smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC[C@](CC(=O)[O-])(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000071606103 519120675 /nfs/dbraw/zinc/12/06/75/519120675.db2.gz IQLWGFSOSYCVLE-JOCHJYFZSA-N -2 0 395.411 3.399 40 30 GGEBRL C=CCc1cc(/C=N\c2ccc(O)c(C(=O)[O-])c2)cc(OC)c1OCC(=O)[O-] ZINC000408848186 527230185 /nfs/dbraw/zinc/23/01/85/527230185.db2.gz QFVSGRRAVXRPKP-FBHDLOMBSA-N -2 0 385.372 3.042 40 30 GGEBRL CCOc1cccc(C=NNc2ccc(Cl)c(C(=O)[O-])c2)c1OCC(=O)[O-] ZINC000409212368 528627101 /nfs/dbraw/zinc/62/71/01/528627101.db2.gz QNCGCUGLVKSNRC-UKWGHVSLSA-N -2 0 392.795 3.346 40 30 GGEBRL CN1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC1=Nc1cccc(C(=O)[O-])c1 ZINC000252642970 570419673 /nfs/dbraw/zinc/41/96/73/570419673.db2.gz ZSECGHCATMNBLV-YUJDFUAPSA-N -2 0 399.384 3.232 40 30 GGEBRL CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)CC2(CC(=O)[O-])CCCCC2)cc1 ZINC000024150634 570463496 /nfs/dbraw/zinc/46/34/96/570463496.db2.gz PGFVXTVWTYGVSW-UHFFFAOYSA-N -2 0 396.465 3.106 40 30 GGEBRL O=C([O-])c1ccccc1/C=N/c1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000100441142 231007199 /nfs/dbraw/zinc/00/71/99/231007199.db2.gz DJNCQUBYRICWSS-CIAFOILYSA-N -2 0 381.413 3.331 40 30 GGEBRL CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)CC2(C(=O)[O-])CCCCCC2)cc1 ZINC000012766275 571016113 /nfs/dbraw/zinc/01/61/13/571016113.db2.gz KQRRDSWTAOGXKE-UHFFFAOYSA-N -2 0 396.465 3.106 40 30 GGEBRL CN1C/C(=C\c2ccc(C(=O)[O-])cc2)C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)C1 ZINC000001616596 209333550 /nfs/dbraw/zinc/33/35/50/209333550.db2.gz XGQLCAXJLKEWEU-OMYAATJGSA-N -2 0 377.396 3.065 40 30 GGEBRL C=CC[C@@](CC(=O)[O-])(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000055168224 519110106 /nfs/dbraw/zinc/11/01/06/519110106.db2.gz IQLWGFSOSYCVLE-QFIPXVFZSA-N -2 0 395.411 3.399 40 30 GGEBRL O=C([O-])c1cc(/N=C\c2cc(Br)cc([N+](=O)[O-])c2[O-])ccc1O ZINC000409097218 534541398 /nfs/dbraw/zinc/54/13/98/534541398.db2.gz NFDLOPOOZOEGMV-SOFYXZRVSA-N -2 0 381.138 3.217 40 30 GGEBRL CN(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2ccccc2OCC(=O)[O-])cc1 ZINC000005810216 570457903 /nfs/dbraw/zinc/45/79/03/570457903.db2.gz IYPYRCDTDVONRN-RGVLZGJSSA-N -2 0 397.460 3.019 40 30 GGEBRL CN1C/C(=C/c2ccc(C(=O)[O-])cc2)C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)C1 ZINC000031818583 570506189 /nfs/dbraw/zinc/50/61/89/570506189.db2.gz XGQLCAXJLKEWEU-BJPQZVBLSA-N -2 0 377.396 3.065 40 30 GGEBRL O=C([O-])c1cc(/N=C\c2cc([N+](=O)[O-])cc(Br)c2[O-])ccc1O ZINC000409069709 534540838 /nfs/dbraw/zinc/54/08/38/534540838.db2.gz VLWYMQLRWJIBJF-SOFYXZRVSA-N -2 0 381.138 3.217 40 30 GGEBRL C=CCc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc(OCC)c1OCC ZINC000409346497 527229234 /nfs/dbraw/zinc/22/92/34/527229234.db2.gz LBUDSCOLHAXWFI-HJWRWDBZSA-N -2 0 387.392 3.492 40 30 GGEBRL CC(C)(C)C1=CC(=C(P(=O)([O-])[O-])[P@@](=O)([O-])O)C=C(C(C)(C)C)C1=O ZINC000001626570 564185406 /nfs/dbraw/zinc/18/54/06/564185406.db2.gz WQKKAUBHJNKRLT-UHFFFAOYSA-N -3 0 378.298 3.081 40 30 GGEBRL O=C([O-])c1ccc(/C=N/c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1 ZINC000100444319 231007187 /nfs/dbraw/zinc/00/71/87/231007187.db2.gz IJFMSRUHBWFAIC-CIAFOILYSA-N -2 0 381.413 3.331 40 30 GGEBRL CN1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC1=Nc1ccc(C(=O)[O-])cc1 ZINC000408961430 530039657 /nfs/dbraw/zinc/03/96/57/530039657.db2.gz CEUWTUBSAMQNBY-VHEPSXJQSA-N -2 0 399.384 3.232 40 30 GGEBRL O=C([O-])c1ccccc1N=Nc1c(=O)n(-c2ccccc2)[n-]c1C(F)(F)F ZINC000018996314 207099032 /nfs/dbraw/zinc/09/90/32/207099032.db2.gz ZKXPJFPSLGWBGU-XKZIYDEJSA-N -2 0 376.294 3.118 40 30 GGEBRL C/C(=C\C(=O)c1c([O-])c2ccccc2n(C)c1=O)Nc1ccc(C(=O)[O-])cc1 ZINC000101153913 208386717 /nfs/dbraw/zinc/38/67/17/208386717.db2.gz HJXUSPHVWHKCNS-VAWYXSNFSA-N -2 0 378.384 3.141 40 30 GGEBRL C/C(=C\C(=O)c1c([O-])c2ccccc2n(C)c1=O)Nc1ccccc1C(=O)[O-] ZINC000101153915 208387978 /nfs/dbraw/zinc/38/79/78/208387978.db2.gz YBNUXNLOZYWHFU-VAWYXSNFSA-N -2 0 378.384 3.141 40 30 GGEBRL CCn1c2ccccc2c([O-])c(/C(C)=N/c2ccccc2S(=O)(=O)[O-])c1=O ZINC000004273453 570364553 /nfs/dbraw/zinc/36/45/53/570364553.db2.gz NOJHCINFNLDBSP-UDWIEESQSA-N -2 0 386.429 3.114 40 30 GGEBRL C=CCc1cc(/C=N/Cc2ccc(C(=O)[O-])cc2)cc(OC)c1OCC(=O)[O-] ZINC000059678534 570660972 /nfs/dbraw/zinc/66/09/72/570660972.db2.gz KLQIKGTYOTVNKS-WSDLNYQXSA-N -2 0 383.400 3.204 40 30 GGEBRL COc1cccc(/C(CC(=O)[O-])=N\CCc2c[nH]c3ccccc23)c1C(=O)[O-] ZINC000017158884 525756841 /nfs/dbraw/zinc/75/68/41/525756841.db2.gz WPCPIRGKWXAMTC-XLNRJJMWSA-N -2 0 380.400 3.381 40 30 GGEBRL COc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])ccc1OCC(=O)[O-] ZINC000035105168 570281208 /nfs/dbraw/zinc/28/12/08/570281208.db2.gz VLPFPFYWIUMDRO-IWFHXNARSA-N -2 0 390.442 3.033 40 30 GGEBRL COc1cccc(/C(CC(=O)[O-])=N/CCc2c[nH]c3ccccc23)c1C(=O)[O-] ZINC000005479695 570441634 /nfs/dbraw/zinc/44/16/34/570441634.db2.gz WPCPIRGKWXAMTC-OQKWZONESA-N -2 0 380.400 3.381 40 30 GGEBRL C=CCc1cc(/C=N/c2cc([N+](=O)[O-])ccc2[O-])cc(OC)c1OCC(=O)[O-] ZINC000059247996 570652704 /nfs/dbraw/zinc/65/27/04/570652704.db2.gz OXQOVTJRBAHEIU-KEBDBYFISA-N -2 0 386.360 3.252 40 30 GGEBRL CC(=O)[N-]S(=O)(=O)c1ccc(/N=C\c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000104168948 564953952 /nfs/dbraw/zinc/95/39/52/564953952.db2.gz GAISZMMQCBVPEY-LSCVHKIXSA-N -2 0 387.244 3.274 40 30 GGEBRL CN1C/C(=C\c2ccc(C(=O)[O-])cc2)C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)C1 ZINC000031818588 570506431 /nfs/dbraw/zinc/50/64/31/570506431.db2.gz XGQLCAXJLKEWEU-XOBNHNQQSA-N -2 0 377.396 3.065 40 30 GGEBRL COc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])ccc1OCC(=O)[O-] ZINC000139405922 1417458853 /nfs/dbraw/zinc/45/88/53/1417458853.db2.gz VLPFPFYWIUMDRO-OXPJSJFTSA-N -2 0 390.442 3.033 40 30 GGEBRL