smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(O)c(CN2C[C@@H](C)O[C@H](C)C2)cc1C ZINC000040161116 178196386 /nfs/dbraw/zinc/19/63/86/178196386.db2.gz CRRXWCIQLGBUMC-CHWSQXEVSA-N 0 3 249.354 2.618 50 10 BFCAHN CCCC[N@H+](C)Cc1cccc(OC)c1[O-] ZINC000004680136 343951095 /nfs/dbraw/zinc/95/10/95/343951095.db2.gz GXTGMBOFIIYYBP-UHFFFAOYSA-N 0 3 223.316 2.633 50 10 BFCAHN CCCC[N@@H+](C)Cc1cccc(OC)c1[O-] ZINC000004680136 343951097 /nfs/dbraw/zinc/95/10/97/343951097.db2.gz GXTGMBOFIIYYBP-UHFFFAOYSA-N 0 3 223.316 2.633 50 10 BFCAHN COc1cccc(C[NH2+]Cc2ccccc2)c1[O-] ZINC000004795874 175266095 /nfs/dbraw/zinc/26/60/95/175266095.db2.gz ZQUCUPQSBCMHOT-UHFFFAOYSA-N 0 3 243.306 2.691 50 10 BFCAHN COc1cccc(CNCc2ccccc2)c1O ZINC000004795874 175266097 /nfs/dbraw/zinc/26/60/97/175266097.db2.gz ZQUCUPQSBCMHOT-UHFFFAOYSA-N 0 3 243.306 2.691 50 10 BFCAHN [O-]c1ccccc1C[NH2+]C1CCCCC1 ZINC000003886663 183301035 /nfs/dbraw/zinc/30/10/35/183301035.db2.gz XVAKOBDEONKIIK-UHFFFAOYSA-N 0 3 205.301 2.815 50 10 BFCAHN COc1cccc(C[NH2+]C2CCCCC2)c1[O-] ZINC000013686986 175263924 /nfs/dbraw/zinc/26/39/24/175263924.db2.gz OYWWPBLRDUBVQZ-UHFFFAOYSA-N 0 3 235.327 2.823 50 10 BFCAHN CC[NH+](CC)Cc1c(C)ccc(C)c1[O-] ZINC000004742619 356362590 /nfs/dbraw/zinc/36/25/90/356362590.db2.gz HMLGJNITDIMQCI-UHFFFAOYSA-N 0 3 207.317 2.851 50 10 BFCAHN COc1cccc(C[N@@H+]2CCC[C@H](C)C2)c1[O-] ZINC000004988819 175258850 /nfs/dbraw/zinc/25/88/50/175258850.db2.gz LWFQMLNWGPVHCD-NSHDSACASA-N 0 3 235.327 2.633 50 10 BFCAHN COc1cccc(C[N@H+]2CCC[C@H](C)C2)c1[O-] ZINC000004988819 175258851 /nfs/dbraw/zinc/25/88/51/175258851.db2.gz LWFQMLNWGPVHCD-NSHDSACASA-N 0 3 235.327 2.633 50 10 BFCAHN [O-]c1ccccc1C[N@@H+]1CCc2ccccc2C1 ZINC000000214556 183302342 /nfs/dbraw/zinc/30/23/42/183302342.db2.gz YLGQUIKWUXLXSY-UHFFFAOYSA-N 0 3 239.318 2.951 50 10 BFCAHN [O-]c1ccccc1C[N@H+]1CCc2ccccc2C1 ZINC000000214556 183302345 /nfs/dbraw/zinc/30/23/45/183302345.db2.gz YLGQUIKWUXLXSY-UHFFFAOYSA-N 0 3 239.318 2.951 50 10 BFCAHN CCN(CC)CCSc1nccs1 ZINC000097058018 169783974 /nfs/dbraw/zinc/78/39/74/169783974.db2.gz SBADKFIUSYYNOB-UHFFFAOYSA-N 0 3 216.375 2.577 50 10 BFCAHN COc1cccc(C[NH+]2CCC(C)CC2)c1[O-] ZINC000004680576 175256986 /nfs/dbraw/zinc/25/69/86/175256986.db2.gz BRQBGRUIIDBQCY-UHFFFAOYSA-N 0 3 235.327 2.633 50 10 BFCAHN [O-]c1ccccc1C[NH2+]Cc1ccccc1 ZINC000000164259 183303931 /nfs/dbraw/zinc/30/39/31/183303931.db2.gz FEIYUDNHQFTSBE-UHFFFAOYSA-N 0 3 213.280 2.682 50 10 BFCAHN Cc1cc(O)c(CN2C[C@H](C)O[C@@H](C)C2)cc1C ZINC000040161117 178196711 /nfs/dbraw/zinc/19/67/11/178196711.db2.gz CRRXWCIQLGBUMC-STQMWFEESA-N 0 3 249.354 2.618 50 10 BFCAHN C[NH+](C)Cc1c([O-])ccc2ccccc21 ZINC000000129301 342676136 /nfs/dbraw/zinc/67/61/36/342676136.db2.gz GOHHBFSPKLRUNF-UHFFFAOYSA-N 0 3 201.269 2.607 50 10 BFCAHN CC[C@H]([NH2+]C1CCC(O)CC1)c1ccccc1[O-] ZINC000019918885 342963161 /nfs/dbraw/zinc/96/31/61/342963161.db2.gz YQIFGXBNIOBOQJ-YIZWMMSDSA-N 0 3 249.354 2.736 50 10 BFCAHN N#[N+]C(=C([O-])c1ccccc1)c1ccccc1 ZINC000004417027 183316996 /nfs/dbraw/zinc/31/69/96/183316996.db2.gz LVLXAIROXMLXJY-UHFFFAOYSA-N 0 3 222.247 2.588 50 10 BFCAHN CCC[C@@H]1COCCN1Cc1cccc(C)c1O ZINC000065372923 385303456 /nfs/dbraw/zinc/30/34/56/385303456.db2.gz STJVLAFCZPPDSN-CQSZACIVSA-N 0 3 249.354 2.702 50 10 BFCAHN CC[C@H](C)c1ccc([O-])c(C[NH+](C)C)c1 ZINC000016698722 397959306 /nfs/dbraw/zinc/95/93/06/397959306.db2.gz XVRNWBQOSSXSAT-JTQLQIEISA-N 0 3 207.317 2.967 50 10 BFCAHN CCOc1cccc(C[NH+]2CCCCC2)c1[O-] ZINC000004987774 342755570 /nfs/dbraw/zinc/75/55/70/342755570.db2.gz MZQSFDCOOPAHRB-UHFFFAOYSA-N 0 3 235.327 2.777 50 10 BFCAHN COc1ccc([O-])c(C[N@@H+]2CCC[C@H](C)C2)c1 ZINC000000276845 175157134 /nfs/dbraw/zinc/15/71/34/175157134.db2.gz AZTSPONHWYJLOA-NSHDSACASA-N 0 3 235.327 2.633 50 10 BFCAHN COc1ccc([O-])c(C[N@H+]2CCC[C@H](C)C2)c1 ZINC000000276845 175157136 /nfs/dbraw/zinc/15/71/36/175157136.db2.gz AZTSPONHWYJLOA-NSHDSACASA-N 0 3 235.327 2.633 50 10 BFCAHN COc1cccc(C[NH+]2CCCCCC2)c1[O-] ZINC000004988991 175257725 /nfs/dbraw/zinc/25/77/25/175257725.db2.gz UBJZFFUEVPDZLP-UHFFFAOYSA-N 0 3 235.327 2.777 50 10 BFCAHN C[C@H]([NH2+]Cc1cccnc1)c1ccccc1[O-] ZINC000020140781 384584969 /nfs/dbraw/zinc/58/49/69/384584969.db2.gz HZVZGXOBCLOUQU-NSHDSACASA-N 0 3 228.295 2.638 50 10 BFCAHN CC[C@@H](C)c1ccc([O-])c(C[NH+](C)C)c1 ZINC000016698721 170804443 /nfs/dbraw/zinc/80/44/43/170804443.db2.gz XVRNWBQOSSXSAT-SNVBAGLBSA-N 0 3 207.317 2.967 50 10 BFCAHN CC(C)(C)c1cc(O)c([O-])c(C[NH+]2CCCC2)c1 ZINC000009737402 388442069 /nfs/dbraw/zinc/44/20/69/388442069.db2.gz RIBNSXIDRSRKHB-UHFFFAOYSA-N 0 3 249.354 2.991 50 10 BFCAHN [O-]c1ccccc1C[NH+]1CCCCCC1 ZINC000004672654 183302478 /nfs/dbraw/zinc/30/24/78/183302478.db2.gz XZDFNUXKMYALTN-UHFFFAOYSA-N 0 3 205.301 2.768 50 10 BFCAHN NNc1c2ccccc2nc2ccccc21 ZINC000004271993 397922870 /nfs/dbraw/zinc/92/28/70/397922870.db2.gz SVANEUDZNISLJD-UHFFFAOYSA-N 0 3 209.252 2.674 50 10 BFCAHN CCC[C@H]1COCCN1Cc1cccc(C)c1O ZINC000065372924 385304227 /nfs/dbraw/zinc/30/42/27/385304227.db2.gz STJVLAFCZPPDSN-AWEZNQCLSA-N 0 3 249.354 2.702 50 10 BFCAHN COc1cccc(C[N@@H+]2CCC[C@@H](C)C2)c1[O-] ZINC000004988818 175257961 /nfs/dbraw/zinc/25/79/61/175257961.db2.gz LWFQMLNWGPVHCD-LLVKDONJSA-N 0 3 235.327 2.633 50 10 BFCAHN COc1cccc(C[N@H+]2CCC[C@@H](C)C2)c1[O-] ZINC000004988818 175257962 /nfs/dbraw/zinc/25/79/62/175257962.db2.gz LWFQMLNWGPVHCD-LLVKDONJSA-N 0 3 235.327 2.633 50 10 BFCAHN Cc1cccc(C[NH+]2CCCCC2)c1[O-] ZINC000015442140 179074260 /nfs/dbraw/zinc/07/42/60/179074260.db2.gz FEERRNJKQAIDCJ-UHFFFAOYSA-N 0 3 205.301 2.687 50 10 BFCAHN Cc1ccc([O-])c(C[NH+]2CCCCC2)c1 ZINC000004748058 342751502 /nfs/dbraw/zinc/75/15/02/342751502.db2.gz SMZFAZCVXCKGAC-UHFFFAOYSA-N 0 3 205.301 2.687 50 10 BFCAHN CC[N@@H+](Cc1ccccc1[O-])CC1CC1 ZINC000095457112 398316551 /nfs/dbraw/zinc/31/65/51/398316551.db2.gz PRKXQJKKACYJAC-UHFFFAOYSA-N 0 3 205.301 2.624 50 10 BFCAHN CC[N@H+](Cc1ccccc1[O-])CC1CC1 ZINC000095457112 398316552 /nfs/dbraw/zinc/31/65/52/398316552.db2.gz PRKXQJKKACYJAC-UHFFFAOYSA-N 0 3 205.301 2.624 50 10 BFCAHN C[C@@H]([NH2+]Cc1cccnc1)c1ccccc1[O-] ZINC000020140778 342971557 /nfs/dbraw/zinc/97/15/57/342971557.db2.gz HZVZGXOBCLOUQU-LLVKDONJSA-N 0 3 228.295 2.638 50 10 BFCAHN CC[C@@H]([NH2+]C1CCC(O)CC1)c1ccccc1[O-] ZINC000019918882 384560480 /nfs/dbraw/zinc/56/04/80/384560480.db2.gz YQIFGXBNIOBOQJ-ORHYLEIMSA-N 0 3 249.354 2.736 50 10 BFCAHN Cc1cc(O)c(CN2C[C@@H](C)O[C@@H](C)C2)cc1C ZINC000040161115 178197145 /nfs/dbraw/zinc/19/71/45/178197145.db2.gz CRRXWCIQLGBUMC-BETUJISGSA-N 0 3 249.354 2.618 50 10 BFCAHN COc1ccc([O-])c(C[N@@H+]2CCC[C@@H](C)C2)c1 ZINC000000276847 175157008 /nfs/dbraw/zinc/15/70/08/175157008.db2.gz AZTSPONHWYJLOA-LLVKDONJSA-N 0 3 235.327 2.633 50 10 BFCAHN COc1ccc([O-])c(C[N@H+]2CCC[C@@H](C)C2)c1 ZINC000000276847 175157009 /nfs/dbraw/zinc/15/70/09/175157009.db2.gz AZTSPONHWYJLOA-LLVKDONJSA-N 0 3 235.327 2.633 50 10 BFCAHN [O-]c1ccccc1C[NH2+]CCc1ccccc1 ZINC000001683217 183303191 /nfs/dbraw/zinc/30/31/91/183303191.db2.gz YPHHNRQCFHGFFR-UHFFFAOYSA-N 0 3 227.307 2.725 50 10 BFCAHN