smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1cc(C[NH2+]CC[N+](=O)[O-])nn1 899891485 582565425 /nfs/dbraw/zinc/56/54/25/582565425.db2.gz KEZCHDWNWNZWAD-UHFFFAOYSA-N 1 2 199.214 -0.336 20 5 ABBDLO O=[N+]([O-])CC[NH2+]Cc1cc[nH]n1 905048961 582641116 /nfs/dbraw/zinc/64/11/16/582641116.db2.gz MTTWSCYSLVQCLD-UHFFFAOYSA-N 1 2 170.172 -0.224 20 5 ABBDLO Cn1ccnc1C[NH2+]CC[N+](=O)[O-] 905098216 582642766 /nfs/dbraw/zinc/64/27/66/582642766.db2.gz RONQXIGIMKQZOH-UHFFFAOYSA-N 1 2 184.199 -0.214 20 5 ABBDLO Cn1ccc(C[NH2+]CC[N+](=O)[O-])n1 905189930 582643809 /nfs/dbraw/zinc/64/38/09/582643809.db2.gz JRIGTXWSXSLZIO-UHFFFAOYSA-N 1 2 184.199 -0.214 20 5 ABBDLO CCn1nncc1C[NH2+]CC[N+](=O)[O-] 905387566 582647826 /nfs/dbraw/zinc/64/78/26/582647826.db2.gz WPQICUKASDRSFZ-UHFFFAOYSA-N 1 2 199.214 -0.336 20 5 ABBDLO Cc1nonc1C[NH2+]CC[N+](=O)[O-] 905416091 582649155 /nfs/dbraw/zinc/64/91/55/582649155.db2.gz XSZDMBWCPVQTTE-UHFFFAOYSA-N 1 2 186.171 -0.256 20 5 ABBDLO Cn1cnc(C[NH2+]CC[N+](=O)[O-])c1 905677635 582650914 /nfs/dbraw/zinc/65/09/14/582650914.db2.gz FAJIWFXNPXJQSI-UHFFFAOYSA-N 1 2 184.199 -0.214 20 5 ABBDLO CCOC(=O)[C@@H]([NH3+])C(C)(C)[N+](=O)[O-] 91692195 167348704 /nfs/dbraw/zinc/34/87/04/167348704.db2.gz VRVIJVZNTASOJI-RXMQYKEDSA-N 1 2 190.199 -0.068 20 5 ABBDLO CCOC(=O)[C@H]([NH3+])C(C)(C)[N+](=O)[O-] 91692194 167359700 /nfs/dbraw/zinc/35/97/00/167359700.db2.gz VRVIJVZNTASOJI-YFKPBYRVSA-N 1 2 190.199 -0.068 20 5 ABBDLO NC(=O)[C@@H]1CCC[N@@H+]1CC[N+](=O)[O-] 308406994 573611555 /nfs/dbraw/zinc/61/15/55/573611555.db2.gz MMEXOJAGYDEZGC-LURJTMIESA-N 1 2 187.199 -0.787 20 5 ABBDLO NC(=O)[C@@H]1CCC[N@H+]1CC[N+](=O)[O-] 308406994 573611559 /nfs/dbraw/zinc/61/15/59/573611559.db2.gz MMEXOJAGYDEZGC-LURJTMIESA-N 1 2 187.199 -0.787 20 5 ABBDLO CCC[N@H+](CC[N+](=O)[O-])CC(N)=O 930561170 630027081 /nfs/dbraw/zinc/02/70/81/630027081.db2.gz QKICVWTUYYNVJH-UHFFFAOYSA-N 1 2 189.215 -0.540 20 5 ABBDLO CCC[N@@H+](CC[N+](=O)[O-])CC(N)=O 930561170 630027083 /nfs/dbraw/zinc/02/70/83/630027083.db2.gz QKICVWTUYYNVJH-UHFFFAOYSA-N 1 2 189.215 -0.540 20 5 ABBDLO CC(=O)NCC[N@@H+](C)CC[N+](=O)[O-] 930821098 631113148 /nfs/dbraw/zinc/11/31/48/631113148.db2.gz VVDVLABBKDJZKV-UHFFFAOYSA-N 1 2 189.215 -0.669 20 5 ABBDLO CC(=O)NCC[N@H+](C)CC[N+](=O)[O-] 930821098 631113152 /nfs/dbraw/zinc/11/31/52/631113152.db2.gz VVDVLABBKDJZKV-UHFFFAOYSA-N 1 2 189.215 -0.669 20 5 ABBDLO O=[N+]([O-])CCN[C@@H]1C[NH+]2CCC1CC2 1120480789 757809120 /nfs/dbraw/zinc/80/91/20/757809120.db2.gz DIKLVIWRTCYPGF-SECBINFHSA-N 1 2 199.254 -0.053 20 5 ABBDLO O=[N+]([O-])CCN[C@H]1C[NH+]2CCC1CC2 1120480790 757809307 /nfs/dbraw/zinc/80/93/07/757809307.db2.gz DIKLVIWRTCYPGF-VIFPVBQESA-N 1 2 199.254 -0.053 20 5 ABBDLO O=[N+]([O-])CC[NH2+]Cc1cccnn1 1120377331 757809861 /nfs/dbraw/zinc/80/98/61/757809861.db2.gz RPJRJKSDKWXLER-UHFFFAOYSA-N 1 2 182.183 -0.157 20 5 ABBDLO NC(=O)[C@H]1CCC[N@@H+]1CC[N+](=O)[O-] 308406997 573613063 /nfs/dbraw/zinc/61/30/63/573613063.db2.gz MMEXOJAGYDEZGC-ZCFIWIBFSA-N 1 2 187.199 -0.787 20 5 ABBDLO NC(=O)[C@H]1CCC[N@H+]1CC[N+](=O)[O-] 308406997 573613066 /nfs/dbraw/zinc/61/30/66/573613066.db2.gz MMEXOJAGYDEZGC-ZCFIWIBFSA-N 1 2 187.199 -0.787 20 5 ABBDLO C[N@H+](CC[N+](=O)[O-])C(C)(C)C(N)=O 930596382 674055363 /nfs/dbraw/zinc/05/53/63/674055363.db2.gz LIXGDCHZEPLFBT-UHFFFAOYSA-N 1 2 189.215 -0.541 20 5 ABBDLO C[N@@H+](CC[N+](=O)[O-])C(C)(C)C(N)=O 930596382 674055364 /nfs/dbraw/zinc/05/53/64/674055364.db2.gz LIXGDCHZEPLFBT-UHFFFAOYSA-N 1 2 189.215 -0.541 20 5 ABBDLO Cn1nncc1C[NH2+]CC[N+](=O)[O-] 1262490559 1170129988 /nfs/dbraw/zinc/12/99/88/1170129988.db2.gz YTKJVOUQWXZTLH-UHFFFAOYSA-N 1 2 185.187 -0.819 20 5 ABBDLO O=[N+]([O-])CC[N@@H+]1CCn2cnnc2C1 1333821753 1170332940 /nfs/dbraw/zinc/33/29/40/1170332940.db2.gz YFKSHRFETKMLQE-UHFFFAOYSA-N 1 2 197.198 -0.630 20 5 ABBDLO O=[N+]([O-])CC[N@H+]1CCn2cnnc2C1 1333821753 1170332945 /nfs/dbraw/zinc/33/29/45/1170332945.db2.gz YFKSHRFETKMLQE-UHFFFAOYSA-N 1 2 197.198 -0.630 20 5 ABBDLO O=[N+]([O-])CC[N@@H+]1CCn2ncnc2C1 1335813669 1170358078 /nfs/dbraw/zinc/35/80/78/1170358078.db2.gz JCDCSNXUGFIQKO-UHFFFAOYSA-N 1 2 197.198 -0.630 20 5 ABBDLO O=[N+]([O-])CC[N@H+]1CCn2ncnc2C1 1335813669 1170358079 /nfs/dbraw/zinc/35/80/79/1170358079.db2.gz JCDCSNXUGFIQKO-UHFFFAOYSA-N 1 2 197.198 -0.630 20 5 ABBDLO O=[N+]([O-])CC[NH2+]Cc1cnccn1 1353271976 1170537862 /nfs/dbraw/zinc/53/78/62/1170537862.db2.gz FEYLIOUJRVWBJI-UHFFFAOYSA-N 1 2 182.183 -0.157 20 5 ABBDLO O=[N+]([O-])CC[NH2+]Cc1ccncn1 1356104118 1170554984 /nfs/dbraw/zinc/55/49/84/1170554984.db2.gz ZNHIZMLQVBXWEX-UHFFFAOYSA-N 1 2 182.183 -0.157 20 5 ABBDLO CN(C)C(=O)C[N@@H+](C)CC[N+](=O)[O-] 308260718 573101495 /nfs/dbraw/zinc/10/14/95/573101495.db2.gz MGAMYXNUAWXJSY-UHFFFAOYSA-N 1 2 189.215 -0.717 20 5 ABBDLO CN(C)C(=O)C[N@H+](C)CC[N+](=O)[O-] 308260718 573101492 /nfs/dbraw/zinc/10/14/92/573101492.db2.gz MGAMYXNUAWXJSY-UHFFFAOYSA-N 1 2 189.215 -0.717 20 5 ABBDLO