smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C(=O)[O-])c([N+](=O)[O-])c(N[C@H](C(=O)[O-])C(C)C)n1 ZINC001607588271 1164232061 /nfs/dbraw/zinc/23/20/61/1164232061.db2.gz YGANDCWOAFCIQY-QMMMGPOBSA-N -2 0 297.267 1.518 20 5 CDBDRL CC(C)(CCNC(=O)c1cccc([N+](=O)[O-])c1[O-])C(=O)[O-] ZINC001590685198 990399648 /nfs/dbraw/zinc/39/96/48/990399648.db2.gz IZCKKBSNOZLISV-UHFFFAOYSA-N -2 0 296.279 1.531 20 5 CDBDRL CCCN(CC(=O)[O-])C(=O)c1ccc([N+](=O)[O-])c([O-])c1 ZINC000262296357 190052173 /nfs/dbraw/zinc/05/21/73/190052173.db2.gz OXLANEZGVCBNOG-UHFFFAOYSA-N -2 0 282.252 1.237 20 5 CDBDRL O=C([O-])CCCCNc1cc(C(=O)[O-])ccc1[N+](=O)[O-] ZINC001601989320 1175100836 /nfs/dbraw/zinc/10/08/36/1175100836.db2.gz MIJAHPVBUMLDBK-UHFFFAOYSA-N -2 0 282.252 1.960 20 5 CDBDRL CC[C@@H](Nc1ccc(/C=C/C(=O)[O-])cc1[N+](=O)[O-])C(=O)[O-] ZINC001605748967 1163659807 /nfs/dbraw/zinc/65/98/07/1163659807.db2.gz 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1.530 20 5 CDBDRL CC(C)(C)[C@H](C(=O)[O-])C(=O)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000595985381 343211762 /nfs/dbraw/zinc/21/17/62/343211762.db2.gz IWQJXHKXZMDTNE-JTQLQIEISA-N -2 0 296.279 1.986 20 5 CDBDRL CCC[C@@](C)(NC(=O)c1cc([O-])cc([N+](=O)[O-])c1)C(=O)[O-] ZINC000829193625 604598490 /nfs/dbraw/zinc/59/84/90/604598490.db2.gz BEQIQJSCBOUUNI-CYBMUJFWSA-N -2 0 296.279 1.674 20 5 CDBDRL O=C([O-])[C@H]1CSCCN1Cc1cc([O-])ccc1[N+](=O)[O-] ZINC001601860847 1175041026 /nfs/dbraw/zinc/04/10/26/1175041026.db2.gz UASHNLIPJKCRHX-LLVKDONJSA-N -2 0 298.320 1.302 20 5 CDBDRL O=C([O-])CCCCNc1ccc(CC(=O)[O-])cc1[N+](=O)[O-] ZINC001601989395 1175100173 /nfs/dbraw/zinc/10/01/73/1175100173.db2.gz SIQVCLHSPBGJNM-UHFFFAOYSA-N -2 0 296.279 1.889 20 5 CDBDRL O=C([N-]OCC1CCC1)c1cc([N+](=O)[O-])c[nH]c1=O ZINC000857338887 698977598 /nfs/dbraw/zinc/97/75/98/698977598.db2.gz IGCHJWJCFTUWED-UHFFFAOYSA-N -2 0 267.241 1.157 20 5 CDBDRL Cc1cc(N(C)CC(=O)[O-])c(C(=O)[O-])cc1[N+](=O)[O-] ZINC001610466401 1165323275 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20 5 CDBDRL CC[C@@H](CNC(=O)c1cc([N+](=O)[O-])ccc1[O-])C(=O)[O-] ZINC001595160440 979684595 /nfs/dbraw/zinc/68/45/95/979684595.db2.gz JRGYOVVCJCPGGI-ZETCQYMHSA-N -2 0 282.252 1.141 20 5 CDBDRL O=C([O-])C1(NC(=O)c2ccc([O-])c([N+](=O)[O-])c2)CCCC1 ZINC000577142299 317273121 /nfs/dbraw/zinc/27/31/21/317273121.db2.gz XUTLRDJIDGNDQK-UHFFFAOYSA-N -2 0 294.263 1.428 20 5 CDBDRL O=C([O-])CC(=O)Nc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC001601887861 1175052756 /nfs/dbraw/zinc/05/27/56/1175052756.db2.gz BJVMKJYSCYMDHL-UHFFFAOYSA-N -2 0 274.616 1.367 20 5 CDBDRL CC[C@H](CNC(=O)c1cc([O-])cc([N+](=O)[O-])c1)C(=O)[O-] ZINC001609919653 1165145738 /nfs/dbraw/zinc/14/57/38/1165145738.db2.gz IEYPJZFAXBWUFT-SSDOTTSWSA-N -2 0 282.252 1.141 20 5 CDBDRL O=[N+]([O-])c1c(F)cc(F)cc1NCCOP(=O)([O-])[O-] ZINC001168590893 919351836 /nfs/dbraw/zinc/35/18/36/919351836.db2.gz ANARBNDNFAPSDP-UHFFFAOYSA-N -2 0 298.138 1.394 20 5 CDBDRL Cc1c(C)c(NCCOP(=O)([O-])[O-])ncc1[N+](=O)[O-] ZINC001157791482 938546613 /nfs/dbraw/zinc/54/66/13/938546613.db2.gz PNNGEDQAHMADJB-UHFFFAOYSA-N -2 0 291.200 1.128 20 5 CDBDRL CC1(C)C[C@]1(C(=O)[O-])C(=O)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000595985786 343211755 /nfs/dbraw/zinc/21/17/55/343211755.db2.gz MBTYYSBXCXYRQU-CYBMUJFWSA-N -2 0 294.263 1.740 20 5 CDBDRL Cc1oncc1[N-]S(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000136495334 279838717 /nfs/dbraw/zinc/83/87/17/279838717.db2.gz JEPPJEXTSZCKCY-UHFFFAOYSA-N -2 0 299.264 1.398 20 5 CDBDRL O=C([O-])C1CCN(C(=O)c2cc([O-])cc([N+](=O)[O-])c2)CC1 ZINC000821510979 604365739 /nfs/dbraw/zinc/36/57/39/604365739.db2.gz VWEPUOHQTFWBJM-UHFFFAOYSA-N -2 0 294.263 1.237 20 5 CDBDRL CC(C)(CCNC(=O)c1ccc([N+](=O)[O-])cc1[O-])C(=O)[O-] ZINC001602943504 971913005 /nfs/dbraw/zinc/91/30/05/971913005.db2.gz UKYBUGWXFGTFLZ-UHFFFAOYSA-N -2 0 296.279 1.531 20 5 CDBDRL CC(C)(C(=O)[O-])C(=O)OCc1cc([O-])ccc1[N+](=O)[O-] ZINC001588616952 959519662 /nfs/dbraw/zinc/51/96/62/959519662.db2.gz JUFFBRACOPOZGC-UHFFFAOYSA-N -2 0 283.236 1.454 20 5 CDBDRL CC(C)[C@@H](CNC(=O)c1ccc([O-])c([N+](=O)[O-])c1)C(=O)[O-] ZINC000594461206 342912410 /nfs/dbraw/zinc/91/24/10/342912410.db2.gz YDHANAHJUNPQNQ-SECBINFHSA-N -2 0 296.279 1.387 20 5 CDBDRL CC(C)(CCNC(=O)c1ccc([O-])c([N+](=O)[O-])c1)C(=O)[O-] ZINC000424231294 246397489 /nfs/dbraw/zinc/39/74/89/246397489.db2.gz MXEVVZYPSFRSHX-UHFFFAOYSA-N -2 0 296.279 1.531 20 5 CDBDRL O=C([O-])[C@]1(F)CCN(Cc2cc([O-])ccc2[N+](=O)[O-])C1 ZINC001601716778 1174963632 /nfs/dbraw/zinc/96/36/32/1174963632.db2.gz GLTHRZPSBYJMER-LBPRGKRZSA-N -2 0 284.243 1.299 20 5 CDBDRL O=C([O-])[C@H]1CCCCN1C(=O)c1cccc([N+](=O)[O-])c1[O-] ZINC000821509078 597458427 /nfs/dbraw/zinc/45/84/27/597458427.db2.gz VDQPZZGZUBYQNZ-SNVBAGLBSA-N -2 0 294.263 1.380 20 5 CDBDRL