smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ccc(/C=C/C(=O)[O-])cc1/C=C/C(=O)[O-] ZINC000003844939 342738202 /nfs/dbraw/zinc/73/82/02/342738202.db2.gz PUHVMNCGIAWEDX-BUSIMMOISA-N -2 0 233.223 1.464 40 0 BDABRL O=C([O-])C(C(=O)[O-])C1CCCCCC1 ZINC000005566804 187247558 /nfs/dbraw/zinc/24/75/58/187247558.db2.gz IJIFDBVPIQGMKO-UHFFFAOYSA-N -2 0 200.234 1.742 40 0 BDABRL O=C([O-])C(F)(CC1CCCC1)C(=O)[O-] ZINC000585142671 343876685 /nfs/dbraw/zinc/87/66/85/343876685.db2.gz VEOCXCXHTGGXNJ-UHFFFAOYSA-N -2 0 204.197 1.444 40 0 BDABRL O=C([O-])C(F)(Cc1ccc(Cl)cc1)C(=O)[O-] ZINC000585142042 343876693 /nfs/dbraw/zinc/87/66/93/343876693.db2.gz ASHGWGLAEKKYIH-UHFFFAOYSA-N -2 0 246.621 1.760 40 0 BDABRL C[C@H]1CC(CC(=O)[O-])(C(=O)[O-])C[C@H](C)O1 ZINC000001669304 187301991 /nfs/dbraw/zinc/30/19/91/187301991.db2.gz NRMOEYZJVUBLMB-BQBZGAKWSA-N -2 0 216.233 1.120 40 0 BDABRL CCCC(SCC(=O)[O-])SCC(=O)[O-] ZINC000001737657 168585878 /nfs/dbraw/zinc/58/58/78/168585878.db2.gz LLDPAPYAHJMAEU-UHFFFAOYSA-N -2 0 238.330 1.748 40 0 BDABRL O=C([O-])c1cnn(Cc2ccccc2)c1C(=O)[O-] ZINC000675031814 538469243 /nfs/dbraw/zinc/46/92/43/538469243.db2.gz OUPYAWYNHZMMLO-UHFFFAOYSA-N -2 0 246.222 1.328 40 0 BDABRL O=C([O-])CCCC1(CCCC(=O)[O-])OCCO1 ZINC000001721220 182435697 /nfs/dbraw/zinc/43/56/97/182435697.db2.gz XJPKKYMQLMCBOX-UHFFFAOYSA-N -2 0 246.259 1.239 40 0 BDABRL Cc1ccc(P(=O)([O-])[O-])cc1Cl ZINC000001870294 383937818 /nfs/dbraw/zinc/93/78/18/383937818.db2.gz NMXDAIBQNUHEHE-UHFFFAOYSA-N -2 0 206.565 1.451 40 0 BDABRL O=C([O-])CC1CCC(CC(=O)[O-])CC1 ZINC000000391863 386146816 /nfs/dbraw/zinc/14/68/16/386146816.db2.gz WAXJSQREIWGYCB-UHFFFAOYSA-N -2 0 200.234 1.742 40 0 BDABRL O=C([O-])CC(CC(=O)[O-])c1ccncc1 ZINC000057495659 388626654 /nfs/dbraw/zinc/62/66/54/388626654.db2.gz OZGIFJWYGXBLAD-UHFFFAOYSA-N -2 0 209.201 1.115 40 0 BDABRL Cc1ccccc1CC(F)(C(=O)[O-])C(=O)[O-] ZINC000585142199 343876964 /nfs/dbraw/zinc/87/69/64/343876964.db2.gz JPGBQGUIEHDQGP-UHFFFAOYSA-N -2 0 226.203 1.415 40 0 BDABRL O=C([O-])[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[S-] ZINC000005376948 191121979 /nfs/dbraw/zinc/12/19/79/191121979.db2.gz PDSKMLNYBSZYBN-JRTVQGFMSA-N -2 0 200.259 1.190 40 0 BDABRL Cc1ccc([C@@]2(C(=O)[O-])C[C@@H]2C(=O)[O-])cc1 ZINC000022010886 384722382 /nfs/dbraw/zinc/72/23/82/384722382.db2.gz RIDXNPOAOROPNF-SKDRFNHKSA-N -2 0 220.224 1.422 40 0 BDABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(=O)[O-] ZINC000004539307 168135538 /nfs/dbraw/zinc/13/55/38/168135538.db2.gz XESBVBCUPVXXIS-SECBINFHSA-N -2 0 218.212 1.110 40 0 BDABRL COc1ccc2nc(C(=O)[O-])cc(C(=O)[O-])c2c1 ZINC000001718231 175227243 /nfs/dbraw/zinc/22/72/43/175227243.db2.gz LMBPAUWZLSWDLD-UHFFFAOYSA-N -2 0 247.206 1.640 40 0 BDABRL C[C@@]1(C(=O)[O-])CC(Cl)=CC[C@@H]1C(=O)[O-] ZINC000005014647 342756542 /nfs/dbraw/zinc/75/65/42/342756542.db2.gz CPEAUYHJHFGAAP-HZGVNTEJSA-N -2 0 218.636 1.695 40 0 BDABRL O=C([O-])c1cc(Br)cc(C(=O)[O-])n1 ZINC000022004139 343033498 /nfs/dbraw/zinc/03/34/98/343033498.db2.gz JVCWTTKJXQPITQ-UHFFFAOYSA-N -2 0 246.016 1.241 40 0 BDABRL Cc1cccc(-n2[n-]c(C(=O)[O-])cc2=O)c1C ZINC000077362486 179001581 /nfs/dbraw/zinc/00/15/81/179001581.db2.gz XXGYQMZAICPDEO-UHFFFAOYSA-N -2 0 232.239 1.893 40 0 BDABRL Cc1ccc(CC(C)(C(=O)[O-])C(=O)[O-])cc1 ZINC000003848645 346582115 /nfs/dbraw/zinc/58/21/15/346582115.db2.gz JONZCYQJADMMKA-UHFFFAOYSA-N -2 0 222.240 1.713 40 0 BDABRL CC(C)[C@]1(C(=O)[O-])CC[C@](C)(C(=O)[O-])O1 ZINC000003846257 346582135 /nfs/dbraw/zinc/58/21/35/346582135.db2.gz LZIXTQVXBKQFGI-ZJUUUORDSA-N -2 0 216.233 1.120 40 0 BDABRL O=C([O-])CCCCCC[C@@H](O)CC(=O)[O-] ZINC000012493608 182437439 /nfs/dbraw/zinc/43/74/39/182437439.db2.gz OQYZCCKCJQWHIE-MRVPVSSYSA-N -2 0 218.249 1.247 40 0 endogenous,in-man BDABRL O=C([O-])CC(CC(=O)[O-])C(F)(F)F ZINC000021989645 383862295 /nfs/dbraw/zinc/86/22/95/383862295.db2.gz DBOSNGJVSPCAKD-UHFFFAOYSA-N -2 0 200.112 1.114 40 0 BDABRL CC[C@H](COC[C@H](CC)C(=O)[O-])C(=O)[O-] ZINC000001627262 384424502 /nfs/dbraw/zinc/42/45/02/384424502.db2.gz UEVNEMDQBCJAOQ-OCAPTIKFSA-N -2 0 218.249 1.225 40 0 BDABRL O=C([O-])c1ncccc1-c1cccnc1C(=O)[O-] ZINC000001296728 388420817 /nfs/dbraw/zinc/42/08/17/388420817.db2.gz IIMIVNLUGUZNDR-UHFFFAOYSA-N -2 0 244.206 1.540 40 0 BDABRL CC(C)CC1CC(C(=O)[O-])(C(=O)[O-])C1 ZINC000085393733 166785875 /nfs/dbraw/zinc/78/58/75/166785875.db2.gz QBYPISLONMZKEL-UHFFFAOYSA-N -2 0 200.234 1.598 40 0 BDABRL C[C@@H]1CC(CC(=O)[O-])(C(=O)[O-])C[C@@H](C)O1 ZINC000001669303 323075669 /nfs/dbraw/zinc/07/56/69/323075669.db2.gz NRMOEYZJVUBLMB-RNFRBKRXSA-N -2 0 216.233 1.120 40 0 BDABRL Cc1ccc(-n2[n-]c(C(=O)[O-])cc2=O)cc1C ZINC000106638478 178346929 /nfs/dbraw/zinc/34/69/29/178346929.db2.gz WAPYEILFRIBEQM-UHFFFAOYSA-N -2 0 232.239 1.893 40 0 BDABRL CC[C@@H](C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000003844124 342737834 /nfs/dbraw/zinc/73/78/34/342737834.db2.gz LMBGUMXFFSTFDX-SSDOTTSWSA-N -2 0 208.213 1.963 40 0 BDABRL Cc1ccc(/C=C(/CC(=O)[O-])C(=O)[O-])cc1 ZINC000072220959 259320156 /nfs/dbraw/zinc/32/01/56/259320156.db2.gz NSEUWOIYENDQGS-POHAHGRESA-N -2 0 220.224 1.938 40 0 BDABRL CC(=O)Nc1cc(C(=O)[O-])ccc1C(=O)[O-] ZINC000013391879 342866796 /nfs/dbraw/zinc/86/67/96/342866796.db2.gz XWHGTQGLZJRYNB-UHFFFAOYSA-N -2 0 223.184 1.041 40 0 BDABRL O=C([O-])c1cn(Cc2ccccc2)nc1C(=O)[O-] ZINC000219729972 538534579 /nfs/dbraw/zinc/53/45/79/538534579.db2.gz VOQWTNQELSOFOY-UHFFFAOYSA-N -2 0 246.222 1.328 40 0 BDABRL O=C([O-])CCCCCC[C@H](O)CC(=O)[O-] ZINC000012493601 182437421 /nfs/dbraw/zinc/43/74/21/182437421.db2.gz OQYZCCKCJQWHIE-QMMMGPOBSA-N -2 0 218.249 1.247 40 0 endogenous,in-man BDABRL O=C([O-])c1cc(C(=O)[O-])c(Br)o1 ZINC000217907392 182553873 /nfs/dbraw/zinc/55/38/73/182553873.db2.gz KSRQIGIULXHLKI-UHFFFAOYSA-N -2 0 234.989 1.439 40 0 BDABRL CCC[C@@H](C)Nc1ncc(C(=O)[O-])c(=O)[nH]1 ZINC000217673345 169372043 /nfs/dbraw/zinc/37/20/43/169372043.db2.gz YIDLLNOMPOUBJD-ZCFIWIBFSA-N -2 0 225.248 1.069 40 0 BDABRL O=C([O-])CC(CC(=O)[O-])[C@H]1CCCSC1 ZINC000077319452 384402184 /nfs/dbraw/zinc/40/21/84/384402184.db2.gz YVDMFSZJTMUQKJ-ZETCQYMHSA-N -2 0 232.301 1.695 40 0 in-vitro BDABRL C[C@H](Nc1ccc(C(=O)[O-])cc1)C(=O)[O-] ZINC000052969665 387812201 /nfs/dbraw/zinc/81/22/01/387812201.db2.gz RZAPRBYXMPEHOJ-LURJTMIESA-N -2 0 209.201 1.270 40 0 BDABRL O=C([O-])Cc1ccc(C(F)(F)C(=O)[O-])cc1 ZINC000504543966 534506498 /nfs/dbraw/zinc/50/64/98/534506498.db2.gz XEKFWNJTVZUVJL-UHFFFAOYSA-N -2 0 230.166 1.490 40 0 BDABRL O=C([O-])c1cc2cc(Cl)c([O-])cc2oc1=O ZINC000026522533 343106596 /nfs/dbraw/zinc/10/65/96/343106596.db2.gz WLIDEHHOQNJOIW-UHFFFAOYSA-N -2 0 240.598 1.850 40 0 BDABRL O=C([O-])C(F)(Cc1cccc(Cl)c1)C(=O)[O-] ZINC000585142122 344175618 /nfs/dbraw/zinc/17/56/18/344175618.db2.gz DUCLWJAKZOMMCD-UHFFFAOYSA-N -2 0 246.621 1.760 40 0 BDABRL O=C([O-])[C@@H]1C=C[C@H](C(=O)[O-])c2ccccc21 ZINC000001564618 346447734 /nfs/dbraw/zinc/44/77/34/346447734.db2.gz FMPOSZITAILTAE-AOOOYVTPSA-N -2 0 218.208 1.593 40 0 BDABRL CCc1c(C(=O)[O-])c(C)nc(C)c1C(=O)[O-] ZINC000020494489 491103810 /nfs/dbraw/zinc/10/38/10/491103810.db2.gz HOEWVQREYUNBNP-UHFFFAOYSA-N -2 0 223.228 1.657 40 0 BDABRL CC(CCCCCF)(C(=O)[O-])C(=O)[O-] ZINC000072318096 384205299 /nfs/dbraw/zinc/20/52/99/384205299.db2.gz BOYGOAXVKOOCKN-UHFFFAOYSA-N -2 0 206.213 1.692 40 0 BDABRL O=C([O-])/C=C/c1ccc(OCC(=O)[O-])cc1 ZINC000013747004 384776799 /nfs/dbraw/zinc/77/67/99/384776799.db2.gz FXJCOSHICGYCIM-ZZXKWVIFSA-N -2 0 222.196 1.248 40 0 BDABRL O=C([O-])C1(C(=O)[O-])CC(Cc2ccccc2)C1 ZINC000085393967 385159831 /nfs/dbraw/zinc/15/98/31/385159831.db2.gz RCHDILHFCCAHDW-UHFFFAOYSA-N -2 0 234.251 1.795 40 0 BDABRL C[C@@H](C/C=C/C[C@H](C)C(=O)[O-])C(=O)[O-] ZINC000144334685 388445518 /nfs/dbraw/zinc/44/55/18/388445518.db2.gz FEOIBFDNHITXQU-HENSLRDNSA-N -2 0 200.234 1.764 40 0 biogenic,in-vitro BDABRL O=C([O-])CC(CC(=O)[O-])[C@@H]1CCCSC1 ZINC000077319454 388675594 /nfs/dbraw/zinc/67/55/94/388675594.db2.gz YVDMFSZJTMUQKJ-SSDOTTSWSA-N -2 0 232.301 1.695 40 0 in-vitro BDABRL CCC(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000011638239 168242709 /nfs/dbraw/zinc/24/27/09/168242709.db2.gz IPUXWGIQEZKLJO-UHFFFAOYSA-N -2 0 237.211 1.432 40 0 BDABRL CCOCC/C(C(=O)[O-])=C(/CC)C(=O)[O-] ZINC000017301653 170355789 /nfs/dbraw/zinc/35/57/89/170355789.db2.gz AGKQSRQNARYYRQ-BQYQJAHWSA-N -2 0 216.233 1.289 40 0 BDABRL COc1cc(C(=O)[O-])c(C(=O)[O-])c(C)c1OC ZINC000003843502 174949360 /nfs/dbraw/zinc/94/93/60/174949360.db2.gz RFWPNYKNNZXUGH-UHFFFAOYSA-N -2 0 240.211 1.409 40 0 BDABRL COc1ccc(/C=C\C(C(=O)[O-])C(=O)[O-])cc1 ZINC000005810965 175049320 /nfs/dbraw/zinc/04/93/20/175049320.db2.gz JPOMTDIRVKNQCX-DAXSKMNVSA-N -2 0 236.223 1.494 40 0 BDABRL Cc1ccc(-n2[n-]c(C(=O)[O-])cc2=O)cc1 ZINC000100010330 178347358 /nfs/dbraw/zinc/34/73/58/178347358.db2.gz APMCXGLYMGIOIQ-UHFFFAOYSA-N -2 0 218.212 1.585 40 0 BDABRL CCCC[C@@H](CC)[C@@H](O)[P@@](=O)([O-])O ZINC000031350037 343217717 /nfs/dbraw/zinc/21/77/17/343217717.db2.gz GLYRBOZDGLTONH-SFYZADRCSA-N -2 0 210.210 1.699 40 0 BDABRL O=C([O-])C(F)(CCc1ccccc1)C(=O)[O-] ZINC000585142681 343876696 /nfs/dbraw/zinc/87/66/96/343876696.db2.gz XRVPFKAVPRYBCF-UHFFFAOYSA-N -2 0 226.203 1.497 40 0 BDABRL CCOc1cc(C(=O)[O-])ccc1OCC(=O)[O-] ZINC000007604124 344979683 /nfs/dbraw/zinc/97/96/83/344979683.db2.gz DOQFIPKQAOEIKU-UHFFFAOYSA-N -2 0 240.211 1.247 40 0 BDABRL O=P([O-])([O-])OCC(Cl)(Cl)Cl ZINC000003831574 384029222 /nfs/dbraw/zinc/02/92/22/384029222.db2.gz YYQRGCZGSFRBAM-UHFFFAOYSA-N -2 0 229.383 1.466 40 0 in-man BDABRL CC(C)CCO[P@@](=O)([O-])OP(=O)([O-])[O-] ZINC000002579357 386709536 /nfs/dbraw/zinc/70/95/36/386709536.db2.gz IPFXNYPSBSIFOB-UHFFFAOYSA-N -2 0 248.108 1.259 40 0 in-vivo BDABRL O=C([O-])CCCc1ccccc1C(=O)[O-] ZINC000026895996 387802886 /nfs/dbraw/zinc/80/28/86/387802886.db2.gz AVOKSIJOKRBGSL-UHFFFAOYSA-N -2 0 208.213 1.792 40 0 BDABRL CC(=O)c1cccc(-n2[n-]c(C(=O)[O-])cc2=O)c1 ZINC000217708329 166471551 /nfs/dbraw/zinc/47/15/51/166471551.db2.gz CWILRQWEERDWAG-UHFFFAOYSA-N -2 0 246.222 1.479 40 0 BDABRL CC1=C(C(=O)[O-])C[C@H](S(=O)(=O)[O-])C1(C)C ZINC000001709987 168080386 /nfs/dbraw/zinc/08/03/86/168080386.db2.gz ZWVUJDZGZWNCKF-ZETCQYMHSA-N -2 0 234.273 1.074 40 0 BDABRL COc1ccc(C)cc1-n1[n-]c(C(=O)[O-])cc1=O ZINC000217714428 175073428 /nfs/dbraw/zinc/07/34/28/175073428.db2.gz OQNVZJPUVGVPBZ-UHFFFAOYSA-N -2 0 248.238 1.593 40 0 BDABRL C[C@H](Nc1cc(Cl)ccc1C(=O)[O-])C(=O)[O-] ZINC000001705012 342710239 /nfs/dbraw/zinc/71/02/39/342710239.db2.gz BTLDSPPYTDPTAL-YFKPBYRVSA-N -2 0 243.646 1.923 40 0 BDABRL CC(C)(C)OCCC(F)(C(=O)[O-])C(=O)[O-] ZINC000585142684 343876708 /nfs/dbraw/zinc/87/67/08/343876708.db2.gz YIAZWXNCKRUXMH-UHFFFAOYSA-N -2 0 222.212 1.069 40 0 BDABRL CCSCCS[C@H](CC(=O)[O-])C(=O)[O-] ZINC000005467525 348888231 /nfs/dbraw/zinc/88/82/31/348888231.db2.gz RGFHVLRJKYVFQN-ZCFIWIBFSA-N -2 0 238.330 1.401 40 0 BDABRL O=C([O-])c1cc2c(c(C(=O)[O-])c1O)CCCC2 ZINC000004416605 182558748 /nfs/dbraw/zinc/55/87/48/182558748.db2.gz POGLPROHWAQHJB-UHFFFAOYSA-N -2 0 236.223 1.667 40 0 BDABRL O=P([O-])([O-])c1ccccc1Br ZINC000001600101 383909116 /nfs/dbraw/zinc/90/91/16/383909116.db2.gz JFSDFUSYPBGANG-UHFFFAOYSA-N -2 0 236.989 1.252 40 0 BDABRL Nc1nc2ccccc2c(C(=O)[O-])c1C(=O)[O-] ZINC000026506516 387443850 /nfs/dbraw/zinc/44/38/50/387443850.db2.gz ZABITISDVQRBCI-UHFFFAOYSA-N -2 0 232.195 1.213 40 0 BDABRL CC(C)[C@@H](CC[C@H](C)C(=O)[O-])C(=O)[O-] ZINC000003845743 167393638 /nfs/dbraw/zinc/39/36/38/167393638.db2.gz PYGSKCQLRSKAOQ-JGVFFNPUSA-N -2 0 202.250 1.844 40 0 BDABRL Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1CC(=O)[O-] ZINC000100126721 168133334 /nfs/dbraw/zinc/13/33/34/168133334.db2.gz OHCQARRYISJLGE-NSHDSACASA-N -2 0 246.266 1.808 40 0 BDABRL COc1cccc(-n2[n-]c(C(=O)[O-])cc2=O)c1 ZINC000077367924 175239809 /nfs/dbraw/zinc/23/98/09/175239809.db2.gz IQBRWLPOYHHFPI-UHFFFAOYSA-N -2 0 234.211 1.285 40 0 BDABRL COc1ccccc1-n1[n-]c(C(=O)[O-])cc1=O ZINC000217706087 175312956 /nfs/dbraw/zinc/31/29/56/175312956.db2.gz ZDSMARODXSXRJJ-UHFFFAOYSA-N -2 0 234.211 1.285 40 0 BDABRL O=C([O-])c1ccc2c(c1)CC[C@@H](C(=O)[O-])N2 ZINC000040539587 323409773 /nfs/dbraw/zinc/40/97/73/323409773.db2.gz CCZFVMBBVJAIGF-VIFPVBQESA-N -2 0 221.212 1.196 40 0 BDABRL Cc1ccc(C(=O)[O-])cc1NC(=O)/C=C\C(=O)[O-] ZINC000036720483 178442065 /nfs/dbraw/zinc/44/20/65/178442065.db2.gz GDFJRRCRYWMLBN-PLNGDYQASA-N -2 0 249.222 1.273 40 0 BDABRL C[C@@H](Nc1ccc(Cl)cc1C(=O)[O-])C(=O)[O-] ZINC000017021299 342919404 /nfs/dbraw/zinc/91/94/04/342919404.db2.gz BGSTVHUNEJAPRS-RXMQYKEDSA-N -2 0 243.646 1.923 40 0 BDABRL C[C@@H](Nc1cc(Cl)ccc1C(=O)[O-])C(=O)[O-] ZINC000017021297 342919511 /nfs/dbraw/zinc/91/95/11/342919511.db2.gz BTLDSPPYTDPTAL-RXMQYKEDSA-N -2 0 243.646 1.923 40 0 BDABRL O=C([O-])C(F)(C(=O)[O-])C1CCCCC1 ZINC000585142647 343876979 /nfs/dbraw/zinc/87/69/79/343876979.db2.gz RLKLIZBQWCKQJV-UHFFFAOYSA-N -2 0 204.197 1.444 40 0 BDABRL O=C([O-])[C@H]1C=C[C@H](C(=O)[O-])c2ccccc21 ZINC000001564619 352194709 /nfs/dbraw/zinc/19/47/09/352194709.db2.gz FMPOSZITAILTAE-UWVGGRQHSA-N -2 0 218.208 1.593 40 0 BDABRL N[C@H](c1ccccc1)C(F)(F)P(=O)([O-])[O-] ZINC000095887361 384405009 /nfs/dbraw/zinc/40/50/09/384405009.db2.gz XTVXSSGYDBSAMT-SSDOTTSWSA-N -2 0 237.142 1.457 40 0 BDABRL O=C([O-])C/C(=C/c1cccc(O)c1)C(=O)[O-] ZINC000078578166 384450790 /nfs/dbraw/zinc/45/07/90/384450790.db2.gz GAMYCNNWJUAQFE-YWEYNIOJSA-N -2 0 222.196 1.335 40 0 BDABRL O=C([O-])C1(C(=O)[O-])[C@@H]2CCCCCC[C@H]21 ZINC000003852248 384871455 /nfs/dbraw/zinc/87/14/55/384871455.db2.gz LGOHMXCZCZCTLH-HTQZYQBOSA-N -2 0 212.245 1.742 40 0 BDABRL O=C([O-])C1=NN(c2ccc(F)cc2)C(=O)C1 ZINC000106634852 384926049 /nfs/dbraw/zinc/92/60/49/384926049.db2.gz VQWAGFOQLMIMNZ-UHFFFAOYSA-N -2 0 222.175 1.415 40 0 BDABRL CC1(C)[C@@](C)(C(=O)[O-])CC[C@]1(C)C(=O)[O-] ZINC000007010818 411220347 /nfs/dbraw/zinc/22/03/47/411220347.db2.gz WYYSEKAAKFGNSL-GHMZBOCLSA-N -2 0 214.261 1.988 40 0 BDABRL O=C([O-])/C=C/[C@@H](O)CCCCCCCC(=O)[O-] ZINC000034028085 640349687 /nfs/dbraw/zinc/34/96/87/640349687.db2.gz UHLUIRZFRDVZGV-DDXVTDLHSA-N -2 0 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1.715 40 0 BDABRL CCc1ccc(-n2[n-]c(C(=O)[O-])cc2=O)cc1 ZINC000077362487 384403898 /nfs/dbraw/zinc/40/38/98/384403898.db2.gz RMZQNMZMURWAQG-UHFFFAOYSA-N -2 0 232.239 1.839 40 0 BDABRL O=C([O-])C[C@H](Nc1ccccc1)C(=O)[O-] ZINC000003954321 384886638 /nfs/dbraw/zinc/88/66/38/384886638.db2.gz LUHMZMOENSCJAC-QMMMGPOBSA-N -2 0 209.201 1.026 40 0 in-vitro BDABRL CC1(C)C(C(=O)[O-])(C(=O)[O-])CC[C@]1(C)C(=O)[O-] ZINC000085398731 385165962 /nfs/dbraw/zinc/16/59/62/385165962.db2.gz UCIOQQGFUCQENM-SNVBAGLBSA-N -3 0 244.243 1.053 40 0 BDABRL COc1cc(C(=O)[O-])cc(CC(=O)[O-])c1OC ZINC000225723899 388842783 /nfs/dbraw/zinc/84/27/83/388842783.db2.gz JGUPVTHAXLNZAR-UHFFFAOYSA-N -2 0 240.211 1.029 40 0 BDABRL CC1(C)[C@@H](CC(=O)[O-])C[C@H]1CC(=O)[O-] ZINC000001700901 168005476 /nfs/dbraw/zinc/00/54/76/168005476.db2.gz PCRVHQBDCRKTGV-KNVOCYPGSA-N -2 0 200.234 1.598 40 0 BDABRL Cc1ccc(C[C@H](CC(=O)[O-])C(=O)[O-])cc1 ZINC000000249050 342681281 /nfs/dbraw/zinc/68/12/81/342681281.db2.gz CBRJMHNWUUTCDW-SNVBAGLBSA-N -2 0 222.240 1.713 40 0 BDABRL CC12[C@@H](C(=O)[O-])C1(c1ccccc1)[C@H]2C(=O)[O-] ZINC000005048610 342757059 /nfs/dbraw/zinc/75/70/59/342757059.db2.gz BXHRTRVZIKDPAV-RFZWMSCOSA-N -2 0 232.235 1.360 40 0 BDABRL Cc1cccc(-n2[n-]c(C(=O)[O-])cc2=O)c1 ZINC000042411243 179000740 /nfs/dbraw/zinc/00/07/40/179000740.db2.gz XWPLBQLRJHWYFZ-UHFFFAOYSA-N -2 0 218.212 1.585 40 0 BDABRL O=C([O-])C1[C@@H]2C=C[C@H]3C(C(=O)[O-])[C@H]4C=C[C@H]1C4C23 ZINC000101049012 384367754 /nfs/dbraw/zinc/36/77/54/384367754.db2.gz IWODBGOLHQAYHC-PHVHJKITSA-N -2 0 246.262 1.252 40 0 BDABRL O=C([O-])COc1ccc(Cl)cc1C(=O)[O-] ZINC000001605842 384422314 /nfs/dbraw/zinc/42/23/14/384422314.db2.gz WXOXOMZXUQKTBM-UHFFFAOYSA-N -2 0 230.603 1.502 40 0 BDABRL CC1(C)C(C(=O)[O-])(C(=O)[O-])CC[C@@]1(C)C(=O)[O-] ZINC000085398734 385164170 /nfs/dbraw/zinc/16/41/70/385164170.db2.gz UCIOQQGFUCQENM-JTQLQIEISA-N -3 0 244.243 1.053 40 0 BDABRL CC1(C)[C@H](CC(=O)[O-])C[C@H]1CC(=O)[O-] ZINC000001700903 168005371 /nfs/dbraw/zinc/00/53/71/168005371.db2.gz PCRVHQBDCRKTGV-BQBZGAKWSA-N -2 0 200.234 1.598 40 0 BDABRL Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1CC(=O)[O-] ZINC000020153765 168133684 /nfs/dbraw/zinc/13/36/84/168133684.db2.gz OHCQARRYISJLGE-LLVKDONJSA-N -2 0 246.266 1.808 40 0 BDABRL CC[C@@H](COC[C@H](CC)C(=O)[O-])C(=O)[O-] ZINC000001627264 170850289 /nfs/dbraw/zinc/85/02/89/170850289.db2.gz UEVNEMDQBCJAOQ-YUMQZZPRSA-N -2 0 218.249 1.225 40 0 BDABRL O=C([O-])[C@@H]1Cc2ccccc2C[C@@H]1C(=O)[O-] ZINC000039258221 343316900 /nfs/dbraw/zinc/31/69/00/343316900.db2.gz PDIYUGFOSZZYOF-AOOOYVTPSA-N -2 0 220.224 1.187 40 0 BDABRL CC(C)[C@@]1(C(=O)[O-])CC[C@](C)(C(=O)[O-])O1 ZINC000003846258 346582167 /nfs/dbraw/zinc/58/21/67/346582167.db2.gz LZIXTQVXBKQFGI-NXEZZACHSA-N -2 0 216.233 1.120 40 0 BDABRL O=C([O-])C/C(=C/c1cccs1)C(=O)[O-] ZINC000039294014 350333629 /nfs/dbraw/zinc/33/36/29/350333629.db2.gz IFOJJCRPWRUDTG-XQRVVYSFSA-N -2 0 212.226 1.691 40 0 BDABRL CC1(C)[C@]2(C)CC[C@@]1(C(=O)[O-])[C@H]2C(=O)[O-] ZINC000242687976 259544933 /nfs/dbraw/zinc/54/49/33/259544933.db2.gz VBJQVDLAQWAGAK-FZYJTZEISA-N -2 0 212.245 1.598 40 0 BDABRL O=C([O-])C[C@H]1CCCC[C@@H]1CC(=O)[O-] ZINC000000398906 182484830 /nfs/dbraw/zinc/48/48/30/182484830.db2.gz VWLPAWSXKLKROQ-HTQZYQBOSA-N -2 0 200.234 1.742 40 0 BDABRL O=C([O-])c1cc(C(=O)[O-])c2ccc(F)cc2n1 ZINC000199806582 182553244 /nfs/dbraw/zinc/55/32/44/182553244.db2.gz CBLIRJURPBDLNN-UHFFFAOYSA-N -2 0 235.170 1.770 40 0 BDABRL O=C([O-])CNc1ccc(Cl)cc1C(=O)[O-] ZINC000034385478 385278096 /nfs/dbraw/zinc/27/80/96/385278096.db2.gz CMPGYPAVCJOGJW-UHFFFAOYSA-N -2 0 229.619 1.535 40 0 BDABRL CCC(=O)Nc1cc(C(=O)[O-])ccc1C(=O)[O-] ZINC000013391929 168243543 /nfs/dbraw/zinc/24/35/43/168243543.db2.gz KUMCKXXKJSXGGT-UHFFFAOYSA-N -2 0 237.211 1.432 40 0 BDABRL CC[C@H](C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000003844123 171238578 /nfs/dbraw/zinc/23/85/78/171238578.db2.gz LMBGUMXFFSTFDX-ZETCQYMHSA-N -2 0 208.213 1.963 40 0 BDABRL CC(C)C[C@H]([N-]C(=O)C(F)(F)F)C(=O)[O-] ZINC000005454194 342764283 /nfs/dbraw/zinc/76/42/83/342764283.db2.gz NTPXJGMMHSVWMF-YFKPBYRVSA-N -2 0 227.182 1.164 40 0 BDABRL O=C([O-])[C@@H]1Cc2ccccc2C[C@H]1C(=O)[O-] ZINC000039258222 343317116 /nfs/dbraw/zinc/31/71/16/343317116.db2.gz PDIYUGFOSZZYOF-NXEZZACHSA-N -2 0 220.224 1.187 40 0 BDABRL C[C@@H]1CC(CC(=O)[O-])(C(=O)[O-])C[C@H](C)O1 ZINC000001669302 188274366 /nfs/dbraw/zinc/27/43/66/188274366.db2.gz NRMOEYZJVUBLMB-UZRSXYIYSA-N -2 0 216.233 1.120 40 0 BDABRL CC(C)[C@H](CC[C@@H](C)C(=O)[O-])C(=O)[O-] ZINC000003845742 188336786 /nfs/dbraw/zinc/33/67/86/188336786.db2.gz PYGSKCQLRSKAOQ-SFYZADRCSA-N -2 0 202.250 1.844 40 0 BDABRL O=C([O-])c1cc2c(cccc2C(=O)[O-])[nH]1 ZINC000002524874 368144088 /nfs/dbraw/zinc/14/40/88/368144088.db2.gz GBQRSEVKSZQWFF-UHFFFAOYSA-N -2 0 205.169 1.564 40 0 BDABRL O=C([O-])c1ccc(S(=O)(=O)[O-])cc1Cl ZINC000002379240 182571621 /nfs/dbraw/zinc/57/16/21/182571621.db2.gz ZTRKCBFXSUUQGS-UHFFFAOYSA-N -2 0 236.632 1.285 40 0 BDABRL O=C([O-])CCOC(=O)c1ccccc1C(=O)[O-] ZINC000077311440 386161276 /nfs/dbraw/zinc/16/12/76/386161276.db2.gz OSXPVFSMSBQPBU-UHFFFAOYSA-N -2 0 238.195 1.016 40 0 in-vitro BDABRL O=C([O-])Cn1c(=O)c2sccc2[n-]c1=S ZINC000000425436 386328132 /nfs/dbraw/zinc/32/81/32/386328132.db2.gz VAJQSHGYXCSNSZ-UHFFFAOYSA-N -2 0 242.281 1.205 40 0 BDABRL O=C([O-])c1ccc2c(c1)CC[C@H](C(=O)[O-])N2 ZINC000040539585 387783219 /nfs/dbraw/zinc/78/32/19/387783219.db2.gz CCZFVMBBVJAIGF-SECBINFHSA-N -2 0 221.212 1.196 40 0 BDABRL Cc1cc(C)cc(-n2[n-]c(C(=O)[O-])cc2=O)c1 ZINC000042411252 398015111 /nfs/dbraw/zinc/01/51/11/398015111.db2.gz LJXFKRVQKAKYJD-UHFFFAOYSA-N -2 0 232.239 1.893 40 0 BDABRL COc1ccc2[n-]c([O-])c(C(C)=O)c(=O)c2c1 ZINC000008603317 175229018 /nfs/dbraw/zinc/22/90/18/175229018.db2.gz HBWMCJRGJNEKJE-UHFFFAOYSA-N -2 0 233.223 1.857 40 0 BDABRL C[C@@H](C(=O)[O-])/C(=C/c1ccccc1)C(=O)[O-] ZINC000001706046 175622283 /nfs/dbraw/zinc/62/22/83/175622283.db2.gz JWJQNWSYPNFNCX-FBHKUJJOSA-N -2 0 220.224 1.875 40 0 BDABRL C[C@H](C(=O)[O-])/C(=C/c1ccccc1)C(=O)[O-] ZINC000001706044 342710137 /nfs/dbraw/zinc/71/01/37/342710137.db2.gz JWJQNWSYPNFNCX-LRUQUBRESA-N -2 0 220.224 1.875 40 0 BDABRL Nc1cc(N)c(/C=C/C(=O)[O-])cc1/C=C/C(=O)[O-] ZINC000003845035 342738054 /nfs/dbraw/zinc/73/80/54/342738054.db2.gz DEGQQTAZSWEXKO-ZPUQHVIOSA-N -2 0 248.238 1.047 40 0 BDABRL [NH3+][C@@H](C(=O)[O-])c1ccc(O)c(Cl)c1 ZINC000008377559 346560368 /nfs/dbraw/zinc/56/03/68/346560368.db2.gz FLZDFFKRJPLFGS-SSDOTTSWSA-N -2 0 201.609 1.130 40 0 in-vitro BDABRL CSC(SC)=C(C(=O)[O-])P(=O)([O-])[O-] ZINC000001642564 383915811 /nfs/dbraw/zinc/91/58/11/383915811.db2.gz AIYQPHFFVMHKNV-UHFFFAOYSA-N -3 0 244.230 1.144 40 0 BDABRL O=C([O-])C(Nc1ccc2ccccc2c1)C(=O)[O-] ZINC000001675914 383921542 /nfs/dbraw/zinc/92/15/42/383921542.db2.gz IWMBSZFOVOGAKC-UHFFFAOYSA-N -2 0 245.234 1.790 40 0 BDABRL O=C([O-])C[C@H]1Cc2ccccc2[C@@H]1C(=O)[O-] ZINC000001709112 383928934 /nfs/dbraw/zinc/92/89/34/383928934.db2.gz UJRYLBLNNWQYOF-LDYMZIIASA-N -2 0 220.224 1.502 40 0 BDABRL O=C([O-])CC[C@H]1[C@@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2 ZINC000005179297 384106536 /nfs/dbraw/zinc/10/65/36/384106536.db2.gz WTOAIPITSVSPIO-WHQQTDPMSA-N -2 0 210.229 1.374 40 0 BDABRL O=C([O-])[C@]12C[C@@H]1C(=O)c1cc(F)ccc1O2 ZINC000103702426 384369878 /nfs/dbraw/zinc/36/98/78/384369878.db2.gz CMFJHHMSEXGISQ-HQJQHLMTSA-N -2 0 222.171 1.244 40 0 BDABRL O=C([O-])[C@@H]1[C@@H]2CC[C@H](C[C@@H]1C(=O)[O-])C21CC1 ZINC000245240355 388624665 /nfs/dbraw/zinc/62/46/65/388624665.db2.gz PKIYTJNFACUKEC-XGEHTFHBSA-N -2 0 224.256 1.598 40 0 BDABRL C[C@H](Sc1n[n-]c(=S)s1)C(=O)[O-] ZINC000002506720 177031178 /nfs/dbraw/zinc/03/11/78/177031178.db2.gz ZFPMEDPHSLEAQZ-REOHCLBHSA-N -2 0 222.316 1.392 40 0 BDABRL O=C([O-])[C@@H]1CC=C(Cl)C[C@H]1C(=O)[O-] ZINC000006855078 342784857 /nfs/dbraw/zinc/78/48/57/342784857.db2.gz HGJPJLDDSHYDAY-PHDIDXHHSA-N -2 0 204.609 1.305 40 0 BDABRL C[C@H](CC(=O)[O-])c1ccc(C(=O)[O-])cc1 ZINC000003846371 346582124 /nfs/dbraw/zinc/58/21/24/346582124.db2.gz VVMXEDDTMMULIZ-SSDOTTSWSA-N -2 0 208.213 1.963 40 0 BDABRL O=C([O-])C1([N-]C(=O)C(F)(F)F)CCCC1 ZINC000001732826 182089680 /nfs/dbraw/zinc/08/96/80/182089680.db2.gz OQXFDWCFWJQCPA-UHFFFAOYSA-N -2 0 225.166 1.062 40 0 BDABRL O=C([O-])Cc1n[n-]c(-c2ccccc2)cc1=O ZINC000005532152 384118220 /nfs/dbraw/zinc/11/82/20/384118220.db2.gz WLXOSTZENYZGDF-UHFFFAOYSA-N -2 0 230.223 1.064 40 0 BDABRL O=C([O-])/C=C(/CC(=O)[O-])c1ccc(O)cc1 ZINC000005662597 385044860 /nfs/dbraw/zinc/04/48/60/385044860.db2.gz VOWYJJSQRYBVGK-YVMONPNESA-N -2 0 222.196 1.335 40 0 BDABRL O=C([O-])C1(C(=O)[O-])CC2(CC3(CC(=O)C3)C2)C1 ZINC000096528026 385273597 /nfs/dbraw/zinc/27/35/97/385273597.db2.gz HFPKMAJAQBKSET-UHFFFAOYSA-N -2 0 238.239 1.065 40 0 BDABRL C[C@@H](Sc1n[n-]c(=S)s1)C(=O)[O-] ZINC000015440423 176010620 /nfs/dbraw/zinc/01/06/20/176010620.db2.gz ZFPMEDPHSLEAQZ-UWTATZPHSA-N -2 0 222.316 1.392 40 0 BDABRL O=C([O-])c1c[nH]c2ccc(C(=O)[O-])cc12 ZINC000075605394 491124945 /nfs/dbraw/zinc/12/49/45/491124945.db2.gz SRIRAOYPLOAVAG-UHFFFAOYSA-N -2 0 205.169 1.564 40 0 BDABRL O=C([O-])[C@@H]1CC=C(Cl)C[C@@H]1C(=O)[O-] ZINC000006855076 342784706 /nfs/dbraw/zinc/78/47/06/342784706.db2.gz HGJPJLDDSHYDAY-RITPCOANSA-N -2 0 204.609 1.305 40 0 BDABRL Cc1ccc([C@]2(C(=O)[O-])C[C@H]2C(=O)[O-])cc1 ZINC000039273985 343387692 /nfs/dbraw/zinc/38/76/92/343387692.db2.gz RIDXNPOAOROPNF-JOYOIKCWSA-N -2 0 220.224 1.422 40 0 BDABRL O=C([O-])[C@@H]1[C@H](C(=O)[S-])[C@@H]2CC[C@H]1C2 ZINC000005376669 188519604 /nfs/dbraw/zinc/51/96/04/188519604.db2.gz PDSKMLNYBSZYBN-BNHYGAARSA-N -2 0 200.259 1.190 40 0 BDABRL O=C([O-])C[C@H]1Cc2ccccc2[C@H]1C(=O)[O-] ZINC000001709113 383928747 /nfs/dbraw/zinc/92/87/47/383928747.db2.gz UJRYLBLNNWQYOF-KCJUWKMLSA-N -2 0 220.224 1.502 40 0 BDABRL C[C@]1(C(=O)[O-])CC(Cl)=CC[C@@H]1C(=O)[O-] ZINC000001707307 383929195 /nfs/dbraw/zinc/92/91/95/383929195.db2.gz CPEAUYHJHFGAAP-MUWHJKNJSA-N -2 0 218.636 1.695 40 0 BDABRL [O-]C([O-])(C(F)(F)F)C(F)(F)Cl ZINC000004329289 384056926 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