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-])CCNc1ccccc1C(=O)c1ccccc1 ZINC000028759729 346277149 /nfs/dbraw/zinc/27/71/49/346277149.db2.gz LCUPVPHGHVYPOC-UHFFFAOYSA-N -1 0 269.300 2.804 10 10 CFCERM CN(C)c1ccc(/C=C/c2cc(C(=O)[O-])no2)cc1 ZINC000064875997 373837429 /nfs/dbraw/zinc/83/74/29/373837429.db2.gz RZEVIBAIQFWQEW-VMPITWQZSA-N -1 0 258.277 2.609 10 10 CFCERM O=C([O-])c1cc(-c2ccc(-n3cccc3)cc2)[nH]n1 ZINC000008436733 170336356 /nfs/dbraw/zinc/33/63/56/170336356.db2.gz RLTVSMNEYPDHBL-UHFFFAOYSA-N -1 0 253.261 2.566 10 10 CFCERM COC[C@@H](C)N(C)c1ccc(/C=C/C(=O)[O-])cc1C ZINC000050558526 522222428 /nfs/dbraw/zinc/22/24/28/522222428.db2.gz DUQPCARRUBOREM-WAFBPQNNSA-N -1 0 263.337 2.564 10 10 CFCERM COc1cc(OC)cc(-n2c(C)cc(C(=O)[O-])c2C)c1 ZINC000021952860 171340445 /nfs/dbraw/zinc/34/04/45/171340445.db2.gz GSNOGSPGOZSORH-UHFFFAOYSA-N -1 0 275.304 2.810 10 10 CFCERM Cc1sc(-c2ccc(N(C)C)cc2)nc1C(=O)[O-] ZINC000071588637 176216943 /nfs/dbraw/zinc/21/69/43/176216943.db2.gz NBBOCWYYVSYJBF-UHFFFAOYSA-N -1 0 262.334 2.883 10 10 CFCERM O=C([O-])c1ccc([C@H]2CNc3ccccc3N2)cc1 ZINC000616680524 352410294 /nfs/dbraw/zinc/41/02/94/352410294.db2.gz LJVBILCSKROXSC-CQSZACIVSA-N -1 0 254.289 2.964 10 10 CFCERM O=C([O-])/C=C/c1ccc2c(c1)CCCN2C[C@@H]1CCCO1 ZINC000008419662 371898151 /nfs/dbraw/zinc/89/81/51/371898151.db2.gz DAAGMLHDSXSFQD-VFADXPBXSA-N -1 0 287.359 2.716 10 10 CFCERM Cc1nc(Sc2nccs2)sc1C(=O)[O-] ZINC000070598486 374197249 /nfs/dbraw/zinc/19/72/49/374197249.db2.gz YRQZNIFYZJMSKA-UHFFFAOYSA-N -1 0 258.349 2.757 10 10 CFCERM COc1ccc(N(CC(=O)[O-])CC(C)C)cc1Cl ZINC000076712657 177068177 /nfs/dbraw/zinc/06/81/77/177068177.db2.gz XSFGNIAVCHIEFX-UHFFFAOYSA-N -1 0 271.744 2.896 10 10 CFCERM CN(C)c1ccc(/C=C/C(=O)[O-])c(OC(F)(F)F)c1 ZINC000575396953 382769085 /nfs/dbraw/zinc/76/90/85/382769085.db2.gz BCJFTUNSNAZXRB-GQCTYLIASA-N -1 0 275.226 2.749 10 10 CFCERM Cc1cc(C(=O)[O-])c(C)n1-c1ccc2c(c1)OCO2 ZINC000021952665 171339949 /nfs/dbraw/zinc/33/99/49/171339949.db2.gz VZBVZMOJFBVFKH-UHFFFAOYSA-N -1 0 259.261 2.521 10 10 CFCERM NC1=CC(=[NH+][N-]c2cccc(S(=O)(=O)[O-])c2)C=CC1=O ZINC000038646964 174150905 /nfs/dbraw/zinc/15/09/05/174150905.db2.gz KAIXUKQIBZNQND-CCEZHUSRSA-N -1 0 293.304 2.637 10 10 CFCERM COC[C@H](C)N(C)c1ccc(/C=C/C(=O)[O-])c(C)c1 ZINC000050578284 522595097 /nfs/dbraw/zinc/59/50/97/522595097.db2.gz KTESGKUEIHLJBW-WMADIVHISA-N -1 0 263.337 2.564 10 10 CFCERM O=c1cc(Cc2ccc(O)c(O)c2)oc2cc([O-])ccc12 ZINC000013797584 372049599 /nfs/dbraw/zinc/04/95/99/372049599.db2.gz AERADEZJMNEWMZ-UHFFFAOYSA-N -1 0 284.267 2.501 10 10 in-vivo CFCERM COc1ccc(O)c(CNc2ccc(C(=O)[O-])cc2)c1 ZINC000036890435 172784142 /nfs/dbraw/zinc/78/41/42/172784142.db2.gz ZWMSMHWEEXGLOF-UHFFFAOYSA-N -1 0 273.288 2.711 10 10 CFCERM CN(CCC(=O)[O-])c1ccc(OC2CCCC2)cc1 ZINC000076362173 177002785 /nfs/dbraw/zinc/00/27/85/177002785.db2.gz LKWLCRYNPLXPSX-UHFFFAOYSA-N -1 0 263.337 2.919 10 10 CFCERM Cc1ccc(CC(=O)c2cc(O)c([O-])c([N+](=O)[O-])c2)cc1 ZINC000027753175 372349064 /nfs/dbraw/zinc/34/90/64/372349064.db2.gz TYZZDZFJIBSFMN-UHFFFAOYSA-N -1 0 287.271 2.740 10 10 CFCERM CC1=NNC(=O)/C1=C\c1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000035517424 172242869 /nfs/dbraw/zinc/24/28/69/172242869.db2.gz VYMONMPLQLWOON-JYRVWZFOSA-N -1 0 296.282 2.534 10 10 CFCERM COc1ccc(N(C)CCC(=O)[O-])cc1C(C)(C)C ZINC000076372174 177008418 /nfs/dbraw/zinc/00/84/18/177008418.db2.gz VEACWOGYLLPLBI-UHFFFAOYSA-N -1 0 265.353 2.904 10 10 CFCERM CC(C)C[C@@H]([NH2+][C@@H](C)c1ccc(F)cc1[O-])C(=O)[O-] ZINC000062748318 519252000 /nfs/dbraw/zinc/25/20/00/519252000.db2.gz AVYZHBZAOAYEDE-JOYOIKCWSA-N -1 0 269.316 2.681 10 10 CFCERM COCCCN(C)c1ccc(/C=C/C(=O)[O-])cc1C ZINC000062033174 523233121 /nfs/dbraw/zinc/23/31/21/523233121.db2.gz HEVRJBLXLUOUMY-SOFGYWHQSA-N -1 0 263.337 2.566 10 10 CFCERM COc1ccc(C(=O)c2ccccc2N[C@@H](C)C(=O)[O-])cc1 ZINC000053084127 523781559 /nfs/dbraw/zinc/78/15/59/523781559.db2.gz MIHIRDIMBRBBMV-NSHDSACASA-N -1 0 299.326 2.811 10 10 CFCERM C[C@H](Nc1ccccc1C(=O)c1ccccc1)C(=O)[O-] ZINC000005141477 170070357 /nfs/dbraw/zinc/07/03/57/170070357.db2.gz QHEGGUYUZJQCLN-NSHDSACASA-N -1 0 269.300 2.803 10 10 CFCERM Cc1cc(C(=O)[O-])c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000021951924 171339935 /nfs/dbraw/zinc/33/99/35/171339935.db2.gz HVERJTQHYKEVTD-UHFFFAOYSA-N -1 0 260.249 2.701 10 10 CFCERM CC(C)C[C@@H]([NH2+][C@H](C)c1ccc(F)cc1[O-])C(=O)[O-] ZINC000062748320 519253093 /nfs/dbraw/zinc/25/30/93/519253093.db2.gz AVYZHBZAOAYEDE-BXKDBHETSA-N -1 0 269.316 2.681 10 10 CFCERM CCN(CC)c1ccc(/C=C/C(=O)[O-])cc1[N+](=O)[O-] ZINC000020526923 171240237 /nfs/dbraw/zinc/24/02/37/171240237.db2.gz NTEKRTHGOHIQPG-SOFGYWHQSA-N -1 0 264.281 2.539 10 10 CFCERM CC(C)C[C@H]([NH2+][C@H](C)c1ccc(F)cc1[O-])C(=O)[O-] ZINC000062748319 519399035 /nfs/dbraw/zinc/39/90/35/519399035.db2.gz AVYZHBZAOAYEDE-SKDRFNHKSA-N -1 0 269.316 2.681 10 10 CFCERM O=c1c(O)c(-c2ccccc2)oc2c(O)c([O-])ccc12 ZINC000014807577 372074343 /nfs/dbraw/zinc/07/43/43/372074343.db2.gz QKTZPMYUFWMYGD-UHFFFAOYSA-N -1 0 270.240 2.577 10 10 CFCERM O=C([O-])[C@H](Cc1ccccc1)Sc1nccs1 ZINC000037528111 173252568 /nfs/dbraw/zinc/25/25/68/173252568.db2.gz AUQQUCJXUYZKLA-JTQLQIEISA-N -1 0 265.359 2.931 10 10 CFCERM C[C@H]1CCN(c2c(F)cc(/C=C/C(=O)[O-])cc2F)C1 ZINC000062723267 524304821 /nfs/dbraw/zinc/30/48/21/524304821.db2.gz JQCIYKAVYUVQBT-HPOULIHZSA-N -1 0 267.275 2.909 10 10 CFCERM O=C([O-])/C(=C\c1ccc(O)c(O)c1)c1cccs1 ZINC000006222043 170183491 /nfs/dbraw/zinc/18/34/91/170183491.db2.gz LAJPFTIWOPYQNR-TWGQIWQCSA-N -1 0 262.286 2.785 10 10 CFCERM Cc1cc(C(=O)[O-])c(C)n1-c1ccc(Cl)cn1 ZINC000034938953 171898873 /nfs/dbraw/zinc/89/88/73/171898873.db2.gz FQDZLYBHWPVIQI-UHFFFAOYSA-N -1 0 250.685 2.841 10 10 CFCERM O=C(Nc1cc(=O)n(-c2ccccc2)[n-]1)Oc1ccccc1 ZINC000040763211 174397117 /nfs/dbraw/zinc/39/71/17/174397117.db2.gz UZEKAWAUZGGYRK-UHFFFAOYSA-N -1 0 295.298 2.525 10 10 CFCERM COC(=O)[C@@H]1CCCCN1Cc1cccc(Cl)c1[O-] ZINC000179631967 291326822 /nfs/dbraw/zinc/32/68/22/291326822.db2.gz YNWGSJLTLPZXFM-LBPRGKRZSA-N -1 0 283.755 2.573 10 10 CFCERM O=c1c(-c2ccccc2)coc2c(O)c([O-])ccc12 ZINC000006557715 170213076 /nfs/dbraw/zinc/21/30/76/170213076.db2.gz HNPAPWSBQJTTPD-UHFFFAOYSA-N -1 0 254.241 2.871 10 10 CFCERM CC(C)C[C@H]([NH2+][C@@H](C)c1ccc(F)cc1[O-])C(=O)[O-] ZINC000062748317 519399084 /nfs/dbraw/zinc/39/90/84/519399084.db2.gz AVYZHBZAOAYEDE-CABZTGNLSA-N -1 0 269.316 2.681 10 10 CFCERM Nc1ccc(NC(=O)c2ccc([O-])c(Cl)c2)cc1 ZINC000019386645 170779533 /nfs/dbraw/zinc/77/95/33/170779533.db2.gz ZPYSQHNVWKKZII-UHFFFAOYSA-N -1 0 262.696 2.880 10 10 CFCERM Cc1cc(/C=C/C(=O)[O-])c(C)n1-c1ccc2c(c1)OCCO2 ZINC000021952485 171340192 /nfs/dbraw/zinc/34/01/92/171340192.db2.gz XSLWAAGJUIJYHL-ZZXKWVIFSA-N -1 0 299.326 2.963 10 10 CFCERM COC[C@@H](C)N(C)c1ccc(/C=C/C(=O)[O-])c(C)c1 ZINC000050578286 522222339 /nfs/dbraw/zinc/22/23/39/522222339.db2.gz KTESGKUEIHLJBW-WAFBPQNNSA-N -1 0 263.337 2.564 10 10 CFCERM Cc1cc(C=C2NC(=O)[N-]C2=O)c(C)n1-c1ccc(C)cn1 ZINC000033448962 372494995 /nfs/dbraw/zinc/49/49/95/372494995.db2.gz WWFGHMZQCXLPAE-QPEQYQDCSA-N -1 0 296.330 2.818 10 10 CFCERM Nc1ccc(/N=N/c2cccc(S(=O)(=O)[O-])c2)cc1 ZINC000005161797 170072110 /nfs/dbraw/zinc/07/21/10/170072110.db2.gz BATBWCBBYMPOPE-CCEZHUSRSA-N -1 0 277.305 2.931 10 10 CFCERM Cc1cc(/C=C\C(=O)[O-])c(C)n1-c1ccc2c(c1)OCO2 ZINC000006824026 170246775 /nfs/dbraw/zinc/24/67/75/170246775.db2.gz YVGAXCXQCGOXLW-UTCJRWHESA-N -1 0 285.299 2.921 10 10 CFCERM O=C([O-])c1ccc([C@@H]2CNc3ccccc3N2)cc1 ZINC000616689893 352414645 /nfs/dbraw/zinc/41/46/45/352414645.db2.gz LJVBILCSKROXSC-AWEZNQCLSA-N -1 0 254.289 2.964 10 10 CFCERM COC(=O)c1sc2c(cnc3cc(OC)ccc23)c1[O-] ZINC000053994650 292041013 /nfs/dbraw/zinc/04/10/13/292041013.db2.gz BPTCGAJNUJRACW-UHFFFAOYSA-N -1 0 289.312 2.950 10 10 CFCERM CS(=O)(=O)Nc1cc(Cl)c([O-])c(Cl)c1Cl ZINC000005275122 170082131 /nfs/dbraw/zinc/08/21/31/170082131.db2.gz JGSKUZPPYDZPEV-UHFFFAOYSA-N -1 0 290.555 2.724 10 10 CFCERM O=C([O-])/C(=C\c1ccc(O)c(O)c1)c1ccccc1 ZINC000037375261 173164700 /nfs/dbraw/zinc/16/47/00/173164700.db2.gz ISOABNOLNKBSIH-WQLSENKSSA-N -1 0 256.257 2.723 10 10 CFCERM C[C@@H](Nc1ccccc1C(=O)c1ccccc1)C(=O)[O-] ZINC000005141671 170070562 /nfs/dbraw/zinc/07/05/62/170070562.db2.gz QHEGGUYUZJQCLN-LLVKDONJSA-N -1 0 269.300 2.803 10 10 CFCERM COc1cccc(CNc2cccc(C(=O)[O-])c2)c1O ZINC000037308054 173111327 /nfs/dbraw/zinc/11/13/27/173111327.db2.gz DOQBHAUBHCKFKV-UHFFFAOYSA-N -1 0 273.288 2.711 10 10 CFCERM Nc1c2ccc(-c3ccncc3)nc2sc1C(=O)[O-] ZINC000000108268 303492914 /nfs/dbraw/zinc/49/29/14/303492914.db2.gz HPIBJEAEGWUFGM-UHFFFAOYSA-N -1 0 271.301 2.639 10 10 CFCERM O=C([O-])/C=C/c1cc(F)c(N2CCSCC2)c(F)c1 ZINC000062723155 527544561 /nfs/dbraw/zinc/54/45/61/527544561.db2.gz GZHCKCHEJFVWMN-OWOJBTEDSA-N -1 0 285.315 2.616 10 10 CFCERM O=C(CCc1ccccc1)c1cc(O)c([O-])c([N+](=O)[O-])c1 ZINC000027755156 372348258 /nfs/dbraw/zinc/34/82/58/372348258.db2.gz HQFNWMXSBJIXJQ-UHFFFAOYSA-N -1 0 287.271 2.822 10 10 CFCERM COC(=O)[C@]1(C)CCCN1Cc1cccc(Cl)c1[O-] ZINC000189993104 382649432 /nfs/dbraw/zinc/64/94/32/382649432.db2.gz AGDCSECPSMFAOP-AWEZNQCLSA-N -1 0 283.755 2.573 10 10 CFCERM CN(C)c1ccc(OC(F)(F)F)cc1/C=C/C(=O)[O-] ZINC000575397016 382769666 /nfs/dbraw/zinc/76/96/66/382769666.db2.gz ROFHRFHBPDZTGJ-ZZXKWVIFSA-N -1 0 275.226 2.749 10 10 CFCERM Nc1ccc(OCC([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000584646134 395099167 /nfs/dbraw/zinc/09/91/67/395099167.db2.gz NNSOXKNQKIVGCA-UHFFFAOYSA-N -1 0 289.175 2.503 10 10 CFCERM COC(=O)c1sc2c(cnc3ccc(OC)cc23)c1[O-] ZINC000026508040 292041024 /nfs/dbraw/zinc/04/10/24/292041024.db2.gz KEGFDAWDYZZZRB-UHFFFAOYSA-N -1 0 289.312 2.950 10 10 CFCERM Nc1ccc(-c2ccccc2/N=N/S(=O)(=O)[O-])cc1 ZINC000263584599 527464426 /nfs/dbraw/zinc/46/44/26/527464426.db2.gz XBZHUBAJMXGFMK-CCEZHUSRSA-N -1 0 277.305 2.822 10 10 CFCERM COC[C@H](C)N(C)c1ccc(/C=C/C(=O)[O-])cc1C ZINC000050558524 522596283 /nfs/dbraw/zinc/59/62/83/522596283.db2.gz DUQPCARRUBOREM-WMADIVHISA-N -1 0 263.337 2.564 10 10 CFCERM COC(=O)[C@@]1(C)CCCN1Cc1cccc(Cl)c1[O-] ZINC000189993087 382649499 /nfs/dbraw/zinc/64/94/99/382649499.db2.gz AGDCSECPSMFAOP-CQSZACIVSA-N -1 0 283.755 2.573 10 10 CFCERM N[C@H](c1cccc(Br)c1[O-])C(F)(F)F ZINC000072195682 176338020 /nfs/dbraw/zinc/33/80/20/176338020.db2.gz MYRSKHCALAPFHA-SSDOTTSWSA-N -1 0 270.048 2.717 10 10 CFCERM COc1ccccc1/C=C1\SC(=S)N(C(=O)[O-])C1=O ZINC000026779835 372329880 /nfs/dbraw/zinc/32/98/80/372329880.db2.gz MNIYOCOCORQVLL-TWGQIWQCSA-N -1 0 295.341 2.574 10 10 CFCERM COc1ccc(-c2coc3c(O)c([O-])ccc3c2=O)cc1 ZINC000006484557 170204656 /nfs/dbraw/zinc/20/46/56/170204656.db2.gz DLXIJJURUIXRFK-UHFFFAOYSA-N -1 0 284.267 2.880 10 10 biogenic,in-vitro CFCERM CN(C)c1cccc(NC(=O)c2ccc(C(=O)[O-])cc2)c1 ZINC000029225508 171590924 /nfs/dbraw/zinc/59/09/24/171590924.db2.gz YXJTYMZNBYZKOH-UHFFFAOYSA-N -1 0 284.315 2.703 10 10 CFCERM C[C@@H]1CCN(c2c(F)cc(/C=C/C(=O)[O-])cc2F)C1 ZINC000062723265 524523820 /nfs/dbraw/zinc/52/38/20/524523820.db2.gz JQCIYKAVYUVQBT-GKQMSVHHSA-N -1 0 267.275 2.909 10 10 CFCERM Cc1ccc(N2[N-]C(=O)/C(=C/C(C)C)C2=O)cc1Cl ZINC000059442738 524988163 /nfs/dbraw/zinc/98/81/63/524988163.db2.gz NTMLYYSUODAYDH-WDZFZDKYSA-N -1 0 278.739 2.609 10 10 CFCERM O=C([O-])c1cccc([C@H]2CNc3ccccc3N2)c1 ZINC000616679888 352410272 /nfs/dbraw/zinc/41/02/72/352410272.db2.gz HMPPBDZPWOAEIT-CQSZACIVSA-N -1 0 254.289 2.964 10 10 CFCERM Oc1ccc(F)cc1CN1CCO[C@H](c2nccs2)C1 ZINC000180056315 380615771 /nfs/dbraw/zinc/61/57/71/380615771.db2.gz WIRPNEZEORWQTH-ZDUSSCGKSA-N -1 0 294.351 2.561 10 10 CFCERM Cc1cc(C(=O)[O-])c(C)n1-c1ccc2c(c1)OCCCO2 ZINC000019392221 170781699 /nfs/dbraw/zinc/78/16/99/170781699.db2.gz QGKQLJNWALZNNL-UHFFFAOYSA-N -1 0 287.315 2.954 10 10 CFCERM O=[N+]([O-])c1cc(CCc2ccccc2)cc(O)c1[O-] ZINC000027751025 372346701 /nfs/dbraw/zinc/34/67/01/372346701.db2.gz IBRPLCDXFQUDAU-UHFFFAOYSA-N -1 0 259.261 2.791 10 10 CFCERM Oc1ccc(F)cc1CN1CCO[C@@H](c2nccs2)C1 ZINC000180056333 380615603 /nfs/dbraw/zinc/61/56/03/380615603.db2.gz WIRPNEZEORWQTH-CYBMUJFWSA-N -1 0 294.351 2.561 10 10 CFCERM Nc1ccc(-n2c(C(=O)[O-])cc3ccccc32)cc1 ZINC000145224524 303494807 /nfs/dbraw/zinc/49/48/07/303494807.db2.gz CVKSVCMSCOEUFQ-UHFFFAOYSA-N -1 0 252.273 2.911 10 10 CFCERM Cc1c([O-])ccc2c(=O)c(-c3cccc(O)c3O)coc12 ZINC000090698147 180027267 /nfs/dbraw/zinc/02/72/67/180027267.db2.gz SFQIENSVFMMKCD-UHFFFAOYSA-N -1 0 284.267 2.885 10 10 CFCERM O=C([O-])CCN1C(=O)/C(=C\[C@H]2CC=CCC2)SC1=S ZINC000004832292 170026209 /nfs/dbraw/zinc/02/62/09/170026209.db2.gz HTLXXFIVEOKRQN-WKMLFNHBSA-N -1 0 297.401 2.562 10 10 CFCERM N[C@@H](c1cccc(Br)c1[O-])C(F)(F)F ZINC000072190865 176336129 /nfs/dbraw/zinc/33/61/29/176336129.db2.gz MYRSKHCALAPFHA-ZETCQYMHSA-N -1 0 270.048 2.717 10 10 CFCERM CN(C)c1ccc(CN(CC(=O)[O-])c2ccccc2)cc1 ZINC000076770984 177086714 /nfs/dbraw/zinc/08/67/14/177086714.db2.gz FFSFEJVBKIFEDG-UHFFFAOYSA-N -1 0 284.359 2.844 10 10 CFCERM O=C([O-])c1cccc([C@@H]2CNc3ccccc3N2)c1 ZINC000616689826 352414803 /nfs/dbraw/zinc/41/48/03/352414803.db2.gz HMPPBDZPWOAEIT-AWEZNQCLSA-N -1 0 254.289 2.964 10 10 CFCERM O=C([O-])/C=C/c1ccc2c(c1)CCCN2C[C@H]1CCCO1 ZINC000038288419 372773479 /nfs/dbraw/zinc/77/34/79/372773479.db2.gz DAAGMLHDSXSFQD-PMGBHYCQSA-N -1 0 287.359 2.716 10 10 CFCERM CN(C)c1ccc(OC(F)(F)F)c(/C=C/C(=O)[O-])c1 ZINC000575396985 382769434 /nfs/dbraw/zinc/76/94/34/382769434.db2.gz JUAXIRHGWTZVNO-ZZXKWVIFSA-N -1 0 275.226 2.749 10 10 CFCERM Nc1ccc(CCc2nc3cc(C(=O)[O-])ccc3[nH]2)cc1 ZINC000009379623 170375680 /nfs/dbraw/zinc/37/56/80/170375680.db2.gz PSFOSITVZDLHKA-UHFFFAOYSA-N -1 0 281.315 2.629 10 10 CFCERM Cc1oc(C(=O)[O-])cc1COc1cccc(N(C)C)c1 ZINC000011861761 170449775 /nfs/dbraw/zinc/44/97/75/170449775.db2.gz XDQLEGYAFPYJDM-UHFFFAOYSA-N -1 0 275.304 2.931 10 10 CFCERM [O-]c1c(Cl)cc(Cl)cc1CN1CCn2ccnc2C1 ZINC000134210829 646305428 /nfs/dbraw/zinc/30/54/28/646305428.db2.gz AVRPOEJDCKCQDO-UHFFFAOYSA-N -1 0 298.173 2.911 10 10 CFCERM Cc1ccccc1CC(=O)c1cc(O)c([O-])c([N+](=O)[O-])c1 ZINC000027754158 372349306 /nfs/dbraw/zinc/34/93/06/372349306.db2.gz SHBWCSBKIWHLPK-UHFFFAOYSA-N -1 0 287.271 2.740 10 10 CFCERM Cc1cc(C(=O)[O-])c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000034938951 372518532 /nfs/dbraw/zinc/51/85/32/372518532.db2.gz CUCFAIFLJWQJNI-UHFFFAOYSA-N -1 0 260.249 2.701 10 10 CFCERM CCOc1cc(C)c(N(C)CCC(=O)[O-])cc1Cl ZINC000076412893 177021083 /nfs/dbraw/zinc/02/10/83/177021083.db2.gz NOWHBRMUECKOAL-UHFFFAOYSA-N -1 0 271.744 2.958 10 10 CFCERM COC(=O)c1sc2c(cnc3c(OC)cccc23)c1[O-] ZINC000026508035 292040924 /nfs/dbraw/zinc/04/09/24/292040924.db2.gz YJOJOAVPTNLIMQ-UHFFFAOYSA-N -1 0 289.312 2.950 10 10 CFCERM CN(C)c1ccc(/C=C/C(=O)[O-])cc1OC(F)(F)F ZINC000575397024 382769475 /nfs/dbraw/zinc/76/94/75/382769475.db2.gz XGOUMWILJGYPAQ-GQCTYLIASA-N -1 0 275.226 2.749 10 10 CFCERM O=C([O-])[C@@H](Cc1ccccc1)Sc1nccs1 ZINC000037528112 173252289 /nfs/dbraw/zinc/25/22/89/173252289.db2.gz AUQQUCJXUYZKLA-SNVBAGLBSA-N -1 0 265.359 2.931 10 10 CFCERM COC(=O)c1sc(SC(C)=O)c(Cl)c1[O-] ZINC000238370676 189900971 /nfs/dbraw/zinc/90/09/71/189900971.db2.gz UYEKQIIFGZTLBS-UHFFFAOYSA-N -1 0 266.727 2.532 10 10 CFCERM O=C([O-])[C@H]1Nc2ccc(Br)cc2[C@@H]2C=CC[C@H]21 ZINC000013151531 304209454 /nfs/dbraw/zinc/20/94/54/304209454.db2.gz REGZZMYIDMVSBE-LNLATYFQSA-N -1 0 294.148 2.988 10 10 CFCERM O=C1c2nc(-c3ccccc3)[n-]c2C(=O)c2ccccc21 ZINC000034227261 285027221 /nfs/dbraw/zinc/02/72/21/285027221.db2.gz NHSOUBXHXGUPLL-UHFFFAOYSA-N -1 0 274.279 2.852 10 10 CFCERM O=C([O-])c1cc(/C=C/c2ccc(O)c(O)c2)ccc1O ZINC000001642261 169731788 /nfs/dbraw/zinc/73/17/88/169731788.db2.gz LFKFXGRMKCMWJH-OWOJBTEDSA-N -1 0 272.256 2.672 10 10 CFCERM Cc1oc(C(=O)[O-])cc1COc1ccccc1[N+](=O)[O-] ZINC000011861196 170449935 /nfs/dbraw/zinc/44/99/35/170449935.db2.gz UKTMFFJMELQHIJ-UHFFFAOYSA-N -1 0 277.232 2.773 10 10 CFCERM Nc1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)c(N)c1 ZINC000005420681 303494801 /nfs/dbraw/zinc/49/48/01/303494801.db2.gz RRUBTTPZXBJXOE-FOCLMDBBSA-N -1 0 292.320 2.513 10 10 CFCERM O=c1cc(-c2ccc(O)cc2)[n-]n1-c1ccccc1 ZINC000051943968 373420174 /nfs/dbraw/zinc/42/01/74/373420174.db2.gz OCCAWBSATJWYMQ-UHFFFAOYSA-N -1 0 252.273 2.533 10 10 CFCERM Cc1oc(C(=O)[O-])cc1COc1cccc([N+](=O)[O-])c1 ZINC000011949203 170461232 /nfs/dbraw/zinc/46/12/32/170461232.db2.gz JWXZDGUCKAXEOL-UHFFFAOYSA-N -1 0 277.232 2.773 10 10 CFCERM CC(C)Oc1ccc(N(C)CCC(=O)[O-])cc1F ZINC000077610122 177285999 /nfs/dbraw/zinc/28/59/99/177285999.db2.gz JUOBFMAIUVEOHO-UHFFFAOYSA-N -1 0 255.289 2.524 10 10 CFCERM