smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])n(C)c2)ccc1O ZINC000148139116 696874852 /nfs/dbraw/zinc/87/48/52/696874852.db2.gz QQOYNJHRWNDMMZ-UHFFFAOYSA-N -2 1 310.331 1.538 20 10 DDCDML O=C(NCCCC[P@](=O)([O-])O)c1cc(O)c([O-])c(Cl)c1 ZINC001193625373 746153187 /nfs/dbraw/zinc/15/31/87/746153187.db2.gz HOXAKMRYQDFCNH-UHFFFAOYSA-N -2 1 323.669 1.439 20 10 DDCDML O=C(CNc1cccc(S(=O)(=O)[O-])c1)c1ccc([O-])c(O)c1 ZINC001170323480 766252209 /nfs/dbraw/zinc/25/22/09/766252209.db2.gz ZAVYJRUBYTYBID-UHFFFAOYSA-N -2 1 323.326 1.639 20 10 DDCDML C[N@H+](CC(=O)[O-])Cc1c([O-])ccc(C(=O)c2ccccc2)c1[O-] ZINC000739632049 597054357 /nfs/dbraw/zinc/05/43/57/597054357.db2.gz MBUAZTCIOQGHCN-UHFFFAOYSA-N -2 1 315.325 1.845 20 10 DDCDML C[N@@H+](CC(=O)[O-])Cc1c([O-])ccc(C(=O)c2ccccc2)c1[O-] ZINC000739632049 597054359 /nfs/dbraw/zinc/05/43/59/597054359.db2.gz 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745304850 /nfs/dbraw/zinc/30/48/50/745304850.db2.gz KCTDGTCKOBMRNI-UHFFFAOYSA-N -2 1 318.152 1.679 20 10 DDCDML CC[C@@H](CNC(=O)NCc1cccc(Cl)c1[O-])C(=O)[O-] ZINC001263072135 900482256 /nfs/dbraw/zinc/48/22/56/900482256.db2.gz UZZDVIYTPRJKDY-QMMMGPOBSA-N -2 1 300.742 1.956 20 10 DDCDML COc1cc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)ccc1O ZINC000797819891 700025174 /nfs/dbraw/zinc/02/51/74/700025174.db2.gz VIBKWSKUGNCLTL-UHFFFAOYSA-N -2 1 323.326 1.900 20 10 DDCDML CCc1cc(O)ccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])n(C)c1 ZINC000790416373 699458020 /nfs/dbraw/zinc/45/80/20/699458020.db2.gz VNBQAXZLTGWYFV-UHFFFAOYSA-N -2 1 324.358 1.792 20 10 DDCDML COc1cc([N-]S(=O)(=O)c2ccccc2C(=O)[O-])ccc1O ZINC001198779367 747605495 /nfs/dbraw/zinc/60/54/95/747605495.db2.gz OMKYYSBWMNJGFR-UHFFFAOYSA-N -2 1 323.326 1.900 20 10 DDCDML COc1cc([N-]S(=O)(=O)c2c[nH]c(C(=O)[O-])c2)ccc1O ZINC000797820096 700025349 /nfs/dbraw/zinc/02/53/49/700025349.db2.gz GEVVVMHNPBHCEC-UHFFFAOYSA-N -2 1 312.303 1.228 20 10 DDCDML 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601389582 /nfs/dbraw/zinc/38/95/82/601389582.db2.gz OFZCMKRUZDTWCY-UHFFFAOYSA-N -2 1 315.753 1.781 20 10 DDCDML O=C(CNC(=O)c1c([O-])c(F)ccc1F)c1ccc([O-])c(O)c1 ZINC001192719957 745880124 /nfs/dbraw/zinc/88/01/24/745880124.db2.gz PULMEIZQYSSFMA-UHFFFAOYSA-N -2 1 323.251 1.694 20 10 DDCDML CNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000176956669 697407867 /nfs/dbraw/zinc/40/78/67/697407867.db2.gz RNKKKLSPVYYOKO-UHFFFAOYSA-N -2 1 312.372 1.614 20 10 DDCDML O=C([O-])c1ccc2c(C=C3SC(=S)[N-]C3=O)n[nH]c2c1 ZINC000765501818 701016360 /nfs/dbraw/zinc/01/63/60/701016360.db2.gz XGRHJSGGZZDZCY-WTKPLQERSA-N -2 1 305.340 1.750 20 10 DDCDML CCc1cc(O)ccc1[N-]S(=O)(=O)c1c[nH]c(C(=O)[O-])c1 ZINC000790415454 699458117 /nfs/dbraw/zinc/45/81/17/699458117.db2.gz GAJKQOJTUUKNRY-UHFFFAOYSA-N -2 1 310.331 1.782 20 10 DDCDML COC(=O)c1cc([O-])c(F)cc1[N-]S(=O)(=O)C[C@H](C)OC ZINC000830156727 706465809 /nfs/dbraw/zinc/46/58/09/706465809.db2.gz WWFHPPFQPMRXPC-ZETCQYMHSA-N -2 1 321.326 1.095 20 10 DDCDML 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