smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C)n1-c1ccccc1C[N@@H+](C)C1CCCCC1 ZINC000002647824 567151057 /nfs/dbraw/zinc/15/10/57/567151057.db2.gz VPRQZVKGSKAVAV-UHFFFAOYSA-N 1 0 296.458 4.859 10 10 CJCERO Nc1cccc(Nc2c3ccccc3[nH+]c3ccccc32)c1 ZINC000005422260 170097793 /nfs/dbraw/zinc/09/77/93/170097793.db2.gz WXROLRGGANVSPA-UHFFFAOYSA-N 1 0 285.350 4.714 10 10 CJCERO Nc1ccccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000005422269 170097784 /nfs/dbraw/zinc/09/77/84/170097784.db2.gz BAUGCEXLSBLNFU-UHFFFAOYSA-N 1 0 285.350 4.714 10 10 CJCERO C[C@@H]([NH2+]Cc1cc(Cl)ccc1O)c1ccc(Cl)cc1 ZINC000020121981 171001751 /nfs/dbraw/zinc/00/17/51/171001751.db2.gz YZMRYMHXCHRHNK-SNVBAGLBSA-N 1 0 296.197 4.550 10 10 CJCERO C[C@H]([NH2+]Cc1cc(Cl)ccc1O)c1ccc(Cl)cc1 ZINC000020121982 171002115 /nfs/dbraw/zinc/00/21/15/171002115.db2.gz YZMRYMHXCHRHNK-JTQLQIEISA-N 1 0 296.197 4.550 10 10 CJCERO C[C@H]([NH2+]Cc1cc(Cl)ccc1O)c1cccc(Cl)c1 ZINC000020124277 171006125 /nfs/dbraw/zinc/00/61/25/171006125.db2.gz AZKHOSSLDBIWNO-JTQLQIEISA-N 1 0 296.197 4.550 10 10 CJCERO Cc1ccc([C@H](C)[NH2+][C@@H](C)c2cccc(Cl)c2)c(O)c1 ZINC000020124325 171006586 /nfs/dbraw/zinc/00/65/86/171006586.db2.gz LVTSVOMCQLRRPS-STQMWFEESA-N 1 0 289.806 4.766 10 10 CJCERO Cc1ccc([C@@H](C)[NH2+][C@@H](C)c2cccc(Cl)c2)c(O)c1 ZINC000020124327 171006528 /nfs/dbraw/zinc/00/65/28/171006528.db2.gz LVTSVOMCQLRRPS-QWHCGFSZSA-N 1 0 289.806 4.766 10 10 CJCERO Cc1ccc(O)c2c1[C@H](C)C[C@H]2[NH2+][C@@H](C)c1cccs1 ZINC000020148468 171036833 /nfs/dbraw/zinc/03/68/33/171036833.db2.gz VYHZYCSCXJSNEW-FRRDWIJNSA-N 1 0 287.428 4.661 10 10 CJCERO Cc1ccc(O)c2c1[C@@H](C)C[C@H]2[NH2+][C@@H](C)c1cccs1 ZINC000020148469 171037133 /nfs/dbraw/zinc/03/71/33/171037133.db2.gz VYHZYCSCXJSNEW-RWMBFGLXSA-N 1 0 287.428 4.661 10 10 CJCERO Cc1ccc(O)c2c1[C@H](C)C[C@@H]2[NH2+][C@@H](C)c1cccs1 ZINC000020148470 171037004 /nfs/dbraw/zinc/03/70/04/171037004.db2.gz VYHZYCSCXJSNEW-AGIUHOORSA-N 1 0 287.428 4.661 10 10 CJCERO Cc1ccc(O)c2c1[C@@H](C)C[C@@H]2[NH2+][C@@H](C)c1cccs1 ZINC000020148471 171036615 /nfs/dbraw/zinc/03/66/15/171036615.db2.gz VYHZYCSCXJSNEW-AVGNSLFASA-N 1 0 287.428 4.661 10 10 CJCERO CC(C)C[NH2+][C@@H](C)c1ccc(N2CCCCCC2)c(F)c1 ZINC000020468677 171210444 /nfs/dbraw/zinc/21/04/44/171210444.db2.gz PFHAIODJRPTYHS-HNNXBMFYSA-N 1 0 292.442 4.513 10 10 CJCERO CC(C)C[NH2+][C@H](C)c1ccc(N2CCCCCC2)c(F)c1 ZINC000020468679 171210979 /nfs/dbraw/zinc/21/09/79/171210979.db2.gz PFHAIODJRPTYHS-OAHLLOKOSA-N 1 0 292.442 4.513 10 10 CJCERO CC[C@@H]([NH2+]C1CCCCCCC1)c1ccccc1O ZINC000020549865 171246697 /nfs/dbraw/zinc/24/66/97/171246697.db2.gz HRYVBGCQZMCDHL-MRXNPFEDSA-N 1 0 261.409 4.546 10 10 CJCERO CC[C@H]([NH2+]C1CCCCCCC1)c1ccccc1O ZINC000020549866 171246711 /nfs/dbraw/zinc/24/67/11/171246711.db2.gz HRYVBGCQZMCDHL-INIZCTEOSA-N 1 0 261.409 4.546 10 10 CJCERO CCCC[C@H](CC)C[NH2+][C@H](CC)c1ccccc1O ZINC000020558589 171250715 /nfs/dbraw/zinc/25/07/15/171250715.db2.gz OXMDRFKDSYSIHL-GOEBONIOSA-N 1 0 263.425 4.649 10 10 CJCERO CCCC[NH2+][C@@H](C)c1ccc(N2CCC(C)CC2)c(F)c1 ZINC000020583050 570408734 /nfs/dbraw/zinc/40/87/34/570408734.db2.gz LFBHWEKUUAPMEP-HNNXBMFYSA-N 1 0 292.442 4.513 10 10 CJCERO CCCC[NH2+][C@H](C)c1ccc(N2CCC(C)CC2)c(F)c1 ZINC000020583054 570408515 /nfs/dbraw/zinc/40/85/15/570408515.db2.gz LFBHWEKUUAPMEP-OAHLLOKOSA-N 1 0 292.442 4.513 10 10 CJCERO CCCC[NH2+][C@@H](C)c1ccc(N2CCC[C@@H](C)C2)c(F)c1 ZINC000020583056 570408502 /nfs/dbraw/zinc/40/85/02/570408502.db2.gz YMHKJJBZRYSFEF-CABCVRRESA-N 1 0 292.442 4.513 10 10 CJCERO CCCC[NH2+][C@H](C)c1ccc(N2CCC[C@@H](C)C2)c(F)c1 ZINC000020583060 567947957 /nfs/dbraw/zinc/94/79/57/567947957.db2.gz YMHKJJBZRYSFEF-HUUCEWRRSA-N 1 0 292.442 4.513 10 10 CJCERO CCCC[NH2+][C@@H](C)c1ccc(N2CCCCCC2)c(F)c1 ZINC000020583078 171257656 /nfs/dbraw/zinc/25/76/56/171257656.db2.gz BOHZWZFZEYZZNI-HNNXBMFYSA-N 1 0 292.442 4.657 10 10 CJCERO CCCC[NH2+][C@H](C)c1ccc(N2CCCCCC2)c(F)c1 ZINC000020583082 171257996 /nfs/dbraw/zinc/25/79/96/171257996.db2.gz BOHZWZFZEYZZNI-OAHLLOKOSA-N 1 0 292.442 4.657 10 10 CJCERO C[C@H]([NH2+][C@H]1CCCC[C@@H]1C)c1ccc2ccccc2c1O ZINC000021011296 171287268 /nfs/dbraw/zinc/28/72/68/171287268.db2.gz CLBVHJRLECQPOZ-DEYYWGMASA-N 1 0 283.415 4.775 10 10 CJCERO C[C@H]([NH2+][C@@H]1CCCC[C@@H]1C)c1ccc2ccccc2c1O ZINC000021011299 171287318 /nfs/dbraw/zinc/28/73/18/171287318.db2.gz CLBVHJRLECQPOZ-SUNYJGFJSA-N 1 0 283.415 4.775 10 10 CJCERO C[C@H]([NH2+]C1CCC(C)CC1)c1ccc2ccccc2c1O ZINC000021034495 171292274 /nfs/dbraw/zinc/29/22/74/171292274.db2.gz VFVAFANHMBQSTM-BBBYJDLNSA-N 1 0 283.415 4.775 10 10 CJCERO C[C@@H]([NH2+]C1CCC(C)CC1)c1ccc2ccccc2c1O ZINC000021034503 171292185 /nfs/dbraw/zinc/29/21/85/171292185.db2.gz VFVAFANHMBQSTM-NPCAHTBFSA-N 1 0 283.415 4.775 10 10 CJCERO Oc1ccc2ccccc2c1C[NH2+]C1CCCCCCC1 ZINC000021036004 171292256 /nfs/dbraw/zinc/29/22/56/171292256.db2.gz ATTSIIVNISHAGX-UHFFFAOYSA-N 1 0 283.415 4.748 10 10 CJCERO CCCC[C@@H](CC)C[NH2+]Cc1ccc(N(CC)CC)cc1 ZINC000021036554 171293085 /nfs/dbraw/zinc/29/30/85/171293085.db2.gz JJUDEUKHMIYGIH-QGZVFWFLSA-N 1 0 290.495 4.839 10 10 CJCERO CCCC[C@H](CC)C[NH2+]Cc1ccc(N(CC)CC)cc1 ZINC000021036562 171293039 /nfs/dbraw/zinc/29/30/39/171293039.db2.gz JJUDEUKHMIYGIH-KRWDZBQOSA-N 1 0 290.495 4.839 10 10 CJCERO CCN(CC)c1ccc(C[NH2+][C@@H](C)CCCC(C)C)cc1 ZINC000021810602 171329072 /nfs/dbraw/zinc/32/90/72/171329072.db2.gz GDHCGJROPVJVCV-KRWDZBQOSA-N 1 0 290.495 4.837 10 10 CJCERO CCN(CC)c1ccc(C[NH2+][C@H](C)CCCC(C)C)cc1 ZINC000021810604 171328983 /nfs/dbraw/zinc/32/89/83/171328983.db2.gz GDHCGJROPVJVCV-QGZVFWFLSA-N 1 0 290.495 4.837 10 10 CJCERO Nc1ccc(C[NH+](C2CCCCC2)C2CCCCC2)cc1 ZINC000021820023 171334235 /nfs/dbraw/zinc/33/42/35/171334235.db2.gz WWLDEBQLOFGXHY-UHFFFAOYSA-N 1 0 286.463 4.736 10 10 CJCERO COc1ccc(C[NH2+][C@H](C)c2ccc(Cl)cc2)cc1C ZINC000035052554 171953099 /nfs/dbraw/zinc/95/30/99/171953099.db2.gz ADBOAPUNVRKVBM-CYBMUJFWSA-N 1 0 289.806 4.508 10 10 CJCERO CCCCC[C@@H](C)[NH2+]Cc1ccc(N(CC)CC)cc1 ZINC000035133986 172000330 /nfs/dbraw/zinc/00/03/30/172000330.db2.gz APMZDSHONKVWJU-MRXNPFEDSA-N 1 0 276.468 4.591 10 10 CJCERO CCCCC[C@H](C)[NH2+]Cc1ccc(N(CC)CC)cc1 ZINC000035133987 172000153 /nfs/dbraw/zinc/00/01/53/172000153.db2.gz APMZDSHONKVWJU-INIZCTEOSA-N 1 0 276.468 4.591 10 10 CJCERO CCCCC[C@@H](C)[NH2+]Cc1ccc(N2CCCCC2)cc1 ZINC000035134076 134787995 /nfs/dbraw/zinc/78/79/95/134787995.db2.gz MLKJBERMEMRHAM-QGZVFWFLSA-N 1 0 288.479 4.735 10 10 CJCERO Cc1ccc(O)c([C@@H](C)[NH2+][C@@H](C)c2cccc(Cl)c2)c1 ZINC000035628787 172307798 /nfs/dbraw/zinc/30/77/98/172307798.db2.gz JIEGSKHQOQMCJX-QWHCGFSZSA-N 1 0 289.806 4.766 10 10 CJCERO Cc1ccc(O)c([C@H](C)[NH2+][C@@H](C)c2cccc(Cl)c2)c1 ZINC000035628788 172308018 /nfs/dbraw/zinc/30/80/18/172308018.db2.gz JIEGSKHQOQMCJX-STQMWFEESA-N 1 0 289.806 4.766 10 10 CJCERO CCCC[NH2+][C@@H](C)c1ccc(N2CCC[C@H](C)C2)c(F)c1 ZINC000035709549 567215899 /nfs/dbraw/zinc/21/58/99/567215899.db2.gz YMHKJJBZRYSFEF-GJZGRUSLSA-N 1 0 292.442 4.513 10 10 CJCERO CCCC[NH2+][C@H](C)c1ccc(N2CCC[C@H](C)C2)c(F)c1 ZINC000035709552 567215863 /nfs/dbraw/zinc/21/58/63/567215863.db2.gz YMHKJJBZRYSFEF-LSDHHAIUSA-N 1 0 292.442 4.513 10 10 CJCERO C[C@H]([NH2+][C@@H](C)c1ccc2ccccc2c1O)c1ccco1 ZINC000035739015 172393613 /nfs/dbraw/zinc/39/36/13/172393613.db2.gz FSTDAJFMBDCFFH-STQMWFEESA-N 1 0 281.355 4.550 10 10 CJCERO C[C@@H]([NH2+][C@@H](C)c1ccco1)c1ccc2ccccc2c1O ZINC000035739016 172393534 /nfs/dbraw/zinc/39/35/34/172393534.db2.gz FSTDAJFMBDCFFH-OLZOCXBDSA-N 1 0 281.355 4.550 10 10 CJCERO C[C@@H]([NH2+][C@@H](C)c1ccc2ccccc2c1O)c1ccco1 ZINC000035739017 172393349 /nfs/dbraw/zinc/39/33/49/172393349.db2.gz FSTDAJFMBDCFFH-QWHCGFSZSA-N 1 0 281.355 4.550 10 10 CJCERO C[C@@H]([NH2+][C@H](C)c1ccc2ccccc2c1O)c1ccco1 ZINC000035739018 172393424 /nfs/dbraw/zinc/39/34/24/172393424.db2.gz FSTDAJFMBDCFFH-CHWSQXEVSA-N 1 0 281.355 4.550 10 10 CJCERO Oc1ccc2ccccc2c1C[NH2+]CCC1CCCCC1 ZINC000045316868 175357809 /nfs/dbraw/zinc/35/78/09/175357809.db2.gz DPZRVUMJYWLZOK-UHFFFAOYSA-N 1 0 283.415 4.605 10 10 CJCERO C[C@H]([NH3+])c1ccc(N(C)[C@@H](C)c2cccs2)c(Cl)c1 ZINC000061697203 524863859 /nfs/dbraw/zinc/86/38/59/524863859.db2.gz QDIWLLZLZSLCAZ-QWRGUYRKSA-N 1 0 294.851 4.619 10 10 CJCERO CCCCN(c1ccc([C@H](C)[NH3+])cc1Cl)[C@@H](C)CC ZINC000104173672 185916773 /nfs/dbraw/zinc/91/67/73/185916773.db2.gz BADDGGVZWHCLME-STQMWFEESA-N 1 0 282.859 4.765 10 10 CJCERO CCCCN(c1ccc([C@@H](C)[NH3+])cc1Cl)[C@H](C)CC ZINC000104174768 185916779 /nfs/dbraw/zinc/91/67/79/185916779.db2.gz BADDGGVZWHCLME-CHWSQXEVSA-N 1 0 282.859 4.765 10 10 CJCERO C[C@H]([NH2+][C@@H](C)c1cc(Cl)ccc1O)c1cccs1 ZINC000184860590 327834321 /nfs/dbraw/zinc/83/43/21/327834321.db2.gz AQAHUOLIFSCBKX-UWVGGRQHSA-N 1 0 281.808 4.519 10 10 CJCERO C[C@@H]([NH2+][C@@H](C)c1cc(Cl)ccc1O)c1cccs1 ZINC000184860608 327834393 /nfs/dbraw/zinc/83/43/93/327834393.db2.gz AQAHUOLIFSCBKX-VHSXEESVSA-N 1 0 281.808 4.519 10 10 CJCERO C[C@@H]([NH2+][C@@H](C)c1cccs1)c1cc(Cl)ccc1O ZINC000184860627 327834226 /nfs/dbraw/zinc/83/42/26/327834226.db2.gz AQAHUOLIFSCBKX-ZJUUUORDSA-N 1 0 281.808 4.519 10 10 CJCERO C[C@@H]([NH2+][C@H](C)c1cc(Cl)ccc1O)c1cccs1 ZINC000184860648 327834286 /nfs/dbraw/zinc/83/42/86/327834286.db2.gz AQAHUOLIFSCBKX-NXEZZACHSA-N 1 0 281.808 4.519 10 10 CJCERO Cc1ccc([C@@H](C)[NH2+][C@@H](C)c2ccc3ccccc3c2O)o1 ZINC000192736229 227285238 /nfs/dbraw/zinc/28/52/38/227285238.db2.gz JJHZNGBSHGCSOD-UONOGXRCSA-N 1 0 295.382 4.859 10 10 CJCERO Cc1ccc([C@H](C)[NH2+][C@@H](C)c2ccc3ccccc3c2O)o1 ZINC000192736239 227285546 /nfs/dbraw/zinc/28/55/46/227285546.db2.gz JJHZNGBSHGCSOD-KBPBESRZSA-N 1 0 295.382 4.859 10 10 CJCERO Cc1ccc([C@@H](C)[NH2+][C@H](C)c2ccc3ccccc3c2O)o1 ZINC000192736254 227284907 /nfs/dbraw/zinc/28/49/07/227284907.db2.gz JJHZNGBSHGCSOD-ZIAGYGMSSA-N 1 0 295.382 4.859 10 10 CJCERO Cc1ccc([C@H](C)[NH2+][C@H](C)c2ccc3ccccc3c2O)o1 ZINC000192736267 227286324 /nfs/dbraw/zinc/28/63/24/227286324.db2.gz JJHZNGBSHGCSOD-KGLIPLIRSA-N 1 0 295.382 4.859 10 10 CJCERO