smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccccc1C(=O)Nc1cc(N2CC[NH+](C)CC2)c([N+](=O)[O-])cc1Cl ZINC000072229089 136167618 /nfs/dbraw/zinc/16/76/18/136167618.db2.gz RDCQUKKBYXSMGA-UHFFFAOYSA-N 1 1 388.855 3.561 40 5 GHBBMO O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CC[C@H]([N@H+]2CCc3ccccc3C2)C1 ZINC000408612227 231079761 /nfs/dbraw/zinc/07/97/61/231079761.db2.gz UZJIVWZWFIOXDR-KRWDZBQOSA-N 1 1 385.851 3.521 40 5 GHBBMO CC[NH+]1CCN(c2cc(NC(=O)c3ccccc3)c(Cl)cc2[N+](=O)[O-])CC1 ZINC000072229091 136167703 /nfs/dbraw/zinc/16/77/03/136167703.db2.gz JMUMXZLADOSXIN-UHFFFAOYSA-N 1 1 388.855 3.642 40 5 GHBBMO CN(C)C1=[NH+]C(c2ccc([N+](=O)[O-])cc2)=N[C@@H](c2ccc([N+](=O)[O-])cc2)S1 ZINC000036293459 205011656 /nfs/dbraw/zinc/01/16/56/205011656.db2.gz DOCWTHXVWMGIHE-MRXNPFEDSA-N 1 1 385.405 3.613 40 5 GHBBMO Cc1cccc(C(=O)Nc2cc(N3CC[NH+](C)CC3)c([N+](=O)[O-])cc2Cl)c1 ZINC000072229088 136167647 /nfs/dbraw/zinc/16/76/47/136167647.db2.gz JCAAQYFECHSMQB-UHFFFAOYSA-N 1 1 388.855 3.561 40 5 GHBBMO O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCC[C@H]([N@H+]2CCc3ccccc3C2)C1 ZINC000408607364 534702859 /nfs/dbraw/zinc/70/28/59/534702859.db2.gz LHPWCKOFTFORJF-SFHVURJKSA-N 1 1 399.878 3.911 40 5 GHBBMO CN(C)c1ccc(-c2nnc([C@H]3CC[N@@H+](Cc4ccccc4[N+](=O)[O-])C3)o2)cc1 ZINC000049170248 560084519 /nfs/dbraw/zinc/08/45/19/560084519.db2.gz AXMOYUYZZXVQHE-KRWDZBQOSA-N 1 1 393.447 3.700 40 5 biogenic,in-vitro GHBBMO Cc1ccc(C(=O)Nc2cc(N3CC[NH+](C)CC3)c([N+](=O)[O-])cc2Cl)cc1 ZINC000072229086 136167695 /nfs/dbraw/zinc/16/76/95/136167695.db2.gz JLOIMZMPSBGOFQ-UHFFFAOYSA-N 1 1 388.855 3.561 40 5 GHBBMO COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000038856349 900630348 /nfs/dbraw/zinc/63/03/48/900630348.db2.gz ONJYWDVKVDBQGK-OAHLLOKOSA-N 1 1 387.411 3.593 40 5 GHBBMO O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCC[C@@H]([N@H+]2CCc3ccccc3C2)C1 ZINC000408605881 231077157 /nfs/dbraw/zinc/07/71/57/231077157.db2.gz HBJIJJHKDOLJMR-GOSISDBHSA-N 1 1 399.878 3.911 40 5 GHBBMO CC[NH+]1CCN(c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2Cl)CC1 ZINC000005644269 570678770 /nfs/dbraw/zinc/67/87/70/570678770.db2.gz WZWRJSJVWVBFNW-UHFFFAOYSA-N 1 1 388.855 3.642 40 5 GHBBMO Cc1[nH+]ccn1-c1ccc(CNC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000022515955 207255173 /nfs/dbraw/zinc/25/51/73/207255173.db2.gz ZSQUGVVBESVYIZ-UHFFFAOYSA-N 1 1 396.472 3.639 40 5 GHBBMO O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCC[C@H]([N@H+]2CCc3ccccc3C2)C1 ZINC000408611497 231079550 /nfs/dbraw/zinc/07/95/50/231079550.db2.gz SMBJYRDCMCMKBN-SFHVURJKSA-N 1 1 399.878 3.911 40 5 GHBBMO O=C(NC1C[C@H]2CCC[C@@H](C1)[N@@H+]2Cc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000004887924 570354494 /nfs/dbraw/zinc/35/44/94/570354494.db2.gz IIHOTYGXGVPLEN-VCSGRIEYSA-N 1 1 379.460 3.910 40 5 GHBBMO O=c1cccc2n1C[C@@H]1C[C@H]2C[N@@H+](Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1 ZINC000002119032 206291930 /nfs/dbraw/zinc/29/19/30/206291930.db2.gz MPANFRBATGWFFA-WBVHZDCISA-N 1 1 391.427 3.636 40 5 GHBBMO O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CC[C@H]([N@H+]2CCc3ccccc3C2)C1 ZINC000408611442 534702833 /nfs/dbraw/zinc/70/28/33/534702833.db2.gz SEKCVRPVERJDMI-KRWDZBQOSA-N 1 1 385.851 3.521 40 5 GHBBMO COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000038856352 900630704 /nfs/dbraw/zinc/63/07/04/900630704.db2.gz ONJYWDVKVDBQGK-HNNXBMFYSA-N 1 1 387.411 3.593 40 5 GHBBMO O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCC[C@@H]([N@H+]2CCc3ccccc3C2)C1 ZINC000408607362 534702977 /nfs/dbraw/zinc/70/29/77/534702977.db2.gz LHPWCKOFTFORJF-GOSISDBHSA-N 1 1 399.878 3.911 40 5 GHBBMO Cc1cc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)c(Cl)c2)ccc1[N+](=O)[O-] ZINC000408629374 570388987 /nfs/dbraw/zinc/38/89/87/570388987.db2.gz ZYHSBISFCWAQMQ-UHFFFAOYSA-N 1 1 388.855 3.561 40 5 GHBBMO O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCC([N@H+]2CCc3ccccc3C2)CC1 ZINC000408609755 231078380 /nfs/dbraw/zinc/07/83/80/231078380.db2.gz OQGQNZFELDHTRI-UHFFFAOYSA-N 1 1 399.878 3.911 40 5 GHBBMO O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CC[C@@H]([N@H+]2CCc3ccccc3C2)C1 ZINC000408611446 534702888 /nfs/dbraw/zinc/70/28/88/534702888.db2.gz SEKCVRPVERJDMI-QGZVFWFLSA-N 1 1 385.851 3.521 40 5 GHBBMO CN(C)C1=[NH+]C(c2ccc([N+](=O)[O-])cc2)=N[C@H](c2ccc([N+](=O)[O-])cc2)S1 ZINC000036293458 570597452 /nfs/dbraw/zinc/59/74/52/570597452.db2.gz DOCWTHXVWMGIHE-INIZCTEOSA-N 1 1 385.405 3.613 40 5 GHBBMO O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCC([N@H+]2CCc3ccccc3C2)CC1 ZINC000408610005 534703171 /nfs/dbraw/zinc/70/31/71/534703171.db2.gz QATZPNMPWPVLOX-UHFFFAOYSA-N 1 1 399.878 3.911 40 5 GHBBMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000020049889 210314079 /nfs/dbraw/zinc/31/40/79/210314079.db2.gz USDNZAGRICXKJV-UHFFFAOYSA-N 1 1 396.472 3.639 40 5 GHBBMO O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCC[C@H]([N@H+]2CCc3ccccc3C2)C1 ZINC000408605885 231077586 /nfs/dbraw/zinc/07/75/86/231077586.db2.gz HBJIJJHKDOLJMR-SFHVURJKSA-N 1 1 399.878 3.911 40 5 GHBBMO O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CC[C@@H]([N@H+]2CCc3ccccc3C2)C1 ZINC000408612230 231080372 /nfs/dbraw/zinc/08/03/72/231080372.db2.gz UZJIVWZWFIOXDR-QGZVFWFLSA-N 1 1 385.851 3.521 40 5 GHBBMO O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCC[C@@H]([N@H+]2CCc3ccccc3C2)C1 ZINC000408611495 231079664 /nfs/dbraw/zinc/07/96/64/231079664.db2.gz SMBJYRDCMCMKBN-GOSISDBHSA-N 1 1 399.878 3.911 40 5 GHBBMO CC[NH+]1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2Cl)CC1 ZINC000005644255 570678573 /nfs/dbraw/zinc/67/85/73/570678573.db2.gz HNLYFQRGSRVSSB-UHFFFAOYSA-N 1 1 388.855 3.642 40 5 GHBBMO