smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)[C@@H]1CN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC[NH2+]1 ZINC000011173366 1075635632 /nfs/dbraw/zinc/63/56/32/1075635632.db2.gz WLHLSDGCCDYJBM-LBPRGKRZSA-N 1 1 399.429 -1.121 20 5 GABDMO NC(=O)[C@H]1CN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC[NH2+]1 ZINC000011173387 1073433539 /nfs/dbraw/zinc/43/35/39/1073433539.db2.gz WLHLSDGCCDYJBM-GFCCVEGCSA-N 1 1 399.429 -1.121 20 5 GABDMO NC(=O)[C@@H]1CN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC[NH2+]1 ZINC000014300868 1073875138 /nfs/dbraw/zinc/87/51/38/1073875138.db2.gz AMVXXNBESSALPT-LBPRGKRZSA-N 1 1 399.429 -1.121 20 5 GABDMO NC(=O)[C@H]1CN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC[NH2+]1 ZINC000014300869 1073875309 /nfs/dbraw/zinc/87/53/09/1073875309.db2.gz AMVXXNBESSALPT-GFCCVEGCSA-N 1 1 399.429 -1.121 20 5 GABDMO NC(=O)C[C@@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000269595058 1075546973 /nfs/dbraw/zinc/54/69/73/1075546973.db2.gz FUAWMDABTUQEQF-GFCCVEGCSA-N 1 1 385.402 -1.370 20 5 GABDMO NC(=O)C[C@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000269595061 1075547079 /nfs/dbraw/zinc/54/70/79/1075547079.db2.gz FUAWMDABTUQEQF-LBPRGKRZSA-N 1 1 385.402 -1.370 20 5 GABDMO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)[C@H]([NH3+])CC(N)=O)CC1 ZINC000269607397 1075547443 /nfs/dbraw/zinc/54/74/43/1075547443.db2.gz JKALPRDNRPZTAM-GFCCVEGCSA-N 1 1 399.429 -1.061 20 5 GABDMO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)[C@@H]([NH3+])CC(N)=O)CC1 ZINC000269607402 1075547409 /nfs/dbraw/zinc/54/74/09/1075547409.db2.gz JKALPRDNRPZTAM-LBPRGKRZSA-N 1 1 399.429 -1.061 20 5 GABDMO O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)N1CC(S(=O)(=O)N2CC[NH2+]CC2)C1 ZINC000415868492 1073865656 /nfs/dbraw/zinc/86/56/56/1073865656.db2.gz YIJKTRPFMOINJN-UHFFFAOYSA-N 1 1 397.413 -1.021 20 5 GABDMO NC(=O)C[C@@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000438882412 1074194780 /nfs/dbraw/zinc/19/47/80/1074194780.db2.gz JLWJVFIRGPOVQC-GFCCVEGCSA-N 1 1 385.402 -1.370 20 5 GABDMO NC(=O)C[C@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000438882413 1074194821 /nfs/dbraw/zinc/19/48/21/1074194821.db2.gz JLWJVFIRGPOVQC-LBPRGKRZSA-N 1 1 385.402 -1.370 20 5 GABDMO NC(=O)C[C@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000496318605 1074645832 /nfs/dbraw/zinc/64/58/32/1074645832.db2.gz BSCRJNRRADNCRE-JTQLQIEISA-N 1 1 385.402 -1.370 20 5 GABDMO NC(=O)C[C@@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000496318613 1074645580 /nfs/dbraw/zinc/64/55/80/1074645580.db2.gz BSCRJNRRADNCRE-SNVBAGLBSA-N 1 1 385.402 -1.370 20 5 GABDMO Cc1nc([N+](=O)[O-])cn1CCC(=O)N1CC(S(=O)(=O)N2CC[NH2+]CC2)C1 ZINC000563113844 1073581428 /nfs/dbraw/zinc/58/14/28/1073581428.db2.gz WJZFUWNAOZRGKB-UHFFFAOYSA-N 1 1 386.434 -1.064 20 5 GABDMO CC(C)(C(=O)N1CC(S(=O)(=O)N2CC[NH2+]CC2)C1)n1cc([N+](=O)[O-])cn1 ZINC000571443628 1075748870 /nfs/dbraw/zinc/74/88/70/1075748870.db2.gz JBICEBUSPZANBY-UHFFFAOYSA-N 1 1 386.434 -1.028 20 5 GABDMO O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CC(S(=O)(=O)N2CC[NH2+]CC2)C1 ZINC000580554280 1073760373 /nfs/dbraw/zinc/76/03/73/1073760373.db2.gz QYDVQJXXVCJKJB-UHFFFAOYSA-N 1 1 385.402 -1.798 20 5 GABDMO CN(C)S(=O)(=O)N1CCC[N@@H+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000584809081 530092069 /nfs/dbraw/zinc/09/20/69/530092069.db2.gz CJLRZCMLDAZRNV-CYBMUJFWSA-N 1 1 376.439 -1.034 20 5 GABDMO CN(C)S(=O)(=O)N1CCC[N@@H+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000584809088 530091815 /nfs/dbraw/zinc/09/18/15/530091815.db2.gz CJLRZCMLDAZRNV-ZDUSSCGKSA-N 1 1 376.439 -1.034 20 5 GABDMO Cc1nc(NCC[N@H+]2CC[C@@H](O)C2)nc(NCCN2CC[C@@H](O)C2)c1[N+](=O)[O-] ZINC000599175962 1074572850 /nfs/dbraw/zinc/57/28/50/1074572850.db2.gz LEUWXVKSSKAUOP-ZIAGYGMSSA-N 1 1 395.464 -1.506 20 5 GABDMO Cc1nc(NCC[N@@H+]2CC[C@@H](O)C2)nc(NCCN2CC[C@@H](O)C2)c1[N+](=O)[O-] ZINC000599175962 1074572846 /nfs/dbraw/zinc/57/28/46/1074572846.db2.gz LEUWXVKSSKAUOP-ZIAGYGMSSA-N 1 1 395.464 -1.506 20 5 GABDMO Cc1nc(NCC[N@H+]2CC[C@H](O)C2)nc(NCCN2CC[C@H](O)C2)c1[N+](=O)[O-] ZINC000599199450 1074572969 /nfs/dbraw/zinc/57/29/69/1074572969.db2.gz LEUWXVKSSKAUOP-KBPBESRZSA-N 1 1 395.464 -1.506 20 5 GABDMO Cc1nc(NCC[N@@H+]2CC[C@H](O)C2)nc(NCCN2CC[C@H](O)C2)c1[N+](=O)[O-] ZINC000599199450 1074572967 /nfs/dbraw/zinc/57/29/67/1074572967.db2.gz LEUWXVKSSKAUOP-KBPBESRZSA-N 1 1 395.464 -1.506 20 5 GABDMO [NH3+][C@H]1[C@H](n2ccc(Nc3cc([N+](=O)[O-])cc[n+]3[O-])nc2=O)O[C@H](CO)[C@H]1O ZINC001160086987 1073962141 /nfs/dbraw/zinc/96/21/41/1073962141.db2.gz OWDQYUGRYKZTQD-HUXSOILUSA-N 1 1 380.317 -2.059 20 5 GABDMO COc1nc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)ncc1[N+](=O)[O-] ZINC001160086992 1073962095 /nfs/dbraw/zinc/96/20/95/1073962095.db2.gz OXAUCFKUYLDXDJ-UGKPPGOTSA-N 1 1 395.332 -1.894 20 5 GABDMO [NH3+][C@H]1[C@H](n2ccc(Nc3nc(Cl)ncc3[N+](=O)[O-])nc2=O)O[C@H](CO)[C@H]1O ZINC001160087288 1073962256 /nfs/dbraw/zinc/96/22/56/1073962256.db2.gz SLCJEROVWNWUOK-PNHWDRBUSA-N 1 1 399.751 -1.249 20 5 GABDMO [NH3+][C@H]1[C@H](n2ccc(Nc3ncc(F)cc3[N+](=O)[O-])nc2=O)O[C@H](CO)[C@H]1O ZINC001160087328 1073962113 /nfs/dbraw/zinc/96/21/13/1073962113.db2.gz SWWSQVFJELTXHZ-UORFTKCHSA-N 1 1 382.308 -1.159 20 5 GABDMO COc1nc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)ccc1[N+](=O)[O-] ZINC001160087568 1073962781 /nfs/dbraw/zinc/96/27/81/1073962781.db2.gz XBYDPXNXKNMMCB-LHNIVKCTSA-N 1 1 394.344 -1.123 20 5 GABDMO COc1cc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)ncc1[N+](=O)[O-] ZINC001160087793 1073963304 /nfs/dbraw/zinc/96/33/04/1073963304.db2.gz BGNGNAABRBCDRT-ICGCDAGXSA-N 1 1 394.344 -1.289 20 5 GABDMO COc1ncnc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)c1[N+](=O)[O-] ZINC001160087819 1073963411 /nfs/dbraw/zinc/96/34/11/1073963411.db2.gz CWQXKRYMOIQUDG-CLOKMRPHSA-N 1 1 395.332 -1.894 20 5 GABDMO Nc1nc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)ccc1[N+](=O)[O-] ZINC001160087895 1073963256 /nfs/dbraw/zinc/96/32/56/1073963256.db2.gz GUJUUTFUVXZJLK-GDECHXLSSA-N 1 1 379.333 -1.550 20 5 GABDMO [NH3+][C@H]1[C@H](n2ccc(Nc3ncc([N+](=O)[O-])cc3F)nc2=O)O[C@H](CO)[C@H]1O ZINC001160087908 1073963436 /nfs/dbraw/zinc/96/34/36/1073963436.db2.gz HRRADFBVAQTILO-UORFTKCHSA-N 1 1 382.308 -1.159 20 5 GABDMO Cc1c([N+](=O)[O-])cc[n+]([O-])c1Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[NH3+])c(=O)n1 ZINC001160087997 1073964026 /nfs/dbraw/zinc/96/40/26/1073964026.db2.gz LPKQJDDUHKZFKA-XIDUGBJDSA-N 1 1 394.344 -1.751 20 5 GABDMO Nc1cc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)ncc1[N+](=O)[O-] ZINC001160088008 1073963968 /nfs/dbraw/zinc/96/39/68/1073963968.db2.gz MFCAAYYJJXTYRL-HUXSOILUSA-N 1 1 379.333 -1.716 20 5 GABDMO COc1cnc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)c([N+](=O)[O-])c1 ZINC001160088049 1073963832 /nfs/dbraw/zinc/96/38/32/1073963832.db2.gz OMOLRXQMRSVYIY-XIDUGBJDSA-N 1 1 394.344 -1.289 20 5 GABDMO Cc1ncc([N+](=O)[O-])c(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)n1 ZINC001160088392 1073964601 /nfs/dbraw/zinc/96/46/01/1073964601.db2.gz WIGKRJURIRLNRS-UORFTKCHSA-N 1 1 379.333 -1.594 20 5 GABDMO Nc1cc([N+](=O)[O-])cnc1Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[NH3+])c(=O)n1 ZINC001160092562 1073964508 /nfs/dbraw/zinc/96/45/08/1073964508.db2.gz JPNMDYFPTOXZQJ-UORFTKCHSA-N 1 1 379.333 -1.716 20 5 GABDMO Cc1nc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)ncc1[N+](=O)[O-] ZINC001160092572 1073964468 /nfs/dbraw/zinc/96/44/68/1073964468.db2.gz JZWFETSOZBHIFM-HJQYOEGKSA-N 1 1 379.333 -1.594 20 5 GABDMO COc1ccc([N+](=O)[O-])c(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)n1 ZINC001171260986 1075077625 /nfs/dbraw/zinc/07/76/25/1075077625.db2.gz JCDZMQUIASFMPJ-LHNIVKCTSA-N 1 1 394.344 -1.289 20 5 GABDMO COc1ccnc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)c1[N+](=O)[O-] ZINC001171261709 1075077790 /nfs/dbraw/zinc/07/77/90/1075077790.db2.gz PXOZTKBVFAYXCR-ZJIMWXPPSA-N 1 1 394.344 -1.289 20 5 GABDMO Cc1c[n+]([O-])c(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)cc1[N+](=O)[O-] ZINC001171261736 1075077798 /nfs/dbraw/zinc/07/77/98/1075077798.db2.gz QHACZLIHDADXGY-ICGCDAGXSA-N 1 1 394.344 -1.751 20 5 GABDMO COc1cc([N+](=O)[O-])cnc1Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[NH3+])c(=O)n1 ZINC001171261775 1075077919 /nfs/dbraw/zinc/07/79/19/1075077919.db2.gz RTOPOHRDDGUXET-XIDUGBJDSA-N 1 1 394.344 -1.289 20 5 GABDMO COc1ccc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)nc1[N+](=O)[O-] ZINC001171261782 1075077842 /nfs/dbraw/zinc/07/78/42/1075077842.db2.gz RZRVDUIGUMPYHK-LHNIVKCTSA-N 1 1 394.344 -1.123 20 5 GABDMO CNc1cc([N+](=O)[O-])cnc1Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[NH3+])c(=O)n1 ZINC001171261821 1075077951 /nfs/dbraw/zinc/07/79/51/1075077951.db2.gz AITJJQIGGCXBOY-XIDUGBJDSA-N 1 1 393.360 -1.256 20 5 GABDMO COc1ncc([N+](=O)[O-])c(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)n1 ZINC001171262022 1075078181 /nfs/dbraw/zinc/07/81/81/1075078181.db2.gz FHVUBFUWQKCMDL-UGKPPGOTSA-N 1 1 395.332 -1.894 20 5 GABDMO [NH3+][C@H]1[C@H](n2ccc(Nc3c(F)c([N+](=O)[O-])cc[n+]3[O-])nc2=O)O[C@H](CO)[C@H]1O ZINC001171262147 1075078501 /nfs/dbraw/zinc/07/85/01/1075078501.db2.gz JDDWITFUGODWIT-GDECHXLSSA-N 1 1 398.307 -1.920 20 5 GABDMO COc1ccc([N+](=O)[O-])nc1Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[NH3+])c(=O)n1 ZINC001171262267 1075078490 /nfs/dbraw/zinc/07/84/90/1075078490.db2.gz BYJLJZNDNBDGKK-LHNIVKCTSA-N 1 1 394.344 -1.289 20 5 GABDMO Nc1ccnc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)c1[N+](=O)[O-] ZINC001171262407 1075078786 /nfs/dbraw/zinc/07/87/86/1075078786.db2.gz DRILWCIMSABSGT-GCUAXGRVSA-N 1 1 379.333 -1.716 20 5 GABDMO COc1cnc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)cc1[N+](=O)[O-] ZINC001171263335 1075079338 /nfs/dbraw/zinc/07/93/38/1075079338.db2.gz YXYYZHZYCZDMAP-ICGCDAGXSA-N 1 1 394.344 -1.289 20 5 GABDMO COc1ncc([N+](=O)[O-])cc1Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[NH3+])c(=O)n1 ZINC001171263827 1075079382 /nfs/dbraw/zinc/07/93/82/1075079382.db2.gz UTVFZGYAMZNQSH-XIDUGBJDSA-N 1 1 394.344 -1.289 20 5 GABDMO [NH3+][C@H]1[C@H](n2ccc(Nc3cnc(F)c([N+](=O)[O-])c3)nc2=O)O[C@H](CO)[C@H]1O ZINC001171264695 1075079674 /nfs/dbraw/zinc/07/96/74/1075079674.db2.gz SBDTZXIKHSPKNI-UORFTKCHSA-N 1 1 382.308 -1.159 20 5 GABDMO COc1cc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)cnc1[N+](=O)[O-] ZINC001171264707 1075079653 /nfs/dbraw/zinc/07/96/53/1075079653.db2.gz SQBKVYCPVFOXQF-XIDUGBJDSA-N 1 1 394.344 -1.289 20 5 GABDMO [NH3+][C@H]1[C@H](n2ccc(Nc3c[n+]([O-])ccc3[N+](=O)[O-])nc2=O)O[C@H](CO)[C@H]1O ZINC001171264751 1075079710 /nfs/dbraw/zinc/07/97/10/1075079710.db2.gz VHAFQXOPQGCKJK-OJAKKHQRSA-N 1 1 380.317 -2.059 20 5 GABDMO C[C@H](CNC(=O)C(=O)NCCn1cc([N+](=O)[O-])cn1)CN1CC[NH+](C)CC1 ZINC001321665495 1074491150 /nfs/dbraw/zinc/49/11/50/1074491150.db2.gz WYMBDFVXALBGAE-CYBMUJFWSA-N 1 1 381.437 -1.093 20 5 GABDMO C[C@@H](CNC(=O)C(=O)NCCn1cc([N+](=O)[O-])cn1)CN1CC[NH+](C)CC1 ZINC001321665500 1074491114 /nfs/dbraw/zinc/49/11/14/1074491114.db2.gz WYMBDFVXALBGAE-ZDUSSCGKSA-N 1 1 381.437 -1.093 20 5 GABDMO O=C(CN1CC[NH+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1)N1CCOCC1 ZINC001323281729 1074578946 /nfs/dbraw/zinc/57/89/46/1074578946.db2.gz BIBOJNLLMSHRAD-HNNXBMFYSA-N 1 1 382.421 -1.371 20 5 GABDMO O=C(CN1CC[NH+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1)N1CCOCC1 ZINC001323281730 1074579097 /nfs/dbraw/zinc/57/90/97/1074579097.db2.gz BIBOJNLLMSHRAD-OAHLLOKOSA-N 1 1 382.421 -1.371 20 5 GABDMO O=C(Cn1ccc(=O)c([N+](=O)[O-])c1)N1CC(S(=O)(=O)N2CC[NH2+]CC2)C1 ZINC001326316330 1074728793 /nfs/dbraw/zinc/72/87/93/1074728793.db2.gz FJFBWFSSKJYNRS-UHFFFAOYSA-N 1 1 385.402 -1.798 20 5 GABDMO O=C(NCCn1cc([N+](=O)[O-])cn1)C(=O)N1CCC([N@H+]2CC[C@H](O)C2)CC1 ZINC001330577110 1074920172 /nfs/dbraw/zinc/92/01/72/1074920172.db2.gz ICCASDIXHBKYAX-AWEZNQCLSA-N 1 1 380.405 -1.035 20 5 GABDMO O=C(NCCn1cc([N+](=O)[O-])cn1)C(=O)N1CCC([N@H+]2CC[C@@H](O)C2)CC1 ZINC001330577113 1074920104 /nfs/dbraw/zinc/92/01/04/1074920104.db2.gz ICCASDIXHBKYAX-CQSZACIVSA-N 1 1 380.405 -1.035 20 5 GABDMO O=[N+]([O-])c1cccc(S(=O)(=O)NCCN2CC[NH2+]CC2)c1-c1nn[nH]n1 ZINC001593484685 1076255566 /nfs/dbraw/zinc/25/55/66/1076255566.db2.gz DBKXPKJKGYJWPX-UHFFFAOYSA-N 1 1 382.406 -1.042 20 5 GABDMO