smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C(=O)C(F)C(F)(F)F)[C@@H](C(=O)[O-])c1cc(F)c(F)c(F)c1 ZINC001597991701 990096901 /nfs/dbraw/zinc/09/69/01/990096901.db2.gz UGWJCJIAAGBHHX-RKDXNWHRSA-N -1 2 347.186 2.588 20 30 EFEDLM CN(C(=O)[C@@H](F)C(F)(F)F)[C@@H](C(=O)[O-])c1cc(F)c(F)c(F)c1 ZINC001597991701 990096914 /nfs/dbraw/zinc/09/69/14/990096914.db2.gz UGWJCJIAAGBHHX-RKDXNWHRSA-N -1 2 347.186 2.588 20 30 EFEDLM Cc1nc(SC=C(O)C(C(=O)[O-])c2nc3ccccc3[nH]2)[nH]c1C ZINC001600717153 1095285937 /nfs/dbraw/zinc/28/59/37/1095285937.db2.gz CWUWXNHEQILYOT-UHFFFAOYSA-N -1 2 344.396 2.522 20 30 EFEDLM N#CC(C(=O)C12CC(C(=O)[O-])(C1)C2)c1nc2cc(F)ccc2s1 ZINC001601045909 1095477969 /nfs/dbraw/zinc/47/79/69/1095477969.db2.gz LVJQRXIYKHAPMO-SRMZHNRWSA-N -1 2 330.340 2.867 20 30 EFEDLM N#C[C@@H](C(=O)C12CC(C(=O)[O-])(C1)C2)c1nc2cc(F)ccc2s1 ZINC001601045909 1095477978 /nfs/dbraw/zinc/47/79/78/1095477978.db2.gz LVJQRXIYKHAPMO-SRMZHNRWSA-N -1 2 330.340 2.867 20 30 EFEDLM N#Cc1cc(S(=O)(=O)Nc2ccc(C(=O)[O-])s2)ccc1Cl ZINC001601091136 1095502901 /nfs/dbraw/zinc/50/29/01/1095502901.db2.gz PFTSCLGNTIQEGX-UHFFFAOYSA-N -1 2 342.785 2.772 20 30 EFEDLM C=CC[N@H+](Cc1cnc(C2CC2)o1)Cc1cccc(-c2nn[nH]n2)c1 ZINC001602859758 1096387307 /nfs/dbraw/zinc/38/73/07/1096387307.db2.gz JDHDIGSNZNQCLD-UHFFFAOYSA-N -1 2 336.399 2.920 20 30 EFEDLM Cc1cc(C#N)c(=O)[nH]c1C(=O)Nc1cc(F)c(Cl)c(C(=O)[O-])c1 ZINC001607564843 1097662897 /nfs/dbraw/zinc/66/28/97/1097662897.db2.gz UQFBIODJEGFXKZ-UHFFFAOYSA-N -1 2 349.705 2.710 20 30 EFEDLM Cc1cc(NS(=O)(=O)c2cccc(CC#N)c2)sc1C(=O)[O-] ZINC001607697317 1097702211 /nfs/dbraw/zinc/70/22/11/1097702211.db2.gz JBHLNURXWXVPAG-UHFFFAOYSA-N -1 2 336.394 2.622 20 30 EFEDLM N#CCN(CCC(=O)[O-])Cc1cc(Cl)cc(Br)c1O ZINC001608186324 1097854008 /nfs/dbraw/zinc/85/40/08/1097854008.db2.gz KCHRCWSDDIFQAH-UHFFFAOYSA-N -1 2 347.596 2.608 20 30 EFEDLM O=C([O-])COc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])c(O)c2)cc1 ZINC001608758115 1098011451 /nfs/dbraw/zinc/01/14/51/1098011451.db2.gz MTKUSUVHVIRCBF-KRXBUXKQSA-N -1 2 343.291 2.660 20 30 EFEDLM COC(=O)C[N@H+](CCCSCC#N)Cc1cc(Cl)ccc1O ZINC000072517907 1119695362 /nfs/dbraw/zinc/69/53/62/1119695362.db2.gz LJZVEIIKRUXLQH-UHFFFAOYSA-N -1 2 342.848 2.667 20 30 EFEDLM Cc1cc(C)c(C(=O)[O-])cc1NS(=O)(=O)c1ccc(C#N)cc1F ZINC000548533417 318117989 /nfs/dbraw/zinc/11/79/89/318117989.db2.gz HSKFHCLQGKCRFT-UHFFFAOYSA-N -1 2 348.355 2.813 20 30 EFEDLM Cc1cc(C(=O)[O-])c(F)c(S(=O)(=O)Nc2ccc(CC#N)cc2)c1 ZINC000156285791 472687000 /nfs/dbraw/zinc/68/70/00/472687000.db2.gz FQGLDSKWXLCLJA-UHFFFAOYSA-N -1 2 348.355 2.699 20 30 EFEDLM Cc1cc(C(=O)[O-])c(F)c(S(=O)(=O)Nc2cc(C#N)ccc2C)c1 ZINC000178955213 473600286 /nfs/dbraw/zinc/60/02/86/473600286.db2.gz QGYLROBXSSICND-UHFFFAOYSA-N -1 2 348.355 2.813 20 30 EFEDLM C=CCOc1cccc(NS(=O)(=O)c2cc(C(=O)[O-])cs2)c1 ZINC000352562779 475415226 /nfs/dbraw/zinc/41/52/26/475415226.db2.gz MPYAWWZMSYKTAY-UHFFFAOYSA-N -1 2 339.394 2.812 20 30 EFEDLM COc1ccc([C@H](CC(=O)[O-])/N=C\c2cc([N+](=O)[O-])ccc2O)cc1 ZINC000737949347 600494714 /nfs/dbraw/zinc/49/47/14/600494714.db2.gz LOUJNYZANRNEKT-PACYTGELSA-N -1 2 344.323 2.944 20 30 EFEDLM COc1ccc([C@@H](CC(=O)[O-])/N=C\c2cc([N+](=O)[O-])ccc2O)cc1 ZINC000737949350 600494985 /nfs/dbraw/zinc/49/49/85/600494985.db2.gz LOUJNYZANRNEKT-YQYFLZKSSA-N -1 2 344.323 2.944 20 30 EFEDLM Cc1cc[nH]c2nc([C@H](C#N)C(=O)c3cccc(NC(=O)[O-])c3)nc1-2 ZINC000830611928 604190780 /nfs/dbraw/zinc/19/07/80/604190780.db2.gz QKTUWWMHTPRUBV-GFCCVEGCSA-N -1 2 335.323 2.846 20 30 EFEDLM N#Cc1cc(NS(=O)(=O)Cc2cc(F)cc(F)c2)c([O-])cc1F ZINC001185135874 1290601439 /nfs/dbraw/zinc/60/14/39/1290601439.db2.gz YRIISAPHEWRGRK-UHFFFAOYSA-N -1 2 342.298 2.623 20 30 EFEDLM N#Cc1ccnc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])c1 ZINC001251383675 1315344453 /nfs/dbraw/zinc/34/44/53/1315344453.db2.gz DBJVGBURNNIFIQ-UHFFFAOYSA-N -1 2 344.179 2.766 20 30 EFEDLM C#Cc1cccnc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1[O-] ZINC001251389823 1315345627 /nfs/dbraw/zinc/34/56/27/1315345627.db2.gz JWNCVMZGIHCHRK-UHFFFAOYSA-N -1 2 343.191 2.876 20 30 EFEDLM COc1ccc(C=CC(=O)c2ccc(O)c(F)c2)cc1-c1nnn[n-]1 ZINC000737081895 1441845299 /nfs/dbraw/zinc/84/52/99/1441845299.db2.gz RNOVFSRSGHDJPR-GORDUTHDSA-N -1 2 340.314 2.616 20 30 EFEDLM COc1ccc(C=CC(=O)c2ccc(O)c(F)c2)cc1-c1nn[n-]n1 ZINC000737081895 1441845301 /nfs/dbraw/zinc/84/53/01/1441845301.db2.gz RNOVFSRSGHDJPR-GORDUTHDSA-N -1 2 340.314 2.616 20 30 EFEDLM CC1(C)C[N@H+](Cc2ccccc2C#N)C[C@H]1NC(=O)c1ccccc1O ZINC000972815464 717356675 /nfs/dbraw/zinc/35/66/75/717356675.db2.gz TUFPNUPMJFCLLA-LJQANCHMSA-N -1 2 349.434 2.904 20 30 EFEDLM Cc1csc(NS(=O)(=O)c2ccc(CC#N)cc2)c1C(=O)[O-] ZINC001600662375 1095243741 /nfs/dbraw/zinc/24/37/41/1095243741.db2.gz JNDOUOFUVOHDSM-UHFFFAOYSA-N -1 2 336.394 2.622 20 30 EFEDLM N#C[C@@H](C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)c1nc2ccccc2s1 ZINC001601047621 1095477471 /nfs/dbraw/zinc/47/74/71/1095477471.db2.gz VUVJQMDFNBYNTK-TUAOUCFPSA-N -1 2 344.392 2.742 20 30 EFEDLM C=CC[N@@H+](Cc1cnc(OC)s1)Cc1cccc(-c2nn[nH]n2)c1 ZINC001602859525 1096387933 /nfs/dbraw/zinc/38/79/33/1096387933.db2.gz BAWRNJQVBAATGA-UHFFFAOYSA-N -1 2 342.428 2.520 20 30 EFEDLM C=CC[N@H+](Cc1cnc(OC)s1)Cc1cccc(-c2nn[nH]n2)c1 ZINC001602859525 1096387939 /nfs/dbraw/zinc/38/79/39/1096387939.db2.gz BAWRNJQVBAATGA-UHFFFAOYSA-N -1 2 342.428 2.520 20 30 EFEDLM Cc1c(C(=O)[O-])csc1NS(=O)(=O)c1cccc(CC#N)c1 ZINC001607522929 1097650874 /nfs/dbraw/zinc/65/08/74/1097650874.db2.gz PYULHIXQNQAJPM-UHFFFAOYSA-N -1 2 336.394 2.622 20 30 EFEDLM N#C[C@@H](C(=O)CCc1ocnc1C(=O)[O-])c1nc(C2CC2)cs1 ZINC001608169876 1097849750 /nfs/dbraw/zinc/84/97/50/1097849750.db2.gz FCNGNYOOQDJPSE-VIFPVBQESA-N -1 2 331.353 2.516 20 30 EFEDLM N#Cc1ccc([C@H](OC(=O)c2cc(F)c(O)c(F)c2)C(=O)[O-])cc1 ZINC001608203277 1097861071 /nfs/dbraw/zinc/86/10/71/1097861071.db2.gz DSWQFHSKMGQVMS-AWEZNQCLSA-N -1 2 333.246 2.525 20 30 EFEDLM Cc1csc(NS(=O)(=O)c2ccc(C#N)cc2C)c1C(=O)[O-] ZINC001610432698 1098673483 /nfs/dbraw/zinc/67/34/83/1098673483.db2.gz MAXHVUUADFPVLN-UHFFFAOYSA-N -1 2 336.394 2.736 20 30 EFEDLM Cc1csc(C(C#N)C(=O)CSc2nc(C(=O)[O-])cs2)n1 ZINC001610546991 1098744186 /nfs/dbraw/zinc/74/41/86/1098744186.db2.gz SOFMUIFPPVDRFX-ZETCQYMHSA-N -1 2 339.423 2.575 20 30 EFEDLM Cc1csc(C(C#N)C(=O)CSc2nc(C(=O)[O-])cs2)n1 ZINC001610546990 1098744851 /nfs/dbraw/zinc/74/48/51/1098744851.db2.gz SOFMUIFPPVDRFX-SSDOTTSWSA-N -1 2 339.423 2.575 20 30 EFEDLM Cc1cc(C(=O)[O-])c(F)c(S(=O)(=O)Nc2cccc(C#N)c2)c1 ZINC000156263380 293503843 /nfs/dbraw/zinc/50/38/43/293503843.db2.gz OQVNKYPVIRNUKY-UHFFFAOYSA-N -1 2 334.328 2.505 20 30 EFEDLM N#Cc1cc(NS(=O)(=O)c2cc(C(=O)[O-])cs2)ccc1Cl ZINC000010515062 471738289 /nfs/dbraw/zinc/73/82/89/471738289.db2.gz YOJBVRIDXRGQAS-UHFFFAOYSA-N -1 2 342.785 2.772 20 30 EFEDLM N#CC(=C(O)c1ccc(-n2cnnc2)cc1)c1cnc2ccccc2n1 ZINC000190903187 473423748 /nfs/dbraw/zinc/42/37/48/473423748.db2.gz KYUTZSWHUGRNNS-OAHLLOKOSA-N -1 2 340.346 2.701 20 30 EFEDLM Cc1[nH][nH]c(=NC(=O)c2cc(Cl)c3ccccc3c2[O-])c1C#N ZINC000436921437 477636193 /nfs/dbraw/zinc/63/61/93/477636193.db2.gz SQJVNWHOHBFSDH-UHFFFAOYSA-N -1 2 326.743 2.776 20 30 EFEDLM C=CCOc1cccc(NS(=O)(=O)c2ccc(C(=O)[O-])s2)c1 ZINC000673629533 547922289 /nfs/dbraw/zinc/92/22/89/547922289.db2.gz OQJHIRWBQIQWMZ-UHFFFAOYSA-N -1 2 339.394 2.812 20 30 EFEDLM N#CC(C(=O)CNC(=O)[O-])c1nc2cc(C(F)(F)F)ccc2s1 ZINC000739074467 577265606 /nfs/dbraw/zinc/26/56/06/577265606.db2.gz JTSABVPRFYHRAN-ZETCQYMHSA-N -1 2 343.286 2.759 20 30 EFEDLM N#C[C@@H](C(=O)CNC(=O)[O-])c1nc2cc(C(F)(F)F)ccc2s1 ZINC000739074467 577265615 /nfs/dbraw/zinc/26/56/15/577265615.db2.gz JTSABVPRFYHRAN-ZETCQYMHSA-N -1 2 343.286 2.759 20 30 EFEDLM CN(C[C@@H]1CC[N@H+]1CC#Cc1ccccc1)C(=O)c1ccccc1O ZINC001085488672 1267629500 /nfs/dbraw/zinc/62/95/00/1267629500.db2.gz DRCUCZYTRNMTGC-SFHVURJKSA-N -1 2 334.419 2.590 20 30 EFEDLM N#Cc1cccc(F)c1NS(=O)(=O)c1ccc(CCC(=O)[O-])cc1 ZINC001192131608 1292787618 /nfs/dbraw/zinc/78/76/18/1292787618.db2.gz CHCMJAKPYRKPRN-UHFFFAOYSA-N -1 2 348.355 2.515 20 30 EFEDLM N#Cc1cc(NS(=O)(=O)CCc2cccc(F)c2)c([O-])cc1F ZINC001259774714 1316276384 /nfs/dbraw/zinc/27/63/84/1316276384.db2.gz KSOQHXRKNJQLDT-UHFFFAOYSA-N -1 2 338.335 2.526 20 30 EFEDLM C=CCS(=O)(=O)Nc1cc(Br)cc(Cl)c1[O-] ZINC001259931993 1316299602 /nfs/dbraw/zinc/29/96/02/1316299602.db2.gz MSKPWJKJFYRIOA-UHFFFAOYSA-N -1 2 326.599 2.736 20 30 EFEDLM COc1ccc(-c2csc(C(C#N)C(=O)[C@@H](C)C(=O)[O-])n2)cc1 ZINC001594071192 958184958 /nfs/dbraw/zinc/18/49/58/958184958.db2.gz JNVQZHOTDLNHOV-BXKDBHETSA-N -1 2 330.365 2.716 20 30 EFEDLM COc1ccc(-c2csc(C(C#N)C(=O)[C@H](C)C(=O)[O-])n2)cc1 ZINC001594071193 958185176 /nfs/dbraw/zinc/18/51/76/958185176.db2.gz JNVQZHOTDLNHOV-CABZTGNLSA-N -1 2 330.365 2.716 20 30 EFEDLM CN(C(=O)C(F)C(F)(F)F)[C@H](C(=O)[O-])c1cc(F)c(F)c(F)c1 ZINC001597991699 990097092 /nfs/dbraw/zinc/09/70/92/990097092.db2.gz UGWJCJIAAGBHHX-DTWKUNHWSA-N -1 2 347.186 2.588 20 30 EFEDLM CN(C(=O)[C@@H](F)C(F)(F)F)[C@H](C(=O)[O-])c1cc(F)c(F)c(F)c1 ZINC001597991699 990097099 /nfs/dbraw/zinc/09/70/99/990097099.db2.gz UGWJCJIAAGBHHX-DTWKUNHWSA-N -1 2 347.186 2.588 20 30 EFEDLM C[N@@H+](CC(=O)[C@@H](C#N)c1nc2ccccc2s1)C(C)(C)CC(=O)[O-] ZINC001598376005 991564005 /nfs/dbraw/zinc/56/40/05/991564005.db2.gz LEOAFPGDDOJNRB-LLVKDONJSA-N -1 2 345.424 2.658 20 30 EFEDLM N#C[C@H](C(=O)CCCn1ccc(C(=O)[O-])n1)c1nc(C2CC2)cs1 ZINC001601045334 1095478177 /nfs/dbraw/zinc/47/81/77/1095478177.db2.gz ASXDHZDEVHMQAZ-LLVKDONJSA-N -1 2 344.396 2.572 20 30 EFEDLM C=CC[N@H+](Cc1cn(C2CC2)cn1)Cc1cccc(-c2nn[nH]n2)c1 ZINC001602859850 1096387882 /nfs/dbraw/zinc/38/78/82/1096387882.db2.gz MUHYXUGKCWTVAZ-UHFFFAOYSA-N -1 2 335.415 2.586 20 30 EFEDLM C=CC[N@@H+](Cc1cn(C2CC2)cn1)Cc1cccc(-c2nn[nH]n2)c1 ZINC001602859850 1096387889 /nfs/dbraw/zinc/38/78/89/1096387889.db2.gz MUHYXUGKCWTVAZ-UHFFFAOYSA-N -1 2 335.415 2.586 20 30 EFEDLM N#Cc1ccc(NS(=O)(=O)c2ccc(C(=O)[O-])s2)c(C2CC2)c1 ZINC001608208988 1097863851 /nfs/dbraw/zinc/86/38/51/1097863851.db2.gz HDGNUCMEOHANFX-UHFFFAOYSA-N -1 2 348.405 2.996 20 30 EFEDLM Cc1cc(C(=O)[O-])c(F)c(S(=O)(=O)Nc2cccc(C#N)c2C)c1 ZINC000178956731 473600057 /nfs/dbraw/zinc/60/00/57/473600057.db2.gz IQTAHZKMTMVSTC-UHFFFAOYSA-N -1 2 348.355 2.813 20 30 EFEDLM Cc1cc(S(=O)(=O)Nc2ccc(F)c(C#N)c2)sc1C(=O)[O-] ZINC000336852086 476142318 /nfs/dbraw/zinc/14/23/18/476142318.db2.gz JHDAVYFNDGSCKG-UHFFFAOYSA-N -1 2 340.357 2.566 20 30 EFEDLM C=C(C)C[N@H+](Cc1ccc(CO)o1)Cc1cc(=O)[nH]c(C2CC2)n1 ZINC000459460717 477915382 /nfs/dbraw/zinc/91/53/82/477915382.db2.gz JGDNLQUJGCRDSO-UHFFFAOYSA-N -1 2 329.400 2.723 20 30 EFEDLM O=C([O-])c1ccc(O)c(C(=O)/C=C\c2ccc([N+](=O)[O-])c(O)c2)c1 ZINC000757472500 575840094 /nfs/dbraw/zinc/84/00/94/575840094.db2.gz JLOSSDZHCAZVKE-DJWKRKHSSA-N -1 2 329.264 2.600 20 30 EFEDLM COc1cc(/C=C/C(=O)c2ccc(F)cc2O)ccc1OCC(=O)[O-] ZINC000757475233 575840385 /nfs/dbraw/zinc/84/03/85/575840385.db2.gz IAAJMFHUCLOBTG-QHHAFSJGSA-N -1 2 346.310 2.899 20 30 EFEDLM COc1cc(C(=O)[O-])ccc1NN=C(C)c1cc([N+](=O)[O-])ccc1O ZINC000758120919 575860257 /nfs/dbraw/zinc/86/02/57/575860257.db2.gz WJCGNFHBMPMGDO-UHFFFAOYSA-N -1 2 345.311 2.843 20 30 EFEDLM N#C[C@H](C(=O)CCSCC(=O)[O-])c1nc2cc(F)ccc2s1 ZINC000739075673 577266590 /nfs/dbraw/zinc/26/65/90/577266590.db2.gz UWWNKAKMIDXHMK-SECBINFHSA-N -1 2 338.385 2.820 20 30 EFEDLM N#CC(C(=O)CSCC(=O)[O-])c1nc(-c2ccccc2)cs1 ZINC000738420100 597105276 /nfs/dbraw/zinc/10/52/76/597105276.db2.gz ZCPFUPNUTILAOP-LLVKDONJSA-N -1 2 332.406 2.804 20 30 EFEDLM N#CC(C(=O)[C@@H]1C[C@@H]1C(=O)[O-])c1nc(-c2c(F)cccc2F)cs1 ZINC000739075210 599729993 /nfs/dbraw/zinc/72/99/93/599729993.db2.gz QPMMSLDPLZFGMJ-HRDYMLBCSA-N -1 2 348.330 2.985 20 30 EFEDLM N#C[C@H](C(=O)[C@@H]1C[C@@H]1C(=O)[O-])c1nc(-c2c(F)cccc2F)cs1 ZINC000739075210 599729994 /nfs/dbraw/zinc/72/99/94/599729994.db2.gz QPMMSLDPLZFGMJ-HRDYMLBCSA-N -1 2 348.330 2.985 20 30 EFEDLM Cc1cc(Cn2[nH]c(C(C)(C)C)c(CCC#N)c2=O)oc1C(=O)[O-] ZINC000832886441 601778503 /nfs/dbraw/zinc/77/85/03/601778503.db2.gz CVJQUDUJNQRQRI-UHFFFAOYSA-N -1 2 331.372 2.990 20 30 EFEDLM Cc1sc(NS(=O)(=O)c2ccc(C#N)cc2)c(C(=O)[O-])c1C ZINC000833757895 605022763 /nfs/dbraw/zinc/02/27/63/605022763.db2.gz BHDOBVMSCVCXPO-UHFFFAOYSA-N -1 2 336.394 2.736 20 30 EFEDLM C=C(C)CN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1cc(F)c(O)c(F)c1 ZINC001272781582 1258010867 /nfs/dbraw/zinc/01/08/67/1258010867.db2.gz DHBLGVKTCRWXEM-HZPDHXFCSA-N -1 2 336.382 2.812 20 30 EFEDLM N#Cc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)s1 ZINC001187553102 1291191526 /nfs/dbraw/zinc/19/15/26/1291191526.db2.gz IXXVMQDPDSAOGO-UHFFFAOYSA-N -1 2 342.785 2.772 20 30 EFEDLM N#Cc1ccc(N2CCC[N@@H+](Cc3c(F)ccc(O)c3F)CC2)nc1 ZINC001233395945 1312924278 /nfs/dbraw/zinc/92/42/78/1312924278.db2.gz AQKYVPRHJDFQIZ-UHFFFAOYSA-N -1 2 344.365 2.649 20 30 EFEDLM C#C[C@H]([NH2+]Cc1cc(Br)cc(F)c1O)[C@@H]1CCCO1 ZINC000883091217 1293458953 /nfs/dbraw/zinc/45/89/53/1293458953.db2.gz HIAWMTDSMCKVFS-STQMWFEESA-N -1 2 328.181 2.564 20 30 EFEDLM C[N@@H+](CC(=O)[C@H](C#N)c1nc2ccccc2s1)C(C)(C)CC(=O)[O-] ZINC001598376006 991563385 /nfs/dbraw/zinc/56/33/85/991563385.db2.gz LEOAFPGDDOJNRB-NSHDSACASA-N -1 2 345.424 2.658 20 30 EFEDLM Cc1cc(C#N)c(=O)[nH]c1C(=O)Nc1cc(Cl)c(F)c(C(=O)[O-])c1 ZINC001600073318 1094753218 /nfs/dbraw/zinc/75/32/18/1094753218.db2.gz KDZRBPMXDOWKCI-UHFFFAOYSA-N -1 2 349.705 2.710 20 30 EFEDLM Cc1c(C(=O)[O-])csc1NS(=O)(=O)c1ccc(C#N)c(C)c1 ZINC001600301128 1094952821 /nfs/dbraw/zinc/95/28/21/1094952821.db2.gz VRFWIPOAWDSNOI-UHFFFAOYSA-N -1 2 336.394 2.736 20 30 EFEDLM O=C([O-])[C@@H](NC(=O)C(F)C(F)(F)F)c1cccc(C(F)(F)F)c1 ZINC001601663958 1095794031 /nfs/dbraw/zinc/79/40/31/1095794031.db2.gz DSWAZJREVATBBT-JGVFFNPUSA-N -1 2 347.186 2.848 20 30 EFEDLM O=C([O-])[C@@H](NC(=O)[C@@H](F)C(F)(F)F)c1cccc(C(F)(F)F)c1 ZINC001601663958 1095794034 /nfs/dbraw/zinc/79/40/34/1095794034.db2.gz DSWAZJREVATBBT-JGVFFNPUSA-N -1 2 347.186 2.848 20 30 EFEDLM O=C([O-])[C@H](NC(=O)C(F)C(F)(F)F)c1cccc(C(F)(F)F)c1 ZINC001601663961 1095794784 /nfs/dbraw/zinc/79/47/84/1095794784.db2.gz DSWAZJREVATBBT-SFYZADRCSA-N -1 2 347.186 2.848 20 30 EFEDLM O=C([O-])[C@H](NC(=O)[C@H](F)C(F)(F)F)c1cccc(C(F)(F)F)c1 ZINC001601663961 1095794796 /nfs/dbraw/zinc/79/47/96/1095794796.db2.gz DSWAZJREVATBBT-SFYZADRCSA-N -1 2 347.186 2.848 20 30 EFEDLM CSc1[nH]c(=O)c(C(=O)Nc2ccc(C)c(C(=O)[O-])c2)cc1C#N ZINC001607402766 1097620086 /nfs/dbraw/zinc/62/00/86/1097620086.db2.gz TZALMIZUTXQDSP-UHFFFAOYSA-N -1 2 343.364 2.640 20 30 EFEDLM Cc1cc(C#N)c(=O)[nH]c1C(=O)Nc1ccc(C(C)(C)C(=O)[O-])cc1 ZINC001607564682 1097661813 /nfs/dbraw/zinc/66/18/13/1097661813.db2.gz QEJDIMGGXIXYHP-UHFFFAOYSA-N -1 2 339.351 2.582 20 30 EFEDLM N#Cc1cccc([C@@H](OC(=O)c2cc(F)c(O)c(F)c2)C(=O)[O-])c1 ZINC001610631511 1098796338 /nfs/dbraw/zinc/79/63/38/1098796338.db2.gz DLGXWNOPKLWYBC-CQSZACIVSA-N -1 2 333.246 2.525 20 30 EFEDLM N#Cc1ccc(F)c(C[N@H+]2CCC[C@H](CNC(=O)C(F)(F)F)C2)c1 ZINC000289487585 474292238 /nfs/dbraw/zinc/29/22/38/474292238.db2.gz ORNQVQVCMORJDV-GFCCVEGCSA-N -1 2 343.324 2.588 20 30 EFEDLM CCc1ccc(NS(=O)(=O)c2ccc(C#N)s2)c(C(=O)[O-])c1 ZINC000389870405 476787407 /nfs/dbraw/zinc/78/74/07/476787407.db2.gz ZYMYZJHVEPBLSZ-UHFFFAOYSA-N -1 2 336.394 2.681 20 30 EFEDLM Cc1cccc(C(=O)[O-])c1NS(=O)(=O)c1ccc(C#N)cc1F ZINC000610056681 480233408 /nfs/dbraw/zinc/23/34/08/480233408.db2.gz HPSHZQFBABVXII-UHFFFAOYSA-N -1 2 334.328 2.505 20 30 EFEDLM O=C(/C=C\c1ccc(O)c([N+](=O)[O-])c1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000759088547 575884384 /nfs/dbraw/zinc/88/43/84/575884384.db2.gz BIAZAHKHNWYPQO-RJRFIUFISA-N -1 2 330.252 2.810 20 30 EFEDLM O=C(/C=C\c1ccc([N+](=O)[O-])c(O)c1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000759090791 575884409 /nfs/dbraw/zinc/88/44/09/575884409.db2.gz MLZMFUQUWCHXKC-DJWKRKHSSA-N -1 2 330.252 2.810 20 30 EFEDLM N#CC(C(=O)CSCC(=O)[O-])c1nc(-c2ccccc2)cs1 ZINC000738420101 597105271 /nfs/dbraw/zinc/10/52/71/597105271.db2.gz ZCPFUPNUTILAOP-NSHDSACASA-N -1 2 332.406 2.804 20 30 EFEDLM N#Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)[O-])cc2)c(F)c1 ZINC000738434871 603010504 /nfs/dbraw/zinc/01/05/04/603010504.db2.gz QSBXJAXDXHYKQF-UHFFFAOYSA-N -1 2 335.316 2.588 20 30 EFEDLM CC(C)(C)OC(=O)NC(=O)[C@@H]1CCC[N@@H+]1Cc1ccc(C#N)s1 ZINC001232847070 1312795423 /nfs/dbraw/zinc/79/54/23/1312795423.db2.gz SAZMOHUSHHFDAW-ZDUSSCGKSA-N -1 2 335.429 2.635 20 30 EFEDLM CC(C)(C)OC(=O)NC(=O)[C@@H]1CCC[N@H+]1Cc1ccc(C#N)s1 ZINC001232847070 1312795427 /nfs/dbraw/zinc/79/54/27/1312795427.db2.gz SAZMOHUSHHFDAW-ZDUSSCGKSA-N -1 2 335.429 2.635 20 30 EFEDLM C[C@H](c1ccc(C#N)cc1)[N@H+]1CC[C@](C)(NC(=O)C(F)(F)F)C1 ZINC000879766230 1292264429 /nfs/dbraw/zinc/26/44/29/1292264429.db2.gz VYOVNISNIYFLBD-ABAIWWIYSA-N -1 2 325.334 2.762 20 30 EFEDLM C[N@@H+]1CCc2c(C#N)c(Nc3cc(O)cc([N+](=O)[O-])c3)sc2C1 ZINC001199802573 1295759896 /nfs/dbraw/zinc/75/98/96/1295759896.db2.gz VLMJZCYGUPDDJC-UHFFFAOYSA-N -1 2 330.369 2.965 20 30 EFEDLM Cc1cc(C(=O)[O-])cc(S(=O)(=O)Nc2cccc(C#N)c2)c1F ZINC000749141312 1315082817 /nfs/dbraw/zinc/08/28/17/1315082817.db2.gz HMPUTXSSZPHEAK-UHFFFAOYSA-N -1 2 334.328 2.505 20 30 EFEDLM O=C(C=Cc1ccc(F)c(-c2nnn[n-]2)c1)c1ccc(O)c(F)c1 ZINC000826400570 1443666407 /nfs/dbraw/zinc/66/64/07/1443666407.db2.gz BMJCPZJRMZHDCK-DJWKRKHSSA-N -1 2 328.278 2.747 20 30 EFEDLM O=C(C=Cc1ccc(F)c(-c2nn[n-]n2)c1)c1ccc(O)c(F)c1 ZINC000826400570 1443666410 /nfs/dbraw/zinc/66/64/10/1443666410.db2.gz BMJCPZJRMZHDCK-DJWKRKHSSA-N -1 2 328.278 2.747 20 30 EFEDLM CSc1[nH]c(=O)c(C(=O)Nc2cc(C)cc(C(=O)[O-])c2)cc1C#N ZINC001599804958 988239060 /nfs/dbraw/zinc/23/90/60/988239060.db2.gz QJEIVZYIIYRVMF-UHFFFAOYSA-N -1 2 343.364 2.640 20 30 EFEDLM N#CC(C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)c1ccc2ccccc2n1 ZINC001601047803 1095478715 /nfs/dbraw/zinc/47/87/15/1095478715.db2.gz YBLJHUIJKSRJSZ-JJRVBVJISA-N -1 2 338.363 2.823 20 30 EFEDLM N#C[C@@H](C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)c1ccc2ccccc2n1 ZINC001601047803 1095478726 /nfs/dbraw/zinc/47/87/26/1095478726.db2.gz YBLJHUIJKSRJSZ-JJRVBVJISA-N -1 2 338.363 2.823 20 30 EFEDLM O=C([O-])[C@H](CC(F)(F)F)NC(=O)C(F)(F)c1c(F)cccc1F ZINC001601637823 1095778007 /nfs/dbraw/zinc/77/80/07/1095778007.db2.gz FIHGEAXALQRVLP-ZETCQYMHSA-N -1 2 347.186 2.578 20 30 EFEDLM N#C[C@@H](C(=O)c1ccc(-c2nnc[nH]2)cc1)c1cnc2ccccc2n1 ZINC000342386789 475593591 /nfs/dbraw/zinc/59/35/91/475593591.db2.gz HVTWRSBQASPPFB-CQSZACIVSA-N -1 2 340.346 2.905 20 30 EFEDLM N#C[C@H](C(=O)c1ccc(-c2nnc[nH]2)cc1)c1cnc2ccccc2n1 ZINC000342386788 475593640 /nfs/dbraw/zinc/59/36/40/475593640.db2.gz HVTWRSBQASPPFB-AWEZNQCLSA-N -1 2 340.346 2.905 20 30 EFEDLM Cc1cc(C)c(C(=O)[O-])cc1NS(=O)(=O)c1ccc(C#N)s1 ZINC000619546531 479824574 /nfs/dbraw/zinc/82/45/74/479824574.db2.gz CMDIKYKSKUXGHB-UHFFFAOYSA-N -1 2 336.394 2.736 20 30 EFEDLM COc1ccc([C@@H](CC(=O)[O-])/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 ZINC000737949344 600494932 /nfs/dbraw/zinc/49/49/32/600494932.db2.gz LOUJNYZANRNEKT-BFERYNQYSA-N -1 2 344.323 2.944 20 30 EFEDLM C[C@@H](c1ccc(C#N)cc1)[N@H+]1CC[C@@](C)(NC(=O)C(F)(F)F)C1 ZINC000879766235 1292263196 /nfs/dbraw/zinc/26/31/96/1292263196.db2.gz VYOVNISNIYFLBD-XHDPSFHLSA-N -1 2 325.334 2.762 20 30 EFEDLM CC(=NNc1nnc(C)c(=O)[n-]1)c1ccc(Cl)c(Cl)c1O ZINC000727648582 724290154 /nfs/dbraw/zinc/29/01/54/724290154.db2.gz LBDOLJGZFGFIAI-UHFFFAOYSA-N -1 2 328.159 2.734 20 30 EFEDLM N#Cc1ccc(S(=O)(=O)Nc2cccc(CCC(=O)[O-])c2)c(F)c1 ZINC001594626397 956316995 /nfs/dbraw/zinc/31/69/95/956316995.db2.gz AJEPCHUBXBXXFW-UHFFFAOYSA-N -1 2 348.355 2.515 20 30 EFEDLM C=CC[N@H+](Cc1ccnn1CC1CC1)Cc1cccc(-c2nn[nH]n2)c1 ZINC001602860213 1096387541 /nfs/dbraw/zinc/38/75/41/1096387541.db2.gz WZBQTEBTNVVIOK-UHFFFAOYSA-N -1 2 349.442 2.661 20 30 EFEDLM C=CC[N@@H+](Cc1ccnn1CC1CC1)Cc1cccc(-c2nn[nH]n2)c1 ZINC001602860213 1096387552 /nfs/dbraw/zinc/38/75/52/1096387552.db2.gz WZBQTEBTNVVIOK-UHFFFAOYSA-N -1 2 349.442 2.661 20 30 EFEDLM Cc1csc(C(=O)[O-])c1NS(=O)(=O)c1cccc(C)c1C#N ZINC001607863043 1097758081 /nfs/dbraw/zinc/75/80/81/1097758081.db2.gz JBAYHOOQEADQEL-UHFFFAOYSA-N -1 2 336.394 2.736 20 30 EFEDLM N#Cc1cccc([C@H](OC(=O)c2cc(F)c(O)c(F)c2)C(=O)[O-])c1 ZINC001610631509 1098795990 /nfs/dbraw/zinc/79/59/90/1098795990.db2.gz DLGXWNOPKLWYBC-AWEZNQCLSA-N -1 2 333.246 2.525 20 30 EFEDLM O=C([O-])COc1cccc(C(=O)/C=C\c2ccc([N+](=O)[O-])c(O)c2)c1 ZINC000748147881 1102826458 /nfs/dbraw/zinc/82/64/58/1102826458.db2.gz PWZUTLRUICXACA-ALCCZGGFSA-N -1 2 343.291 2.660 20 30 EFEDLM C[C@@H]1[C@@H](NC(=O)c2ccccc2O)CC[N@H+]1Cc1ccccc1C#N ZINC001088471500 1103830467 /nfs/dbraw/zinc/83/04/67/1103830467.db2.gz PJZMKMMHTIXDOU-KDOFPFPSSA-N -1 2 335.407 2.657 20 30 EFEDLM Cc1cc(S(=O)(=O)Nc2cccc(C#N)c2C)sc1C(=O)[O-] ZINC000179025908 239452970 /nfs/dbraw/zinc/45/29/70/239452970.db2.gz WMSOLHMJCSLHGF-UHFFFAOYSA-N -1 2 336.394 2.736 20 30 EFEDLM Cc1cc(C)c(C(=O)[O-])c(NS(=O)(=O)c2ccc(C#N)cc2F)c1 ZINC000548536344 318118393 /nfs/dbraw/zinc/11/83/93/318118393.db2.gz YVSWHTWTSPZNGX-UHFFFAOYSA-N -1 2 348.355 2.813 20 30 EFEDLM Cc1[nH][nH]c(=NC(=O)c2cc(Oc3ccccc3)ccc2[O-])c1C#N ZINC000439061229 477923734 /nfs/dbraw/zinc/92/37/34/477923734.db2.gz SETFGXQUMFDYLO-UHFFFAOYSA-N -1 2 334.335 2.762 20 30 EFEDLM N#CC(C(=O)CNC(=O)[O-])c1nc(-c2c(F)cccc2F)cs1 ZINC000739074036 577265028 /nfs/dbraw/zinc/26/50/28/577265028.db2.gz GQKQZEQKMMQHCM-ZETCQYMHSA-N -1 2 337.307 2.532 20 30 EFEDLM N#C[C@@H](C(=O)CNC(=O)[O-])c1nc(-c2c(F)cccc2F)cs1 ZINC000739074036 577265030 /nfs/dbraw/zinc/26/50/30/577265030.db2.gz GQKQZEQKMMQHCM-ZETCQYMHSA-N -1 2 337.307 2.532 20 30 EFEDLM Cc1cc(C(=O)[O-])cc(S(=O)(=O)Nc2cccc(C#N)c2C)c1F ZINC000769833007 577388391 /nfs/dbraw/zinc/38/83/91/577388391.db2.gz GCSPCQSFIMHGDB-UHFFFAOYSA-N -1 2 348.355 2.813 20 30 EFEDLM Cc1c(C#N)cccc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000179025790 604399051 /nfs/dbraw/zinc/39/90/51/604399051.db2.gz YVIPTNQJNHDHLW-UHFFFAOYSA-N -1 2 334.328 2.505 20 30 EFEDLM Cc1cccc2[nH]c([C@H](C#N)C(=O)c3cnn(-c4ccccc4)n3)nc21 ZINC000735791879 1267426017 /nfs/dbraw/zinc/42/60/17/1267426017.db2.gz DAAWIRYFUWWZDI-CQSZACIVSA-N -1 2 342.362 2.942 20 30 EFEDLM CC[C@H](NN=C(C)c1cc(Br)cc(Cl)c1O)C(=O)[O-] ZINC000793053979 1279345268 /nfs/dbraw/zinc/34/52/68/1279345268.db2.gz AVTFCBAUMZPKHC-JTQLQIEISA-N -1 2 349.612 2.985 20 30 EFEDLM C#Cc1ccccc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1Cl ZINC001187583335 1291192154 /nfs/dbraw/zinc/19/21/54/1291192154.db2.gz XCRAQPHSCGXTSJ-UHFFFAOYSA-N -1 2 335.768 2.820 20 30 EFEDLM N#Cc1cc(NS(=O)(=O)CCc2ccc(F)cc2)c([O-])cc1F ZINC001259761028 1316273963 /nfs/dbraw/zinc/27/39/63/1316273963.db2.gz HJPZNUNUVHRNPI-UHFFFAOYSA-N -1 2 338.335 2.526 20 30 EFEDLM O=[N+]([O-])c1ccc(O)c(/C=N/C2CC[NH+](Cc3ccncc3)CC2)c1 ZINC000054892392 727887007 /nfs/dbraw/zinc/88/70/07/727887007.db2.gz IPSPYYZFGMBZOG-UDWIEESQSA-N -1 2 340.383 2.779 20 30 EFEDLM N#Cc1ccc(S(=O)(=O)Nc2ccsc2C(=O)[O-])c(Cl)c1 ZINC000126033079 958577271 /nfs/dbraw/zinc/57/72/71/958577271.db2.gz MRMWKVIBODZFTF-UHFFFAOYSA-N -1 2 342.785 2.772 20 30 EFEDLM Cc1cc(C#N)c(=O)[nH]c1C(=O)Nc1ccc(C(=O)[O-])c(Cl)c1 ZINC001600073481 1094754329 /nfs/dbraw/zinc/75/43/29/1094754329.db2.gz OJZOUAPLPQVLJG-UHFFFAOYSA-N -1 2 331.715 2.571 20 30 EFEDLM O=C([O-])[C@H](NC(=O)C(F)C(F)(F)F)c1cccc(C(F)(F)F)c1 ZINC001601663956 1095795347 /nfs/dbraw/zinc/79/53/47/1095795347.db2.gz DSWAZJREVATBBT-HTQZYQBOSA-N -1 2 347.186 2.848 20 30 EFEDLM O=C([O-])[C@H](NC(=O)[C@@H](F)C(F)(F)F)c1cccc(C(F)(F)F)c1 ZINC001601663956 1095795361 /nfs/dbraw/zinc/79/53/61/1095795361.db2.gz DSWAZJREVATBBT-HTQZYQBOSA-N -1 2 347.186 2.848 20 30 EFEDLM C#C[C@@H]([NH2+]Cc1ccc(-c2nn[nH]n2)c(F)c1)c1ccc(F)cc1 ZINC001602691292 1096351129 /nfs/dbraw/zinc/35/11/29/1096351129.db2.gz VJKFYLSVHHKSAH-MRXNPFEDSA-N -1 2 325.322 2.609 20 30 EFEDLM C=CCCc1ccccc1NS(=O)(=O)c1csnc1C(=O)[O-] ZINC001602884424 1096392378 /nfs/dbraw/zinc/39/23/78/1096392378.db2.gz BQDSNIVONXLULK-UHFFFAOYSA-N -1 2 338.410 2.761 20 30 EFEDLM CC(C)c1csc([C@H](C#N)C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)n1 ZINC001604012667 1096698128 /nfs/dbraw/zinc/69/81/28/1096698128.db2.gz PNFIOEULKYTATL-QJPTWQEYSA-N -1 2 336.413 2.713 20 30 EFEDLM N#C[C@H](C(=O)CCc1ocnc1C(=O)[O-])c1nc(C2CC2)cs1 ZINC001608169875 1097849389 /nfs/dbraw/zinc/84/93/89/1097849389.db2.gz FCNGNYOOQDJPSE-SECBINFHSA-N -1 2 331.353 2.516 20 30 EFEDLM O=C([O-])c1ccc(C/N=C/c2cc([N+](=O)[O-])ccc2O)nc1C1CC1 ZINC001608883278 1098057191 /nfs/dbraw/zinc/05/71/91/1098057191.db2.gz CMPCSGGOFPTVCU-QGMBQPNBSA-N -1 2 341.323 2.890 20 30 EFEDLM Cc1c(C(=O)[O-])csc1NS(=O)(=O)c1ccc(CC#N)cc1 ZINC001610411895 1098664446 /nfs/dbraw/zinc/66/44/46/1098664446.db2.gz OASVQETXMFNYFA-UHFFFAOYSA-N -1 2 336.394 2.622 20 30 EFEDLM Cc1ccc(C(=O)[O-])cc1NS(=O)(=O)c1ccc(C#N)cc1F ZINC000548210886 318084664 /nfs/dbraw/zinc/08/46/64/318084664.db2.gz TWSGODZSLKCBJK-UHFFFAOYSA-N -1 2 334.328 2.505 20 30 EFEDLM Cc1cc(S(=O)(=O)Nc2ccc(CC#N)cc2)sc1C(=O)[O-] ZINC000071919654 472620094 /nfs/dbraw/zinc/62/00/94/472620094.db2.gz RBBXNUPTAFEWED-UHFFFAOYSA-N -1 2 336.394 2.622 20 30 EFEDLM N#Cc1ccc(C[N@@H+]2CCC[C@H](CNC(=O)C(F)(F)F)C2)c(F)c1 ZINC000289608148 474343888 /nfs/dbraw/zinc/34/38/88/474343888.db2.gz YDKYXTQGNSIKGK-GFCCVEGCSA-N -1 2 343.324 2.588 20 30 EFEDLM O=C([O-])c1ccc(NN=Cc2cccc(Br)c2O)nc1 ZINC000763371477 576374605 /nfs/dbraw/zinc/37/46/05/576374605.db2.gz BMQABUOTHKFBGM-UHFFFAOYSA-N -1 2 336.145 2.694 20 30 EFEDLM Cc1ccc(-c2csc([C@@H](C#N)C(=O)CCNC(=O)[O-])n2)cc1 ZINC000738488062 599798878 /nfs/dbraw/zinc/79/88/78/599798878.db2.gz FTSPZUWCMXKLBN-LBPRGKRZSA-N -1 2 329.381 2.953 20 30 EFEDLM N#CC(C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)c1ccc2ccccc2n1 ZINC001601047802 1095477512 /nfs/dbraw/zinc/47/75/12/1095477512.db2.gz YBLJHUIJKSRJSZ-GRDNDAEWSA-N -1 2 338.363 2.823 20 30 EFEDLM N#C[C@H](C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)c1ccc2ccccc2n1 ZINC001601047802 1095477519 /nfs/dbraw/zinc/47/75/19/1095477519.db2.gz YBLJHUIJKSRJSZ-GRDNDAEWSA-N -1 2 338.363 2.823 20 30 EFEDLM C#C[C@H]([NH2+]Cc1ccc(-c2nn[nH]n2)c(F)c1)c1ccc(F)cc1 ZINC001602691288 1096351863 /nfs/dbraw/zinc/35/18/63/1096351863.db2.gz VJKFYLSVHHKSAH-INIZCTEOSA-N -1 2 325.322 2.609 20 30 EFEDLM O=C([O-])Cc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])c(O)c2)cc1 ZINC000748146173 1102822767 /nfs/dbraw/zinc/82/27/67/1102822767.db2.gz DZWPCXXDKAYVBB-XBXARRHUSA-N -1 2 327.292 2.824 20 30 EFEDLM Cc1cccc(NS(=O)(=O)c2ccc(C#N)cc2F)c1C(=O)[O-] ZINC000523533119 270034349 /nfs/dbraw/zinc/03/43/49/270034349.db2.gz RWYUGWUJAMLARL-UHFFFAOYSA-N -1 2 334.328 2.505 20 30 EFEDLM CCc1ccc(C(=O)[O-])cc1NS(=O)(=O)c1ccc(C#N)cc1F ZINC000548590039 318121177 /nfs/dbraw/zinc/12/11/77/318121177.db2.gz NNJFLIYXMRGLQU-UHFFFAOYSA-N -1 2 348.355 2.759 20 30 EFEDLM COc1cc(/C=C\C(=O)c2ccc(F)cc2O)ccc1OCC(=O)[O-] ZINC000757475231 575840431 /nfs/dbraw/zinc/84/04/31/575840431.db2.gz IAAJMFHUCLOBTG-KXFIGUGUSA-N -1 2 346.310 2.899 20 30 EFEDLM N#Cc1ccc(S(=O)(=O)Nc2cccc(NC(=O)[O-])c2)c(F)c1 ZINC000739132429 600543334 /nfs/dbraw/zinc/54/33/34/600543334.db2.gz QJJURVFHXKFUGS-UHFFFAOYSA-N -1 2 335.316 2.588 20 30 EFEDLM N#Cc1ccc(S(=O)(=O)Nc2ccc(CCC(=O)[O-])cc2)c(F)c1 ZINC000739129846 600545557 /nfs/dbraw/zinc/54/55/57/600545557.db2.gz HNMQVHJQBJMYSF-UHFFFAOYSA-N -1 2 348.355 2.515 20 30 EFEDLM Cc1cccc2[nH]c([C@@H](C#N)C(=O)c3cnn(-c4ccccc4)n3)nc21 ZINC000735791878 1267426142 /nfs/dbraw/zinc/42/61/42/1267426142.db2.gz DAAWIRYFUWWZDI-AWEZNQCLSA-N -1 2 342.362 2.942 20 30 EFEDLM N#Cc1cc(NS(=O)(=O)CCc2ccccc2F)c([O-])cc1F ZINC001259787308 1316278268 /nfs/dbraw/zinc/27/82/68/1316278268.db2.gz RBLVTFOYANEXDM-UHFFFAOYSA-N -1 2 338.335 2.526 20 30 EFEDLM CC1(C)C[N@H+](Cc2ccccc2C#N)C[C@@H]1NC(=O)c1ccccc1O ZINC000972815463 717356065 /nfs/dbraw/zinc/35/60/65/717356065.db2.gz TUFPNUPMJFCLLA-IBGZPJMESA-N -1 2 349.434 2.904 20 30 EFEDLM C#CCN(CC(=O)[O-])C(=O)c1cc(-c2ccccc2)cc(Cl)c1O ZINC001602691722 971297900 /nfs/dbraw/zinc/29/79/00/971297900.db2.gz VMOZWUTYTOHXEI-UHFFFAOYSA-N -1 2 343.766 2.873 20 30 EFEDLM C[C@@](C/N=C/c1cc([N+](=O)[O-])ccc1O)(C(=O)[O-])c1ccccc1 ZINC001592624073 978597828 /nfs/dbraw/zinc/59/78/28/978597828.db2.gz GWLXOFGFQVLIQN-DKFVHQPUSA-N -1 2 328.324 2.762 20 30 EFEDLM CSc1[nH]c(=O)c(C(=O)Nc2cc(C)c(C(=O)[O-])s2)cc1C#N ZINC001599804075 988226008 /nfs/dbraw/zinc/22/60/08/988226008.db2.gz DPBTZPWOWANYDM-UHFFFAOYSA-N -1 2 349.393 2.701 20 30 EFEDLM Cc1csc(SC=C(O)C(C(=O)[O-])c2nc3ccccc3[nH]2)n1 ZINC001600664731 1095246599 /nfs/dbraw/zinc/24/65/99/1095246599.db2.gz NICNIYIYCGYVAF-UHFFFAOYSA-N -1 2 347.421 2.947 20 30 EFEDLM N#Cc1sccc1S(=O)(=O)Nc1ccc([C@@H]2C[C@H]2C(=O)[O-])cc1 ZINC001601135739 1095536667 /nfs/dbraw/zinc/53/66/67/1095536667.db2.gz LOOAJEQJGWEDEA-NWDGAFQWSA-N -1 2 348.405 2.609 20 30 EFEDLM O=C([O-])[C@@H](CC(F)(F)F)NC(=O)C(F)(F)c1c(F)cccc1F ZINC001601637821 1095777372 /nfs/dbraw/zinc/77/73/72/1095777372.db2.gz FIHGEAXALQRVLP-SSDOTTSWSA-N -1 2 347.186 2.578 20 30 EFEDLM O=C([O-])[C@@H](NC(=O)C(F)C(F)(F)F)c1cccc(C(F)(F)F)c1 ZINC001601663963 1095794017 /nfs/dbraw/zinc/79/40/17/1095794017.db2.gz DSWAZJREVATBBT-YUMQZZPRSA-N -1 2 347.186 2.848 20 30 EFEDLM O=C([O-])[C@@H](NC(=O)[C@H](F)C(F)(F)F)c1cccc(C(F)(F)F)c1 ZINC001601663963 1095794024 /nfs/dbraw/zinc/79/40/24/1095794024.db2.gz DSWAZJREVATBBT-YUMQZZPRSA-N -1 2 347.186 2.848 20 30 EFEDLM C[N@H+](Cc1ccc(-c2nn[nH]n2)cc1C(F)(F)F)CC(C)(C)C#N ZINC001604807898 1096961042 /nfs/dbraw/zinc/96/10/42/1096961042.db2.gz XTYQDKALXRGLKQ-UHFFFAOYSA-N -1 2 338.337 2.867 20 30 EFEDLM N#Cc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])cs2)c(Cl)c1 ZINC001610629983 1098794188 /nfs/dbraw/zinc/79/41/88/1098794188.db2.gz IHPOJIWXPKVOOU-UHFFFAOYSA-N -1 2 342.785 2.772 20 30 EFEDLM COCCC(=O)N1CCC(/[NH+]=C/c2c(O)ccc3ccccc32)CC1 ZINC000128483308 472457607 /nfs/dbraw/zinc/45/76/07/472457607.db2.gz KMKFTXXFEORAIL-KGENOOAVSA-N -1 2 340.423 2.992 20 30 EFEDLM N#CC(=C(O)c1ccc(-n2cnnc2)cc1)c1cnc2ccccc2n1 ZINC000190903204 473424304 /nfs/dbraw/zinc/42/43/04/473424304.db2.gz KYUTZSWHUGRNNS-HNNXBMFYSA-N -1 2 340.346 2.701 20 30 EFEDLM N#Cc1ccc(F)c(C[N@H+]2CCC[C@@H](CNC(=O)C(F)(F)F)C2)c1 ZINC000289487586 474291573 /nfs/dbraw/zinc/29/15/73/474291573.db2.gz ORNQVQVCMORJDV-LBPRGKRZSA-N -1 2 343.324 2.588 20 30 EFEDLM Cc1cc(C)c(NS(=O)(=O)c2ccc(C#N)s2)c(C(=O)[O-])c1 ZINC000318593118 474891747 /nfs/dbraw/zinc/89/17/47/474891747.db2.gz IRTPRQWQGOWYDP-UHFFFAOYSA-N -1 2 336.394 2.736 20 30 EFEDLM Cc1ccc(NS(=O)(=O)c2ccc(C#N)cc2F)c(C(=O)[O-])c1 ZINC000610057542 480233204 /nfs/dbraw/zinc/23/32/04/480233204.db2.gz JFVRYDSMBIJHQT-UHFFFAOYSA-N -1 2 334.328 2.505 20 30 EFEDLM N#Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)[O-])c2)s1 ZINC000230323830 526684351 /nfs/dbraw/zinc/68/43/51/526684351.db2.gz IBYMGSJXTAYPMU-UHFFFAOYSA-N -1 2 342.785 2.772 20 30 EFEDLM COc1ccc(-c2csc([C@H](C#N)C(=O)[C@@H]3C[C@H]3C(=O)[O-])n2)cc1 ZINC000737908650 599729001 /nfs/dbraw/zinc/72/90/01/599729001.db2.gz GDRFRVHFFOJNJQ-JHJVBQTASA-N -1 2 342.376 2.716 20 30 EFEDLM N#CC(C(=O)[C@H]1C[C@@H]1C(=O)[O-])c1nc(-c2c(F)cccc2F)cs1 ZINC000739075215 599729905 /nfs/dbraw/zinc/72/99/05/599729905.db2.gz QPMMSLDPLZFGMJ-XHNCKOQMSA-N -1 2 348.330 2.985 20 30 EFEDLM N#C[C@H](C(=O)[C@H]1C[C@@H]1C(=O)[O-])c1nc(-c2c(F)cccc2F)cs1 ZINC000739075215 599729907 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30 EFEDLM C#CCN1CC2(CCC1=O)CC[NH+](Cc1c(F)ccc(O)c1F)CC2 ZINC001274168080 1295537016 /nfs/dbraw/zinc/53/70/16/1295537016.db2.gz PAJCAHFACZTVBG-UHFFFAOYSA-N -1 2 348.393 2.508 20 30 EFEDLM Cc1cc(C(=O)[O-])cc(S(=O)(=O)Nc2ccc(CC#N)cc2)c1F ZINC000749144029 1315118393 /nfs/dbraw/zinc/11/83/93/1315118393.db2.gz UNQUOQAKIOUPOV-UHFFFAOYSA-N -1 2 348.355 2.699 20 30 EFEDLM O=C(C=Cc1ccc(F)c(-c2nn[n-]n2)c1)c1cc(F)ccc1O ZINC000826400871 1424083326 /nfs/dbraw/zinc/08/33/26/1424083326.db2.gz KCSWTWVBQRWMIN-GORDUTHDSA-N -1 2 328.278 2.747 20 30 EFEDLM O=C(C=Cc1ccc(F)c(-c2nnn[n-]2)c1)c1cc(F)ccc1O ZINC000826400871 1424083333 /nfs/dbraw/zinc/08/33/33/1424083333.db2.gz KCSWTWVBQRWMIN-GORDUTHDSA-N -1 2 328.278 2.747 20 30 EFEDLM O=C(C=Cc1ccc(-c2nnn[n-]2)cc1F)c1ccc(O)c(F)c1 ZINC000822922477 1427463816 /nfs/dbraw/zinc/46/38/16/1427463816.db2.gz GMBQPQNWJAYMCZ-HYXAFXHYSA-N -1 2 328.278 2.747 20 30 EFEDLM O=C(C=Cc1ccc(-c2nn[n-]n2)cc1F)c1ccc(O)c(F)c1 ZINC000822922477 1427463820 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20 30 EFEDLM CCCOc1ccc(/C=[NH+]/C2CCN(C(=O)CCOC)CC2)c(O)c1 ZINC000128481380 472458778 /nfs/dbraw/zinc/45/87/78/472458778.db2.gz UYZAIINZPUIGEF-XSFVSMFZSA-N -1 2 348.443 2.627 20 30 EFEDLM N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)c1ccc(C(F)(F)F)cc1[O-] ZINC000588767302 479440092 /nfs/dbraw/zinc/44/00/92/479440092.db2.gz CJLFQZWARDKKHY-UHFFFAOYSA-N -1 2 336.273 2.557 20 30 EFEDLM Cc1c(NS(=O)(=O)c2ccc(C#N)cc2F)cccc1C(=O)[O-] ZINC000610058327 480233062 /nfs/dbraw/zinc/23/30/62/480233062.db2.gz CGNQDLKCXGMVIV-UHFFFAOYSA-N -1 2 334.328 2.505 20 30 EFEDLM N#Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)[O-])s1 ZINC000230322539 526683973 /nfs/dbraw/zinc/68/39/73/526683973.db2.gz BUWAIOGTYXGZIG-UHFFFAOYSA-N -1 2 342.785 2.772 20 30 EFEDLM COc1cc(/C=C/C(=O)c2ccc(O)cc2[O-])cc([N+](=O)[O-])c1O ZINC000757468913 575840001 /nfs/dbraw/zinc/84/00/01/575840001.db2.gz ZMXWKFMSKNYPED-GORDUTHDSA-N -1 2 331.280 2.616 20 30 EFEDLM O=C(/C=C/c1ccc(O)c([N+](=O)[O-])c1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000759088546 575884348 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COc1ccc(C=CC(=O)c2cc(F)ccc2O)cc1-c1nnn[n-]1 ZINC000821786253 1446092516 /nfs/dbraw/zinc/09/25/16/1446092516.db2.gz CCEUHNBXEOOFCM-GORDUTHDSA-N -1 2 340.314 2.616 20 30 EFEDLM COc1ccc(C=CC(=O)c2cc(F)ccc2O)cc1-c1nn[n-]n1 ZINC000821786253 1446092518 /nfs/dbraw/zinc/09/25/18/1446092518.db2.gz CCEUHNBXEOOFCM-GORDUTHDSA-N -1 2 340.314 2.616 20 30 EFEDLM CC(C)c1csc([C@@H](C#N)C(=O)CCCn2ccc(C(=O)[O-])n2)n1 ZINC001592007988 976670859 /nfs/dbraw/zinc/67/08/59/976670859.db2.gz ACOHEFAEOMRIIB-NSHDSACASA-N -1 2 346.412 2.818 20 30 EFEDLM CSc1[nH]c(=O)c(C(=O)Nc2scc(C(=O)[O-])c2C)cc1C#N ZINC001599804857 988238223 /nfs/dbraw/zinc/23/82/23/988238223.db2.gz PNYQTQAJCWDUSN-UHFFFAOYSA-N -1 2 349.393 2.701 20 30 EFEDLM CSc1[nH]c(=O)c(C(=O)Nc2cc(C(=O)[O-])sc2C)cc1C#N ZINC001599805461 988248300 /nfs/dbraw/zinc/24/83/00/988248300.db2.gz WSQMZCPHGFGHLZ-UHFFFAOYSA-N -1 2 349.393 2.701 20 30 EFEDLM CN(C(=O)C(F)C(F)(F)F)[C@@H](C(=O)[O-])c1cc(F)c(F)c(F)c1 ZINC001597991698 990096850 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EFEDLM N#Cc1cc(NS(=O)(=O)Cc2ccc(F)cc2F)c([O-])cc1F ZINC001189824102 1291882571 /nfs/dbraw/zinc/88/25/71/1291882571.db2.gz FHCSEMOAYDXEBQ-UHFFFAOYSA-N -1 2 342.298 2.623 20 30 EFEDLM N#CC1=C(Nc2ccc(NC(=O)CCC(=O)[O-])cc2)SCC1=O ZINC001213182824 1314518267 /nfs/dbraw/zinc/51/82/67/1314518267.db2.gz NUFBWMNYEIGDNJ-UHFFFAOYSA-N -1 2 331.353 2.872 20 30 EFEDLM Cc1ccc(C#N)cc1NS(=O)(=O)c1cc(C(=O)[O-])cc(C)c1F ZINC000749140740 1315076911 /nfs/dbraw/zinc/07/69/11/1315076911.db2.gz BCOPUTODMPUASB-UHFFFAOYSA-N -1 2 348.355 2.813 20 30 EFEDLM COc1ccc(C=CC(=O)c2ccc(O)c(F)c2)cc1-c1nnn[n-]1 ZINC000737081893 1443633779 /nfs/dbraw/zinc/63/37/79/1443633779.db2.gz RNOVFSRSGHDJPR-DJWKRKHSSA-N -1 2 340.314 2.616 20 30 EFEDLM COc1ccc(C=CC(=O)c2ccc(O)c(F)c2)cc1-c1nn[n-]n1 ZINC000737081893 1443633783 /nfs/dbraw/zinc/63/37/83/1443633783.db2.gz RNOVFSRSGHDJPR-DJWKRKHSSA-N -1 2 340.314 2.616 20 30 EFEDLM COc1ccc(-c2csc(C(C#N)C(=O)[C@H](C)C(=O)[O-])n2)cc1 ZINC001594071194 958185625 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COc1cc(C(=O)[O-])ccc1NN=C(C)c1ccc(O)c([N+](=O)[O-])c1 ZINC000756901496 575798821 /nfs/dbraw/zinc/79/88/21/575798821.db2.gz RZHYZGUWIKSHLO-UHFFFAOYSA-N -1 2 345.311 2.843 20 30 EFEDLM N#C[C@@H](C(=O)CCSCC(=O)[O-])c1nc2cc(F)ccc2s1 ZINC000739075676 577266587 /nfs/dbraw/zinc/26/65/87/577266587.db2.gz UWWNKAKMIDXHMK-VIFPVBQESA-N -1 2 338.385 2.820 20 30 EFEDLM COc1ccc(-c2csc([C@H](C#N)C(=O)[C@H]3C[C@@H]3C(=O)[O-])n2)cc1 ZINC000737908653 599729134 /nfs/dbraw/zinc/72/91/34/599729134.db2.gz GDRFRVHFFOJNJQ-RWMBFGLXSA-N -1 2 342.376 2.716 20 30 EFEDLM CN(C[C@H]1CC[N@H+]1CC#Cc1ccccc1)C(=O)c1ccccc1O ZINC001085488671 1267629302 /nfs/dbraw/zinc/62/93/02/1267629302.db2.gz DRCUCZYTRNMTGC-GOSISDBHSA-N -1 2 334.419 2.590 20 30 EFEDLM CC[C@@H](NN=C(C)c1cc(Br)cc(Cl)c1O)C(=O)[O-] ZINC000793053982 1279344926 /nfs/dbraw/zinc/34/49/26/1279344926.db2.gz AVTFCBAUMZPKHC-SNVBAGLBSA-N -1 2 349.612 2.985 20 30 EFEDLM Cc1noc(C2CC2)c1C(=O)Nc1nc(-c2cccc(C#N)c2)n[nH]1 ZINC001649146160 1288559442 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N#C[C@@H](C(=O)Cc1cccc(C(=O)[O-])c1)c1cnc2ccccc2n1 ZINC001601046858 1095477495 /nfs/dbraw/zinc/47/74/95/1095477495.db2.gz DZBLOBJZABLRMO-CQSZACIVSA-N -1 2 331.331 2.747 20 30 EFEDLM C#CC[C@H](NC(=O)c1cc(-c2ccccc2)cc(Cl)c1O)C(=O)[O-] ZINC001602692626 1096352133 /nfs/dbraw/zinc/35/21/33/1096352133.db2.gz PWBIVWQQDOSQBG-HNNXBMFYSA-N -1 2 343.766 2.919 20 30 EFEDLM Cc1csc(C(C#N)C(=O)CSc2ncc(C(=O)[O-])s2)n1 ZINC001607927935 1097779061 /nfs/dbraw/zinc/77/90/61/1097779061.db2.gz RISFOFAMFXPDTD-ZETCQYMHSA-N -1 2 339.423 2.575 20 30 EFEDLM Cc1csc(C(C#N)C(=O)CSc2ncc(C(=O)[O-])s2)n1 ZINC001607927930 1097779245 /nfs/dbraw/zinc/77/92/45/1097779245.db2.gz RISFOFAMFXPDTD-SSDOTTSWSA-N -1 2 339.423 2.575 20 30 EFEDLM N#C[C@@H](C(=O)C12CCC(C(=O)[O-])(CC1)C2)c1cnc2ccccc2n1 ZINC001608170417 1097849484 /nfs/dbraw/zinc/84/94/84/1097849484.db2.gz NYGUXNAHBDOJFE-PIHIASKNSA-N -1 2 335.363 2.841 20 30 EFEDLM O=C([O-])Cc1ccc(C(=O)/C=C\c2ccc([N+](=O)[O-])c(O)c2)cc1 ZINC000748146178 1102822925 /nfs/dbraw/zinc/82/29/25/1102822925.db2.gz DZWPCXXDKAYVBB-YWEYNIOJSA-N -1 2 327.292 2.824 20 30 EFEDLM Cc1cc(NS(=O)(=O)c2ccc(C#N)cc2F)cc(C(=O)[O-])c1 ZINC000551944340 318228542 /nfs/dbraw/zinc/22/85/42/318228542.db2.gz WOJFGQWSPVWBBL-UHFFFAOYSA-N -1 2 334.328 2.505 20 30 EFEDLM N#Cc1ccc(C[N@@H+]2CCC[C@@H](CNC(=O)C(F)(F)F)C2)c(F)c1 ZINC000289608152 474343739 /nfs/dbraw/zinc/34/37/39/474343739.db2.gz YDKYXTQGNSIKGK-LBPRGKRZSA-N -1 2 343.324 2.588 20 30 EFEDLM CSc1[nH]c(=O)c(C(=O)Nc2ccc(C(=O)[O-])c(C)c2)cc1C#N ZINC000820906159 597491995 /nfs/dbraw/zinc/49/19/95/597491995.db2.gz KVKBNBUHUBFORG-UHFFFAOYSA-N -1 2 343.364 2.640 20 30 EFEDLM COc1ccc(-c2csc([C@H](C#N)C(=O)[C@@H]3C[C@@H]3C(=O)[O-])n2)cc1 ZINC000737908643 599729057 /nfs/dbraw/zinc/72/90/57/599729057.db2.gz GDRFRVHFFOJNJQ-FRRDWIJNSA-N -1 2 342.376 2.716 20 30 EFEDLM COc1ccc(-c2csc([C@H](C#N)C(=O)CCNC(=O)[O-])n2)cc1 ZINC000737910342 599800080 /nfs/dbraw/zinc/80/00/80/599800080.db2.gz ZOAHCBPERLUOEL-GFCCVEGCSA-N -1 2 345.380 2.653 20 30 EFEDLM N#CC(C(=O)CNC(=O)[O-])c1nc(-c2ccc(Cl)cc2)cs1 ZINC000739072839 600129736 /nfs/dbraw/zinc/12/97/36/600129736.db2.gz AEMGCVQBPSVAIR-SNVBAGLBSA-N -1 2 335.772 2.907 20 30 EFEDLM C=C(C)CN1CC[C@]2(CCC[N@@H+]2Cc2cc(F)c(F)cc2O)C1=O ZINC001273374415 1269143540 /nfs/dbraw/zinc/14/35/40/1269143540.db2.gz MTTRQIGHSDKLHQ-GOSISDBHSA-N -1 2 336.382 2.813 20 30 EFEDLM N#Cc1ccc(O)c([N-]S(=O)(=O)Cc2ccc(Cl)cc2F)c1 ZINC001191898627 1292713943 /nfs/dbraw/zinc/71/39/43/1292713943.db2.gz WPQMEBCZUGQJMZ-UHFFFAOYSA-N -1 2 340.763 2.998 20 30 EFEDLM C#C[C@@H]([NH2+]Cc1cc(Br)cc(F)c1O)[C@H]1CCCO1 ZINC000883091214 1293459042 /nfs/dbraw/zinc/45/90/42/1293459042.db2.gz HIAWMTDSMCKVFS-CHWSQXEVSA-N -1 2 328.181 2.564 20 30 EFEDLM Cc1nc2ccccn2c1NS(=O)(=O)c1ccc(C)c(C#N)c1 ZINC001201295795 1296710265 /nfs/dbraw/zinc/71/02/65/1296710265.db2.gz ZYZSOCDZJHLBHS-UHFFFAOYSA-N -1 2 326.381 2.624 20 30 EFEDLM O=C1C=C2C[N@@H+](Cc3cc(Cl)nc(Cl)c3[O-])CC[C@H]2S1 ZINC001237520213 1313660077 /nfs/dbraw/zinc/66/00/77/1313660077.db2.gz SYQPGMSTVYPMAG-SECBINFHSA-N -1 2 331.224 2.868 20 30 EFEDLM CN(C)/C=[NH+]/c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1C#N ZINC001242162973 1314186926 /nfs/dbraw/zinc/18/69/26/1314186926.db2.gz NLYIREURYIXYCE-KEBDBYFISA-N -1 2 337.335 2.843 20 30 EFEDLM