smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(O)c(/C=N\c2ccc(Cl)cc2Cl)c1 ZINC000083328016 185222213 /nfs/dbraw/zinc/22/22/13/185222213.db2.gz KXCWXFMRPXZNMY-APSNUPSMSA-N 0 2 311.124 4.358 40 30 DIEBLN CC(C)O/N=C\c1cc(NC(=S)OC(C)C)ccc1Cl ZINC000005811951 181285467 /nfs/dbraw/zinc/28/54/67/181285467.db2.gz PAALNFGWMCOSOL-PXNMLYILSA-N 0 2 314.838 4.221 40 30 DIEBLN O=C1c2ccccc2C(=O)C1=Cc1cc(Cl)cc(Cl)c1O ZINC000016524283 182048583 /nfs/dbraw/zinc/04/85/83/182048583.db2.gz QARCZBPHZHNACA-UHFFFAOYSA-N 0 2 319.143 4.162 40 30 DIEBLN O=C(/C=C\c1ccccc1)c1cc(Br)ccc1O ZINC000017315903 182083070 /nfs/dbraw/zinc/08/30/70/182083070.db2.gz JPVAYWFGQZDOGG-VURMDHGXSA-N 0 2 303.155 4.051 40 30 DIEBLN CC(C)COc1ccccc1/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000003084898 563941965 /nfs/dbraw/zinc/94/19/65/563941965.db2.gz UGQQOLKMSKHSKB-VCHYOVAHSA-N 0 2 314.341 4.086 40 30 DIEBLN O=[N+]([O-])c1cccc(/C=N\c2ccc(Cl)cc2Cl)c1O ZINC000409074811 257223575 /nfs/dbraw/zinc/22/35/75/257223575.db2.gz RXBYNVSRRCMWTH-APSNUPSMSA-N 0 2 311.124 4.358 40 30 DIEBLN O=[N+]([O-])c1cc(/C=N\c2ccc(Cl)cc2Cl)ccc1O ZINC000408904835 257225829 /nfs/dbraw/zinc/22/58/29/257225829.db2.gz PGEKUTXBBGYIOJ-APSNUPSMSA-N 0 2 311.124 4.358 40 30 DIEBLN Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)o1 ZINC000055175273 563662383 /nfs/dbraw/zinc/66/23/83/563662383.db2.gz NUTXAABXFUTBPV-UHFFFAOYSA-N 0 2 310.740 4.135 40 30 DIEBLN O=[N+]([O-])c1ccc(O)c(/C=N\c2cccc(Cl)c2Cl)c1 ZINC000083328006 185222148 /nfs/dbraw/zinc/22/21/48/185222148.db2.gz HPCMVERCUQUVGJ-APSNUPSMSA-N 0 2 311.124 4.358 40 30 DIEBLN COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc([N+](=O)[O-])c1O ZINC000409213453 257220787 /nfs/dbraw/zinc/22/07/87/257220787.db2.gz VLUFBHIZYZMCGA-CAOOACKPSA-N 0 2 320.732 4.021 40 30 DIEBLN O/N=C\c1c(Oc2nc(Cl)ncc2F)ccc2ccccc21 ZINC000409062745 257223634 /nfs/dbraw/zinc/22/36/34/257223634.db2.gz AECJTEUOBNYNDN-GXHLCREISA-N 0 2 317.707 4.023 40 30 DIEBLN O=[N+]([O-])c1cc(/C=N\c2ccc(Cl)c(Cl)c2)ccc1O ZINC000408963090 257225390 /nfs/dbraw/zinc/22/53/90/257225390.db2.gz MLBAZPOGOKTORG-APSNUPSMSA-N 0 2 311.124 4.358 40 30 DIEBLN CC1(C)c2c(Cl)c(O)c(Cl)cc2N=C2C=CC(=O)C=C21 ZINC000033369591 563445797 /nfs/dbraw/zinc/44/57/97/563445797.db2.gz BRDJPCFGLMKJRU-UHFFFAOYSA-N 0 2 308.164 4.128 40 30 DIEBLN O=C1c2ccccc2SC1C=Nc1cccc2nsnc21 ZINC000000296334 563237163 /nfs/dbraw/zinc/23/71/63/563237163.db2.gz VETDUKHFZXRPST-LZYBPNLTSA-N 0 2 311.391 4.362 40 30 DIEBLN Oc1c(C=Nc2cccc3nsnc32)sc2ccccc12 ZINC000000296334 563237165 /nfs/dbraw/zinc/23/71/65/563237165.db2.gz VETDUKHFZXRPST-LZYBPNLTSA-N 0 2 311.391 4.362 40 30 DIEBLN N=C1SC(=Cc2ccccc2Cl)C(O)=C1c1nccs1 ZINC000033407483 563924531 /nfs/dbraw/zinc/92/45/31/563924531.db2.gz JDDCZOAVLWSMPO-YHXJBOQGSA-N 0 2 320.826 4.214 40 30 DIEBLN C=CCn1c(=O)c2c(-c3ccc(C)o3)csc2[nH]c1=S ZINC000239432860 1039316471 /nfs/dbraw/zinc/31/64/71/1039316471.db2.gz WRFBBUIKNRPDAI-UHFFFAOYSA-N 0 2 304.396 4.287 40 30 DIEBLN Cc1cc(O)c(C(C)C)cc1/N=C\c1cc([N+](=O)[O-])ccc1O ZINC000017289629 182081142 /nfs/dbraw/zinc/08/11/42/182081142.db2.gz ROSPJCSOKYZZKR-NVMNQCDNSA-N 0 2 314.341 4.188 40 30 DIEBLN COc1cc(/C=N/c2cccc(Cl)c2C)cc([N+](=O)[O-])c1O ZINC000008277783 563922271 /nfs/dbraw/zinc/92/22/71/563922271.db2.gz ZBSMQRIOFCUZAC-CAOOACKPSA-N 0 2 320.732 4.021 40 30 DIEBLN Cc1cc(O)c(C(C)C)cc1/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000001665703 563290099 /nfs/dbraw/zinc/29/00/99/563290099.db2.gz ROSPJCSOKYZZKR-GIJQJNRQSA-N 0 2 314.341 4.188 40 30 DIEBLN CCOc1cc(/C=N/c2ccc(CC)cc2)cc([N+](=O)[O-])c1O ZINC000008084438 563922141 /nfs/dbraw/zinc/92/21/41/563922141.db2.gz PRWYDGZJGHQPLD-WOJGMQOQSA-N 0 2 314.341 4.012 40 30 DIEBLN CCCCCCCCCCC(=O)C(=O)c1ccc(O)cc1O ZINC000001563306 568412144 /nfs/dbraw/zinc/41/21/44/568412144.db2.gz PVDXAIKBCAWQJZ-UHFFFAOYSA-N 0 2 306.402 4.380 40 30 DIEBLN O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc2ccccc2c1O ZINC000005518421 181252503 /nfs/dbraw/zinc/25/25/03/181252503.db2.gz JALZPTHFPCBWAX-DHZHZOJOSA-N 0 2 319.316 4.350 40 30 DIEBLN Fc1ccc(NC(=S)SCc2ccc3c(c2)OCO3)cc1 ZINC000006512120 563332350 /nfs/dbraw/zinc/33/23/50/563332350.db2.gz ALASGWXHFKGQCQ-UHFFFAOYSA-N 0 2 321.398 4.405 40 30 DIEBLN CC(C)(C)c1ccc(O)c(/N=C/c2cccc([N+](=O)[O-])c2O)c1 ZINC000013548824 563660586 /nfs/dbraw/zinc/66/05/86/563660586.db2.gz TVYDDNMELVAGPH-VCHYOVAHSA-N 0 2 314.341 4.054 40 30 DIEBLN CCOc1cc(/C=N/c2cc(C)ccc2C)cc([N+](=O)[O-])c1O ZINC000006958981 563921735 /nfs/dbraw/zinc/92/17/35/563921735.db2.gz XJXYQCSSHABDEN-VCHYOVAHSA-N 0 2 314.341 4.067 40 30 DIEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc(C(F)(F)F)c2)c1 ZINC000003151478 563942511 /nfs/dbraw/zinc/94/25/11/563942511.db2.gz UZAUIUCNFFYUQN-QGMBQPNBSA-N 0 2 310.231 4.070 40 30 DIEBLN COc1cc(/C=N/c2cc(Cl)ccc2C)cc([N+](=O)[O-])c1O ZINC000409215847 257220834 /nfs/dbraw/zinc/22/08/34/257220834.db2.gz BQMPDCRVYUAUIT-CAOOACKPSA-N 0 2 320.732 4.021 40 30 DIEBLN CCOC(=O)c1ccccc1NC(C)=CC(=O)c1ccc(C)cc1 ZINC000032100397 182634615 /nfs/dbraw/zinc/63/46/15/182634615.db2.gz MSKPBRUDRWTUPV-FYWRMAATSA-N 0 2 323.392 4.370 40 30 DIEBLN O=[N+]([O-])c1cccc(/C=N\c2cccc(Cl)c2Cl)c1O ZINC000039360897 183017095 /nfs/dbraw/zinc/01/70/95/183017095.db2.gz KJNAQGYFBYXTDC-APSNUPSMSA-N 0 2 311.124 4.358 40 30 DIEBLN CCCCCCCC(=NO)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000100934085 256567086 /nfs/dbraw/zinc/56/70/86/256567086.db2.gz SYJGXPPOIRBSSA-CAPFRKAQSA-N 0 2 315.417 4.425 40 30 DIEBLN CCOc1cc(/C=N/c2ccc(C)cc2C)cc([N+](=O)[O-])c1O ZINC000006959009 563921798 /nfs/dbraw/zinc/92/17/98/563921798.db2.gz NAQKEPSPWMXAKN-VCHYOVAHSA-N 0 2 314.341 4.067 40 30 DIEBLN CCOc1cc(/C=N/c2cccc(C)c2C)cc([N+](=O)[O-])c1O ZINC000006959015 563921831 /nfs/dbraw/zinc/92/18/31/563921831.db2.gz JWPJQCBDKHEMKI-VCHYOVAHSA-N 0 2 314.341 4.067 40 30 DIEBLN N=C1SC(=Cc2ccc(Cl)cc2)C(O)=C1c1nccs1 ZINC000137822911 563924601 /nfs/dbraw/zinc/92/46/01/563924601.db2.gz QYGHHOGJFUFDOL-AAZDMDIYSA-N 0 2 320.826 4.214 40 30 DIEBLN O=C(/C=C/c1ccccc1)c1cc(Br)ccc1O ZINC000004277065 181091742 /nfs/dbraw/zinc/09/17/42/181091742.db2.gz JPVAYWFGQZDOGG-SOFGYWHQSA-N 0 2 303.155 4.051 40 30 DIEBLN CC(C)(C)c1ccc(O)c(/N=C/c2cc([N+](=O)[O-])ccc2O)c1 ZINC000000345209 563607332 /nfs/dbraw/zinc/60/73/32/563607332.db2.gz DKAWSFZJBGSFOS-VCHYOVAHSA-N 0 2 314.341 4.054 40 30 DIEBLN CC[C@H](C)c1ccc(O)c(/N=C/c2cccc([N+](=O)[O-])c2O)c1 ZINC000013548817 563660299 /nfs/dbraw/zinc/66/02/99/563660299.db2.gz FVDIWTPNMYNBKW-HPAYWCODSA-N 0 2 314.341 4.270 40 30 DIEBLN CC[C@@H](C)c1ccc(O)c(/N=C/c2cccc([N+](=O)[O-])c2O)c1 ZINC000013548814 563660332 /nfs/dbraw/zinc/66/03/32/563660332.db2.gz FVDIWTPNMYNBKW-VDCVXVNISA-N 0 2 314.341 4.270 40 30 DIEBLN O=[N+]([O-])c1ccc(OCc2cccc3ccccc32)c(/C=N\O)c1 ZINC000216854123 336390546 /nfs/dbraw/zinc/39/05/46/336390546.db2.gz IQVDHVIDURBOIB-ODLFYWEKSA-N 0 2 322.320 4.135 40 30 DIEBLN O=C(/C=C/c1ccc2ccccc2n1)c1cc(Cl)ccc1O ZINC000013154278 563379383 /nfs/dbraw/zinc/37/93/83/563379383.db2.gz MOGBASXXMDTQMD-CSKARUKUSA-N 0 2 309.752 4.490 40 30 DIEBLN CCn1c2ccccc2c(O)c(/C(C)=N/c2ccc(C)cc2)c1=O ZINC000101513748 563850751 /nfs/dbraw/zinc/85/07/51/563850751.db2.gz QYHRQJGYUCCNPD-KGENOOAVSA-N 0 2 320.392 4.176 40 30 DIEBLN N=C1SC(=Cc2ccc(Cl)cc2)C(O)=C1c1nccs1 ZINC000107595147 563924617 /nfs/dbraw/zinc/92/46/17/563924617.db2.gz QYGHHOGJFUFDOL-YHXJBOQGSA-N 0 2 320.826 4.214 40 30 DIEBLN CC(C)(C)c1ccc(/N=C/c2cccc([N+](=O)[O-])c2O)c(O)c1 ZINC000005726734 181277213 /nfs/dbraw/zinc/27/72/13/181277213.db2.gz DMJCLBUUEWHLAA-VCHYOVAHSA-N 0 2 314.341 4.054 40 30 DIEBLN CC(C)O/N=C/c1cc(NC(=S)OC(C)C)ccc1Cl ZINC000005732734 181278564 /nfs/dbraw/zinc/27/85/64/181278564.db2.gz PAALNFGWMCOSOL-LZYBPNLTSA-N 0 2 314.838 4.221 40 30 DIEBLN CN(C)c1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1 ZINC000004366261 181102771 /nfs/dbraw/zinc/10/27/71/181102771.db2.gz ZTYHXBUDOSNOCB-WEVVVXLNSA-N 0 2 301.773 4.008 40 30 DIEBLN CN(C)c1ccc(/C=C\C(=O)c2cc(Cl)ccc2O)cc1 ZINC000008581435 563348125 /nfs/dbraw/zinc/34/81/25/563348125.db2.gz ZTYHXBUDOSNOCB-UITAMQMPSA-N 0 2 301.773 4.008 40 30 DIEBLN O=[N+]([O-])c1ccc(O)c(/C=N\c2ccc(Cl)c(Cl)c2)c1 ZINC000033246334 563444886 /nfs/dbraw/zinc/44/48/86/563444886.db2.gz HTIISGMTWVEDGR-APSNUPSMSA-N 0 2 311.124 4.358 40 30 DIEBLN N=C1SC(=Cc2ccccc2Cl)C(O)=C1c1nccs1 ZINC000136465535 563616169 /nfs/dbraw/zinc/61/61/69/563616169.db2.gz JDDCZOAVLWSMPO-AAZDMDIYSA-N 0 2 320.826 4.214 40 30 DIEBLN O=[N+]([O-])c1cc(/C=N\c2ccc3c4c(cccc42)CC3)ccc1O ZINC000059520206 563772562 /nfs/dbraw/zinc/77/25/62/563772562.db2.gz SALDQLUDNGJDLE-JAIQZWGSSA-N 0 2 318.332 4.303 40 30 DIEBLN O=[N+]([O-])c1cc(/C=N\c2cccc(Cl)c2Cl)ccc1O ZINC000408904779 257225957 /nfs/dbraw/zinc/22/59/57/257225957.db2.gz ONCAKDKBVICNMG-APSNUPSMSA-N 0 2 311.124 4.358 40 30 DIEBLN O=[N+]([O-])c1cccc(/C=N\c2ccc(Cl)c(Cl)c2)c1O ZINC000103300855 563636087 /nfs/dbraw/zinc/63/60/87/563636087.db2.gz FKZGJMZKVZVWQK-APSNUPSMSA-N 0 2 311.124 4.358 40 30 DIEBLN CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc([N+](=O)[O-])c1O ZINC000006958990 563921801 /nfs/dbraw/zinc/92/18/01/563921801.db2.gz ZERXDIHZAYGRIV-VCHYOVAHSA-N 0 2 314.341 4.067 40 30 DIEBLN