smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCN(CC(=O)[O-])C(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000262296357 190052174 /nfs/dbraw/zinc/05/21/74/190052174.db2.gz OXLANEZGVCBNOG-UHFFFAOYSA-N -1 2 282.252 1.237 20 5 CDBDLM O=[N+]([O-])c1cc(-c2nnc([C@@H]3CCOC3)o2)c([O-])cc1O ZINC001255616993 948032807 /nfs/dbraw/zinc/03/28/07/948032807.db2.gz LFNIFHGLDCODLX-ZCFIWIBFSA-N -1 2 293.235 1.560 20 5 CDBDLM CC[C@@H](CNC(=O)c1cc(O)ccc1[N+](=O)[O-])C(=O)[O-] ZINC001595159551 979676274 /nfs/dbraw/zinc/67/62/74/979676274.db2.gz ZNGLFQPWLSIVNH-ZETCQYMHSA-N -1 2 282.252 1.141 20 5 CDBDLM C[C@H]1[C@@H](NC(=O)c2cc(O)ccc2[N+](=O)[O-])CCC[N@@H+]1C ZINC000354621748 375733889 /nfs/dbraw/zinc/73/38/89/375733889.db2.gz YTJHRKMULTZRHW-CABZTGNLSA-N -1 2 293.323 1.513 20 5 CDBDLM CC[C@@H](C(=O)[O-])N(C)C(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000593925358 342852520 /nfs/dbraw/zinc/85/25/20/342852520.db2.gz 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O=C([O-])c1ccc(NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])s1 ZINC001602379027 1175228233 /nfs/dbraw/zinc/22/82/33/1175228233.db2.gz FNESNYUGGMNPRU-RFZPGFLSSA-N -1 2 256.239 1.050 20 5 CDBDLM O=C([O-])CCCCNC(=O)c1ccc([N+](=O)[O-])cc1O ZINC001595044838 951439181 /nfs/dbraw/zinc/43/91/81/951439181.db2.gz UAYCQHZJVUGMJM-UHFFFAOYSA-N -1 2 282.252 1.285 20 5 CDBDLM Cc1cc(C(=O)[O-])c(NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])s1 ZINC001600104522 1174363953 /nfs/dbraw/zinc/36/39/53/1174363953.db2.gz WKBYEYSNZJYQRT-IYSWYEEDSA-N -1 2 270.266 1.358 20 5 CDBDLM O=C([O-])c1ccc(Nc2nnco2)cc1[N+](=O)[O-] ZINC001174502484 913203789 /nfs/dbraw/zinc/20/37/89/913203789.db2.gz QKJJBCDGGOIUJA-UHFFFAOYSA-N -1 2 250.170 1.420 20 5 CDBDLM C[C@]1(C(=O)[O-])CCN(C(=O)c2ccc([N+](=O)[O-])cc2O)C1 ZINC001589196699 956616800 /nfs/dbraw/zinc/61/68/00/956616800.db2.gz NHLXFPICLDMEQJ-ZDUSSCGKSA-N -1 2 294.263 1.237 20 5 CDBDLM O=C([O-])CCCCCNC(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000343922537 152354026 /nfs/dbraw/zinc/35/40/26/152354026.db2.gz FTWPTXLOCAZZRT-UHFFFAOYSA-N -1 2 296.279 1.675 20 5 CDBDLM O=C([O-])C1CCN(C(=O)c2cc(O)ccc2[N+](=O)[O-])CC1 ZINC001601824874 971057031 /nfs/dbraw/zinc/05/70/31/971057031.db2.gz NNKPRRXPMKADCC-UHFFFAOYSA-N -1 2 294.263 1.237 20 5 CDBDLM CC[C@H](CNC(=O)c1ccc([N+](=O)[O-])cc1O)C(=O)[O-] ZINC001573804051 960837334 /nfs/dbraw/zinc/83/73/34/960837334.db2.gz KVKGZJLFCWTTNS-SSDOTTSWSA-N -1 2 282.252 1.141 20 5 CDBDLM CC(C)[C@@H]1CN(C(=O)c2ccc([N+](=O)[O-])cc2O)CC[NH2+]1 ZINC000598569095 343831702 /nfs/dbraw/zinc/83/17/02/343831702.db2.gz ABBHNBCAIBGRLW-LBPRGKRZSA-N -1 2 293.323 1.370 20 5 CDBDLM CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)C(=O)[O-] ZINC001588950305 962567908 /nfs/dbraw/zinc/56/79/08/962567908.db2.gz YBYWRBBIFNGWTP-SNVBAGLBSA-N -1 2 282.252 1.139 20 5 CDBDLM C[C@H]1[C@H](C)[N@@H+](C)CCN1Cc1cc(O)ccc1[N+](=O)[O-] ZINC000339064459 359283274 /nfs/dbraw/zinc/28/32/74/359283274.db2.gz GNBWMKOPSASZMO-QWRGUYRKSA-N -1 2 279.340 1.825 20 5 CDBDLM CN(C(=O)c1ccc([N+](=O)[O-])cc1O)C(C)(C)C(=O)[O-] ZINC001610094978 1165214822 /nfs/dbraw/zinc/21/48/22/1165214822.db2.gz GBVSVFKRBZQQLF-UHFFFAOYSA-N -1 2 282.252 1.236 20 5 CDBDLM CC[C@H](C(=O)[O-])N(C)C(=O)c1ccc([N+](=O)[O-])cc1O ZINC001589437907 954694791 /nfs/dbraw/zinc/69/47/91/954694791.db2.gz QSSIECGXMVXQFF-SECBINFHSA-N -1 2 282.252 1.236 20 5 CDBDLM CCCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)C(=O)[O-] ZINC001605243257 1163500060 /nfs/dbraw/zinc/50/00/60/1163500060.db2.gz PBIFANBNTQNVJU-JTQLQIEISA-N -1 2 296.279 1.674 20 5 CDBDLM CCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)C(=O)[O-] ZINC001596020260 1174224801 /nfs/dbraw/zinc/22/48/01/1174224801.db2.gz MRWMGBKFXXQUKS-VIFPVBQESA-N -1 2 282.252 1.284 20 5 CDBDLM Cc1cc(-n2cc[nH+]c2)c(-c2nn[nH]n2)cc1[N+](=O)[O-] ZINC001591903432 1173743541 /nfs/dbraw/zinc/74/35/41/1173743541.db2.gz LDWVAOSXZOLRDF-UHFFFAOYSA-N -1 2 271.240 1.269 20 5 CDBDLM CC(C)[C@H](CNC(=O)c1ccc([N+](=O)[O-])c(O)c1)C(=O)[O-] ZINC000594459722 342912181 /nfs/dbraw/zinc/91/21/81/342912181.db2.gz DJEAEEXIOFUADG-VIFPVBQESA-N -1 2 296.279 1.387 20 5 CDBDLM O=C(N=c1nc2ccccn2[nH]1)c1ccc([N+](=O)[O-])cc1[O-] ZINC000614269444 348050530 /nfs/dbraw/zinc/05/05/30/348050530.db2.gz MHLOEFQSVQBDHT-UHFFFAOYSA-N -1 2 299.246 1.017 20 5 CDBDLM O=[N+]([O-])C[C@@H](Oc1nc2nc[nH]c2c(=S)[nH]1)C1CC1 ZINC001226787298 942072204 /nfs/dbraw/zinc/07/22/04/942072204.db2.gz XCDDBAXSWQZRIH-ZCFIWIBFSA-N -1 2 281.297 1.076 20 5 CDBDLM C[C@@H]1CC[N@H+](C)CCN1C(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000354947448 360326690 /nfs/dbraw/zinc/32/66/90/360326690.db2.gz GIWCMFPSCKUOQB-SNVBAGLBSA-N -1 2 293.323 1.467 20 5 CDBDLM CC(C)CON=c1[nH]ccc(-c2nnn[n-]2)c1[N+](=O)[O-] ZINC001589647513 1173165899 /nfs/dbraw/zinc/16/58/99/1173165899.db2.gz XDWDPLRZACZKGN-UHFFFAOYSA-N -1 2 279.260 1.169 20 5 CDBDLM O=C([O-])CN(CC1CC1)C(=O)c1cc(O)ccc1[N+](=O)[O-] ZINC001606226303 1163820623 /nfs/dbraw/zinc/82/06/23/1163820623.db2.gz WQRKRRBNWJECPC-UHFFFAOYSA-N -1 2 294.263 1.237 20 5 CDBDLM C[C@H](/C=C\C(=O)[O-])NC(=O)c1ccc([N+](=O)[O-])cc1O ZINC001604062861 1175741520 /nfs/dbraw/zinc/74/15/20/1175741520.db2.gz YIQRBUBBVDKKMC-BIPIGHIPSA-N -1 2 280.236 1.060 20 5 CDBDLM C[C@H](O[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1O)C(=O)[O-] ZINC000421807484 374333481 /nfs/dbraw/zinc/33/34/81/374333481.db2.gz ORKYHXHGCKLYGT-BQBZGAKWSA-N -1 2 298.251 1.117 20 5 CDBDLM O=C(/N=c1\[n-]nc2ccccn21)c1ccc([N+](=O)[O-])c(O)c1 ZINC000030691967 375652047 /nfs/dbraw/zinc/65/20/47/375652047.db2.gz VQCLZKVXEIIPEJ-UHFFFAOYSA-N -1 2 299.246 1.017 20 5 CDBDLM C[C@@H](/C=C/C(=O)[O-])NC(=O)c1ccc([N+](=O)[O-])cc1O ZINC001604062862 1175741770 /nfs/dbraw/zinc/74/17/70/1175741770.db2.gz YIQRBUBBVDKKMC-KNQJERJVSA-N -1 2 280.236 1.060 20 5 CDBDLM C[C@@H](O[C@@H](C)C(=O)[O-])C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000421807487 374334750 /nfs/dbraw/zinc/33/47/50/374334750.db2.gz ORKYHXHGCKLYGT-RQJHMYQMSA-N -1 2 298.251 1.117 20 5 CDBDLM CCC[C@](C)(NC(=O)c1ccc([N+](=O)[O-])cc1O)C(=O)[O-] ZINC001609952849 1165161649 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1.596 20 5 CDBDLM O=C([O-])[C@H]1CCCN(C(=O)c2cc(O)ccc2[N+](=O)[O-])C1 ZINC001602211931 1175167966 /nfs/dbraw/zinc/16/79/66/1175167966.db2.gz DDJRQVKLACRWDF-QMMMGPOBSA-N -1 2 294.263 1.237 20 5 CDBDLM O=C([O-])c1cnc(N(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C2CC2)s1 ZINC001602525524 1175272662 /nfs/dbraw/zinc/27/26/62/1175272662.db2.gz RCWNQKWLIVVHQZ-RNFRBKRXSA-N -1 2 297.292 1.002 20 5 CDBDLM CCCC[C@@H](NC(=O)c1cc(O)ccc1[N+](=O)[O-])C(=O)[O-] ZINC001595636819 981922698 /nfs/dbraw/zinc/92/26/98/981922698.db2.gz SSCADJDXBGHJLC-SNVBAGLBSA-N -1 2 296.279 1.674 20 5 CDBDLM O=C(N=c1nc2ccccn2[n-]1)c1cc(O)ccc1[N+](=O)[O-] ZINC000588661296 342218429 /nfs/dbraw/zinc/21/84/29/342218429.db2.gz KPWVDCZWQSEMEA-UHFFFAOYSA-N -1 2 299.246 1.017 20 5 CDBDLM CC[C@H](C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)C(=O)[O-] ZINC001610052552 1165196643 /nfs/dbraw/zinc/19/66/43/1165196643.db2.gz BCIDJWRSMMISGZ-CPCISQLKSA-N -1 2 296.279 1.530 20 5 CDBDLM C[C@@H]1[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2O)CCC[N@@H+]1C 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