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@@H](O)C[NH+]1CCC(C[N@H+](C)CCn2cc([N+](=O)[O-])ccc2=O)CC1 ZINC000179210766 209073285 /nfs/dbraw/zinc/07/32/85/209073285.db2.gz CELSFRSJNOJMHU-CQSZACIVSA-N 2 0 352.435 0.781 10 5 FCBERP Cc1ccc(NCCC[NH2+]C[C@H](O)CN2CC[NH+](C)CC2)c([N+](=O)[O-])c1 ZINC000569232068 491644682 /nfs/dbraw/zinc/64/46/82/491644682.db2.gz HWWXEDILKJFYET-INIZCTEOSA-N 2 0 365.478 0.903 10 5 FCBERP CCc1n[nH]c(C(=O)N2C[C@@H](C[NH+](C)C)[C@H](C[NH+](C)C)C2)c1[N+](=O)[O-] ZINC000870022322 672462178 /nfs/dbraw/zinc/46/21/78/672462178.db2.gz SFGGQRLIXXXWTO-VXGBXAGGSA-N 2 0 352.439 0.692 10 5 FCBERP O=C1O[C@H]2C[NH2+]C[C@H]2N1[C@H]1CC[N@@H+](CCOc2ccc([N+](=O)[O-])cc2)C1 ZINC000866710213 1210004124 /nfs/dbraw/zinc/00/41/24/1210004124.db2.gz PDRIOKUFWLEWAR-IMJJTQAJSA-N 2 0 362.386 0.841 10 5 FCBERP C[NH+](C)C[C@@H]1CN(C(=O)[C@@H](O)c2cccc([N+](=O)[O-])c2)C[C@H]1C[NH+](C)C ZINC000870018027 1210099763 /nfs/dbraw/zinc/09/97/63/1210099763.db2.gz TZQVJCYEAHUVHP-INMHGKMJSA-N 2 0 364.446 0.826 10 5 FCBERP CC[N@@H+]1CCC[C@@H]1CN(CC[NH+](C)C)C(=O)c1nn(C)cc1[N+](=O)[O-] ZINC001143140350 849476953 /nfs/dbraw/zinc/47/69/53/849476953.db2.gz NTCIFTCIJYBVTH-CYBMUJFWSA-N 2 0 352.439 0.816 10 5 FCBERP C[NH+](C)CCN(CC[NH+](C)C)S(=O)(=O)Cc1cccc([N+](=O)[O-])c1 ZINC000153201265 488728673 /nfs/dbraw/zinc/72/86/73/488728673.db2.gz MMPIKQZLAMIZHQ-UHFFFAOYSA-N 2 0 358.464 0.850 10 5 FCBERP CNc1nccc(C(=O)N2C[C@@H](C[NH+](C)C)[C@H](C[NH+](C)C)C2)c1[N+](=O)[O-] ZINC000870017457 1210099701 /nfs/dbraw/zinc/09/97/01/1210099701.db2.gz AAQDAXXOIUBCRJ-CHWSQXEVSA-N 2 0 364.450 0.843 10 5 FCBERP C[NH+](C)C[C@@H]1CN(C(=O)C(C)(C)n2cc([N+](=O)[O-])cn2)C[C@H]1C[NH+](C)C ZINC000870021478 1210100226 /nfs/dbraw/zinc/10/02/26/1210100226.db2.gz GDOOJCXIUXWELD-ZIAGYGMSSA-N 2 0 366.466 0.724 10 5 FCBERP CC[N@@H+]1CCC[C@@H]1CN(CC[NH+](C)C)C(=O)Cn1c(C)ncc1[N+](=O)[O-] ZINC000931397826 1211753864 /nfs/dbraw/zinc/75/38/64/1211753864.db2.gz TURFDQAESOXLKP-OAHLLOKOSA-N 2 0 366.466 0.974 10 5 FCBERP C[NH+]1CCN(C[C@H](O)C[NH2+]CCc2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000571993790 491341761 /nfs/dbraw/zinc/34/17/61/491341761.db2.gz MESCSKQTULLTTG-OAHLLOKOSA-N 2 0 356.854 0.989 10 5 FCBERP Cc1nc(N(C)CC2C[NH+](C)C2)nc(N(C)CC2C[NH+](C)C2)c1[N+](=O)[O-] ZINC000596453718 491986298 /nfs/dbraw/zinc/98/62/98/491986298.db2.gz MIBNKESBSYSYNQ-UHFFFAOYSA-N 2 0 363.466 0.689 10 5 FCBERP COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC[NH+](C)C)CC[NH+](C)C ZINC000609157909 492199125 /nfs/dbraw/zinc/19/91/25/492199125.db2.gz HXKBRGNQLHJKKW-UHFFFAOYSA-N 2 0 374.463 0.717 10 5 FCBERP C[NH+](C)C[C@@H]1CN(c2cc(N)c([N+](=O)[O-])c(CO)c2)C[C@H]1C[NH+](C)C ZINC000866011296 672260007 /nfs/dbraw/zinc/26/00/07/672260007.db2.gz CDPQTECAGZWKIE-ZIAGYGMSSA-N 2 0 351.451 0.845 10 5 FCBERP Cc1ccc(NCCC[NH2+]C[C@@H](O)CN2CC[NH+](C)CC2)c([N+](=O)[O-])c1 ZINC000569232069 491644244 /nfs/dbraw/zinc/64/42/44/491644244.db2.gz HWWXEDILKJFYET-MRXNPFEDSA-N 2 0 365.478 0.903 10 5 FCBERP C[NH+](C)C[C@@H]1CN(S(=O)(=O)c2cccnc2[N+](=O)[O-])C[C@H]1C[NH+](C)C ZINC000867588624 672342816 /nfs/dbraw/zinc/34/28/16/672342816.db2.gz GFRNIXXVNGJQLN-CHWSQXEVSA-N 2 0 371.463 0.350 10 5 FCBERP CC[N@@H+]1CCC[C@H]1CN(CC[NH+](C)C)C(=O)Cn1cnc([N+](=O)[O-])n1 ZINC000101518446 488494820 /nfs/dbraw/zinc/49/48/20/488494820.db2.gz ZQBBZBPDKOQLNR-ZDUSSCGKSA-N 2 0 353.427 0.061 10 5 FCBERP COC(=O)c1ccc([N+](=O)[O-])c(N2C[C@@H](C[NH+](C)C)[C@H](C[NH+](C)C)C2)n1 ZINC000866011934 1209989466 /nfs/dbraw/zinc/98/94/66/1209989466.db2.gz MVBZHOWTIUBUHY-CHWSQXEVSA-N 2 0 365.434 0.952 10 5 FCBERP C[NH+](C)C[C@@H]1CN(C(=O)CCn2cc([N+](=O)[O-])cn2)C[C@H]1C[NH+](C)C ZINC000870022941 672462186 /nfs/dbraw/zinc/46/21/86/672462186.db2.gz FSWHLGVZYNIZEJ-ZIAGYGMSSA-N 2 0 352.439 0.379 10 5 FCBERP O=C1O[C@H]2C[NH2+]C[C@H]2N1[C@@H]1CC[N@@H+](CCOc2ccc([N+](=O)[O-])cc2)C1 ZINC000866710212 1210003882 /nfs/dbraw/zinc/00/38/82/1210003882.db2.gz PDRIOKUFWLEWAR-BMFZPTHFSA-N 2 0 362.386 0.841 10 5 FCBERP C[NH+]1CCN(C[C@H](O)C[NH2+]CCc2c[nH]c3ccc([N+](=O)[O-])cc23)CC1 ZINC000516175469 490854498 /nfs/dbraw/zinc/85/44/98/490854498.db2.gz AUVYQRKWCOJRIL-MRXNPFEDSA-N 2 0 361.446 0.817 10 5 FCBERP COC(=O)c1ccnc(N2C[C@@H](C[NH+](C)C)[C@H](C[NH+](C)C)C2)c1[N+](=O)[O-] ZINC000866010854 1209989256 /nfs/dbraw/zinc/98/92/56/1209989256.db2.gz PYHPBLZKWNJOBY-CHWSQXEVSA-N 2 0 365.434 0.952 10 5 FCBERP C[C@H](O)C[NH+]1CCC(C[N@H+](C)CCn2cc([N+](=O)[O-])ccc2=O)CC1 ZINC000179210752 209074175 /nfs/dbraw/zinc/07/41/75/209074175.db2.gz CELSFRSJNOJMHU-AWEZNQCLSA-N 2 0 352.435 0.781 10 5 FCBERP C[NH+](C)C[C@@H]1CN(S(=O)(=O)c2ncccc2[N+](=O)[O-])C[C@H]1C[NH+](C)C ZINC000867590724 672343673 /nfs/dbraw/zinc/34/36/73/672343673.db2.gz SSQQUJNYQSYTCH-CHWSQXEVSA-N 2 0 371.463 0.350 10 5 FCBERP O=C1O[C@H]2C[NH2+]C[C@H]2N1[C@@H]1CC[N@@H+](CCOc2cccc([N+](=O)[O-])c2)C1 ZINC000866708797 1210002770 /nfs/dbraw/zinc/00/27/70/1210002770.db2.gz GXTSPYLZDJTDRP-BMFZPTHFSA-N 2 0 362.386 0.841 10 5 FCBERP C[NH+]1CCN(C[C@@H](O)C[NH2+]CCc2c[nH]c3ccc([N+](=O)[O-])cc23)CC1 ZINC000516175468 490854525 /nfs/dbraw/zinc/85/45/25/490854525.db2.gz AUVYQRKWCOJRIL-INIZCTEOSA-N 2 0 361.446 0.817 10 5 FCBERP CCn1cc([N+](=O)[O-])c(C(=O)N2C[C@@H](C[NH+](C)C)[C@H](C[NH+](C)C)C2)n1 ZINC000870019559 672461772 /nfs/dbraw/zinc/46/17/72/672461772.db2.gz IPZAWINUCVUNOD-CHWSQXEVSA-N 2 0 352.439 0.623 10 5 FCBERP O=C1O[C@H]2C[NH2+]C[C@H]2N1C1CC[NH+](CCn2ccc([N+](=O)[O-])n2)CC1 ZINC000863550049 672136488 /nfs/dbraw/zinc/13/64/88/672136488.db2.gz MWODTQBGFCAGHB-OLZOCXBDSA-N 2 0 350.379 0.048 10 5 FCBERP C[NH+](C)C[C@@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1C[NH+](C)C ZINC000867590246 672343438 /nfs/dbraw/zinc/34/34/38/672343438.db2.gz XWQQLHWAANLIGD-ZIAGYGMSSA-N 2 0 370.475 0.955 10 5 FCBERP O=[N+]([O-])c1cnn(C[C@@H](O)CN2C[C@H]3CC[C@@H](C2)[N@H+]3C2CC[NH2+]CC2)c1 ZINC000923431337 1245719437 /nfs/dbraw/zinc/71/94/37/1245719437.db2.gz OWDJGEIGUVBGRS-UXLLHSPISA-N 2 0 364.450 0.053 10 5 FCBERP Cc1nn(C)c(C(=O)N2C[C@@H](C[NH+](C)C)[C@H](C[NH+](C)C)C2)c1[N+](=O)[O-] ZINC001348742288 872781886 /nfs/dbraw/zinc/78/18/86/872781886.db2.gz TXKNGEUBCUNWOS-CHWSQXEVSA-N 2 0 352.439 0.448 10 5 FCBERP O=C(NC[C@H]1C[N@@H+]2CCN1CCC2)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1 ZINC000619873564 492280643 /nfs/dbraw/zinc/28/06/43/492280643.db2.gz NPQTUONSQHIBFF-HNNXBMFYSA-N 2 0 370.413 0.900 10 5 FCBERP C[NH+](C)C[C@@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@H]1C[NH+](C)C ZINC000867589837 672343400 /nfs/dbraw/zinc/34/34/00/672343400.db2.gz LLXMAZNCTKRLPO-ZIAGYGMSSA-N 2 0 370.475 0.955 10 5 FCBERP O=[N+]([O-])c1cnn(C[C@H](O)C[NH+]2CCC(O)(C[NH+]3CCCCC3)CC2)c1 ZINC001660591619 1291665899 /nfs/dbraw/zinc/66/58/99/1291665899.db2.gz FTZLCTCBBVICEF-MRXNPFEDSA-N 2 0 367.450 0.465 10 5 FCBERP O=C1O[C@H]2C[NH2+]C[C@H]2N1C1CC[NH+](CCn2cc([N+](=O)[O-])cn2)CC1 ZINC000863549715 672135943 /nfs/dbraw/zinc/13/59/43/672135943.db2.gz PRQVTAGEBBJCOR-KGLIPLIRSA-N 2 0 350.379 0.048 10 5 FCBERP O=C1O[C@H]2C[NH2+]C[C@H]2N1[C@H]1CC[N@@H+](CCOc2cccc([N+](=O)[O-])c2)C1 ZINC000866708798 1210003416 /nfs/dbraw/zinc/00/34/16/1210003416.db2.gz GXTSPYLZDJTDRP-IMJJTQAJSA-N 2 0 362.386 0.841 10 5 FCBERP C[NH+](C)C[C@@H]1CN(C(=O)[C@H](O)c2cccc([N+](=O)[O-])c2)C[C@H]1C[NH+](C)C ZINC000870018026 1210099567 /nfs/dbraw/zinc/09/95/67/1210099567.db2.gz TZQVJCYEAHUVHP-BFYDXBDKSA-N 2 0 364.446 0.826 10 5 FCBERP C[NH+](C)CCCN(CCC[NH+](C)C)C(=O)c1cnc(N)c([N+](=O)[O-])c1 ZINC001627116623 1290438552 /nfs/dbraw/zinc/43/85/52/1290438552.db2.gz NAXJYJWZVSSANG-UHFFFAOYSA-N 2 0 352.439 0.918 10 5 FCBERP O=C(NC[C@@H]1C[N@@H+]2CCN1CCC2)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1 ZINC000619873565 492280564 /nfs/dbraw/zinc/28/05/64/492280564.db2.gz NPQTUONSQHIBFF-OAHLLOKOSA-N 2 0 370.413 0.900 10 5 FCBERP C[NH+](C)C[C@@H]1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C[C@H]1C[NH+](C)C ZINC000867590964 672343647 /nfs/dbraw/zinc/34/36/47/672343647.db2.gz VBLAEBFQVRQPIW-ZIAGYGMSSA-N 2 0 370.475 0.955 10 5 FCBERP C[NH+](C)C[C@@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cn2)C[C@H]1C[NH+](C)C ZINC000867590708 672343638 /nfs/dbraw/zinc/34/36/38/672343638.db2.gz SDOCIYVZZMILES-CHWSQXEVSA-N 2 0 371.463 0.350 10 5 FCBERP Cc1nc(NCC[NH+]2CCCC2)nc(NCC[NH+]2CCCC2)c1[N+](=O)[O-] ZINC000540284638 490813897 /nfs/dbraw/zinc/81/38/97/490813897.db2.gz IPMGWGRJYUJCGR-UHFFFAOYSA-N 2 0 363.466 0.552 10 5 FCBERP O=[N+]([O-])c1cnn(C[C@H](O)CN2C[C@H]3CC[C@@H](C2)[N@H+]3C2CC[NH2+]CC2)c1 ZINC000923431336 1245718854 /nfs/dbraw/zinc/71/88/54/1245718854.db2.gz OWDJGEIGUVBGRS-HLLBOEOZSA-N 2 0 364.450 0.053 10 5 FCBERP C[NH+](C)CCN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc([N+](=O)[O-])cn1 ZINC000593582317 546978897 /nfs/dbraw/zinc/97/88/97/546978897.db2.gz CFVRKDLNMUIWLL-UHFFFAOYSA-N 2 0 371.463 0.636 10 5 FCBERP COC(=O)c1cnc(N2C[C@@H](C[NH+](C)C)[C@H](C[NH+](C)C)C2)c([N+](=O)[O-])c1 ZINC000866011212 1209989406 /nfs/dbraw/zinc/98/94/06/1209989406.db2.gz ALNQEDBCSNBCMH-ZIAGYGMSSA-N 2 0 365.434 0.952 10 5 FCBERP C[N@H+](CCC(=O)Nc1cc([N+](=O)[O-])ccc1F)CC(=O)N1CC[NH2+]CC1 ZINC000843346770 1222871189 /nfs/dbraw/zinc/87/11/89/1222871189.db2.gz ODDWHMFCQQHPSA-UHFFFAOYSA-N 2 0 367.381 0.426 10 5 FCBERP CC[N@@H+]1CCC[C@H]1CN(CC[NH+](C)C)C(=O)c1nn(C)cc1[N+](=O)[O-] ZINC001143140351 849477121 /nfs/dbraw/zinc/47/71/21/849477121.db2.gz NTCIFTCIJYBVTH-ZDUSSCGKSA-N 2 0 352.439 0.816 10 5 FCBERP C[NH+](C)CCN(C1CC[NH+](C)CC1)S(=O)(=O)c1ncccc1[N+](=O)[O-] ZINC000594766311 547006665 /nfs/dbraw/zinc/00/66/65/547006665.db2.gz HSYGKYNKOMMMNK-UHFFFAOYSA-N 2 0 371.463 0.636 10 5 FCBERP Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1c[nH+]ccc1N1CCN(C)CC1 ZINC001527872141 1266931490 /nfs/dbraw/zinc/93/14/90/1266931490.db2.gz NBQLGNVVUXLKDS-UHFFFAOYSA-N 2 0 359.390 0.885 10 5 FCBERP Cn1cc([N+](=O)[O-])c(C(=O)NCCC[NH+]2CCN(c3cc[nH+]cc3)CC2)n1 ZINC000271379587 211391118 /nfs/dbraw/zinc/39/11/18/211391118.db2.gz JKRIBWHSPDZJFZ-UHFFFAOYSA-N 2 0 373.417 0.665 10 5 FCBERP Cc1nc([N+](=O)[O-])cn1CC(=O)N1C[C@@H](C[NH+](C)C)[C@H](C[NH+](C)C)C1 ZINC000870023099 672462176 /nfs/dbraw/zinc/46/21/76/672462176.db2.gz LFVOZSNTZVGTHO-ZIAGYGMSSA-N 2 0 352.439 0.298 10 5 FCBERP C[NH+](C)C[C@@H]1CN(c2ncc([N+](=O)[O-])cc2C(N)=O)C[C@H]1C[NH+](C)C ZINC001472852508 1261485068 /nfs/dbraw/zinc/48/50/68/1261485068.db2.gz LOGQVZRVZNNCTJ-VXGBXAGGSA-N 2 0 350.423 0.264 10 5 FCBERP C[NH+](C)C[C@@H]1CN(c2nccc(C(N)=O)c2[N+](=O)[O-])C[C@H]1C[NH+](C)C ZINC001640268654 1282849493 /nfs/dbraw/zinc/84/94/93/1282849493.db2.gz NHFJQXRODCQNPA-VXGBXAGGSA-N 2 0 350.423 0.264 10 5 FCBERP CC[N@@H+]1CCC[C@@H]1CN(CC[NH+](C)C)C(=O)Cn1cnc([N+](=O)[O-])n1 ZINC000101518445 488494906 /nfs/dbraw/zinc/49/49/06/488494906.db2.gz ZQBBZBPDKOQLNR-CYBMUJFWSA-N 2 0 353.427 0.061 10 5 FCBERP C[NH+]1CCN(C[C@@H](O)C[NH2+]CCc2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000571993789 491341714 /nfs/dbraw/zinc/34/17/14/491341714.db2.gz MESCSKQTULLTTG-HNNXBMFYSA-N 2 0 356.854 0.989 10 5 FCBERP CC[N@@H+]1CCC[C@H]1CN(CC[NH+](C)C)C(=O)Cn1c(C)ncc1[N+](=O)[O-] ZINC000931397825 1211753518 /nfs/dbraw/zinc/75/35/18/1211753518.db2.gz TURFDQAESOXLKP-HNNXBMFYSA-N 2 0 366.466 0.974 10 5 FCBERP