smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1nc([C@H]2CN(c3cc4c(cc3[N+](=O)[O-])CCC(=O)N4)CCO2)n[nH]1 ZINC000131569524 173207737 /nfs/dbraw/zinc/20/77/37/173207737.db2.gz XSYWPPOSDSPGQG-CQSZACIVSA-N 0 1 372.385 1.738 10 5 FDBEMN CCc1nc([C@H]2CN(C(=O)c3n[nH]c4ccc([N+](=O)[O-])cc43)CCO2)n[nH]1 ZINC000173610673 258305027 /nfs/dbraw/zinc/30/50/27/258305027.db2.gz JUWPKAXLUJYGAL-GFCCVEGCSA-N 0 1 371.357 1.365 10 5 FDBEMN CCc1nc([C@@H]2CN(C(=O)c3cc(C)cc([N+](=O)[O-])c3N)CCO2)n[nH]1 ZINC000173756924 258309677 /nfs/dbraw/zinc/30/96/77/258309677.db2.gz KVUQKIDVEGJMJK-LBPRGKRZSA-N 0 1 360.374 1.380 10 5 FDBEMN CCOCCN1CCN(c2ncc([N+](=O)[O-])cc2C(N)=O)C[C@H]1CC ZINC000110560644 524103851 /nfs/dbraw/zinc/10/38/51/524103851.db2.gz NNFHOAAEENYPNP-GFCCVEGCSA-N 0 1 351.407 1.026 10 5 FDBEMN CC[C@@H]1CN(C(=O)c2cc([N+](=O)[O-])ccc2N(C)C)CCN1C[C@@H](C)O ZINC000174621103 524657097 /nfs/dbraw/zinc/65/70/97/524657097.db2.gz MCRCPDBZHPDHLF-ZIAGYGMSSA-N 0 1 364.446 1.578 10 5 FDBEMN CCc1nc2n(n1)C[C@@H](NC(=O)c1n[nH]c3ccc([N+](=O)[O-])cc31)CC2 ZINC000114867274 524897578 /nfs/dbraw/zinc/89/75/78/524897578.db2.gz FAFQZQRMXWORIQ-VIFPVBQESA-N 0 1 355.358 1.370 10 5 FDBEMN CC[C@H]1CN(C(=O)CCn2cc([N+](=O)[O-])nc2C)CCN1CCOC ZINC000117305960 525315617 /nfs/dbraw/zinc/31/56/17/525315617.db2.gz OJBNNXWNUXSKLQ-AWEZNQCLSA-N 0 1 353.423 1.059 10 5 FDBEMN CC[C@@H](O)CN1CCN([C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)CC1 ZINC000118858983 525569334 /nfs/dbraw/zinc/56/93/34/525569334.db2.gz NQSYAYJZKOOYDG-XJKSGUPXSA-N 0 1 350.419 1.310 10 5 FDBEMN CC[C@H]1CN([C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)CCN1CCOC ZINC000106116352 525609380 /nfs/dbraw/zinc/60/93/80/525609380.db2.gz WMIIDZMDLXCQBR-HOCLYGCPSA-N 0 1 364.446 1.964 10 5 FDBEMN CC[C@H]1CN([C@@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])CCN1CCOC ZINC000106115973 525609745 /nfs/dbraw/zinc/60/97/45/525609745.db2.gz FOIBSHUGZIFZMR-GJZGRUSLSA-N 0 1 364.446 1.964 10 5 FDBEMN CC[C@@H]1CN(CC(=O)Nc2ccc([N+](=O)[O-])cc2C)CCN1CCOC ZINC000106115751 525610186 /nfs/dbraw/zinc/61/01/86/525610186.db2.gz IHRPLLBYTVEGHI-OAHLLOKOSA-N 0 1 364.446 1.884 10 5 FDBEMN O=[N+]([O-])c1ccccc1OC[C@@H](O)CN1CCC(Nc2cccnn2)CC1 ZINC000182232623 526103396 /nfs/dbraw/zinc/10/33/96/526103396.db2.gz BDOSJMZOZLYVKJ-HNNXBMFYSA-N 0 1 373.413 1.701 10 5 FDBEMN CC[C@@H]1CN(C(=O)NCCc2ccc([N+](=O)[O-])cc2)CCN1C[C@@H](C)O ZINC000184941424 536192732 /nfs/dbraw/zinc/19/27/32/536192732.db2.gz WGESPHFARGARKV-GDBMZVCRSA-N 0 1 364.446 1.624 10 5 FDBEMN C[C@H](O)CN1CCN(C(=O)CCNc2ccccc2[N+](=O)[O-])C[C@@H]1C ZINC000246745218 537017301 /nfs/dbraw/zinc/01/73/01/537017301.db2.gz NIVPSTAUUXXBFB-KBPBESRZSA-N 0 1 350.419 1.310 10 5 FDBEMN Cc1cc(N2CCO[C@@H](C[N@H+](C)CC(=O)[O-])C2)c2cccc([N+](=O)[O-])c2n1 ZINC000263403269 537028003 /nfs/dbraw/zinc/02/80/03/537028003.db2.gz JQVWABYNAPOEBF-ZDUSSCGKSA-N 0 1 374.397 1.673 10 5 FDBEMN CCCC(=O)N[C@@H]1CCCN(C[C@@H](O)COc2ccccc2[N+](=O)[O-])C1 ZINC000248455262 537184234 /nfs/dbraw/zinc/18/42/34/537184234.db2.gz KVQVIMCCRQILLF-HUUCEWRRSA-N 0 1 365.430 1.715 10 5 FDBEMN C[C@@H]1C[C@H]2[C@@H](S1)N(O)[C@@H]1CCCC[C@H]1N[C@H]2N1CC[N+](C)([O-])CC1 ZINC000575627287 550467703 /nfs/dbraw/zinc/46/77/03/550467703.db2.gz NMUJEYJKJPDVIW-FFWIBEFTSA-N 0 1 357.544 1.537 10 5 FDBEMN CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)COc2cccc([N+](=O)[O-])c2)C1 ZINC000262799332 672850845 /nfs/dbraw/zinc/85/08/45/672850845.db2.gz MEXBIQRECLPIJE-UHFFFAOYSA-N 0 1 351.359 1.027 10 5 FDBEMN CC(C)c1nnc2n1C[C@@H](NC(=O)c1n[nH]c3ccc([N+](=O)[O-])cc31)CC2 ZINC000195287977 178253253 /nfs/dbraw/zinc/25/32/53/178253253.db2.gz RGGQYBZUJASNPP-JTQLQIEISA-N 0 1 369.385 1.931 10 5 FDBEMN COc1cc(S(=O)(=O)N2C[C@H]3CCCN3C[C@H]2C)ccc1[N+](=O)[O-] ZINC000150814591 173382506 /nfs/dbraw/zinc/38/25/06/173382506.db2.gz PMUPCNLFRQYINM-VXGBXAGGSA-N 0 1 355.416 1.461 10 5 FDBEMN COc1cc(S(=O)(=O)N[C@H]2CN(C(C)C)C[C@@H]2C)ccc1[N+](=O)[O-] ZINC000150822660 173382597 /nfs/dbraw/zinc/38/25/97/173382597.db2.gz NEAGPDZMXXVSJY-AAEUAGOBSA-N 0 1 357.432 1.610 10 5 FDBEMN CCc1nc([C@H]2CN(C(=O)c3cc([N+](=O)[O-])c(C)s3)CCO2)n[nH]1 ZINC000173609410 258305047 /nfs/dbraw/zinc/30/50/47/258305047.db2.gz KMYBMBAPBSHKOS-SNVBAGLBSA-N 0 1 351.388 1.859 10 5 FDBEMN CCCc1[nH]nc(C(=O)N2CCO[C@@H](Cn3cc(C)cn3)C2)c1[N+](=O)[O-] ZINC000112117732 524407937 /nfs/dbraw/zinc/40/79/37/524407937.db2.gz GKBSNOLWQUZQAI-GFCCVEGCSA-N 0 1 362.390 1.317 10 5 FDBEMN C[C@@H](O)CN1CCN(C(=O)CCOc2ccccc2[N+](=O)[O-])C[C@H]1C ZINC000174344860 524545210 /nfs/dbraw/zinc/54/52/10/524545210.db2.gz KGTZATMCLIEEJA-ZIAGYGMSSA-N 0 1 351.403 1.277 10 5 FDBEMN C[C@@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1 ZINC000113224170 524641576 /nfs/dbraw/zinc/64/15/76/524641576.db2.gz RXAJSUWCZJNWFV-IUODEOHRSA-N 0 1 356.386 1.484 10 5 FDBEMN CC[C@@H]1CN(C(=O)CN(C)c2ccccc2[N+](=O)[O-])CCN1C[C@@H](C)O ZINC000174647042 524672394 /nfs/dbraw/zinc/67/23/94/524672394.db2.gz LOVIKCMANBAEDT-HUUCEWRRSA-N 0 1 364.446 1.335 10 5 FDBEMN CC[C@@H](O)CN1CCN(Cc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)CC1 ZINC000118857664 525565053 /nfs/dbraw/zinc/56/50/53/525565053.db2.gz KFFDBQNCLVJGKA-OAHLLOKOSA-N 0 1 361.402 1.533 10 5 FDBEMN CC[C@@H]1CN(Cc2ccc(C(N)=O)cc2[N+](=O)[O-])CCN1CCOC ZINC000106114941 525606779 /nfs/dbraw/zinc/60/67/79/525606779.db2.gz IMWHZSVGVISMAD-OAHLLOKOSA-N 0 1 350.419 1.236 10 5 FDBEMN CC[C@H]1CN(C(=O)NCc2cccc([N+](=O)[O-])c2)CCN1C[C@@H](C)O ZINC000184972533 536194758 /nfs/dbraw/zinc/19/47/58/536194758.db2.gz HUTBMHXRWMJBKQ-HIFRSBDPSA-N 0 1 350.419 1.581 10 5 FDBEMN COCCN1CCN(c2cc(C)c([N+](=O)[O-])c(C(=O)OC)c2)C[C@@H]1C ZINC000246330690 536929693 /nfs/dbraw/zinc/92/96/93/536929693.db2.gz GQKHXTCBWONZIA-ZDUSSCGKSA-N 0 1 351.403 1.847 10 5 FDBEMN CC[C@H]1CN(C(=O)CCOc2ccccc2[N+](=O)[O-])CCN1C[C@H](C)O ZINC000246885710 537044755 /nfs/dbraw/zinc/04/47/55/537044755.db2.gz OTWHEIWSOUSWEJ-GJZGRUSLSA-N 0 1 365.430 1.667 10 5 FDBEMN Cc1nc([C@H]2CN([C@H]3CCN(c4cccc([N+](=O)[O-])c4)C3=O)CCO2)n[nH]1 ZINC000247243047 537100327 /nfs/dbraw/zinc/10/03/27/537100327.db2.gz YBUBJJQITOGPPJ-LSDHHAIUSA-N 0 1 372.385 1.200 10 5 FDBEMN COCCN1CC[N@@H+](CCC(=O)Nc2cccc([N+](=O)[O-])c2C)C[C@@H]1C ZINC000247564998 537135405 /nfs/dbraw/zinc/13/54/05/537135405.db2.gz GLUWQRBZNOCPAK-AWEZNQCLSA-N 0 1 364.446 1.884 10 5 FDBEMN Cc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCN(C[C@@H](C)O)[C@@H](C)C1 ZINC000247809561 537151886 /nfs/dbraw/zinc/15/18/86/537151886.db2.gz ULNTUDULUNNCMP-UONOGXRCSA-N 0 1 350.419 1.229 10 5 FDBEMN CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)c2cccc(Cl)c2[N+](=O)[O-])C1 ZINC000262731493 672837221 /nfs/dbraw/zinc/83/72/21/672837221.db2.gz UMZBLNOOMLEZFZ-UHFFFAOYSA-N 0 1 355.778 1.916 10 5 FDBEMN O=C([O-])c1ccnc(NC[C@]2(O)CC[N@@H+](Cc3ccccc3)C2)c1[N+](=O)[O-] ZINC000705402878 977276789 /nfs/dbraw/zinc/27/67/89/977276789.db2.gz KBMWKALRHRPZMR-GOSISDBHSA-N 0 1 372.381 1.737 10 5 FDBEMN Cc1nc([C@@H]2CN(Cc3nc(-c4cccc([N+](=O)[O-])c4)no3)CCO2)n[nH]1 ZINC000173676565 258307537 /nfs/dbraw/zinc/30/75/37/258307537.db2.gz HPWRWZXKAXXLIU-ZDUSSCGKSA-N 0 1 371.357 1.645 10 5 FDBEMN Cc1cnn(C[C@H]2CN(C(=O)c3[nH]nc4ccc([N+](=O)[O-])cc43)CCO2)c1 ZINC000112060880 524395071 /nfs/dbraw/zinc/39/50/71/524395071.db2.gz HGLMJNKWMOVNER-CYBMUJFWSA-N 0 1 370.369 1.517 10 5 FDBEMN CC[C@H]1CN(C(=O)COc2cccc([N+](=O)[O-])c2)CCN1C[C@@H](C)O ZINC000174642941 524669492 /nfs/dbraw/zinc/66/94/92/524669492.db2.gz KMEBQOMOGCJYAD-KGLIPLIRSA-N 0 1 351.403 1.277 10 5 FDBEMN C[C@H](CN1CCN(C)CC1)Nc1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1 ZINC000124872672 525098296 /nfs/dbraw/zinc/09/82/96/525098296.db2.gz GTZOPTSSNNWUKZ-GFCCVEGCSA-N 0 1 356.448 1.046 10 5 FDBEMN CC[C@H](O)CN1CCN(Cc2nc(-c3ccc([N+](=O)[O-])cc3)no2)CC1 ZINC000118856304 525564518 /nfs/dbraw/zinc/56/45/18/525564518.db2.gz OAPYHVRMGKAIBA-HNNXBMFYSA-N 0 1 361.402 1.533 10 5 FDBEMN C[C@@H](O)CN1CCN(CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)C[C@H]1C ZINC000106101211 525585756 /nfs/dbraw/zinc/58/57/56/525585756.db2.gz IZAZATSFKIJSFB-VXGBXAGGSA-N 0 1 370.837 1.574 10 5 FDBEMN C[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)N1CCC[C@H](Cn2cncn2)C1 ZINC000106176716 525655661 /nfs/dbraw/zinc/65/56/61/525655661.db2.gz FKQLQRZEWKOCFS-KGLIPLIRSA-N 0 1 358.402 1.926 10 5 FDBEMN O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc(F)cc1[N+](=O)[O-] ZINC000119760923 525852245 /nfs/dbraw/zinc/85/22/45/525852245.db2.gz HSJGVNMAQQSVAO-INIZCTEOSA-N 0 1 373.384 1.883 10 5 FDBEMN CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)c2cn(-c3cccc([N+](=O)[O-])c3)nn2)C1 ZINC000155500452 525884400 /nfs/dbraw/zinc/88/44/00/525884400.db2.gz VJQXFHUQMIGRNN-DOMZBBRYSA-N 0 1 358.402 1.634 10 5 FDBEMN Cn1cc(C[N@@H+]2CCCN(C(=O)c3ccc([N+](=O)[O-])c([O-])c3)CC2)cn1 ZINC000109657111 526156979 /nfs/dbraw/zinc/15/69/79/526156979.db2.gz TXRUOWSZUXENCM-UHFFFAOYSA-N 0 1 359.386 1.382 10 5 FDBEMN Cn1cc(C[N@H+]2CCCN(C(=O)c3ccc([N+](=O)[O-])c([O-])c3)CC2)cn1 ZINC000109657111 526156987 /nfs/dbraw/zinc/15/69/87/526156987.db2.gz TXRUOWSZUXENCM-UHFFFAOYSA-N 0 1 359.386 1.382 10 5 FDBEMN C[N@H+](CC(=O)[O-])C[C@@H]1CN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])CCO1 ZINC000262889520 536930934 /nfs/dbraw/zinc/93/09/34/536930934.db2.gz OLJGSYLRUYNEON-LLVKDONJSA-N 0 1 371.777 1.106 10 5 FDBEMN CC[N@@H+](CC(=O)[O-])C1CCN(C(=O)COc2cccc([N+](=O)[O-])c2)CC1 ZINC000262934330 536941791 /nfs/dbraw/zinc/94/17/91/536941791.db2.gz MLKIMSPHSITEGW-UHFFFAOYSA-N 0 1 365.386 1.371 10 5 FDBEMN CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)C1 ZINC000263453518 537033226 /nfs/dbraw/zinc/03/32/26/537033226.db2.gz BHOKXDJPWPQDLW-UHFFFAOYSA-N 0 1 350.375 1.962 10 5 FDBEMN CC(C)c1ccc(CN2CCO[C@H](C[N@@H+](C)CC(=O)[O-])C2)cc1[N+](=O)[O-] ZINC000263491731 537039066 /nfs/dbraw/zinc/03/90/66/537039066.db2.gz IRKHSWSKBDJSQU-OAHLLOKOSA-N 0 1 365.430 1.935 10 5 FDBEMN Cc1nc([C@H]2CN([C@H](C)C(=O)Nc3ccccc3[N+](=O)[O-])CCO2)n[nH]1 ZINC000246865203 537041653 /nfs/dbraw/zinc/04/16/53/537041653.db2.gz FWDHKJROOJRTMT-QMTHXVAHSA-N 0 1 360.374 1.422 10 5 FDBEMN Cc1ccc([N+](=O)[O-])cc1[C@@H](C)N1CCO[C@H](C[N@@H+](C)CC(=O)[O-])C1 ZINC000263579102 537047658 /nfs/dbraw/zinc/04/76/58/537047658.db2.gz UDISYMFNGSNZFO-UKRRQHHQSA-N 0 1 351.403 1.681 10 5 FDBEMN COc1ccc(S(=O)(=O)N[C@@H]2CN(C(C)C)C[C@@H]2C)c([N+](=O)[O-])c1 ZINC000247173289 537089786 /nfs/dbraw/zinc/08/97/86/537089786.db2.gz RIIVHOBGWHOLHY-WCQYABFASA-N 0 1 357.432 1.610 10 5 FDBEMN CC[C@@H]1CN([C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)CCN1CCOC ZINC000247534636 537129884 /nfs/dbraw/zinc/12/98/84/537129884.db2.gz CICIPNMOQYGBJN-GDBMZVCRSA-N 0 1 364.446 1.964 10 5 FDBEMN CC[C@@H](O)CN1CCN(c2ccc(C(=O)NC(C)C)cc2[N+](=O)[O-])CC1 ZINC000172819528 258285943 /nfs/dbraw/zinc/28/59/43/258285943.db2.gz ZTQJIANRNABRHV-OAHLLOKOSA-N 0 1 364.446 1.626 10 5 FDBEMN Cc1nc([C@@H]2CN([C@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3C)CCO2)n[nH]1 ZINC000173355084 258296937 /nfs/dbraw/zinc/29/69/37/258296937.db2.gz DMRCRLMXPUHMNW-ABAIWWIYSA-N 0 1 374.401 1.730 10 5 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