smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cc2c(ccn2-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c(N)c1 ZINC001176241843 794384612 /nfs/dbraw/zinc/38/46/12/794384612.db2.gz APISRSRIMYEMNV-UHFFFAOYSA-N -2 0 321.292 2.481 20 30 DEEDRL Cc1ccc(C#N)c([N-]S(=O)(=O)c2ccccc2C(=O)[O-])c1 ZINC001198730875 798384297 /nfs/dbraw/zinc/38/42/97/798384297.db2.gz ZCAATRDSZVVTSL-UHFFFAOYSA-N -2 0 316.338 2.366 20 30 DEEDRL O=C([O-])c1coc(C(=O)/C=C\c2ccc([O-])c([N+](=O)[O-])c2)c1 ZINC001610866190 1078088542 /nfs/dbraw/zinc/08/85/42/1078088542.db2.gz MAFWLNOADIWNQO-RQOWECAXSA-N -2 0 303.226 2.488 20 30 DEEDRL N#Cc1ccc(F)c(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)c1 ZINC001190650872 1091948406 /nfs/dbraw/zinc/94/84/06/1091948406.db2.gz NORIYVDXYKFFBY-UHFFFAOYSA-N -2 0 320.301 2.196 20 30 DEEDRL N#Cc1ccc(C(=O)[O-])nc1/C=C/c1ccc([N+](=O)[O-])c([O-])c1 ZINC000353783259 133001075 /nfs/dbraw/zinc/00/10/75/133001075.db2.gz 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C=C(C)C[C@H](NC(=O)c1ccc2oc(=S)[n-]c2c1)C(=O)[O-] ZINC001588547901 983621869 /nfs/dbraw/zinc/62/18/69/983621869.db2.gz ILHWBEBYFNWISO-JTQLQIEISA-N -2 0 306.343 2.266 20 30 DEEDRL O=C([O-])c1coc(/C=C/C(=O)c2ccc([O-])c([N+](=O)[O-])c2)c1 ZINC001602553595 1069674365 /nfs/dbraw/zinc/67/43/65/1069674365.db2.gz JUKFOTUFYHSGPL-DUXPYHPUSA-N -2 0 303.226 2.488 20 30 DEEDRL Cc1nnc(N=NC2CCC[C@H](CCCC(=O)[O-])C2)[n-]c1=O ZINC001600798160 1077273433 /nfs/dbraw/zinc/27/34/33/1077273433.db2.gz AIKXJLNKZQXSIT-SNVBAGLBSA-N -2 0 307.354 2.099 20 30 DEEDRL N#CC(C(=O)C1(c2ccccc2)CC1)=C([O-])c1ccc(C(=O)[O-])[nH]1 ZINC001608170568 1077602393 /nfs/dbraw/zinc/60/23/93/1077602393.db2.gz RVMPZOZHKUUBKX-LBPRGKRZSA-N -2 0 322.320 2.336 20 30 DEEDRL C#CC(C#C)Oc1cc(O)cc2oc3c(O)cccc3c(=O)c12 ZINC001234743776 1084203508 /nfs/dbraw/zinc/20/35/08/1084203508.db2.gz PWJDYUTXOGVQAR-UHFFFAOYSA-N -2 0 306.273 2.371 20 30 DEEDRL N#Cc1c([O-])csc1[N-]S(=O)(=O)c1ccc(F)cc1F ZINC001255997960 1143819962 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N#CCc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])cs2)cc1 ZINC000029967233 401860611 /nfs/dbraw/zinc/86/06/11/401860611.db2.gz INFZWZAMPJVWRM-UHFFFAOYSA-N -2 0 322.367 2.313 20 30 DEEDRL O=C([O-])CSCC/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000739857500 599884277 /nfs/dbraw/zinc/88/42/77/599884277.db2.gz KWKXZHPTRSIKIX-WLRTZDKTSA-N -2 0 318.738 2.191 20 30 DEEDRL N#Cc1ccc([O-])c(NC(=O)C2CCC(NC(=O)[O-])CC2)c1 ZINC000831137119 603949680 /nfs/dbraw/zinc/94/96/80/603949680.db2.gz RDAPIMRUQAQSNQ-UHFFFAOYSA-N -2 0 303.318 2.029 20 30 DEEDRL O=C([O-])c1cccc(NN=Cc2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000916255224 647851336 /nfs/dbraw/zinc/85/13/36/647851336.db2.gz KSKNWVNJNHRWEW-UHFFFAOYSA-N -2 0 301.258 2.445 20 30 DEEDRL