smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C(=O)[O-])cc(Br)c1[O-] ZINC000001651942 342707115 /nfs/dbraw/zinc/70/71/15/342707115.db2.gz FGOVBTMEPVEFCJ-UHFFFAOYSA-N -2 3 247.044 1.862 50 0 BDAAHL CC(=O)c1ccc(Nc2nc([O-])cc(=O)[n-]2)cc1 ZINC000005817138 351068497 /nfs/dbraw/zinc/06/84/97/351068497.db2.gz VVPFQUBZEMCKOQ-UHFFFAOYSA-N -2 3 245.238 1.544 50 0 BDAAHL CC[C@@H](C)Sc1nc([O-])cc(=O)[n-]1 ZINC000018227436 385038104 /nfs/dbraw/zinc/03/81/04/385038104.db2.gz WWGZKYNFFKZCFX-RXMQYKEDSA-N -2 3 200.263 1.366 50 0 BDAAHL Cc1c([O-])n(-c2ccccc2)c(=S)[n-]c1=O ZINC000101481756 410774862 /nfs/dbraw/zinc/77/48/62/410774862.db2.gz MOXGQEXICVJFHU-UHFFFAOYSA-N -2 3 234.280 1.909 50 0 BDAAHL CCOC(=O)c1oc(C(=O)OCC)c([O-])c1[O-] ZINC000000132981 170309559 /nfs/dbraw/zinc/30/95/59/170309559.db2.gz JGCMPUKYPRCPRE-UHFFFAOYSA-N -2 3 244.199 1.044 50 0 BDAAHL O=C([O-])c1cccc(C=Cc2nccc(=O)[n-]2)c1 ZINC000126451888 592724461 /nfs/dbraw/zinc/72/44/61/592724461.db2.gz JIZNZNQAXUOPKK-SNAWJCMRSA-N -2 3 242.234 1.639 50 0 BDAAHL CCc1cc2c(CC(=O)[O-])cc(=O)oc2cc1[O-] ZINC000000408767 342686955 /nfs/dbraw/zinc/68/69/55/342686955.db2.gz OIXIDDWJPGGZOK-UHFFFAOYSA-N -2 3 248.234 1.688 50 0 BDAAHL O=S(=O)([O-])c1cc([O-])c2ccccc2c1 ZINC000001669722 342707852 /nfs/dbraw/zinc/70/78/52/342707852.db2.gz HKWPUUYEGGDLJF-UHFFFAOYSA-N -2 3 224.237 1.792 50 0 BDAAHL Cc1ccc2c(S(=O)(=O)[O-])ccc([O-])c2n1 ZINC000002023103 342714671 /nfs/dbraw/zinc/71/46/71/342714671.db2.gz RDYCCKHYFOQHOD-UHFFFAOYSA-N -2 3 239.252 1.496 50 0 BDAAHL CC1(C)[C@@H](C(=O)[O-])[C@@H]1C(=O)Nc1ccccc1[O-] ZINC000034926295 187257091 /nfs/dbraw/zinc/25/70/91/187257091.db2.gz DXAGQZHCBYSYJF-NXEZZACHSA-N -2 3 249.266 1.688 50 0 BDAAHL O=C([O-])c1ccnc(C(F)(F)F)c1[O-] ZINC000238685166 345109068 /nfs/dbraw/zinc/10/90/68/345109068.db2.gz OTSFUAWMOUAIHT-UHFFFAOYSA-N -2 3 207.107 1.504 50 0 BDAAHL O=c1cc([O-])n(Cc2ccco2)c(=S)[n-]1 ZINC000100312329 183261114 /nfs/dbraw/zinc/26/11/14/183261114.db2.gz PEWMVNQUOKSVGP-UHFFFAOYSA-N -2 3 224.241 1.665 50 0 BDAAHL CC(=O)c1cc(C(C)=O)c([O-])c(C)c1[O-] ZINC000000157788 383835853 /nfs/dbraw/zinc/83/58/53/383835853.db2.gz VTXPYYTZBSOMMH-UHFFFAOYSA-N -2 3 208.213 1.811 50 0 BDAAHL O=C([O-])Cc1cc(=O)[n-]c(-c2ccccc2)n1 ZINC000040351564 384148043 /nfs/dbraw/zinc/14/80/43/384148043.db2.gz ANCRXYBBGOQMPO-UHFFFAOYSA-N -2 3 230.223 1.064 50 0 BDAAHL Cn1c(-c2ccccc2[O-])n[n-]c1=S ZINC000000309548 342682879 /nfs/dbraw/zinc/68/28/79/342682879.db2.gz KHBFENUKVIPGPG-UHFFFAOYSA-N -2 3 207.258 1.850 50 0 BDAAHL Nc1cccc2c([O-])cc(S(=O)(=O)[O-])cc12 ZINC000001641027 342706898 /nfs/dbraw/zinc/70/68/98/342706898.db2.gz GGZZISOUXJHYOY-UHFFFAOYSA-N -2 3 239.252 1.374 50 0 BDAAHL O=S(=O)([O-])c1cc([O-])c2cc(O)ccc2c1 ZINC000005252429 187247722 /nfs/dbraw/zinc/24/77/22/187247722.db2.gz FBYMBFPXCCVIRA-UHFFFAOYSA-N -2 3 240.236 1.498 50 0 BDAAHL Cc1ccc(F)c(-n2cc([O-])c(C(=O)[O-])n2)c1 ZINC000036721615 343322867 /nfs/dbraw/zinc/32/28/67/343322867.db2.gz NZTKUJCXIAFBFM-UHFFFAOYSA-N -2 3 236.202 1.724 50 0 BDAAHL O=C(Nc1ccncc1[O-])c1ccc([O-])cc1F ZINC000095993010 182387451 /nfs/dbraw/zinc/38/74/51/182387451.db2.gz OZHJBKJBABNSAY-UHFFFAOYSA-N -2 3 248.213 1.884 50 0 BDAAHL O=C([O-])CC([O-])(C(F)(F)F)C(F)(F)F ZINC000002039468 182431445 /nfs/dbraw/zinc/43/14/45/182431445.db2.gz NOHJBOWARMTILE-UHFFFAOYSA-N -2 3 226.072 1.317 50 0 BDAAHL O=C([O-])c1cc(-c2ccccc2[O-])on1 ZINC000000810972 182550476 /nfs/dbraw/zinc/55/04/76/182550476.db2.gz UZFWPGDNEOHFBK-UHFFFAOYSA-N -2 3 205.169 1.745 50 0 BDAAHL Cc1ccc(-n2c([O-])cc(=O)[n-]c2=S)cc1C ZINC000000191682 132313181 /nfs/dbraw/zinc/31/31/81/132313181.db2.gz UEKLGJGTCBBZSI-UHFFFAOYSA-N -2 3 248.307 1.441 50 0 BDAAHL CCCCC1C(=O)[N-]C(=S)N=C1[O-] ZINC000012437171 169017598 /nfs/dbraw/zinc/01/75/98/169017598.db2.gz JWFWSXNUCDGMTO-UHFFFAOYSA-N -2 3 200.263 1.519 50 0 BDAAHL O=Cc1cc(Br)c([O-])cc1[O-] ZINC000034195603 385098093 /nfs/dbraw/zinc/09/80/93/385098093.db2.gz YIIXIVBXVLTMHQ-UHFFFAOYSA-N -2 3 217.018 1.673 50 0 BDAAHL COc1ccccc1Nc1nc([O-])cc(=O)[n-]1 ZINC000008914918 175336981 /nfs/dbraw/zinc/33/69/81/175336981.db2.gz XBZYYINKZWFKGN-UHFFFAOYSA-N -2 3 233.227 1.350 50 0 BDAAHL CSc1nc([O-])c(CC(C)C)c(=O)[n-]1 ZINC000016575371 342912562 /nfs/dbraw/zinc/91/25/62/342912562.db2.gz BKNJTWRWZBFMMD-UHFFFAOYSA-N -2 3 214.290 1.396 50 0 BDAAHL O=c1cc([O-])n(-c2ccc(F)cc2)c(=S)[n-]1 ZINC000014406331 347022876 /nfs/dbraw/zinc/02/28/76/347022876.db2.gz GTNLEPDQNQCYFW-UHFFFAOYSA-N -2 3 238.243 1.740 50 0 BDAAHL O=C([O-])c1ccccc1Nc1nc([O-])cs1 ZINC000016789968 362933857 /nfs/dbraw/zinc/93/38/57/362933857.db2.gz OLGRCFTYVAOPAX-UHFFFAOYSA-N -2 3 236.252 1.426 50 0 BDAAHL CCCCCCC1C(=O)[N-]C(=S)N=C1[O-] ZINC000002485749 371558663 /nfs/dbraw/zinc/55/86/63/371558663.db2.gz WRWZPPVSZOQUKT-UHFFFAOYSA-N -2 3 228.317 1.104 50 0 BDAAHL O=P([O-])([O-])Cc1nc2ccccc2[nH]1 ZINC000012296525 385855841 /nfs/dbraw/zinc/85/58/41/385855841.db2.gz BELRDOYOECQWFP-UHFFFAOYSA-N -2 3 212.145 1.241 50 0 biogenic BDAAHL CC(=O)c1c([O-])cc([O-])c(C(C)=O)c1O ZINC000000157843 386136555 /nfs/dbraw/zinc/13/65/55/386136555.db2.gz PIFFQYJYNWXNGE-UHFFFAOYSA-N -2 3 210.185 1.209 50 0 biogenic,in-vitro BDAAHL O=c1oc2cc([O-])cc([O-])c2c2c1CCC2 ZINC000006057133 187248697 /nfs/dbraw/zinc/24/86/97/187248697.db2.gz JZDAPLLTAVOOGR-UHFFFAOYSA-N -2 3 218.208 1.693 50 0 biogenic BDAAHL COc1cc(C(=O)CCC(=O)[O-])ccc1[O-] ZINC000036108805 343309290 /nfs/dbraw/zinc/30/92/90/343309290.db2.gz MITUCWWQUUFNNX-UHFFFAOYSA-N -2 3 224.212 1.448 50 0 BDAAHL O=C(c1cccnc1)c1ccc([O-])cc1[O-] ZINC000031775760 372105800 /nfs/dbraw/zinc/10/58/00/372105800.db2.gz DNFCTYMEKFFLFF-UHFFFAOYSA-N -2 3 215.208 1.724 50 0 BDAAHL O=C([O-])CCC(=O)Nc1cc(Cl)ccc1[O-] ZINC000000191332 383841640 /nfs/dbraw/zinc/84/16/40/383841640.db2.gz DKNAZEHSBRBUOP-UHFFFAOYSA-N -2 3 243.646 1.849 50 0 BDAAHL O=P([O-])([O-])Cc1ccc(F)c(F)c1 ZINC000238730549 386529819 /nfs/dbraw/zinc/52/98/19/386529819.db2.gz RBWZNPGUZZKJHV-UHFFFAOYSA-N -2 3 208.100 1.643 50 0 BDAAHL Nc1cc(Cl)ccc1-c1nc([O-])cc(=O)[n-]1 ZINC000082548996 398067608 /nfs/dbraw/zinc/06/76/08/398067608.db2.gz YGXCRMRROWYABS-UHFFFAOYSA-N -2 3 237.646 1.378 50 0 BDAAHL O=S(=O)([O-])c1ccc([O-])c2ccccc21 ZINC000001700071 342709990 /nfs/dbraw/zinc/70/99/90/342709990.db2.gz HGWQOFDAUWCQDA-UHFFFAOYSA-N -2 3 224.237 1.792 50 0 BDAAHL O=C([O-])c1cc(Cl)nc(Cl)c1[O-] ZINC000002525009 182555093 /nfs/dbraw/zinc/55/50/93/182555093.db2.gz LOQNBXJKGZGLCJ-UHFFFAOYSA-N -2 3 208.000 1.792 50 0 BDAAHL Cn1[n-]c(=O)c2c1nc(C1CC1)cc2C(=O)[O-] ZINC000032627068 385175784 /nfs/dbraw/zinc/17/57/84/385175784.db2.gz DJAGYHZCYMBGGO-UHFFFAOYSA-N -2 3 233.227 1.250 50 0 BDAAHL Cc1ccc(NC(=O)[C@H](C)C(=O)[O-])c([O-])c1 ZINC000263546097 135359435 /nfs/dbraw/zinc/35/94/35/135359435.db2.gz HAMHONNVCQJARM-ZETCQYMHSA-N -2 3 223.228 1.360 50 0 BDAAHL Cc1c([O-])ccc2c(C)c(CC(=O)[O-])c(=O)oc12 ZINC000002483181 177580454 /nfs/dbraw/zinc/58/04/54/177580454.db2.gz MCEZSAXDCRQSJM-UHFFFAOYSA-N -2 3 248.234 1.743 50 0 biogenic BDAAHL O=C([O-])c1cc(Br)c([O-])cc1O ZINC000000056594 342671858 /nfs/dbraw/zinc/67/18/58/342671858.db2.gz ZRBCISXJLHZOMS-UHFFFAOYSA-N -2 3 233.017 1.559 50 0 BDAAHL CCOc1cc(C(=O)CCC(=O)[O-])ccc1[O-] ZINC000003250335 342732001 /nfs/dbraw/zinc/73/20/01/342732001.db2.gz HMFFSXFQTCZSLY-UHFFFAOYSA-N -2 3 238.239 1.838 50 0 BDAAHL CC1(C)[C@H](C(=O)Nc2ccccc2[O-])[C@@H]1C(=O)[O-] ZINC000034926294 343280292 /nfs/dbraw/zinc/28/02/92/343280292.db2.gz DXAGQZHCBYSYJF-VHSXEESVSA-N -2 3 249.266 1.688 50 0 BDAAHL O=C([O-])c1ccc([O-])c(Br)c1 ZINC000002566180 358160243 /nfs/dbraw/zinc/16/02/43/358160243.db2.gz XMEQDAIDOBVHEK-UHFFFAOYSA-N -2 3 217.018 1.853 50 0 BDAAHL [O-]c1ccccc1C1=NO[C@@]([O-])(C(F)(F)F)C1 ZINC000000061008 183302658 /nfs/dbraw/zinc/30/26/58/183302658.db2.gz ARIYIZUTUBXKHZ-SECBINFHSA-N -2 3 247.172 1.768 50 0 BDAAHL O=C1[N-]c2cc([O-])c(Br)cc2C1=O ZINC000307333120 384033047 /nfs/dbraw/zinc/03/30/47/384033047.db2.gz CQWQAWKRPSQAMJ-UHFFFAOYSA-N -2 3 242.028 1.290 50 0 BDAAHL CCc1ccc(-n2c([O-])cc(=O)[n-]c2=S)cc1 ZINC000000449069 132313778 /nfs/dbraw/zinc/31/37/78/132313778.db2.gz MPGDWTLBPJJEPC-UHFFFAOYSA-N -2 3 248.307 1.387 50 0 BDAAHL CC(C)(C)[N-]S(=O)(=O)c1ccc(C(=O)[O-])o1 ZINC000032627110 166638450 /nfs/dbraw/zinc/63/84/50/166638450.db2.gz GNFFMTLNRGEWKJ-UHFFFAOYSA-N -2 3 247.272 1.055 50 0 BDAAHL CC[C@](N)(C(=O)[O-])c1ccc(C(=O)[O-])cc1 ZINC000002572469 342724935 /nfs/dbraw/zinc/72/49/35/342724935.db2.gz AIEFWRHRHFRLFT-LLVKDONJSA-N -2 3 223.228 1.033 50 0 in-vitro BDAAHL Nc1c(C(=O)[O-])cnc2ccc(C(=O)[O-])cc12 ZINC000014988285 342890423 /nfs/dbraw/zinc/89/04/23/342890423.db2.gz XTDGQTISPFLAIB-UHFFFAOYSA-N -2 3 232.195 1.213 50 0 BDAAHL CCS(=O)(=O)[N-]c1ccccc1[O-] ZINC000000364171 344729520 /nfs/dbraw/zinc/72/95/20/344729520.db2.gz GLTDWYHMWAFJKN-UHFFFAOYSA-N -2 3 201.247 1.154 50 0 BDAAHL [O-]c1ccc(Br)cc1-c1nn[n-]n1 ZINC000095218826 183267937 /nfs/dbraw/zinc/26/79/37/183267937.db2.gz OUYCKVCLMNETIA-UHFFFAOYSA-N -2 3 241.048 1.335 50 0 BDAAHL O=C([O-])CSC(=S)c1ccc([O-])cc1 ZINC000039243682 384906392 /nfs/dbraw/zinc/90/63/92/384906392.db2.gz KQUSARLKWLRAPY-UHFFFAOYSA-N -2 3 228.294 1.886 50 0 BDAAHL Cc1c([O-])ccc2c(CC(=O)[O-])cc(=O)oc12 ZINC000005234693 177623105 /nfs/dbraw/zinc/62/31/05/177623105.db2.gz PPUHPMUSEMDEJA-UHFFFAOYSA-N -2 3 234.207 1.434 50 0 BDAAHL [O-]C([O-])=C(O)c1ccc(Br)s1 ZINC000002559766 342724127 /nfs/dbraw/zinc/72/41/27/342724127.db2.gz HURJBJVXFHMXNU-UHFFFAOYSA-N -2 3 237.074 1.004 50 0 BDAAHL O=C([O-])c1nn(-c2ccccc2F)cc1[O-] ZINC000036721588 343322861 /nfs/dbraw/zinc/32/28/61/343322861.db2.gz LMPBFXBZBGSBLT-UHFFFAOYSA-N -2 3 222.175 1.415 50 0 BDAAHL O=C([O-])c1nnc2cc(Br)c[n-]c1-2 ZINC000206024878 188178272 /nfs/dbraw/zinc/17/82/72/188178272.db2.gz IZKLWDBZQAFKJY-UHFFFAOYSA-N -2 3 242.032 1.419 50 0 BDAAHL CC(C)CSc1nc([O-])cc(=O)[n-]1 ZINC000018087106 384498955 /nfs/dbraw/zinc/49/89/55/384498955.db2.gz RWZHSYSXUAUASX-UHFFFAOYSA-N -2 3 200.263 1.224 50 0 BDAAHL O=C([O-])Cc1ccc(Br)c([O-])c1 ZINC000083072638 386944064 /nfs/dbraw/zinc/94/40/64/386944064.db2.gz RMIUZKVIYWSGIS-UHFFFAOYSA-N -2 3 231.045 1.782 50 0 BDAAHL COc1ccc(CP(=O)([O-])[O-])cc1 ZINC000002571296 175114392 /nfs/dbraw/zinc/11/43/92/175114392.db2.gz XUAVFSMXCWTYNM-UHFFFAOYSA-N -2 3 202.146 1.373 50 0 BDAAHL CCCCC(=O)[N-]C(=O)c1ccccc1[O-] ZINC000002494002 342721289 /nfs/dbraw/zinc/72/12/89/342721289.db2.gz KUDWTNWOKRUQFZ-UHFFFAOYSA-N -2 3 221.256 1.839 50 0 BDAAHL O=C1[N-]C(=O)/C(=C/c2cc(Cl)ccc2[O-])N1 ZINC000004181235 398328878 /nfs/dbraw/zinc/32/88/78/398328878.db2.gz MTRZKJJPKVYORW-DAXSKMNVSA-N -2 3 238.630 1.226 50 0 BDAAHL O=c1[nH]c(=O)c2n(-c3ccccc3)[n-][n-]c1=2 ZINC000005016255 182790332 /nfs/dbraw/zinc/79/03/32/182790332.db2.gz WVJWLJDFVHKEON-SFYZADRCSA-N -2 3 216.200 1.108 50 0 BDAAHL O=C([O-])c1cc2n[n-]nc2c(Br)c1 ZINC000073633899 384259020 /nfs/dbraw/zinc/25/90/20/384259020.db2.gz YPEXABMLBITRHQ-UHFFFAOYSA-N -2 3 242.032 1.419 50 0 BDAAHL COc1cc([O-])c(C(C)=O)c(CC(=O)[O-])c1 ZINC000013660265 386711810 /nfs/dbraw/zinc/71/18/10/386711810.db2.gz UYUOIPIOTPMHKV-UHFFFAOYSA-N -2 3 224.212 1.231 50 0 biogenic,in-vitro BDAAHL COc1ccccc1CP(=O)([O-])[O-] ZINC000071773435 175331874 /nfs/dbraw/zinc/33/18/74/175331874.db2.gz UCXRYXBQDSFGJG-UHFFFAOYSA-N -2 3 202.146 1.373 50 0 BDAAHL CC(C)c1c[n-]n2c1nc(=S)[n-]c2=O ZINC000306707356 344409412 /nfs/dbraw/zinc/40/94/12/344409412.db2.gz RGISLMSLBUBTKY-UHFFFAOYSA-N -2 3 210.262 1.616 50 0 BDAAHL COc1cc(-c2nn[n-]n2)cc(Cl)c1[O-] ZINC000000795910 350095095 /nfs/dbraw/zinc/09/50/95/350095095.db2.gz IEIPJRRNOSZGIS-UHFFFAOYSA-N -2 3 226.623 1.234 50 0 BDAAHL O=c1[n-]c(C(F)(F)F)cc([O-])c1Cl ZINC000047218617 355367761 /nfs/dbraw/zinc/36/77/61/355367761.db2.gz AARVUCOXTBIKIU-UHFFFAOYSA-N -2 3 213.542 1.753 50 0 BDAAHL O=C([O-])c1cc([O-])c(Br)c(O)c1 ZINC000000056611 182557523 /nfs/dbraw/zinc/55/75/23/182557523.db2.gz NUTRHYYFCDEALP-UHFFFAOYSA-N -2 3 233.017 1.559 50 0 in-vitro BDAAHL O=C([O-])Cc1cc(Br)ccc1[O-] ZINC000066325507 383858249 /nfs/dbraw/zinc/85/82/49/383858249.db2.gz SKGHTMGJWQZJEI-UHFFFAOYSA-N -2 3 231.045 1.782 50 0 BDAAHL O=C([O-])c1cccc([O-])c1Br ZINC000082369423 384674867 /nfs/dbraw/zinc/67/48/67/384674867.db2.gz GBPZLKQDSNPABG-UHFFFAOYSA-N -2 3 217.018 1.853 50 0 BDAAHL [O-]C([O-])(c1nc2ccccc2s1)C(F)(F)F ZINC000012899226 386847848 /nfs/dbraw/zinc/84/78/48/386847848.db2.gz SXPMFEYSESOCLL-UHFFFAOYSA-N -2 3 249.213 1.996 50 0 BDAAHL O=C([O-])[C@H]1CC[C@@H](C(=O)[O-])N1Cc1ccccc1 ZINC000006529517 342778776 /nfs/dbraw/zinc/77/87/76/342778776.db2.gz QREMUNONTQIPQO-PHIMTYICSA-N -2 3 249.266 1.189 50 0 BDAAHL Nc1cccc2c(S(=O)(=O)[O-])ccc([O-])c12 ZINC000005933703 342771500 /nfs/dbraw/zinc/77/15/00/342771500.db2.gz SOXXKJYGIOINNC-UHFFFAOYSA-N -2 3 239.252 1.374 50 0 BDAAHL O=C([O-])[C@@H]1CC[C@@H](C(=O)[O-])N1Cc1ccccc1 ZINC000006529518 342778818 /nfs/dbraw/zinc/77/88/18/342778818.db2.gz QREMUNONTQIPQO-QWRGUYRKSA-N -2 3 249.266 1.189 50 0 BDAAHL N[C@H](C(=O)[O-])c1ccc(CCCC(=O)[O-])s1 ZINC000000518738 346959762 /nfs/dbraw/zinc/95/97/62/346959762.db2.gz FAGCMZWUGYFFLT-VIFPVBQESA-N -2 3 243.284 1.240 50 0 biogenic BDAAHL CCCCS(=O)(=O)[N-]c1ccccc1[O-] ZINC000008185074 372507528 /nfs/dbraw/zinc/50/75/28/372507528.db2.gz RZHUHHBVBSXVCQ-UHFFFAOYSA-N -2 3 229.301 1.934 50 0 BDAAHL O=C([O-])CC(=O)Nc1cc(Cl)ccc1[O-] ZINC000004928239 384227019 /nfs/dbraw/zinc/22/70/19/384227019.db2.gz YYFGSRQAXMFODY-UHFFFAOYSA-N -2 3 229.619 1.459 50 0 BDAAHL O=C([O-])c1cccc(-c2c[nH]c(=O)[n-]c2=O)c1 ZINC000065344626 385300523 /nfs/dbraw/zinc/30/05/23/385300523.db2.gz KZHXAYBLZWZJHK-UHFFFAOYSA-N -2 3 232.195 1.253 50 0 BDAAHL O=C([O-])[C@H]1CC[C@H](C(=O)[O-])N1Cc1ccccc1 ZINC000006529521 342778993 /nfs/dbraw/zinc/77/89/93/342778993.db2.gz QREMUNONTQIPQO-GHMZBOCLSA-N -2 3 249.266 1.189 50 0 BDAAHL O=c1cc([O-])nc(Cc2ccccc2)[n-]1 ZINC000016857314 342916435 /nfs/dbraw/zinc/91/64/35/342916435.db2.gz GOLXNPRSAZFLNL-UHFFFAOYSA-N -2 3 202.213 1.066 50 0 BDAAHL O=C([O-])c1ccccc1-c1n[nH]c(=S)[n-]1 ZINC000034926219 343280356 /nfs/dbraw/zinc/28/03/56/343280356.db2.gz JWOZQWKZSCWSJU-UHFFFAOYSA-N -2 3 221.241 1.459 50 0 BDAAHL [O-]c1ccccc1C1=NO[C@]([O-])(C(F)(F)F)C1 ZINC000000061009 183301890 /nfs/dbraw/zinc/30/18/90/183301890.db2.gz ARIYIZUTUBXKHZ-VIFPVBQESA-N -2 3 247.172 1.768 50 0 BDAAHL O=C([O-])c1ccc2nc3c(nc2c1)C([O-])=C3O ZINC000032219972 385137274 /nfs/dbraw/zinc/13/72/74/385137274.db2.gz LGPJVOZPQKPIIC-UHFFFAOYSA-N -2 3 230.179 1.583 50 0 BDAAHL O=C([O-])c1ccc2nc3c(nc2c1)C(O)=C3[O-] ZINC000032219972 385137280 /nfs/dbraw/zinc/13/72/80/385137280.db2.gz LGPJVOZPQKPIIC-UHFFFAOYSA-N -2 3 230.179 1.583 50 0 BDAAHL Cc1cccc(-n2c([O-])cc(=O)[n-]c2=S)c1C ZINC000000170702 132312964 /nfs/dbraw/zinc/31/29/64/132312964.db2.gz OBPGXLVTIMDYRA-UHFFFAOYSA-N -2 3 248.307 1.441 50 0 BDAAHL O=P([O-])([O-])CCCc1ccccc1 ZINC000034768564 323235759 /nfs/dbraw/zinc/23/57/59/323235759.db2.gz KAHDGZROTZTIJZ-UHFFFAOYSA-N -2 3 200.174 1.797 50 0 BDAAHL O=C([O-])c1ccc2c3c(cccc13)C(=O)[N-]C2=O ZINC000000335858 342683822 /nfs/dbraw/zinc/68/38/22/342683822.db2.gz CQMSFSGRORDUGC-UHFFFAOYSA-N -2 3 241.202 1.422 50 0 BDAAHL Cc1c(C)c2c([O-])cc([O-])cc2oc1=O ZINC000005955841 342772107 /nfs/dbraw/zinc/77/21/07/342772107.db2.gz YWBBXTBWPUJUMI-UHFFFAOYSA-N -2 3 206.197 1.821 50 0 biogenic BDAAHL S=c1[n-]c2cc(-c3nnn[n-]3)ccc2o1 ZINC000039389360 398329600 /nfs/dbraw/zinc/32/96/00/398329600.db2.gz QKFBUCWOXFBFIB-UHFFFAOYSA-N -2 3 219.229 1.297 50 0 BDAAHL S=c1[n-]c2cc(-c3nn[n-]n3)ccc2o1 ZINC000039389360 398329601 /nfs/dbraw/zinc/32/96/01/398329601.db2.gz QKFBUCWOXFBFIB-UHFFFAOYSA-N -2 3 219.229 1.297 50 0 BDAAHL O=S(=O)([O-])c1ccc([O-])c2ncccc12 ZINC000006079985 188102848 /nfs/dbraw/zinc/10/28/48/188102848.db2.gz LGDFHDKSYGVKDC-UHFFFAOYSA-N -2 3 225.225 1.187 50 0 in-vitro,metabolite BDAAHL CC(C)[C@H](NC(=O)c1ccccc1[O-])C(=O)[O-] ZINC000004892429 188226408 /nfs/dbraw/zinc/22/64/08/188226408.db2.gz ZGTWJHITZWZFKG-JTQLQIEISA-N -2 3 237.255 1.231 50 0 BDAAHL O=C(Nc1cccc([O-])c1F)c1ncccc1[O-] ZINC000133657953 182371850 /nfs/dbraw/zinc/37/18/50/182371850.db2.gz KIXGIZUNLNHMAQ-UHFFFAOYSA-N -2 3 248.213 1.884 50 0 BDAAHL CC(C)[C@@H](NC(=O)c1ccc([O-])cc1)C(=O)[O-] ZINC000000517554 385394560 /nfs/dbraw/zinc/39/45/60/385394560.db2.gz YPGXLNKTTHNTDX-SNVBAGLBSA-N -2 3 237.255 1.231 50 0 biogenic BDAAHL Nc1cc([O-])c(Br)c(C(=O)[O-])c1 ZINC000204931305 537808286 /nfs/dbraw/zinc/80/82/86/537808286.db2.gz AUFLCCSPFRHACG-UHFFFAOYSA-N -2 3 232.033 1.435 50 0 BDAAHL O=C([O-])CC[P@@](=O)([O-])CN1CCCCC1 ZINC000000186024 383842759 /nfs/dbraw/zinc/84/27/59/383842759.db2.gz YSMXKACOTLCUTQ-UHFFFAOYSA-N -2 3 235.220 1.175 50 0 BDAAHL O=C([O-])CC[P@](=O)([O-])CN1CCCCC1 ZINC000000186024 383842762 /nfs/dbraw/zinc/84/27/62/383842762.db2.gz YSMXKACOTLCUTQ-UHFFFAOYSA-N -2 3 235.220 1.175 50 0 BDAAHL O=P([O-])([O-])Cc1c(F)cccc1F ZINC000114134423 384026354 /nfs/dbraw/zinc/02/63/54/384026354.db2.gz BNNGITGCJOYNHF-UHFFFAOYSA-N -2 3 208.100 1.643 50 0 BDAAHL O=C([O-])C1CCN(C(=O)c2ccc([O-])cc2)CC1 ZINC000019396677 384520116 /nfs/dbraw/zinc/52/01/16/384520116.db2.gz XWPJFXVGCLQFTN-UHFFFAOYSA-N -2 3 249.266 1.329 50 0 BDAAHL O=C(c1ccccc1[O-])c1c(=O)[n-]c(=O)[nH]c1[O-] ZINC000103561346 387474487 /nfs/dbraw/zinc/47/44/87/387474487.db2.gz DAXMTRRVQMYPSY-UHFFFAOYSA-N -3 3 248.194 1.072 50 0 BDAAHL Cc1ccc(-n2c([O-])cc(=O)[n-]c2=S)c(C)c1 ZINC000000170698 132312871 /nfs/dbraw/zinc/31/28/71/132312871.db2.gz XJYFURXFFISHJN-UHFFFAOYSA-N -2 3 248.307 1.441 50 0 BDAAHL CCc1ccccc1-n1c([O-])cc(=O)[n-]c1=S ZINC000000459859 132313690 /nfs/dbraw/zinc/31/36/90/132313690.db2.gz XBTAPHRGKMYYOF-UHFFFAOYSA-N -2 3 248.307 1.387 50 0 BDAAHL COC(=O)Nc1ccc(C(=O)[O-])cc1[O-] ZINC000037473956 343346361 /nfs/dbraw/zinc/34/63/61/343346361.db2.gz PSYSRJKBJBODPT-UHFFFAOYSA-N -2 3 211.173 1.269 50 0 BDAAHL O=C([O-])CSc1n[n-]c(-c2ccco2)n1 ZINC000000285733 383851565 /nfs/dbraw/zinc/85/15/65/383851565.db2.gz DRKDHTIUTZPSCI-UHFFFAOYSA-N -2 3 225.229 1.241 50 0 BDAAHL O=C([O-])CSc1nc(-c2ccco2)n[n-]1 ZINC000000285733 383851569 /nfs/dbraw/zinc/85/15/69/383851569.db2.gz DRKDHTIUTZPSCI-UHFFFAOYSA-N -2 3 225.229 1.241 50 0 BDAAHL S=c1[n-]nc2c(=S)[n-]c3ccccc3n12 ZINC000100203348 383902417 /nfs/dbraw/zinc/90/24/17/383902417.db2.gz FYTBEPMFYXFJKF-UHFFFAOYSA-N -2 3 234.309 1.855 50 0 BDAAHL O=C([O-])CSC(=S)[N-]c1ccccn1 ZINC000001560659 383904046 /nfs/dbraw/zinc/90/40/46/383904046.db2.gz AFAFUUWGMJHGTR-UHFFFAOYSA-N -2 3 228.298 1.596 50 0 BDAAHL CC(C)CCSc1nc([O-])cc(=O)[n-]1 ZINC000018118492 385041824 /nfs/dbraw/zinc/04/18/24/385041824.db2.gz YUAXLASWSDPSBU-UHFFFAOYSA-N -2 3 214.290 1.614 50 0 BDAAHL Cc1cc(C)cc(-n2c([O-])cc(=O)[n-]c2=S)c1 ZINC000000170689 132312950 /nfs/dbraw/zinc/31/29/50/132312950.db2.gz VGZIPOWRDDDGOW-UHFFFAOYSA-N -2 3 248.307 1.441 50 0 BDAAHL Cc1ccc(C)c(-n2c([O-])cc(=O)[n-]c2=S)c1 ZINC000001407674 132314182 /nfs/dbraw/zinc/31/41/82/132314182.db2.gz AZIWYKYCZSEVIJ-UHFFFAOYSA-N -2 3 248.307 1.441 50 0 BDAAHL CC[C@H](C)Sc1nc([O-])cc(=O)[n-]1 ZINC000018227437 171357369 /nfs/dbraw/zinc/35/73/69/171357369.db2.gz WWGZKYNFFKZCFX-YFKPBYRVSA-N -2 3 200.263 1.366 50 0 BDAAHL O=C([O-])c1cc([O-])c(F)cc1Br ZINC000072137447 491122361 /nfs/dbraw/zinc/12/23/61/491122361.db2.gz NRRQMEMDKNSMOV-UHFFFAOYSA-N -2 3 235.008 1.992 50 0 BDAAHL COc1cc(C(=O)[O-])cc(Cl)c1[O-] ZINC000000156570 342677894 /nfs/dbraw/zinc/67/78/94/342677894.db2.gz XBRYEHVBBMSSCG-UHFFFAOYSA-N -2 3 202.593 1.752 50 0 BDAAHL O=C([O-])c1cc([O-])cc(Br)c1 ZINC000012956775 342861981 /nfs/dbraw/zinc/86/19/81/342861981.db2.gz WGIBEMRBLBGETQ-UHFFFAOYSA-N -2 3 217.018 1.853 50 0 BDAAHL O=C([O-])c1cnc(Cc2ccccc2)[n-]c1=O ZINC000020134324 342971058 /nfs/dbraw/zinc/97/10/58/342971058.db2.gz CQGRPRHGLJHRRU-UHFFFAOYSA-N -2 3 230.223 1.059 50 0 BDAAHL CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)Nc1ccccc1[O-] ZINC000034926297 187594524 /nfs/dbraw/zinc/59/45/24/187594524.db2.gz DXAGQZHCBYSYJF-ZJUUUORDSA-N -2 3 249.266 1.688 50 0 BDAAHL Cc1cc(=O)[n-]c(-c2ccccc2[O-])n1 ZINC000013130596 384348865 /nfs/dbraw/zinc/34/88/65/384348865.db2.gz FGYLXWYKNBVUNF-UHFFFAOYSA-N -2 3 202.213 1.451 50 0 BDAAHL CC[C@@](N)(C(=O)[O-])c1ccc(C(=O)[O-])cc1 ZINC000003995785 171193409 /nfs/dbraw/zinc/19/34/09/171193409.db2.gz AIEFWRHRHFRLFT-NSHDSACASA-N -2 3 223.228 1.033 50 0 in-vitro BDAAHL O=C([O-])/C=C/C(=O)Nc1cc(Cl)ccc1[O-] ZINC000005137631 344966357 /nfs/dbraw/zinc/96/63/57/344966357.db2.gz BUSNWOXTYXOIGD-ONEGZZNKSA-N -2 3 241.630 1.625 50 0 BDAAHL O=C([O-])C1CCN(c2ccc(=S)[n-]n2)CC1 ZINC000020849629 132331739 /nfs/dbraw/zinc/33/17/39/132331739.db2.gz GBPFRUKAGXTMGX-UHFFFAOYSA-N -2 3 239.300 1.066 50 0 BDAAHL O=C([O-])Cc1cnc(-c2cccc(F)c2)[n-]c1=O ZINC000065336638 409992343 /nfs/dbraw/zinc/99/23/43/409992343.db2.gz WJWQUGVMBMNRQU-UHFFFAOYSA-N -2 3 248.213 1.203 50 0 BDAAHL Nc1ccc2c([O-])cc(S(=O)(=O)[O-])cc2c1 ZINC000001683639 342709068 /nfs/dbraw/zinc/70/90/68/342709068.db2.gz KYARBIJYVGJZLB-UHFFFAOYSA-N -2 3 239.252 1.374 50 0 in-vitro BDAAHL CCCCSc1nc([O-])cc(=O)[n-]1 ZINC000013777799 342871873 /nfs/dbraw/zinc/87/18/73/342871873.db2.gz FRPDHTGXKVGMLG-UHFFFAOYSA-N -2 3 200.263 1.368 50 0 BDAAHL Nc1ccc2cc([O-])cc(S(=O)(=O)[O-])c2c1 ZINC000003844817 346581171 /nfs/dbraw/zinc/58/11/71/346581171.db2.gz NWYPJANFHLUNFH-UHFFFAOYSA-N -2 3 239.252 1.374 50 0 BDAAHL O=C1[N-]C(=O)/C(=C\c2ccc([O-])c(Cl)c2)N1 ZINC000013942006 188343833 /nfs/dbraw/zinc/34/38/33/188343833.db2.gz NTGFRCCWVXVTOT-QPJJXVBHSA-N -2 3 238.630 1.226 50 0 BDAAHL [O-]c1ccccc1-c1n[n-]c(=S)n1CCO ZINC000015083188 183101536 /nfs/dbraw/zinc/10/15/36/183101536.db2.gz UUWDTBXJVWEBGC-UHFFFAOYSA-N -2 3 237.284 1.306 50 0 BDAAHL CC[C@@H](C)C1C(=O)[N-]C(=S)N=C1[O-] ZINC000005686566 384124793 /nfs/dbraw/zinc/12/47/93/384124793.db2.gz BLSSQUNLOYTCIY-SCSAIBSYSA-N -2 3 200.263 1.278 50 0 BDAAHL CC[C@H](C)C1C(=O)[N-]C(=S)N=C1[O-] ZINC000005686606 384128216 /nfs/dbraw/zinc/12/82/16/384128216.db2.gz BLSSQUNLOYTCIY-BYPYZUCNSA-N -2 3 200.263 1.278 50 0 BDAAHL O=C([O-])c1cc(Br)cc2n[n-]nc21 ZINC000073633825 384259410 /nfs/dbraw/zinc/25/94/10/384259410.db2.gz SRLIKUKKKGJCOR-UHFFFAOYSA-N -2 3 242.032 1.419 50 0 BDAAHL CCc1c([O-])nc(N2CCCCC2)[n-]c1=O ZINC000010035341 132319442 /nfs/dbraw/zinc/31/94/42/132319442.db2.gz CDCIZNJEWKXASI-UHFFFAOYSA-N -2 3 223.276 1.028 50 0 BDAAHL Cc1cc(Cl)c([O-])cc1OCC(=O)[O-] ZINC000068593263 178061483 /nfs/dbraw/zinc/06/14/83/178061483.db2.gz BVDLJZXNQCPLAM-UHFFFAOYSA-N -2 3 216.620 1.817 50 0 BDAAHL Cc1cc(C)cc(CP(=O)([O-])[O-])c1 ZINC000002178966 342716666 /nfs/dbraw/zinc/71/66/66/342716666.db2.gz HMGKACHCJFWEEX-UHFFFAOYSA-N -2 3 200.174 1.981 50 0 BDAAHL CC(C)[C@@H](NC(=O)c1ccccc1[O-])C(=O)[O-] ZINC000004892433 384087525 /nfs/dbraw/zinc/08/75/25/384087525.db2.gz ZGTWJHITZWZFKG-SNVBAGLBSA-N -2 3 237.255 1.231 50 0 BDAAHL CC(C)[C@H](NC(=O)c1ccc([O-])cc1)C(=O)[O-] ZINC000000517553 385394626 /nfs/dbraw/zinc/39/46/26/385394626.db2.gz YPGXLNKTTHNTDX-JTQLQIEISA-N -2 3 237.255 1.231 50 0 biogenic BDAAHL COc1ccc(Cc2c([O-])nc[n-]c2=O)cc1 ZINC000008829114 175118018 /nfs/dbraw/zinc/11/80/18/175118018.db2.gz BZOYUGBBHFLYKE-UHFFFAOYSA-N -2 3 232.239 1.075 50 0 BDAAHL COc1cccc(-c2ncc(C(=O)[O-])c(=O)[n-]2)c1 ZINC000022124089 175237197 /nfs/dbraw/zinc/23/71/97/175237197.db2.gz UJIVDKRPJUYDBA-UHFFFAOYSA-N -2 3 246.222 1.144 50 0 BDAAHL O=C([O-])[C@@H]1CCCN1C(=O)c1ccccc1[O-] ZINC000022143909 343042324 /nfs/dbraw/zinc/04/23/24/343042324.db2.gz RQLIRNHFEYPHIB-VIFPVBQESA-N -2 3 235.239 1.081 50 0 BDAAHL COc1ccc(Nc2nc([O-])cc(=O)[n-]2)cc1 ZINC000005720517 347033516 /nfs/dbraw/zinc/03/35/16/347033516.db2.gz MPQXRHXKHXECFP-UHFFFAOYSA-N -2 3 233.227 1.350 50 0 BDAAHL CCc1cc(=O)oc2cc([O-])cc([O-])c12 ZINC000005908522 384137209 /nfs/dbraw/zinc/13/72/09/384137209.db2.gz YSXZYOIJQXZLGI-UHFFFAOYSA-N -2 3 206.197 1.767 50 0 BDAAHL Cc1ccc(C(=O)C([O-])([O-])C(F)(F)F)cc1 ZINC000004324216 178371901 /nfs/dbraw/zinc/37/19/01/178371901.db2.gz JTAKWPJCSZPSGW-UHFFFAOYSA-N -2 3 234.173 1.421 50 0 BDAAHL O=C([O-])c1nn(-c2ccc(F)cc2F)cc1[O-] ZINC000036721578 343322888 /nfs/dbraw/zinc/32/28/88/343322888.db2.gz VNRMGIYUWUEYEC-UHFFFAOYSA-N -2 3 240.165 1.554 50 0 BDAAHL O=S(=O)([O-])c1cc([O-])cc2ccccc21 ZINC000005935114 357337555 /nfs/dbraw/zinc/33/75/55/357337555.db2.gz RZMZJYAMZGWBLB-UHFFFAOYSA-N -2 3 224.237 1.792 50 0 BDAAHL CCOc1cc(-c2nn[n-]n2)cc(Cl)c1[O-] ZINC000002734346 346224826 /nfs/dbraw/zinc/22/48/26/346224826.db2.gz BGRJJNMLRRMUAY-UHFFFAOYSA-N -2 3 240.650 1.624 50 0 BDAAHL O=C([O-])Cc1ccc(Br)cc1[O-] ZINC000083072635 384742321 /nfs/dbraw/zinc/74/23/21/384742321.db2.gz GIJMGBHHZPLOHP-UHFFFAOYSA-N -2 3 231.045 1.782 50 0 BDAAHL COC(=O)c1cc(=O)c2cccc([O-])c2[n-]1 ZINC000015116125 386025823 /nfs/dbraw/zinc/02/58/23/386025823.db2.gz PPWQGCSEQFBFKG-UHFFFAOYSA-N -2 3 219.196 1.433 50 0 BDAAHL Cc1ccc(NC(=O)[C@@H](C)C(=O)[O-])c([O-])c1 ZINC000263546096 135359690 /nfs/dbraw/zinc/35/96/90/135359690.db2.gz HAMHONNVCQJARM-SSDOTTSWSA-N -2 3 223.228 1.360 50 0 BDAAHL O=C([O-])c1cnc(CCc2ccccc2)[n-]c1=O ZINC000049468539 343598779 /nfs/dbraw/zinc/59/87/79/343598779.db2.gz CWTDFWBSOKAKCX-UHFFFAOYSA-N -2 3 244.250 1.253 50 0 BDAAHL Cc1nc(C(C)(C)C)[n-]c(=O)c1C(=O)[O-] ZINC000012769722 384334317 /nfs/dbraw/zinc/33/43/17/384334317.db2.gz CQQUJYBDIREBBN-UHFFFAOYSA-N -2 3 210.233 1.074 50 0 BDAAHL O=C([O-])c1cccc(Nc2nc([O-])cs2)c1 ZINC000001134764 342697663 /nfs/dbraw/zinc/69/76/63/342697663.db2.gz HTKXUEDHHKANNP-UHFFFAOYSA-N -2 3 236.252 1.426 50 0 BDAAHL O=C([O-])c1ccc(-c2nc(Cl)n[n-]2)cc1 ZINC000040162983 343397470 /nfs/dbraw/zinc/39/74/70/343397470.db2.gz FXHPTDNLKRJKAB-UHFFFAOYSA-N -2 3 223.619 1.823 50 0 BDAAHL O=C([O-])Cc1nc(C(F)(F)F)ccc1[O-] ZINC000238609923 386508598 /nfs/dbraw/zinc/50/85/98/386508598.db2.gz QNXSNAHYAFCOAE-UHFFFAOYSA-N -2 3 221.134 1.433 50 0 BDAAHL O=C([O-])Cc1ccc([O-])c(Br)c1 ZINC000002566063 387470975 /nfs/dbraw/zinc/47/09/75/387470975.db2.gz BFVCOQXPSXVGPS-UHFFFAOYSA-N -2 3 231.045 1.782 50 0 BDAAHL Cc1ccc(C(=O)N[C@H]2C[C@@H](C(=O)[O-])C2)c([O-])c1 ZINC000263339055 135348051 /nfs/dbraw/zinc/34/80/51/135348051.db2.gz RNRLPTAGZJJLOV-DTORHVGOSA-N -2 3 249.266 1.294 50 0 BDAAHL O=C([O-])CCCC(=O)Nc1ccccc1[O-] ZINC000005679651 384124042 /nfs/dbraw/zinc/12/40/42/384124042.db2.gz NCEVJMUZIPFQSW-UHFFFAOYSA-N -2 3 223.228 1.586 50 0 BDAAHL O=C([O-])c1ccccc1-c1nc(Cl)n[n-]1 ZINC000061715007 385135823 /nfs/dbraw/zinc/13/58/23/385135823.db2.gz QBDVXAISXBSKGK-UHFFFAOYSA-N -2 3 223.619 1.823 50 0 BDAAHL Cc1ccc(C(=O)NC2(C(=O)[O-])CCC2)c([O-])c1 ZINC000164866882 388249556 /nfs/dbraw/zinc/24/95/56/388249556.db2.gz XHANNEANUYAEKD-UHFFFAOYSA-N -2 3 249.266 1.438 50 0 BDAAHL Cc1ccc(NC(=O)/C=C/C(=O)[O-])c([O-])c1 ZINC000033421145 344740791 /nfs/dbraw/zinc/74/07/91/344740791.db2.gz NYMVZACXRKNURW-SNAWJCMRSA-N -2 3 221.212 1.280 50 0 BDAAHL CC(C)(C[S@](=O)c1ccc([O-])cc1)C(=O)[O-] ZINC000012336848 384311853 /nfs/dbraw/zinc/31/18/53/384311853.db2.gz LMCJCLABELTAGC-MRXNPFEDSA-N -2 3 242.296 1.611 50 0 BDAAHL [O-]c1ccc(Cl)cc1CN=Nc1nnn[n-]1 ZINC000252631182 364470299 /nfs/dbraw/zinc/47/02/99/364470299.db2.gz VJFSCMPVCARPJJ-UHFFFAOYSA-N -2 3 238.638 1.005 50 0 BDAAHL [O-]c1ccc(Cl)cc1CN=Nc1nn[n-]n1 ZINC000252631182 364470301 /nfs/dbraw/zinc/47/03/01/364470301.db2.gz VJFSCMPVCARPJJ-UHFFFAOYSA-N -2 3 238.638 1.005 50 0 BDAAHL O=C([O-])CSc1n[n-]c(-c2cccs2)n1 ZINC000000131386 383830098 /nfs/dbraw/zinc/83/00/98/383830098.db2.gz MAZQOFWUNXOPKQ-UHFFFAOYSA-N -2 3 241.297 1.710 50 0 BDAAHL Cc1ccc(-n2c([O-])cc(=O)[n-]c2=S)cc1 ZINC000000198041 132313247 /nfs/dbraw/zinc/31/32/47/132313247.db2.gz LWFJHKOZGOMKST-UHFFFAOYSA-N -2 3 234.280 1.133 50 0 BDAAHL CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)Nc1ccccc1[O-] ZINC000034926296 168005406 /nfs/dbraw/zinc/00/54/06/168005406.db2.gz DXAGQZHCBYSYJF-UWVGGRQHSA-N -2 3 249.266 1.688 50 0 BDAAHL O=C([O-])[C@H]1CCCN1C(=O)c1ccccc1[O-] ZINC000022143912 343042427 /nfs/dbraw/zinc/04/24/27/343042427.db2.gz RQLIRNHFEYPHIB-SECBINFHSA-N -2 3 235.239 1.081 50 0 BDAAHL CC(C)(C)Sc1nc([O-])cc(=O)[n-]1 ZINC000006262600 344389256 /nfs/dbraw/zinc/38/92/56/344389256.db2.gz YGWGHZWZKSCWIQ-UHFFFAOYSA-N -2 3 200.263 1.366 50 0 BDAAHL CC(C)(C[S@@](=O)c1ccc([O-])cc1)C(=O)[O-] ZINC000012336847 188460050 /nfs/dbraw/zinc/46/00/50/188460050.db2.gz LMCJCLABELTAGC-INIZCTEOSA-N -2 3 242.296 1.611 50 0 BDAAHL O=C([O-])CCc1cn2cccc([O-])c2n1 ZINC000217963717 357266461 /nfs/dbraw/zinc/26/64/61/357266461.db2.gz MMGFGHHRORYYFP-UHFFFAOYSA-N -2 3 206.201 1.057 50 0 BDAAHL O=C([O-])Cc1cnc(-c2ccccc2)[n-]c1=O ZINC000020134346 384581065 /nfs/dbraw/zinc/58/10/65/384581065.db2.gz FXZCBKVJUDZPHN-UHFFFAOYSA-N -2 3 230.223 1.064 50 0 BDAAHL CC(C)(CC(=O)[O-])CC(=O)[N-]C1=NCCS1 ZINC000006305545 387789833 /nfs/dbraw/zinc/78/98/33/387789833.db2.gz FVDUNBNLTXCLHF-UHFFFAOYSA-N -2 3 244.316 1.096 50 0 BDAAHL O=C([O-])c1cc(=O)[n-]c(-c2ccccc2)n1 ZINC000004992574 342755959 /nfs/dbraw/zinc/75/59/59/342755959.db2.gz SNFPSSBYDIFPOX-UHFFFAOYSA-N -2 3 216.196 1.135 50 0 BDAAHL O=C([O-])c1cnc(-c2ccccc2)[n-]c1=O ZINC000008729707 342803885 /nfs/dbraw/zinc/80/38/85/342803885.db2.gz HADBIMYTRIMUAO-UHFFFAOYSA-N -2 3 216.196 1.547 50 0 BDAAHL O=C([O-])c1cnc(-c2ccc(F)cc2)[n-]c1=O ZINC000020135969 342971240 /nfs/dbraw/zinc/97/12/40/342971240.db2.gz BQTLNACROYQVRJ-UHFFFAOYSA-N -2 3 234.186 1.274 50 0 BDAAHL O=C(c1ccc[nH]1)c1c([O-])cccc1[O-] ZINC000071773886 384000130 /nfs/dbraw/zinc/00/01/30/384000130.db2.gz AHAUQCJBMMUQMB-UHFFFAOYSA-N -2 3 203.197 1.657 50 0 BDAAHL Cc1nc(-c2ccccc2)[n-]c(=O)c1CC(=O)[O-] ZINC000008964399 384228092 /nfs/dbraw/zinc/22/80/92/384228092.db2.gz BEJFMSFRYZHYHL-UHFFFAOYSA-N -2 3 244.250 1.785 50 0 BDAAHL O=C([O-])c1ccc(Br)c([O-])c1 ZINC000012471554 259304686 /nfs/dbraw/zinc/30/46/86/259304686.db2.gz PAJSESFUWIYFNF-UHFFFAOYSA-N -2 3 217.018 1.853 50 0 BDAAHL Nc1ccc2cc(S(=O)(=O)[O-])cc([O-])c2c1 ZINC000001648146 342707118 /nfs/dbraw/zinc/70/71/18/342707118.db2.gz HBZVNWNSRNTWPS-UHFFFAOYSA-N -2 3 239.252 1.374 50 0 BDAAHL O=C([O-])c1nn(-c2cccc(F)c2)cc1[O-] ZINC000036721586 343322878 /nfs/dbraw/zinc/32/28/78/343322878.db2.gz GNVISLUCVVHPCS-UHFFFAOYSA-N -2 3 222.175 1.415 50 0 BDAAHL O=C([O-])c1cccc(-c2nc(Cl)n[n-]2)c1 ZINC000040162982 343397495 /nfs/dbraw/zinc/39/74/95/343397495.db2.gz KRNKCMLPKRDEFE-UHFFFAOYSA-N -2 3 223.619 1.823 50 0 BDAAHL N[C@@H](C(=O)[O-])c1ccc(CCCC(=O)[O-])s1 ZINC000000518739 346959833 /nfs/dbraw/zinc/95/98/33/346959833.db2.gz FAGCMZWUGYFFLT-SECBINFHSA-N -2 3 243.284 1.240 50 0 biogenic BDAAHL O=C([O-])CCC(=O)Nc1ccccc1[O-] ZINC000000261086 182433286 /nfs/dbraw/zinc/43/32/86/182433286.db2.gz KHPAYIYVNRVFCK-UHFFFAOYSA-N -2 3 209.201 1.196 50 0 BDAAHL O=c1c2c([n-]nc1[O-])C(=Cc1ccccc1)CC2 ZINC000006565681 537931828 /nfs/dbraw/zinc/93/18/28/537931828.db2.gz JFVGTLODRUOYPF-CSKARUKUSA-N -2 3 240.262 1.962 50 0 BDAAHL