 KIBBMM O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000059886627 554466957 /nfs/dbraw/zinc/46/69/57/554466957.db2.gz NGLSMXDHQPSULB-UHFFFAOYSA-N -1 1 566.617 4.230 40 5 KIBBMM O=C(CN(c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000059887127 554468027 /nfs/dbraw/zinc/46/80/27/554468027.db2.gz PMNHIWLALLIJTN-UHFFFAOYSA-N -1 1 566.617 4.230 40 5 KIBBMM Cc1c(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)c2ccccc2n1CC(=O)Nc1ccc(I)cc1C ZINC000101099721 554586396 /nfs/dbraw/zinc/58/63/96/554586396.db2.gz GUXUPBBGVXBTPT-CSKARUKUSA-N -1 1 585.358 4.369 40 5 KIBBMM Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3[O-])nc2c1 ZINC000105306440 571394147 /nfs/dbraw/zinc/39/41/47/571394147.db2.gz WWXYGHDBANGGAW-UHFFFAOYSA-N -1 1 533.566 4.380 40 5 KIBBMM Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3[O-])oc2c1 ZINC000105310384 571396071 /nfs/dbraw/zinc/39/60/71/571396071.db2.gz HPKLTFGCAXIFMX-UHFFFAOYSA-N -1 1 533.566 4.380 40 5 KIBBMM COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1)S(C)(=O)=O ZINC000108932509 571427714 /nfs/dbraw/zinc/42/77/14/571427714.db2.gz RILUZCUWXGRLHF-UHFFFAOYSA-N -1 1 603.462 4.116 40 5 KIBBMM Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)cc3[O-])oc2c1 ZINC000112231112 571434254 /nfs/dbraw/zinc/43/42/54/571434254.db2.gz WYLIRATXAVSZDB-UHFFFAOYSA-N -1 1 533.566 4.380 40 5 KIBBMM Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)cc3[O-])nc2c1 ZINC000112231238 571434272 /nfs/dbraw/zinc/43/42/72/571434272.db2.gz AMGAQJSZFYUIRQ-UHFFFAOYSA-N -1 1 533.566 4.380 40 5 KIBBMM O=[N+]([O-])c1cccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)c1 ZINC000139692110 571453503 /nfs/dbraw/zinc/45/35/03/571453503.db2.gz UIOKYRBHPGMVPJ-UHFFFAOYSA-N -1 1 526.390 4.100 40 5 KIBBMM COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 ZINC000197828532 571565430 /nfs/dbraw/zinc/56/54/30/571565430.db2.gz SISQZOLNWGTTKX-UHFFFAOYSA-N -1 1 626.669 4.247 40 5 KIBBMM COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc([N+](=O)[O-])c2)cc1[N-]S(C)(=O)=O ZINC000225487991 571858955 /nfs/dbraw/zinc/85/89/55/571858955.db2.gz PWMXYSQVWBEGFJ-DQEYMECFSA-N -1 1 564.649 4.338 40 5 KIBBMM COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc([N+](=O)[O-])c2)cc1[N-]S(C)(=O)=O ZINC000225488021 571858885 /nfs/dbraw/zinc/85/88/85/571858885.db2.gz PWMXYSQVWBEGFJ-RPBOFIJWSA-N -1 1 564.649 4.338 40 5 KIBBMM COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc([N+](=O)[O-])c2)cc1[N-]S(C)(=O)=O ZINC000225488053 571858961 /nfs/dbraw/zinc/85/89/61/571858961.db2.gz PWMXYSQVWBEGFJ-LOSJGSFVSA-N -1 1 564.649 4.338 40 5 KIBBMM COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc([N+](=O)[O-])c2)cc1[N-]S(C)(=O)=O ZINC000225488087 571858950 /nfs/dbraw/zinc/85/89/50/571858950.db2.gz PWMXYSQVWBEGFJ-JWQCQUIFSA-N -1 1 564.649 4.338 40 5 KIBBMM COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc([N+](=O)[O-])cc2)cc1[N-]S(C)(=O)=O ZINC000225488131 571858985 /nfs/dbraw/zinc/85/89/85/571858985.db2.gz JXILVRVZBLYJPM-DQEYMECFSA-N -1 1 564.649 4.338 40 5 KIBBMM COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc([N+](=O)[O-])cc2)cc1[N-]S(C)(=O)=O ZINC000225488171 571858908 /nfs/dbraw/zinc/85/89/08/571858908.db2.gz JXILVRVZBLYJPM-RPBOFIJWSA-N -1 1 564.649 4.338 40 5 KIBBMM COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc([N+](=O)[O-])cc2)cc1[N-]S(C)(=O)=O ZINC000225488205 571858969 /nfs/dbraw/zinc/85/89/69/571858969.db2.gz JXILVRVZBLYJPM-LOSJGSFVSA-N -1 1 564.649 4.338 40 5 KIBBMM COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc([N+](=O)[O-])cc2)cc1[N-]S(C)(=O)=O ZINC000225488243 571859004 /nfs/dbraw/zinc/85/90/04/571859004.db2.gz JXILVRVZBLYJPM-JWQCQUIFSA-N -1 1 564.649 4.338 40 5 KIBBMM O=C([N-]c1nnc(CCSCCc2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])s2)s1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000253565316 572300289 /nfs/dbraw/zinc/30/02/89/572300289.db2.gz HPCPJSXAYFRKTK-UHFFFAOYSA-N -1 1 676.631 4.045 40 5 KIBBMM COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)cc1)S(C)(=O)=O ZINC000408546175 572222071 /nfs/dbraw/zinc/22/20/71/572222071.db2.gz RFJGVHIVGWRALO-UHFFFAOYSA-N -1 1 637.014 4.481 40 5 KIBBMM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1ccccc1C(=O)c1ccccc1 ZINC000408602551 572273287 /nfs/dbraw/zinc/27/32/87/572273287.db2.gz CMUGDKCYPXTRRG-WYMLVPIESA-N -1 1 542.504 4.224 40 5 KIBBMM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1cc(Cl)ccc1OC ZINC000408603237 572273576 /nfs/dbraw/zinc/27/35/76/572273576.db2.gz FGRVUNFVGDKUTF-WEVVVXLNSA-N -1 1 516.894 4.045 40 5 KIBBMM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1c(C)cc(I)cc1C ZINC000408603377 572273629 /nfs/dbraw/zinc/27/36/29/572273629.db2.gz GFJXLDOLJXPXML-FNORWQNLSA-N -1 1 592.346 4.214 40 5 KIBBMM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1ccccc1Br ZINC000408603384 572273565 /nfs/dbraw/zinc/27/35/65/572273565.db2.gz GHHBMBAKYVXQNI-CSKARUKUSA-N -1 1 531.319 4.145 40 5 KIBBMM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000408605256 572274329 /nfs/dbraw/zinc/27/43/29/572274329.db2.gz LISNVVHHUDDGIX-ONNFQVAWSA-N -1 1 536.419 4.281 40 5 KIBBMM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1ccc(Cl)c(C)c1 ZINC000408607728 572275317 /nfs/dbraw/zinc/27/53/17/572275317.db2.gz UOKYFWDDIYXNNT-WEVVVXLNSA-N -1 1 500.895 4.344 40 5 KIBBMM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1ccc(Cl)cc1Cl ZINC000408608475 572275501 /nfs/dbraw/zinc/27/55/01/572275501.db2.gz WOEJAWUMSNFQIF-XVNBXDOJSA-N -1 1 507.286 4.299 40 5 KIBBMM COc1ccc(Cl)cc1-c1nnc(S/C(=C/c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)C(=O)[O-])o1 ZINC000408632142 572288472 /nfs/dbraw/zinc/28/84/72/572288472.db2.gz HPTWFLGKQQZVHW-UDWIEESQSA-N -1 1 531.978 4.276 40 5 KIBBMM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)C(=O)[O-])n[nH]1 ZINC000408632177 572288491 /nfs/dbraw/zinc/28/84/91/572288491.db2.gz OKQWOOWIFPPXAI-UDWIEESQSA-N -1 1 530.994 4.012 40 5 KIBBMM COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)C(=O)[O-])n1 ZINC000408633279 572289928 /nfs/dbraw/zinc/28/99/28/572289928.db2.gz XLOLOEMKTPHSOL-ODLFYWEKSA-N -1 1 517.951 4.096 40 5 KIBBMM CCn1c(S/C(=C/c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634276 572291249 /nfs/dbraw/zinc/29/12/49/572291249.db2.gz SZZQHVPTPHGXGT-RCCKNPSSSA-N -1 1 529.022 4.496 40 5 KIBBMM CN1CCN(c2ccc([N+](=O)[O-])cc2/C=C(/Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])CC1 ZINC000408635178 572292343 /nfs/dbraw/zinc/29/23/43/572292343.db2.gz XQKISYHRMKUVFA-CPNJWEJPSA-N -1 1 501.952 4.268 40 5 KIBBMM CN1CCN(c2ccc([N+](=O)[O-])cc2C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])CC1 ZINC000408635186 572292311 /nfs/dbraw/zinc/29/23/11/572292311.db2.gz XUASDYXDURVLEI-CPNJWEJPSA-N -1 1 500.968 4.003 40 5 KIBBMM