smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000044901803 525024422 /nfs/dbraw/zinc/02/44/22/525024422.db2.gz XHRDUSWDVRFGMS-UHFFFAOYSA-N 0 2 455.514 2.497 40 5 JEBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1 ZINC000036047566 569755663 /nfs/dbraw/zinc/75/56/63/569755663.db2.gz HBZKSFLMPWSZQV-JKALPCAWSA-N 0 2 465.487 2.412 40 5 JEBBLN O=C(Oc1cccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000105720030 569853404 /nfs/dbraw/zinc/85/34/04/569853404.db2.gz DCXSJKCRIYUPPN-SNAWJCMRSA-N 0 2 469.322 2.177 40 5 JEBBLN CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000408670166 570006945 /nfs/dbraw/zinc/00/69/45/570006945.db2.gz WTZMHMRSXIOBFB-QGZVFWFLSA-N 0 2 482.493 2.395 40 5 JEBBLN CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C\c3cc([N+](=O)[O-])ccc3O)sc2=N1 ZINC000409044522 570108249 /nfs/dbraw/zinc/10/82/49/570108249.db2.gz GULTWNYPRNDANS-YWFITGJYSA-N 0 2 465.487 2.412 40 5 JEBBLN O=C(Oc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000109059449 569860514 /nfs/dbraw/zinc/86/05/14/569860514.db2.gz VFTBHTOYWSIUOT-ZZXKWVIFSA-N 0 2 469.322 2.177 40 5 JEBBLN Cc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)n1C ZINC000409160082 570151705 /nfs/dbraw/zinc/15/17/05/570151705.db2.gz SLMKOKFPBWWWRY-UHFFFAOYSA-N 0 2 456.484 2.398 40 5 JEBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccccc1 ZINC000002697399 554292902 /nfs/dbraw/zinc/29/29/02/554292902.db2.gz UHQWTQXDPCQBGP-SQWSFHKJSA-N 0 2 465.487 2.412 40 5 JEBBLN O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)Nc1cccc2ccccc21 ZINC000408664724 570003402 /nfs/dbraw/zinc/00/34/02/570003402.db2.gz QWFPSEFNAKAEHT-MRXNPFEDSA-N 0 2 476.445 2.423 40 5 JEBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1 ZINC000036047565 569755739 /nfs/dbraw/zinc/75/57/39/569755739.db2.gz HBZKSFLMPWSZQV-SQWSFHKJSA-N 0 2 465.487 2.412 40 5 JEBBLN Cc1ccccc1C(=O)NCc1nn(CC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)c(=S)n1C ZINC000409164784 570153006 /nfs/dbraw/zinc/15/30/06/570153006.db2.gz NVWBASAFCHYSOL-UHFFFAOYSA-N 0 2 456.484 2.442 40 5 JEBBLN Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1Cl ZINC000408652675 569995067 /nfs/dbraw/zinc/99/50/67/569995067.db2.gz GNXIDPVHYQBCMR-CYBMUJFWSA-N 0 2 474.857 2.232 40 5 JEBBLN CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C/c3ccc(O)c([N+](=O)[O-])c3)sc2=N1 ZINC000409039479 570107199 /nfs/dbraw/zinc/10/71/99/570107199.db2.gz WRHDFJNLLXNRNP-JKALPCAWSA-N 0 2 465.487 2.412 40 5 JEBBLN O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)Nc1ccccc1C(F)(F)F ZINC000408654414 569996193 /nfs/dbraw/zinc/99/61/93/569996193.db2.gz GOUQYJATCGKYTG-GFCCVEGCSA-N 0 2 494.382 2.289 40 5 JEBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000036047564 569755654 /nfs/dbraw/zinc/75/56/54/569755654.db2.gz PYAKHLHQUKLGAW-JAORQVBISA-N 0 2 495.513 2.421 40 5 JEBBLN COCc1nnc(-n2ccc3nc4ccn(CCc5ccc(OC)c(OC)c5)c(=O)c4cc3c2=O)[nH]1 ZINC000040399013 569826125 /nfs/dbraw/zinc/82/61/25/569826125.db2.gz GYPRQCSDFTZBBS-UHFFFAOYSA-N 0 2 488.504 2.225 40 5 JEBBLN COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)Cc1cccc([N+](=O)[O-])c1 ZINC000216187720 569877876 /nfs/dbraw/zinc/87/78/76/569877876.db2.gz BGFRUISILAQLLC-UHFFFAOYSA-N 0 2 455.514 2.330 40 5 JEBBLN COc1cc(NS(=O)(=O)c2ccc(Nc3c([N+](=O)[O-])cncc3[N+](=O)[O-])cc2)nc(OC)n1 ZINC000006088735 554503891 /nfs/dbraw/zinc/50/38/91/554503891.db2.gz RYLGBXGTZFMPIT-UHFFFAOYSA-N 0 2 477.415 2.250 40 5 JEBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OS(=O)(=O)c1ccc(F)cc1 ZINC000033387094 569625501 /nfs/dbraw/zinc/62/55/01/569625501.db2.gz MLWUXFOZIINBMD-KRXBUXKQSA-N 0 2 463.399 2.470 40 5 JEBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000107640835 569856777 /nfs/dbraw/zinc/85/67/77/569856777.db2.gz RYFYNRIISRFGLE-KRXBUXKQSA-N 0 2 454.351 2.278 40 5 JEBBLN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])c(O)cc3O)c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000408832320 570052801 /nfs/dbraw/zinc/05/28/01/570052801.db2.gz RWJFMQPGBQSKKM-KEBMYNNESA-N 0 2 495.513 2.426 40 5 JEBBLN CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C/c3ccc(O)c([N+](=O)[O-])c3)sc2=N1 ZINC000409039484 570107236 /nfs/dbraw/zinc/10/72/36/570107236.db2.gz WRHDFJNLLXNRNP-SQWSFHKJSA-N 0 2 465.487 2.412 40 5 JEBBLN O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(Br)cc1 ZINC000408638537 569987899 /nfs/dbraw/zinc/98/78/99/569987899.db2.gz RNZHRTOWSXIDEB-CYBMUJFWSA-N 0 2 490.266 2.277 40 5 JEBBLN O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)Nc1cccc(C(F)(F)F)c1 ZINC000408662039 570001458 /nfs/dbraw/zinc/00/14/58/570001458.db2.gz PDTROZQJYYBPHO-LBPRGKRZSA-N 0 2 494.382 2.289 40 5 JEBBLN CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C\c3cc([N+](=O)[O-])ccc3O)sc2=N1 ZINC000409044520 570108270 /nfs/dbraw/zinc/10/82/70/570108270.db2.gz GULTWNYPRNDANS-VOMPUTFMSA-N 0 2 465.487 2.412 40 5 JEBBLN O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(Br)cc1 ZINC000408638538 569987951 /nfs/dbraw/zinc/98/79/51/569987951.db2.gz RNZHRTOWSXIDEB-ZDUSSCGKSA-N 0 2 490.266 2.277 40 5 JEBBLN COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000020486145 525026039 /nfs/dbraw/zinc/02/60/39/525026039.db2.gz OOUFOVWUJHDPSC-UHFFFAOYSA-N 0 2 455.514 2.497 40 5 JEBBLN CCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000408670162 570006922 /nfs/dbraw/zinc/00/69/22/570006922.db2.gz WTZMHMRSXIOBFB-KRWDZBQOSA-N 0 2 482.493 2.395 40 5 JEBBLN CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C/c3cc([N+](=O)[O-])c(O)cc3O)sc2=N1 ZINC000409034254 570106245 /nfs/dbraw/zinc/10/62/45/570106245.db2.gz MZLHNULJOWKNIK-JZVSFUAJSA-N 0 2 481.486 2.118 40 5 JEBBLN COC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccccc1 ZINC000002697334 554292849 /nfs/dbraw/zinc/29/28/49/554292849.db2.gz UOORXCGPQRPNKZ-DPWKNNTCSA-N 0 2 451.460 2.022 40 5 JEBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccccc1 ZINC000002697405 554292879 /nfs/dbraw/zinc/29/28/79/554292879.db2.gz UHQWTQXDPCQBGP-JKALPCAWSA-N 0 2 465.487 2.412 40 5 JEBBLN Cc1c(Cl)cccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000138729215 569866282 /nfs/dbraw/zinc/86/62/82/569866282.db2.gz YCIVPSLPHOPOTP-CYBMUJFWSA-N 0 2 474.857 2.232 40 5 JEBBLN Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1Cl ZINC000408652676 569995065 /nfs/dbraw/zinc/99/50/65/569995065.db2.gz GNXIDPVHYQBCMR-ZDUSSCGKSA-N 0 2 474.857 2.232 40 5 JEBBLN O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)Nc1cccc(C(F)(F)F)c1 ZINC000408662035 570001438 /nfs/dbraw/zinc/00/14/38/570001438.db2.gz PDTROZQJYYBPHO-GFCCVEGCSA-N 0 2 494.382 2.289 40 5 JEBBLN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])c(O)cc3O)c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000408832310 570052822 /nfs/dbraw/zinc/05/28/22/570052822.db2.gz RWJFMQPGBQSKKM-IDQDRXHYSA-N 0 2 495.513 2.426 40 5 JEBBLN COC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccccc1 ZINC000002697337 554292860 /nfs/dbraw/zinc/29/28/60/554292860.db2.gz UOORXCGPQRPNKZ-XGHXRCDJSA-N 0 2 451.460 2.022 40 5 JEBBLN Cc1c(Cl)cccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000138729330 569866300 /nfs/dbraw/zinc/86/63/00/569866300.db2.gz YCIVPSLPHOPOTP-ZDUSSCGKSA-N 0 2 474.857 2.232 40 5 JEBBLN O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)Nc1ccccc1C(F)(F)F ZINC000408654416 569996191 /nfs/dbraw/zinc/99/61/91/569996191.db2.gz GOUQYJATCGKYTG-LBPRGKRZSA-N 0 2 494.382 2.289 40 5 JEBBLN CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C/c3cc([N+](=O)[O-])c(O)cc3O)sc2=N1 ZINC000409034249 570106230 /nfs/dbraw/zinc/10/62/30/570106230.db2.gz MZLHNULJOWKNIK-JYWRCUDFSA-N 0 2 481.486 2.118 40 5 JEBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Br)cc(I)c2O)[nH]1 ZINC000108170762 569858925 /nfs/dbraw/zinc/85/89/25/569858925.db2.gz IQWWALKXNMBAMU-OWOJBTEDSA-N 0 2 480.012 2.215 40 5 JEBBLN Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000138931208 569866694 /nfs/dbraw/zinc/86/66/94/569866694.db2.gz CUCRLMGYWOIEQM-ZDUSSCGKSA-N 0 2 474.857 2.232 40 5 JEBBLN Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000138931118 569866729 /nfs/dbraw/zinc/86/67/29/569866729.db2.gz CUCRLMGYWOIEQM-CYBMUJFWSA-N 0 2 474.857 2.232 40 5 JEBBLN O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)Nc1cccc2ccccc21 ZINC000408664714 570003425 /nfs/dbraw/zinc/00/34/25/570003425.db2.gz QWFPSEFNAKAEHT-INIZCTEOSA-N 0 2 476.445 2.423 40 5 JEBBLN COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1 ZINC000034924590 569672989 /nfs/dbraw/zinc/67/29/89/569672989.db2.gz CXVAQYBHRXVAQA-SFHVURJKSA-N 0 2 452.427 2.490 40 5 JEBBLN Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(O)c([N+](=O)[O-])c3)n2C)c1 ZINC000409169825 570154506 /nfs/dbraw/zinc/15/45/06/570154506.db2.gz RYQGYKDOVDJJSU-UHFFFAOYSA-N 0 2 456.484 2.398 40 5 JEBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000036047563 569755661 /nfs/dbraw/zinc/75/56/61/569755661.db2.gz PYAKHLHQUKLGAW-JCAJYURWSA-N 0 2 495.513 2.421 40 5 JEBBLN