smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])CC1=C([O-])C(=CNc2ccccc2)SC1=S ZINC000022018689 346247411 /nfs/dbraw/zinc/24/74/11/346247411.db2.gz KXRSJMKDGUUNRG-CBFJXKFUSA-N -2 3 293.369 2.674 50 0 CFAAHL COc1ccc(-c2coc3cc([O-])cc([O-])c3c2=O)cc1 ZINC000018847037 372147003 /nfs/dbraw/zinc/14/70/03/372147003.db2.gz WUADCCWRTIWANL-UHFFFAOYSA-N -2 3 284.267 2.880 50 0 endogenous,in-man CFAAHL COc1ccccc1-c1coc2cc([O-])cc([O-])c2c1=O ZINC000006556138 170212744 /nfs/dbraw/zinc/21/27/44/170212744.db2.gz DCUDWBFIVIMNPA-UHFFFAOYSA-N -2 3 284.267 2.880 50 0 CFAAHL O=c1cc(-c2ccccc2)oc2cc([O-])cc([O-])c12 ZINC000003872070 371820749 /nfs/dbraw/zinc/82/07/49/371820749.db2.gz RTIXKCRFFJGDFG-UHFFFAOYSA-N -2 3 254.241 2.871 50 0 endogenous,in-man CFAAHL CCCc1c2ccc(OCC(=O)[O-])cc2oc1C(=O)[O-] ZINC000009575665 170381832 /nfs/dbraw/zinc/38/18/32/170381832.db2.gz NRMRNEGYGVYYAR-UHFFFAOYSA-N -2 3 278.260 2.547 50 0 CFAAHL O=C([N-]C(=O)c1c(F)cccc1Cl)c1ccccc1[O-] ZINC000000157597 371544768 /nfs/dbraw/zinc/54/47/68/371544768.db2.gz TUBNZOXCIPJJAQ-UHFFFAOYSA-N -2 3 293.681 2.755 50 0 CFAAHL O=P([O-])([O-])[C@@H](NCc1cccs1)c1ccsc1 ZINC000012997451 372009226 /nfs/dbraw/zinc/00/92/26/372009226.db2.gz BTFGKLCWRNNKBO-SNVBAGLBSA-N -2 3 289.318 2.776 50 0 CFAAHL O=S(=O)(CCc1ccccc1)[N-]c1cc(F)ccc1[O-] ZINC000089832435 374959154 /nfs/dbraw/zinc/95/91/54/374959154.db2.gz TVVZMAPKAWEIOI-UHFFFAOYSA-N -2 3 295.335 2.516 50 0 CFAAHL O=c1c2ccc([O-])cc2occ1-c1ccc(O)cc1[O-] ZINC000006525252 170209893 /nfs/dbraw/zinc/20/98/93/170209893.db2.gz ZCTNPCRBEWXCGP-UHFFFAOYSA-N -2 3 270.240 2.577 50 0 endogenous,in-man CFAAHL [O-]c1csc([N-]c2nc(-c3ccccc3)cs2)n1 ZINC000005491293 371882254 /nfs/dbraw/zinc/88/22/54/371882254.db2.gz YULCUMBOJUSBNU-UHFFFAOYSA-N -2 3 275.358 2.851 50 0 CFAAHL [O-]c1ccccc1-c1n[n-]c(=S)n1Cc1ccco1 ZINC000013110861 372014433 /nfs/dbraw/zinc/01/44/33/372014433.db2.gz QXSDNFDKXSETTF-UHFFFAOYSA-N -2 3 273.317 2.955 50 0 CFAAHL O=C(Nc1ccc(F)cc1)c1c([O-])[n-]c2ccccc2c1=O ZINC000016971919 372123806 /nfs/dbraw/zinc/12/38/06/372123806.db2.gz CFQWDHJNINIZPM-UHFFFAOYSA-N -2 3 298.273 2.625 50 0 CFAAHL CCC(C)(C)c1ccc([O-])c(N2C[C@H](C(=O)[O-])CC2=O)c1 ZINC000065467857 373876012 /nfs/dbraw/zinc/87/60/12/373876012.db2.gz WFTROMNTFVDCRC-SNVBAGLBSA-N -2 3 291.347 2.517 50 0 CFAAHL O=c1[nH]c2ccccc2c([O-])c1-c1nc2ccccc2[n-]1 ZINC000006494041 285200262 /nfs/dbraw/zinc/20/02/62/285200262.db2.gz YXCWBNCDJZEBKY-UHFFFAOYSA-N -2 3 277.283 2.777 50 0 CFAAHL O=c1c(O)c(-c2ccc([O-])cc2)oc2cc([O-])ccc12 ZINC000006093351 170175673 /nfs/dbraw/zinc/17/56/73/170175673.db2.gz OBWHQJYOOCRPST-UHFFFAOYSA-N -2 3 270.240 2.577 50 0 aggregator,endogenous,in-man CFAAHL O=C(C=C([O-])c1ccc(F)cc1)c1ccccc1[O-] ZINC000000275456 371574159 /nfs/dbraw/zinc/57/41/59/371574159.db2.gz LCNADOUVNLWSDQ-UHFFFAOYSA-N -2 3 258.248 2.987 50 0 CFAAHL Cc1cc(=O)[n-]c(NN=Cc2c([O-])ccc3ccccc32)n1 ZINC000254868243 383472446 /nfs/dbraw/zinc/47/24/46/383472446.db2.gz RSCIHAAMIYYCJP-UHFFFAOYSA-N -2 3 294.314 2.795 50 0 CFAAHL CC[C@H](C)c1c([O-])nc(SCC(C)C)[n-]c1=O ZINC000005129440 287785458 /nfs/dbraw/zinc/78/54/58/287785458.db2.gz KVFFDFAFYMUEEB-QMMMGPOBSA-N -2 3 256.371 2.737 50 0 CFAAHL COc1cc([O-])cc2occ(-c3ccc([O-])cc3)c(=O)c12 ZINC000013124366 295005204 /nfs/dbraw/zinc/00/52/04/295005204.db2.gz YSINCDVRUMTOPK-UHFFFAOYSA-N -2 3 284.267 2.880 50 0 biogenic,in-vitro CFAAHL CC(C)(C)O[N-]C(=O)CCc1ccc([O-])c(Cl)c1 ZINC000165415266 348038802 /nfs/dbraw/zinc/03/88/02/348038802.db2.gz XHYWHMPEFGTRQA-UHFFFAOYSA-N -2 3 271.744 2.825 50 0 CFAAHL O=C(Nc1cccc(F)c1)c1c([O-])[n-]c2ccccc2c1=O ZINC000017994901 372137769 /nfs/dbraw/zinc/13/77/69/372137769.db2.gz WPUHBOJUTFQPOE-UHFFFAOYSA-N -2 3 298.273 2.625 50 0 CFAAHL Cc1nc(-c2ccccc2[O-])n(-c2ccccc2C(=O)[O-])n1 ZINC000065336653 373857141 /nfs/dbraw/zinc/85/71/41/373857141.db2.gz IGMBZYHYNJAVHG-UHFFFAOYSA-N -2 3 295.298 2.647 50 0 CFAAHL O=c1cc(-c2ccccc2[O-])oc2cc([O-])cc([O-])c12 ZINC000006095504 170176146 /nfs/dbraw/zinc/17/61/46/170176146.db2.gz OFYPDAKTVZXXPC-UHFFFAOYSA-N -3 3 270.240 2.577 50 0 biogenic,in-vitro CFAAHL Cc1nc(-c2ccccc2[O-])n(-c2cccc(C(=O)[O-])c2)n1 ZINC000072370099 176383984 /nfs/dbraw/zinc/38/39/84/176383984.db2.gz SDUIXDKUTHHIGA-UHFFFAOYSA-N -2 3 295.298 2.647 50 0 CFAAHL O=P([O-])([O-])[C@H](NCc1cccs1)c1ccsc1 ZINC000012997454 372009993 /nfs/dbraw/zinc/00/99/93/372009993.db2.gz BTFGKLCWRNNKBO-JTQLQIEISA-N -2 3 289.318 2.776 50 0 CFAAHL O=C([O-])[C@@H]1CC=CC[C@H]1C(=O)Nc1cc(Cl)ccc1[O-] ZINC000005567997 170114533 /nfs/dbraw/zinc/11/45/33/170114533.db2.gz ZIBWVAWHUSHKDM-NXEZZACHSA-N -2 3 295.722 2.651 50 0 CFAAHL O=C([O-])c1n[nH]c(N=Nc2ccc([O-])c3ccccc23)n1 ZINC000252622909 383421858 /nfs/dbraw/zinc/42/18/58/383421858.db2.gz OFOSWDYMFNWHFT-UHFFFAOYSA-N -2 3 283.247 2.777 50 0 CFAAHL CC1(C)[C@H](C(=O)Nc2ccccc2[O-])CC[C@@]1(C)C(=O)[O-] ZINC000004906895 170039847 /nfs/dbraw/zinc/03/98/47/170039847.db2.gz UAGPWYKSZXTIMQ-QFYYESIMSA-N -2 3 291.347 2.858 50 0 CFAAHL O=C([O-])[C@H]1CC=CC[C@H]1C(=O)Nc1cc(Cl)ccc1[O-] ZINC000005567994 170114794 /nfs/dbraw/zinc/11/47/94/170114794.db2.gz ZIBWVAWHUSHKDM-ZJUUUORDSA-N -2 3 295.722 2.651 50 0 CFAAHL O=C([O-])c1cccc(C=Cc2nccc(=O)[n-]2)c1Cl ZINC000606442099 351270414 /nfs/dbraw/zinc/27/04/14/351270414.db2.gz PZELKOMUVYCEKA-PLNGDYQASA-N -2 3 276.679 2.704 50 0 CFAAHL CC(=NNc1cccc(C(=O)[O-])c1)c1ccccc1[O-] ZINC000252475064 383410066 /nfs/dbraw/zinc/41/00/66/383410066.db2.gz RVLZUFRTUWBZIX-UHFFFAOYSA-N -2 3 270.288 2.927 50 0 CFAAHL O=C(Nc1ccc([O-])cc1F)c1ccc(F)cc1[O-] ZINC000124572622 187143514 /nfs/dbraw/zinc/14/35/14/187143514.db2.gz BQEUKHUUEDKCOR-UHFFFAOYSA-N -2 3 265.215 2.628 50 0 CFAAHL Cc1ccc(NC(=O)c2c([O-])[n-]c3ccccc3c2=O)cc1 ZINC000017028490 372126568 /nfs/dbraw/zinc/12/65/68/372126568.db2.gz KZOBDMVFXFGUBS-UHFFFAOYSA-N -2 3 294.310 2.794 50 0 CFAAHL O=C([O-])CCCCCCCCCCP(=O)([O-])[O-] ZINC000039337611 372777628 /nfs/dbraw/zinc/77/76/28/372777628.db2.gz PPPBZNXJGBLLPM-UHFFFAOYSA-N -3 3 266.274 2.760 50 0 CFAAHL CC[C@H](C)Sc1nc([O-])c([C@@H](C)CC)c(=O)[n-]1 ZINC000005072917 170064297 /nfs/dbraw/zinc/06/42/97/170064297.db2.gz QTZSDMJQYWXVQF-YUMQZZPRSA-N -2 3 256.371 2.880 50 0 CFAAHL CC[C@@H](C)c1c([O-])nc(S[C@@H](C)CC)[n-]c1=O ZINC000005072916 170064471 /nfs/dbraw/zinc/06/44/71/170064471.db2.gz QTZSDMJQYWXVQF-SFYZADRCSA-N -2 3 256.371 2.880 50 0 CFAAHL O=C([O-])c1ccc(/C=C2/Cc3c(cccc3[O-])C2=O)cc1 ZINC000069895275 346902875 /nfs/dbraw/zinc/90/28/75/346902875.db2.gz QXAJQHKIHULNPO-WQLSENKSSA-N -2 3 280.279 2.913 50 0 CFAAHL CCOc1cc(C=C2SC(=O)[N-]C2=O)cc(Cl)c1[O-] ZINC000013843870 372051914 /nfs/dbraw/zinc/05/19/14/372051914.db2.gz PUFKPTVLAIZWKH-UITAMQMPSA-N -2 3 299.735 2.768 50 0 CFAAHL CC(=O)Nc1ccc([O-])c(C(=O)C=C([O-])c2ccccc2)c1 ZINC000100244431 375616992 /nfs/dbraw/zinc/61/69/92/375616992.db2.gz HVWJLKMSOKDDPD-UHFFFAOYSA-N -2 3 297.310 2.806 50 0 CFAAHL CC(C)CN(CC(=O)[O-])Cc1cccc([O-])c1Cl ZINC000328327095 382547295 /nfs/dbraw/zinc/54/72/95/382547295.db2.gz GUBURNKRCJYDIR-UHFFFAOYSA-N -2 3 271.744 2.588 50 0 CFAAHL CCCc1c([O-])nc(SCc2ccccc2)[n-]c1=O ZINC000009031514 170361690 /nfs/dbraw/zinc/36/16/90/170361690.db2.gz ISBMBIOIDLEZFK-UHFFFAOYSA-N -2 3 276.361 2.720 50 0 CFAAHL O=c1oc2cc([O-])ccc2c2c1-c1ccc([O-])cc1OCC2 ZINC000144793792 347942399 /nfs/dbraw/zinc/94/23/99/347942399.db2.gz PIMKUNSPQPDNTP-UHFFFAOYSA-N -2 3 296.278 2.806 50 0 CFAAHL Cc1cc(S(=O)(=O)c2ccc([O-])c(C)c2)ccc1[O-] ZINC000000057104 371518951 /nfs/dbraw/zinc/51/89/51/371518951.db2.gz XTEGBRKTHOUETR-UHFFFAOYSA-N -2 3 278.329 2.547 50 0 CFAAHL O=C([O-])c1cnc(/C=C\c2ccc([O-])c(F)c2)s1 ZINC000436650994 383863060 /nfs/dbraw/zinc/86/30/60/383863060.db2.gz UDBPZGQULYIFNE-RQOWECAXSA-N -2 3 265.265 2.856 50 0 CFAAHL CC1(C)[C@@H](C(=O)Nc2ccccc2[O-])CC[C@]1(C)C(=O)[O-] ZINC000004906903 170039704 /nfs/dbraw/zinc/03/97/04/170039704.db2.gz UAGPWYKSZXTIMQ-QLJPJBMISA-N -2 3 291.347 2.858 50 0 CFAAHL CCOc1cc(C=C2SC(=O)[N-]C2=O)cc(Cl)c1[O-] ZINC000001012976 371656910 /nfs/dbraw/zinc/65/69/10/371656910.db2.gz PUFKPTVLAIZWKH-WEVVVXLNSA-N -2 3 299.735 2.768 50 0 CFAAHL COc1ccc(-c2cc(=O)c3c([O-])cc([O-])cc3o2)cc1 ZINC000003871358 371820327 /nfs/dbraw/zinc/82/03/27/371820327.db2.gz DANYIYRPLHHOCZ-UHFFFAOYSA-N -2 3 284.267 2.880 50 0 biogenic,in-vivo CFAAHL O=P([O-])([O-])CCCCCCCCCCCO ZINC000039337603 372777311 /nfs/dbraw/zinc/77/73/11/372777311.db2.gz PPCDEFQVKBXBPS-UHFFFAOYSA-N -2 3 252.291 2.667 50 0 CFAAHL O=c1cc(-c2ccccc2)c2c([O-])cc([O-])cc2o1 ZINC000006116679 296530294 /nfs/dbraw/zinc/53/02/94/296530294.db2.gz HUQKUJNSVHEHIH-UHFFFAOYSA-N -2 3 254.241 2.871 50 0 CFAAHL CC1(C)[C@H](C(=O)Nc2ccccc2[O-])CC[C@]1(C)C(=O)[O-] ZINC000004906900 170040179 /nfs/dbraw/zinc/04/01/79/170040179.db2.gz UAGPWYKSZXTIMQ-MGPLVRAMSA-N -2 3 291.347 2.858 50 0 CFAAHL COc1cc2c(cc1[O-])occ(-c1ccc([O-])cc1)c2=O ZINC000005999205 170166452 /nfs/dbraw/zinc/16/64/52/170166452.db2.gz DXYUAIFZCFRPTH-UHFFFAOYSA-N -2 3 284.267 2.880 50 0 endogenous,in-man CFAAHL CCCCCc1c([O-])n(-c2ccccc2)c(=S)[n-]c1=O ZINC000002689941 276228714 /nfs/dbraw/zinc/22/87/14/276228714.db2.gz NWTWBEVPRBMORK-LBPRGKRZSA-N -2 3 290.388 2.631 50 0 CFAAHL O=c1cc(-c2ccc([O-])cc2)oc2cc([O-])ccc12 ZINC000000057658 371520405 /nfs/dbraw/zinc/52/04/05/371520405.db2.gz LCAWNFIFMLXZPQ-UHFFFAOYSA-N -2 3 254.241 2.871 50 0 biogenic,in-vivo CFAAHL Cc1cc(C(=O)c2ccccc2C(=O)[O-])cc(C)c1[O-] ZINC000002380639 371724166 /nfs/dbraw/zinc/72/41/66/371724166.db2.gz ZCZCMCBHMZQTTD-UHFFFAOYSA-N -2 3 270.284 2.938 50 0 CFAAHL COc1ccc([O-])c(C(=O)C=C([O-])c2cccc(F)c2)c1 ZINC000100712022 375627481 /nfs/dbraw/zinc/62/74/81/375627481.db2.gz JFCKYJQOYSMAFH-UHFFFAOYSA-N -2 3 288.274 2.996 50 0 CFAAHL O=C([O-])[C@@H]1CC=CC[C@@H]1C(=O)Nc1cc(Cl)ccc1[O-] ZINC000005567999 170114569 /nfs/dbraw/zinc/11/45/69/170114569.db2.gz ZIBWVAWHUSHKDM-VHSXEESVSA-N -2 3 295.722 2.651 50 0 CFAAHL COc1cc([O-])cc2oc(-c3ccc([O-])cc3)cc(=O)c12 ZINC000006483517 170205014 /nfs/dbraw/zinc/20/50/14/170205014.db2.gz YQABHAHJGSNVQR-UHFFFAOYSA-N -2 3 284.267 2.880 50 0 biogenic,in-vitro CFAAHL O=C([O-])CC1(CC(=O)Nc2ccccc2[O-])CCCC1 ZINC000002342205 371721480 /nfs/dbraw/zinc/72/14/80/371721480.db2.gz RAAIXBIDFJZBRR-UHFFFAOYSA-N -2 3 277.320 2.756 50 0 CFAAHL O=c1cc(Oc2ccc(O)cc2)oc2cc([O-])cc([O-])c12 ZINC000014775976 372073695 /nfs/dbraw/zinc/07/36/95/372073695.db2.gz UBSCDKPKWHYZNX-UHFFFAOYSA-N -2 3 286.239 2.702 50 0 biogenic,in-vitro CFAAHL CC(=NNc1ccc(C(=O)[O-])cc1)c1ccccc1[O-] ZINC000263629986 393964053 /nfs/dbraw/zinc/96/40/53/393964053.db2.gz ACQPGCJNTLWNJK-UHFFFAOYSA-N -2 3 270.288 2.927 50 0 CFAAHL O=C([O-])CC1=C([O-])C(=CNc2ccccc2)SC1=S ZINC000110026991 347747318 /nfs/dbraw/zinc/74/73/18/347747318.db2.gz KXRSJMKDGUUNRG-SBMLRHLQSA-N -2 3 293.369 2.674 50 0 CFAAHL O=P([O-])([O-])[C@H](NCCc1ccccc1)c1ccccc1 ZINC000012900886 371995978 /nfs/dbraw/zinc/99/59/78/371995978.db2.gz RSWRBGZDEVASIP-HNNXBMFYSA-N -2 3 291.287 2.695 50 0 CFAAHL CCC(C)(C)c1ccc([O-])c(N2C[C@@H](C(=O)[O-])CC2=O)c1 ZINC000065467861 373875733 /nfs/dbraw/zinc/87/57/33/373875733.db2.gz WFTROMNTFVDCRC-JTQLQIEISA-N -2 3 291.347 2.517 50 0 CFAAHL COc1ccc(C(=O)C=C([O-])c2ccccc2)c([O-])c1 ZINC000095092835 375413490 /nfs/dbraw/zinc/41/34/90/375413490.db2.gz JZKDEMPGCWWFCP-UHFFFAOYSA-N -2 3 270.284 2.857 50 0 CFAAHL CCCCCc1c([O-])n(-c2ccccc2)c(=S)[n-]c1=O ZINC000002689943 276228211 /nfs/dbraw/zinc/22/82/11/276228211.db2.gz NWTWBEVPRBMORK-GFCCVEGCSA-N -2 3 290.388 2.631 50 0 CFAAHL COc1ccc(C([O-])=CC(=O)c2ccccc2[O-])cc1 ZINC000000187302 371552788 /nfs/dbraw/zinc/55/27/88/371552788.db2.gz POADMRQYSLLTGQ-UHFFFAOYSA-N -2 3 270.284 2.857 50 0 CFAAHL COc1ccc([O-])c(C(=O)C=C([O-])c2ccc(F)cc2)c1 ZINC000000248726 371568840 /nfs/dbraw/zinc/56/88/40/371568840.db2.gz ABKONMXONQQXKA-UHFFFAOYSA-N -2 3 288.274 2.996 50 0 CFAAHL COc1cc(-c2cc([O-])cc(F)c2)ccc1C(=O)[O-] ZINC000065350182 373856998 /nfs/dbraw/zinc/85/69/98/373856998.db2.gz ZLBPDTKPEWKXJZ-UHFFFAOYSA-N -2 3 262.236 2.905 50 0 CFAAHL O=C1[N-]C(=O)/C(=C/c2ccc([O-])c(Cl)c2)c2ccccc21 ZINC000096134086 375468001 /nfs/dbraw/zinc/46/80/01/375468001.db2.gz NGRQIJNVVIFESG-KPKJPENVSA-N -2 3 299.713 2.856 50 0 CFAAHL CC1(C)[C@@H](C(=O)Nc2ccccc2[O-])CC[C@@]1(C)C(=O)[O-] ZINC000004906896 170039800 /nfs/dbraw/zinc/03/98/00/170039800.db2.gz UAGPWYKSZXTIMQ-HWPZZCPQSA-N -2 3 291.347 2.858 50 0 CFAAHL O=c1oc2cc([O-])ccc2cc1-c1ccc([O-])cc1 ZINC000038418848 174141659 /nfs/dbraw/zinc/14/16/59/174141659.db2.gz FLVROUNAFWXBQG-UHFFFAOYSA-N -2 3 254.241 2.871 50 0 CFAAHL O=c1cc([O-])n(-c2ccc(Cl)cc2Cl)c(=S)[n-]1 ZINC000012395551 304817843 /nfs/dbraw/zinc/81/78/43/304817843.db2.gz SQSCUZPKAWQIRQ-UHFFFAOYSA-N -2 3 289.143 2.907 50 0 CFAAHL S=c1ccc(Sc2ccc(=S)[n-]n2)n[n-]1 ZINC000239563102 540042065 /nfs/dbraw/zinc/04/20/65/540042065.db2.gz WOROFAGKSHRGCQ-UHFFFAOYSA-N -2 3 254.365 2.743 50 0 CFAAHL O=C([O-])c1cc2[n-]c(OCc3ccccc3)ccc-2n1 ZINC000030678248 372395803 /nfs/dbraw/zinc/39/58/03/372395803.db2.gz IZRJKXQTXUVODX-UHFFFAOYSA-N -2 3 268.272 2.840 50 0 CFAAHL Cc1nc(-c2coc3cc([O-])cc([O-])c3c2=O)cs1 ZINC000006320387 170191104 /nfs/dbraw/zinc/19/11/04/170191104.db2.gz NBDSUZRKSKYLCS-UHFFFAOYSA-N -2 3 275.285 2.636 50 0 CFAAHL O=C(c1cc(F)c(F)c(F)c1)c1ccc([O-])cc1[O-] ZINC000040165587 174197726 /nfs/dbraw/zinc/19/77/26/174197726.db2.gz DNYNQHGPJAGTTF-UHFFFAOYSA-N -2 3 268.190 2.746 50 0 CFAAHL CC[C@@H](C)Sc1nc([O-])c([C@@H](C)CC)c(=O)[n-]1 ZINC000005072919 371877478 /nfs/dbraw/zinc/87/74/78/371877478.db2.gz QTZSDMJQYWXVQF-JGVFFNPUSA-N -2 3 256.371 2.880 50 0 CFAAHL O=P([O-])([O-])[C@@H](NCCc1ccccc1)c1ccccc1 ZINC000012900879 371995777 /nfs/dbraw/zinc/99/57/77/371995777.db2.gz RSWRBGZDEVASIP-OAHLLOKOSA-N -2 3 291.287 2.695 50 0 CFAAHL CCCC(=O)c1c([O-])cc([O-])c(C(=O)CCC)c1O ZINC000013650346 372038286 /nfs/dbraw/zinc/03/82/86/372038286.db2.gz VSWOWTGYBBDKCK-UHFFFAOYSA-N -2 3 266.293 2.769 50 0 CFAAHL O=c1c2ccc([O-])cc2occ1-c1ccc([O-])cc1 ZINC000018847034 372147779 /nfs/dbraw/zinc/14/77/79/372147779.db2.gz ZQSIJRDFPHDXIC-UHFFFAOYSA-N -2 3 254.241 2.871 50 0 in-man,metabolite CFAAHL Cn1c(-c2cc(Br)ccc2[O-])n[n-]c1=S ZINC000013126571 279300579 /nfs/dbraw/zinc/30/05/79/279300579.db2.gz SLYDYXWQQJZQFZ-UHFFFAOYSA-N -2 3 286.154 2.613 50 0 CFAAHL O=c1cc(-c2ccccc2[O-])oc2cc([O-])ccc12 ZINC000000039290 371513360 /nfs/dbraw/zinc/51/33/60/371513360.db2.gz NUGPQONICGTVNA-UHFFFAOYSA-N -2 3 254.241 2.871 50 0 in-vitro CFAAHL O=C1[N-]C(=O)/C(=C\c2ccc([O-])c(Cl)c2)c2ccccc21 ZINC000060132712 373688396 /nfs/dbraw/zinc/68/83/96/373688396.db2.gz NGRQIJNVVIFESG-GHXNOFRVSA-N -2 3 299.713 2.856 50 0 CFAAHL Cc1c2ccccc2sc1C(=O)[N-]n1cn[n-]c1=S ZINC000009256288 170368856 /nfs/dbraw/zinc/36/88/56/170368856.db2.gz SLBDDNKRBXLSGC-UHFFFAOYSA-N -2 3 290.373 2.848 50 0 CFAAHL COc1ccc([O-])c(C(=O)C=C([O-])c2ccccc2)c1 ZINC000000265467 371571676 /nfs/dbraw/zinc/57/16/76/371571676.db2.gz BLZXDUVTDYZVNJ-UHFFFAOYSA-N -2 3 270.284 2.857 50 0 CFAAHL CCCCc1c([O-])c(C(C)=O)cc(C(C)=O)c1[O-] ZINC000002144817 371716977 /nfs/dbraw/zinc/71/69/77/371716977.db2.gz GDGHNYQYNKMDPY-UHFFFAOYSA-N -2 3 250.294 2.846 50 0 CFAAHL [O-]c1ccccc1-c1nnc(-c2ccccc2[O-])o1 ZINC000003122319 371774878 /nfs/dbraw/zinc/77/48/78/371774878.db2.gz SEMAVAGWZWRRKM-UHFFFAOYSA-N -2 3 254.245 2.815 50 0 CFAAHL O=c1c(Oc2ccccc2)coc2cc([O-])cc([O-])c12 ZINC000006581536 170215714 /nfs/dbraw/zinc/21/57/14/170215714.db2.gz BTXMPQREBZRAKM-UHFFFAOYSA-N -2 3 270.240 2.997 50 0 CFAAHL [O-]c1cc(O)ccc1-c1csc([N-]c2ncccn2)n1 ZINC000000202247 371557155 /nfs/dbraw/zinc/55/71/55/371557155.db2.gz MLBOFVIJSTYQSB-UHFFFAOYSA-N -2 3 286.316 2.755 50 0 CFAAHL O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)Nc1cc(Cl)ccc1[O-] ZINC000004641449 371869606 /nfs/dbraw/zinc/86/96/06/371869606.db2.gz ZIBWVAWHUSHKDM-UWVGGRQHSA-N -2 3 295.722 2.651 50 0 CFAAHL O=c1c(-c2ccc(O)cc2)coc2cc([O-])cc([O-])c12 ZINC000018825330 372147320 /nfs/dbraw/zinc/14/73/20/372147320.db2.gz TZBJGXHYKVUXJN-UHFFFAOYSA-N -2 3 270.240 2.577 50 0 investigational,metabolite CFAAHL Cn1c2ccccc2c([O-])c(-c2nc3ccccc3[n-]2)c1=O ZINC000100331728 274889301 /nfs/dbraw/zinc/88/93/01/274889301.db2.gz LHVLYDTWLCHLHP-UHFFFAOYSA-N -2 3 291.310 2.787 50 0 CFAAHL O=c1cc(-c2ccccc2[O-])oc2cccc([O-])c12 ZINC000000057651 371520583 /nfs/dbraw/zinc/52/05/83/371520583.db2.gz QAGGRDVXPIXVDQ-UHFFFAOYSA-N -2 3 254.241 2.871 50 0 in-vitro CFAAHL O=c1cc(-c2ccc(O)cc2)oc2cc([O-])cc([O-])c12 ZINC000003871576 371820686 /nfs/dbraw/zinc/82/06/86/371820686.db2.gz KZNIFHPLKGYRTM-UHFFFAOYSA-N -2 3 270.240 2.577 50 0 aggregator,biogenic,world CFAAHL O=c1cc([O-])n(-c2ccc(Cl)c(Cl)c2)c(=S)[n-]1 ZINC000012395144 371958847 /nfs/dbraw/zinc/95/88/47/371958847.db2.gz OTYRQVRSJMBJBZ-UHFFFAOYSA-N -2 3 289.143 2.907 50 0 CFAAHL O=c1[n-]c(-c2ccccc2)nc([O-])c1-c1ccccc1 ZINC000012958930 372004176 /nfs/dbraw/zinc/00/41/76/372004176.db2.gz XYXQJMOZTJTMBV-UHFFFAOYSA-N -2 3 264.284 2.810 50 0 CFAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(C)cc1 ZINC000019811240 372190292 /nfs/dbraw/zinc/19/02/92/372190292.db2.gz FKBKWPVQSNJYHM-UHFFFAOYSA-N -2 3 298.346 2.649 50 0 CFAAHL O=C(C=C([O-])c1cccc(F)c1)c1ccccc1[O-] ZINC000004815795 170022771 /nfs/dbraw/zinc/02/27/71/170022771.db2.gz GNFKKJQYSSAUIR-UHFFFAOYSA-N -2 3 258.248 2.987 50 0 CFAAHL CC[C@@H](C)c1c([O-])nc(SCC(C)C)[n-]c1=O ZINC000005129438 540219844 /nfs/dbraw/zinc/21/98/44/540219844.db2.gz KVFFDFAFYMUEEB-MRVPVSSYSA-N -2 3 256.371 2.737 50 0 CFAAHL O=C([O-])C1(CC(=O)Nc2ccccc2[O-])CCCCC1 ZINC000012697844 371980438 /nfs/dbraw/zinc/98/04/38/371980438.db2.gz NEJNNCGQYMDTDU-UHFFFAOYSA-N -2 3 277.320 2.756 50 0 CFAAHL COc1ccccc1C([O-])=CC(=O)c1ccccc1[O-] ZINC000100023192 375612125 /nfs/dbraw/zinc/61/21/25/375612125.db2.gz WAFSMRXEMLPHRQ-UHFFFAOYSA-N -2 3 270.284 2.857 50 0 CFAAHL CC[C@@H](C)Sc1nc([O-])c([C@H](C)CC)c(=O)[n-]1 ZINC000005072918 170064455 /nfs/dbraw/zinc/06/44/55/170064455.db2.gz QTZSDMJQYWXVQF-HTQZYQBOSA-N -2 3 256.371 2.880 50 0 CFAAHL