smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)[C@@H](Cc1cc(F)c([O-])c(F)c1)OCC ZINC000118595340 344291696 /nfs/dbraw/zinc/29/16/96/344291696.db2.gz ISKVUDHJGALAON-LLVKDONJSA-N -1 1 274.263 2.181 10 0 CEAEMM CCOC(=O)c1c[n-]c(Br)c1C(=O)OCC ZINC000584601861 344963106 /nfs/dbraw/zinc/96/31/06/344963106.db2.gz FGUSQDQBIQVIFO-UHFFFAOYSA-N -1 1 290.113 2.131 10 0 CEAEMM Cc1noc(C2CCC(=C3SC(=O)[N-]C3=O)CC2)n1 ZINC000584623658 344968022 /nfs/dbraw/zinc/96/80/22/344968022.db2.gz ZWYLGINFHVCUFY-UHFFFAOYSA-N -1 1 279.321 2.273 10 0 CEAEMM O=C([N-]OCc1ccccc1)[C@@H]1NCCc2ccccc21 ZINC000086437090 179292901 /nfs/dbraw/zinc/29/29/01/179292901.db2.gz GBKOOZRRPQXBGO-MRXNPFEDSA-N -1 1 282.343 2.121 10 0 CEAEMM Cc1nc([C@@H](C)N(C)C[C@@H](C)C(=O)[O-])c(C)s1 ZINC000086807059 179339572 /nfs/dbraw/zinc/33/95/72/179339572.db2.gz UZCYXBXEBIAOED-HTQZYQBOSA-N -1 1 256.371 2.473 10 0 CEAEMM O=C(N[C@@H]1CCC[C@@H](O)C1)c1ccc(Cl)cc1[O-] ZINC000614138439 348148449 /nfs/dbraw/zinc/14/84/49/348148449.db2.gz BJJLUXBTYJEIFK-NXEZZACHSA-N -1 1 269.728 2.079 10 0 CEAEMM Cc1cc(=O)[n-]c(SCc2nnc(Cl)s2)n1 ZINC000087691501 179471117 /nfs/dbraw/zinc/47/11/17/179471117.db2.gz CKOLOHVUEMPJOX-UHFFFAOYSA-N -1 1 274.758 2.288 10 0 CEAEMM CCn1nc(C)cc1-c1nc2cccc(C(=O)[O-])c2[nH]1 ZINC000090123855 179917584 /nfs/dbraw/zinc/91/75/84/179917584.db2.gz GSSDCVTVBMGFFD-UHFFFAOYSA-N -1 1 270.292 2.453 10 0 CEAEMM Cc1nnc(S[C@@H](C)c2ccc(C(=O)[O-])o2)[nH]1 ZINC000110287330 186289994 /nfs/dbraw/zinc/28/99/94/186289994.db2.gz GSZOUFUDRYWYGH-YFKPBYRVSA-N -1 1 253.283 2.258 10 0 CEAEMM COc1ccc(-c2nc(N)c(C(C)C)c(=O)[n-]2)cc1OC ZINC000110480407 186299115 /nfs/dbraw/zinc/29/91/15/186299115.db2.gz MCDQEQCNNUVHTK-UHFFFAOYSA-N -1 1 289.335 2.160 10 0 CEAEMM O=C(Nc1ccc2c(c1)CCN2)c1cncc([O-])c1 ZINC000111686145 186442001 /nfs/dbraw/zinc/44/20/01/186442001.db2.gz AEIPREKUOAZFCB-UHFFFAOYSA-N -1 1 255.277 2.008 10 0 CEAEMM COC(=O)Cc1cc([O-])c(C(F)(F)F)cc1F ZINC000575714295 366340666 /nfs/dbraw/zinc/34/06/66/366340666.db2.gz PTEKVCSOPIYPES-UHFFFAOYSA-N -1 1 252.163 2.266 10 0 CEAEMM NC(=O)c1cc([O-])cc(Br)c1Br ZINC000575694672 366331396 /nfs/dbraw/zinc/33/13/96/366331396.db2.gz MQFIBCFDJVCFOY-UHFFFAOYSA-N -1 1 294.930 2.016 10 0 CEAEMM Cc1ccc(O)c(CN[C@H](C[NH+](C)C)c2ccccc2)n1 ZINC000103341270 364642359 /nfs/dbraw/zinc/64/23/59/364642359.db2.gz JVPDPTJZFMSSGH-MRXNPFEDSA-N -1 1 285.391 2.488 10 0 CEAEMM [O-]c1ccc(-c2nc([C@@H]3CCCO3)no2)c(F)c1 ZINC000230229251 189807646 /nfs/dbraw/zinc/80/76/46/189807646.db2.gz IOGDPHNEOMXYJI-JTQLQIEISA-N -1 1 250.229 2.433 10 0 CEAEMM Cc1cnc([C@H](C)NC(=O)c2ccc([O-])cc2F)o1 ZINC000226616614 370348513 /nfs/dbraw/zinc/34/85/13/370348513.db2.gz JIPSISCSPANGTB-QMMMGPOBSA-N -1 1 264.256 2.319 10 0 CEAEMM CCOC(=O)Cc1c([O-])ccc(Br)c1F ZINC000259770469 371628941 /nfs/dbraw/zinc/62/89/41/371628941.db2.gz AKLXJVDFTVZNGL-UHFFFAOYSA-N -1 1 277.089 2.399 10 0 CEAEMM COC(=O)Cc1c([O-])ccc(Br)c1F ZINC000260919600 371636232 /nfs/dbraw/zinc/63/62/32/371636232.db2.gz KIMWXWRASZFQHR-UHFFFAOYSA-N -1 1 263.062 2.009 10 0 CEAEMM C[C@H]1[C@H](O)CCCN1C(=O)c1cc(Cl)ccc1[O-] ZINC000296262669 378468651 /nfs/dbraw/zinc/46/86/51/378468651.db2.gz YCTKHAGSZUQWIU-GZMMTYOYSA-N -1 1 269.728 2.031 10 0 CEAEMM Cc1ccccc1NC(=O)[C@@H](C)Sc1nccc(=O)[n-]1 ZINC000005237916 170078519 /nfs/dbraw/zinc/07/85/19/170078519.db2.gz YCWKEOQAHCIYNP-SNVBAGLBSA-N -1 1 289.360 2.198 10 0 CEAEMM Nc1ccccc1S(=O)(=O)[N-]c1cc(F)cc(F)c1 ZINC000022221259 171378271 /nfs/dbraw/zinc/37/82/71/171378271.db2.gz MQMHITBSPFQMTO-UHFFFAOYSA-N -1 1 284.287 2.348 10 0 CEAEMM CC(C)CN1CCO[C@H](COc2cccc(C(=O)[O-])c2)C1 ZINC000037207799 173029441 /nfs/dbraw/zinc/02/94/41/173029441.db2.gz CHTULULNRXGRFB-HNNXBMFYSA-N -1 1 293.363 2.120 10 0 CEAEMM CCc1cccc(C)c1NC(=O)CN(CC)CCC(=O)[O-] ZINC000038025189 174009173 /nfs/dbraw/zinc/00/91/73/174009173.db2.gz VTEBYXPANPZDGB-UHFFFAOYSA-N -1 1 292.379 2.293 10 0 CEAEMM Cc1c(C)c(C)c(C(=O)N[C@@H](C)c2nn[n-]n2)c(C)c1C ZINC000044886022 175270694 /nfs/dbraw/zinc/27/06/94/175270694.db2.gz OKOGINLVWCNFGC-LBPRGKRZSA-N -1 1 287.367 2.233 10 0 CEAEMM CCOc1ccc([C@@H](C)N[C@@H](C)c2nnn[n-]2)cc1 ZINC000044888134 175271076 /nfs/dbraw/zinc/27/10/76/175271076.db2.gz ROGQAQJDRSKCND-ZJUUUORDSA-N -1 1 261.329 2.010 10 0 CEAEMM C[C@@H](NC(=O)c1ccccc1SC(F)F)c1nn[n-]n1 ZINC000044888739 175272372 /nfs/dbraw/zinc/27/23/72/175272372.db2.gz BUSIWCUVAZCGBH-ZCFIWIBFSA-N -1 1 299.306 2.005 10 0 CEAEMM Cc1[nH]n(Cc2ccc(F)cc2)c(=O)c1CCC(=O)[O-] ZINC000071193308 176075453 /nfs/dbraw/zinc/07/54/53/176075453.db2.gz JJODEEPCZPUXBM-LBPRGKRZSA-N -1 1 278.283 2.025 10 0 CEAEMM Cc1cc(C(=O)N2CC[C@H](c3ccc(C(=O)[O-])cc3)C2)n[nH]1 ZINC000072168152 176331706 /nfs/dbraw/zinc/33/17/06/176331706.db2.gz TVJJYJGUZZNIKE-ZDUSSCGKSA-N -1 1 299.330 2.046 10 0 CEAEMM Nc1c(C(=O)[O-])cnc2cc(Br)ccc12 ZINC000053994594 295345711 /nfs/dbraw/zinc/34/57/11/295345711.db2.gz JSZKKHPMMQZSIU-UHFFFAOYSA-N -1 1 267.082 2.278 10 0 CEAEMM Nc1cc([O-])c(Br)c(Br)c1 ZINC000098180112 295349509 /nfs/dbraw/zinc/34/95/09/295349509.db2.gz LDMONNAGYZSDBK-UHFFFAOYSA-N -1 1 266.920 2.499 10 0 CEAEMM C[C@@H](c1cc(F)ccc1F)N1CCN(CCC(=O)[O-])CC1 ZINC000086730036 518178724 /nfs/dbraw/zinc/17/87/24/518178724.db2.gz DVZJUSBTCMXESJ-NSHDSACASA-N -1 1 298.333 2.118 10 0 CEAEMM CCN(C(=O)c1ccc(O)c(Cl)c1)[C@@H](C)CC(=O)[O-] ZINC000061178263 520088064 /nfs/dbraw/zinc/08/80/64/520088064.db2.gz GRZCEIXUKNTZNE-QMMMGPOBSA-N -1 1 285.727 2.371 10 0 CEAEMM CNc1ccc(S(=O)(=O)[N-]c2ccc(C)c(F)c2)cn1 ZINC000050641868 522637189 /nfs/dbraw/zinc/63/71/89/522637189.db2.gz OMGFDRRTTOCKRU-UHFFFAOYSA-N -1 1 295.339 2.372 10 0 CEAEMM CNc1ncccc1S(=O)(=O)[N-]c1ccc(F)cc1F ZINC000050641654 522715458 /nfs/dbraw/zinc/71/54/58/522715458.db2.gz PPABZACOSRNRTN-UHFFFAOYSA-N -1 1 299.302 2.202 10 0 CEAEMM CN1CC[C@@H](Nc2ccc(C(=O)[O-])cc2Cl)C1 ZINC000062795873 523967825 /nfs/dbraw/zinc/96/78/25/523967825.db2.gz VWUMRZZZROFFBE-SECBINFHSA-N -1 1 254.717 2.154 10 0 CEAEMM Cc1ccc(CCc2nnc(SCC(=O)[O-])[nH]2)cc1 ZINC000052946069 524352621 /nfs/dbraw/zinc/35/26/21/524352621.db2.gz HNHQTZSACKABSI-UHFFFAOYSA-N -1 1 277.349 2.075 10 0 CEAEMM Cc1ccc(CCc2n[nH]c(SCC(=O)[O-])n2)cc1 ZINC000052946069 524352623 /nfs/dbraw/zinc/35/26/23/524352623.db2.gz HNHQTZSACKABSI-UHFFFAOYSA-N -1 1 277.349 2.075 10 0 CEAEMM Cc1cc(CN2CCC(n3cccc3C(=O)[O-])CC2)on1 ZINC000054442211 524678629 /nfs/dbraw/zinc/67/86/29/524678629.db2.gz OIUPJAIUSWVLQV-UHFFFAOYSA-N -1 1 289.335 2.320 10 0 CEAEMM C[C@H](C(=O)[O-])N(C)Cc1cccc(F)c1Br ZINC000156965913 526180596 /nfs/dbraw/zinc/18/05/96/526180596.db2.gz OOLOYVLXJOSCPZ-SSDOTTSWSA-N -1 1 290.132 2.493 10 0 CEAEMM O=c1cc(-c2ccc(NCc3c[nH]cn3)cc2)[n-][nH]1 ZINC000054764587 526332957 /nfs/dbraw/zinc/33/29/57/526332957.db2.gz SQQICAVYAHNLIA-UHFFFAOYSA-N -1 1 255.281 2.118 10 0 CEAEMM CC(C)[N-]S(=O)(=O)c1c2occc2ccc1F ZINC000725272280 567925054 /nfs/dbraw/zinc/92/50/54/567925054.db2.gz JYQDOVRKKDSSHZ-UHFFFAOYSA-N -1 1 257.286 2.259 10 0 CEAEMM CC1CCC(Nc2nc([C@H](N)C(=O)[O-])cs2)CC1 ZINC000097030739 185154873 /nfs/dbraw/zinc/15/48/73/185154873.db2.gz JGJPDMBEGCNWHF-KTOWXAHTSA-N -1 1 269.370 2.218 10 0 CEAEMM CC(C)(C)OC(=O)c1[n-]nnc1[C@H]1CCCS1 ZINC000725266254 539213347 /nfs/dbraw/zinc/21/33/47/539213347.db2.gz BTGBYTOVNCENAX-SSDOTTSWSA-N -1 1 255.343 2.328 10 0 CEAEMM CC(C)(C)OC(=O)c1nn[n-]c1[C@H]1CCCS1 ZINC000725266254 539213349 /nfs/dbraw/zinc/21/33/49/539213349.db2.gz BTGBYTOVNCENAX-SSDOTTSWSA-N -1 1 255.343 2.328 10 0 CEAEMM CC(C)(C)OC(=O)c1n[n-]nc1[C@H]1CCCS1 ZINC000725266254 539213350 /nfs/dbraw/zinc/21/33/50/539213350.db2.gz BTGBYTOVNCENAX-SSDOTTSWSA-N -1 1 255.343 2.328 10 0 CEAEMM CCO[C@H](CC)c1nn[n-]c1C(=O)OC(C)(C)C ZINC000725266260 539213455 /nfs/dbraw/zinc/21/34/55/539213455.db2.gz CEKRFOLOXOKUFU-MRVPVSSYSA-N -1 1 255.318 2.248 10 0 CEAEMM CCO[C@H](CC)c1[n-]nnc1C(=O)OC(C)(C)C ZINC000725266260 539213456 /nfs/dbraw/zinc/21/34/56/539213456.db2.gz CEKRFOLOXOKUFU-MRVPVSSYSA-N -1 1 255.318 2.248 10 0 CEAEMM CCO[C@H](CC)c1n[n-]nc1C(=O)OC(C)(C)C ZINC000725266260 539213457 /nfs/dbraw/zinc/21/34/57/539213457.db2.gz CEKRFOLOXOKUFU-MRVPVSSYSA-N -1 1 255.318 2.248 10 0 CEAEMM COC(=O)c1nc2cc(Br)c(F)cc2[n-]1 ZINC000165425980 344474389 /nfs/dbraw/zinc/47/43/89/344474389.db2.gz YLOKBHPPNNKOHG-UHFFFAOYSA-N -1 1 273.061 2.251 10 0 CEAEMM COC(=O)c1nc2cc(F)c(Br)cc2[n-]1 ZINC000165425980 344474391 /nfs/dbraw/zinc/47/43/91/344474391.db2.gz YLOKBHPPNNKOHG-UHFFFAOYSA-N -1 1 273.061 2.251 10 0 CEAEMM O=C(NC[C@@H]1CCCC[C@@H]1O)c1ccc(Cl)cc1[O-] ZINC000085982356 179209795 /nfs/dbraw/zinc/20/97/95/179209795.db2.gz VQZSEIPOKXIDNR-CABZTGNLSA-N -1 1 283.755 2.327 10 0 CEAEMM COc1ccc2nc([C@H]3[C@@H](C(=O)[O-])C3(C)C)[nH]c2c1 ZINC000086568244 179307880 /nfs/dbraw/zinc/30/78/80/179307880.db2.gz AOLXGJPGRKGNPS-MNOVXSKESA-N -1 1 260.293 2.396 10 0 CEAEMM COC[C@@H](NC(=O)c1cc(Cl)ccc1[O-])C(C)C ZINC000086702459 179321447 /nfs/dbraw/zinc/32/14/47/179321447.db2.gz LZWFNYRQXHUFTD-LLVKDONJSA-N -1 1 271.744 2.446 10 0 CEAEMM C[C@@H](c1cnn(C)c1)N1CCc2sccc2[C@@H]1C(=O)[O-] ZINC000086808702 179340775 /nfs/dbraw/zinc/34/07/75/179340775.db2.gz MWNPVQTXDGYLHG-TVQRCGJNSA-N -1 1 291.376 2.227 10 0 CEAEMM CCCSCc1ncc(C(=O)OCC)c(=O)[n-]1 ZINC000087108127 179395141 /nfs/dbraw/zinc/39/51/41/179395141.db2.gz BIXBXSTURNPSRZ-UHFFFAOYSA-N -1 1 256.327 2.002 10 0 CEAEMM Nc1nc(-c2ccc(F)cc2Cl)nc(=S)[n-]1 ZINC000105976203 186095723 /nfs/dbraw/zinc/09/57/23/186095723.db2.gz HLSKMENOEPJMSO-UHFFFAOYSA-N -1 1 256.693 2.202 10 0 CEAEMM CCOC(=O)c1n[n-]c(-c2cccc(OC(F)F)c2)n1 ZINC000109605664 186267416 /nfs/dbraw/zinc/26/74/16/186267416.db2.gz XFFSMUWAWIMSQM-UHFFFAOYSA-N -1 1 283.234 2.250 10 0 CEAEMM O=C([O-])c1[nH+]nc2ccc(-c3ccccc3)cc2c1[O-] ZINC000098180350 364536588 /nfs/dbraw/zinc/53/65/88/364536588.db2.gz FNWGAXIHIGXQQD-UHFFFAOYSA-N -1 1 266.256 2.288 10 0 CEAEMM CCN(CC)[C@@H](C(=O)N(C)[C@H](C)C(=O)[O-])c1ccccc1 ZINC000262913896 190064900 /nfs/dbraw/zinc/06/49/00/190064900.db2.gz SWCJPOXNYUBURU-TZMCWYRMSA-N -1 1 292.379 2.001 10 0 CEAEMM Cc1cccc(S(=O)(=O)[N-]C2(C(F)F)CC2)c1F ZINC000334289916 206317194 /nfs/dbraw/zinc/31/71/94/206317194.db2.gz KNRWEYMNPMWDKQ-UHFFFAOYSA-N -1 1 279.283 2.210 10 0 CEAEMM COC(=O)Cc1ccc([O-])c(F)c1Br ZINC000306821260 394518807 /nfs/dbraw/zinc/51/88/07/394518807.db2.gz KETHLKKAFBPVCL-UHFFFAOYSA-N -1 1 263.062 2.009 10 0 CEAEMM CC(C)[C@H](C)[N-]S(=O)(=O)c1ccc(F)c(F)c1F ZINC000007212493 170272121 /nfs/dbraw/zinc/27/21/21/170272121.db2.gz SUOHGKGEXMFPRA-ZETCQYMHSA-N -1 1 281.299 2.427 10 0 CEAEMM Cc1[nH]n(-c2ccc(C)c(Cl)c2)c(=O)c1CC(=O)[O-] ZINC000020593682 171263181 /nfs/dbraw/zinc/26/31/81/171263181.db2.gz WVWYDKMKEZJDMM-SNVBAGLBSA-N -1 1 280.711 2.462 10 0 CEAEMM N[C@H](C(=O)Nc1cccc(F)c1C(=O)[O-])c1ccccc1 ZINC000040473781 174281969 /nfs/dbraw/zinc/28/19/69/174281969.db2.gz NMZLPINPBJXWRD-ZDUSSCGKSA-N -1 1 288.278 2.162 10 0 CEAEMM CCCc1cc(C(=O)N[C@@H](C)c2nn[n-]n2)sc1C ZINC000044887369 175270674 /nfs/dbraw/zinc/27/06/74/175270674.db2.gz SWAVJYXPJZYIJV-ZETCQYMHSA-N -1 1 279.369 2.013 10 0 CEAEMM C[C@@H](NCc1ccc(C(C)(C)C)cc1)c1nnn[n-]1 ZINC000044887871 175271270 /nfs/dbraw/zinc/27/12/70/175271270.db2.gz ZFKQEIIXIVGKRF-SNVBAGLBSA-N -1 1 259.357 2.348 10 0 CEAEMM C[C@@H](N[C@@H](C)c1nnn[n-]1)c1ccc(Br)cc1 ZINC000044922731 175277329 /nfs/dbraw/zinc/27/73/29/175277329.db2.gz ZGZUUUNRRFMNTF-SFYZADRCSA-N -1 1 296.172 2.374 10 0 CEAEMM C[C@H](NCc1nnn[n-]1)c1ccc2ccccc2c1 ZINC000044927663 175278511 /nfs/dbraw/zinc/27/85/11/175278511.db2.gz MLLSUIFVBIJUIZ-JTQLQIEISA-N -1 1 253.309 2.204 10 0 CEAEMM CNc1ccncc1S(=O)(=O)[N-]c1cc(C)ccc1F ZINC000071228192 176090769 /nfs/dbraw/zinc/09/07/69/176090769.db2.gz RZBQISVBCDJLHO-UHFFFAOYSA-N -1 1 295.339 2.372 10 0 CEAEMM Cc1cc(C)c(C(=O)[O-])c(N2CCCC[C@H]2CCO)n1 ZINC000037978301 301172365 /nfs/dbraw/zinc/17/23/65/301172365.db2.gz MURXQDCRIXWGBN-LBPRGKRZSA-N -1 1 278.352 2.138 10 0 CEAEMM CCOC(=O)c1cnc(C2CCC(C)CC2)[n-]c1=O ZINC000050103092 521569976 /nfs/dbraw/zinc/56/99/76/521569976.db2.gz LKQKGUFUJZTOLA-UHFFFAOYSA-N -1 1 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ZINC000606301983 347464513 /nfs/dbraw/zinc/46/45/13/347464513.db2.gz RATVMRKKTNKWRE-UHFFFAOYSA-N -1 1 270.082 2.417 10 0 CEAEMM CCC[C@@H](C)[N-]S(=O)(=O)c1cc(N)cc(F)c1F ZINC000086580950 179308991 /nfs/dbraw/zinc/30/89/91/179308991.db2.gz JMDYNYZEUDYKSO-SSDOTTSWSA-N -1 1 278.324 2.014 10 0 CEAEMM COc1ccc(OC)c([C@H](C)N2CC(CC(=O)[O-])C2)c1 ZINC000086811789 179341422 /nfs/dbraw/zinc/34/14/22/179341422.db2.gz DYZRQLNRJMFLSP-JTQLQIEISA-N -1 1 279.336 2.171 10 0 CEAEMM C[C@]1(C(=O)[O-])CCC[N@@H+]1Cc1ccc([O-])c(Cl)c1 ZINC000086816269 179343423 /nfs/dbraw/zinc/34/34/23/179343423.db2.gz RHGPNNODNNIGGK-CYBMUJFWSA-N -1 1 269.728 2.485 10 0 CEAEMM C[C@]1(C(=O)[O-])CCC[N@H+]1Cc1ccc([O-])c(Cl)c1 ZINC000086816269 179343424 /nfs/dbraw/zinc/34/34/24/179343424.db2.gz RHGPNNODNNIGGK-CYBMUJFWSA-N -1 1 269.728 2.485 10 0 CEAEMM O=C([O-])CSc1nc(-c2c(F)cc(F)cc2F)n[nH]1 ZINC000086997534 179377581 /nfs/dbraw/zinc/37/75/81/179377581.db2.gz FATWJFWUFWYJDP-UHFFFAOYSA-N -1 1 289.238 2.066 10 0 CEAEMM CCOC(=O)c1c([O-])cc(-c2ccc(F)cc2)[nH]c1=O ZINC000616591814 348527835 /nfs/dbraw/zinc/52/78/35/348527835.db2.gz UHDPFCHUOUXLSZ-UHFFFAOYSA-N -1 1 277.251 2.476 10 0 CEAEMM Cc1cccc(N)c1S(=O)(=O)[N-]c1ccsc1 ZINC000090866531 180047878 /nfs/dbraw/zinc/04/78/78/180047878.db2.gz ZJCKMMNSIFVULJ-UHFFFAOYSA-N -1 1 268.363 2.440 10 0 CEAEMM O=C([O-])C[C@@H]1CN([C@@H]2CCCc3sccc32)CCO1 ZINC000091298517 180125494 /nfs/dbraw/zinc/12/54/94/180125494.db2.gz QZSWNLHIZIPKTH-ZYHUDNBSSA-N -1 1 281.377 2.301 10 0 CEAEMM c1ccc(CS[C@@H]2N=c3[n-]c4ccccc4c3=NN2)cc1 ZINC000105634522 186067456 /nfs/dbraw/zinc/06/74/56/186067456.db2.gz GBVFCXBTTMDSBE-MRXNPFEDSA-N -1 1 294.383 2.142 10 0 CEAEMM Cc1nn(C)c(C)c1Cn1c(=S)[n-]nc1C1CC1 ZINC000092340734 180365005 /nfs/dbraw/zinc/36/50/05/180365005.db2.gz BGWOKCVSZOHSPV-UHFFFAOYSA-N -1 1 263.370 2.217 10 0 CEAEMM CCc1nc(-c2cc(OC)ccc2OC)[n-]c(=O)c1C ZINC000110476446 186298721 /nfs/dbraw/zinc/29/87/21/186298721.db2.gz AGVZBFCMTUXPDY-UHFFFAOYSA-N -1 1 274.320 2.325 10 0 CEAEMM Cc1ccc(NC(=O)[C@H](N)c2ccccc2)cc1C(=O)[O-] ZINC000110988317 186339813 /nfs/dbraw/zinc/33/98/13/186339813.db2.gz PFPYEKMXWQKZED-CQSZACIVSA-N -1 1 284.315 2.332 10 0 CEAEMM Cc1c([O-])c(I)ccc1F ZINC000575705196 366336769 /nfs/dbraw/zinc/33/67/69/366336769.db2.gz KAZWANDIOTZFHC-UHFFFAOYSA-N -1 1 252.026 2.444 10 0 CEAEMM Cc1ccc(O)c(CN[C@@H](C[NH+](C)C)c2ccccc2)n1 ZINC000103341268 364641924 /nfs/dbraw/zinc/64/19/24/364641924.db2.gz JVPDPTJZFMSSGH-INIZCTEOSA-N -1 1 285.391 2.488 10 0 CEAEMM O=C(N[C@H]1CCOc2ccccc21)c1cncc([O-])c1 ZINC000111772302 284217312 /nfs/dbraw/zinc/21/73/12/284217312.db2.gz PYAWYLWKLYCJBF-ZDUSSCGKSA-N -1 1 270.288 2.041 10 0 CEAEMM O=C([N-][C@H]1CC=CCC1)C(F)(F)Br ZINC000306401593 400333455 /nfs/dbraw/zinc/33/34/55/400333455.db2.gz PWRFUSXCFXBYTN-LURJTMIESA-N -1 1 254.074 2.199 10 0 CEAEMM O=C([O-])/C=C/c1csc(CN2CCSCC2)c1 ZINC000043699427 175097578 /nfs/dbraw/zinc/09/75/78/175097578.db2.gz ZPWBFUFCKWETJL-OWOJBTEDSA-N -1 1 269.391 2.395 10 0 CEAEMM CC[C@@H](C)[C@H](C(=O)N[C@@H](C)c1nn[n-]n1)c1ccccc1 ZINC000044885568 175270537 /nfs/dbraw/zinc/27/05/37/175270537.db2.gz AAPKLKIMOOHCSY-MDZLAQPJSA-N -1 1 287.367 2.207 10 0 CEAEMM CC(C)Oc1ccc([C@H](C)N[C@H](C)c2nnn[n-]2)cc1 ZINC000044888275 175270893 /nfs/dbraw/zinc/27/08/93/175270893.db2.gz QOOHWMWHGYJMFU-WDEREUQCSA-N -1 1 275.356 2.399 10 0 CEAEMM C[C@@H](NCc1nnn[n-]1)c1ccccc1C(F)(F)F ZINC000044927832 175277719 /nfs/dbraw/zinc/27/77/19/175277719.db2.gz GOIMZJOCODVMSH-SSDOTTSWSA-N -1 1 271.246 2.069 10 0 CEAEMM C[C@@H](NCc1nn[n-]n1)c1ccccc1C(F)(F)F ZINC000044927832 175277720 /nfs/dbraw/zinc/27/77/20/175277720.db2.gz GOIMZJOCODVMSH-SSDOTTSWSA-N -1 1 271.246 2.069 10 0 CEAEMM C[C@H]1CCC[C@H](S(=O)(=O)c2nc3cc(N)ccc3[n-]2)C1 ZINC000071157927 176045761 /nfs/dbraw/zinc/04/57/61/176045761.db2.gz XBXRRGLYFQQIPD-ONGXEEELSA-N -1 1 293.392 2.498 10 0 CEAEMM CCCC1CCC([N-]S(=O)(=O)c2c[nH]ccc2=O)CC1 ZINC000071224786 176089236 /nfs/dbraw/zinc/08/92/36/176089236.db2.gz ZKHPMRMIUCWMQL-UHFFFAOYSA-N -1 1 298.408 2.012 10 0 CEAEMM CCOc1ccc(Cc2ncc(CC(=O)[O-])[nH]2)cc1 ZINC000071586210 176212260 /nfs/dbraw/zinc/21/22/60/176212260.db2.gz ISVHQLZYURQURR-UHFFFAOYSA-N -1 1 260.293 2.026 10 0 CEAEMM COc1cc(OC)c(-c2n[n-]c(=S)n2C)cc1OC ZINC000076478306 177026255 /nfs/dbraw/zinc/02/62/55/177026255.db2.gz ICWMQJXMVHRPAP-UHFFFAOYSA-N -1 1 281.337 2.170 10 0 CEAEMM COC(=O)[C@@H]1CCCCN1C(=O)c1ccc(Cl)cc1[O-] ZINC000106098533 277083575 /nfs/dbraw/zinc/08/35/75/277083575.db2.gz ZKPIRWILUMQKCK-NSHDSACASA-N -1 1 297.738 2.213 10 0 CEAEMM Cc1nc2c([O-])cccc2c(=O)n1-c1ccccc1 ZINC000039124449 293399381 /nfs/dbraw/zinc/39/93/81/293399381.db2.gz YFMWGAPFZVPYNJ-UHFFFAOYSA-N -1 1 252.273 2.400 10 0 CEAEMM CC(C)COCCNC(=O)c1cc(Cl)ccc1[O-] ZINC000055499826 519755086 /nfs/dbraw/zinc/75/50/86/519755086.db2.gz OZCLVPLTEMSXHS-UHFFFAOYSA-N -1 1 271.744 2.448 10 0 CEAEMM C[C@@H]1C[C@@H]1NC(=O)c1cc(Br)ccc1[O-] ZINC000170807571 533740410 /nfs/dbraw/zinc/74/04/10/533740410.db2.gz IGBOJKPYAHHBHT-MUWHJKNJSA-N -1 1 270.126 2.293 10 0 CEAEMM CCN(C(=O)c1ccc(O)c(Cl)c1)[C@H](C)CC(=O)[O-] ZINC000061178264 520089241 /nfs/dbraw/zinc/08/92/41/520089241.db2.gz GRZCEIXUKNTZNE-MRVPVSSYSA-N -1 1 285.727 2.371 10 0 CEAEMM CCNc1ccccc1S(=O)(=O)[N-]c1ccncc1 ZINC000050649725 520343745 /nfs/dbraw/zinc/34/37/45/520343745.db2.gz WSFYPFUTBDOGFN-UHFFFAOYSA-N -1 1 277.349 2.314 10 0 CEAEMM COCCN(Cc1ccc(C(=O)[O-])cc1F)C1CC1 ZINC000062754572 523744242 /nfs/dbraw/zinc/74/42/42/523744242.db2.gz RXVUCHVIPBFLQW-UHFFFAOYSA-N -1 1 267.300 2.135 10 0 CEAEMM CN1CCN(c2ccc(C(F)(F)F)cc2C(=O)[O-])CC1 ZINC000054532789 523926434 /nfs/dbraw/zinc/92/64/34/523926434.db2.gz MBXOTLSTCXNYSX-UHFFFAOYSA-N -1 1 288.269 2.155 10 0 CEAEMM Cc1cc(C)c(C(=O)[O-])c(N2CCC[C@@H]2CCCO)n1 ZINC000052763869 524242353 /nfs/dbraw/zinc/24/23/53/524242353.db2.gz VPFAKCIJJSTCIG-GFCCVEGCSA-N -1 1 278.352 2.138 10 0 CEAEMM O=c1cc(-c2ccc(NCc3cncnc3)cc2)[n-][nH]1 ZINC000054767530 526333452 /nfs/dbraw/zinc/33/34/52/526333452.db2.gz SZXYHAFVWJQBOO-UHFFFAOYSA-N -1 1 267.292 2.184 10 0 CEAEMM Nc1[nH]c(=S)[n-]c(=O)c1-c1ccccc1Cl ZINC000757178739 574511436 /nfs/dbraw/zinc/51/14/36/574511436.db2.gz JNGKPWZSAPXRST-UHFFFAOYSA-N -1 1 253.714 2.374 10 0 CEAEMM Cc1ccc2nc(N3CCC[C@H](C(=O)[O-])C3)[nH]c2c1 ZINC000049453164 622545622 /nfs/dbraw/zinc/54/56/22/622545622.db2.gz KLMCJTDOVWDHQE-JTQLQIEISA-N -1 1 259.309 2.172 10 0 CEAEMM CC(C)[C@H](O)CC(=O)Nc1cc(F)cc(F)c1[O-] ZINC000910982540 638211794 /nfs/dbraw/zinc/21/17/94/638211794.db2.gz LFOKZTBNLNYLSA-SNVBAGLBSA-N -1 1 259.252 2.016 10 0 CEAEMM Cc1ccc(C(=O)N2CCC[C@@H]2c2nn[n-]n2)cc1Cl ZINC000095324042 640249653 /nfs/dbraw/zinc/24/96/53/640249653.db2.gz NKKLJEUUNPMLSW-LLVKDONJSA-N -1 1 291.742 2.139 10 0 CEAEMM CCC[C@@H](N[C@@H](C)C(=O)N(CC)c1ccccc1)C(=O)[O-] ZINC000185029734 641929202 /nfs/dbraw/zinc/92/92/02/641929202.db2.gz ZNNIRVYSIZPVAG-GXTWGEPZSA-N -1 1 292.379 2.271 10 0 CEAEMM Cc1nnc(SCc2ccsc2C(=O)[O-])[nH]1 ZINC000082501440 178066111 /nfs/dbraw/zinc/06/61/11/178066111.db2.gz YKFPURJOAGZITK-UHFFFAOYSA-N -1 1 255.324 2.165 10 0 CEAEMM CC(C)[C@@H](C)C[N-]S(=O)(=O)c1cnc(Cl)s1 ZINC000082737869 178260789 /nfs/dbraw/zinc/26/07/89/178260789.db2.gz AUHMMQIHBHHWMU-ZETCQYMHSA-N -1 1 282.818 2.367 10 0 CEAEMM CC(C)N1CCN(c2ccc(C(=O)[O-])cc2F)CC1 ZINC000036190280 361836076 /nfs/dbraw/zinc/83/60/76/361836076.db2.gz UQXXDIALUALWLA-UHFFFAOYSA-N -1 1 266.316 2.054 10 0 CEAEMM CCC1(CCC2CCCCC2)C(=O)[N-]C(=O)NC1=O ZINC000018211592 343374151 /nfs/dbraw/zinc/37/41/51/343374151.db2.gz WWCWIYDXKQKYNR-UHFFFAOYSA-N -1 1 266.341 2.109 10 0 CEAEMM O=C1CN=C(c2cccc(-c3cscn3)c2)[N-]C1=O ZINC000148062407 344413183 /nfs/dbraw/zinc/41/31/83/344413183.db2.gz MONCLOFWGGTUNW-UHFFFAOYSA-N -1 1 271.301 2.266 10 0 CEAEMM O=C([O-])c1cnoc1C[N@H+]1CCC[C@H]2CCC[C@@H]21 ZINC000310631836 344731001 /nfs/dbraw/zinc/73/10/01/344731001.db2.gz NYFYDYGPHMUSHN-KOLCDFICSA-N -1 1 250.298 2.137 10 0 CEAEMM Cc1cc(C)c(C(=O)[O-])c(N2C[C@@H](C)O[C@H](C)C2)n1 ZINC000037978134 301172631 /nfs/dbraw/zinc/17/26/31/301172631.db2.gz YNLXCVUXBZKATL-GHMZBOCLSA-N -1 1 264.325 2.010 10 0 CEAEMM Cc1ccc(-c2nc([O-])c(Br)c(=O)[nH]2)s1 ZINC000085463490 179069953 /nfs/dbraw/zinc/06/99/53/179069953.db2.gz DCRHMUOZMPUXTE-UHFFFAOYSA-N -1 1 287.138 2.275 10 0 CEAEMM CC[C@@]1(C(=O)[O-])CCN(C/C(Cl)=C/Cl)C1 ZINC000086000757 179214615 /nfs/dbraw/zinc/21/46/15/179214615.db2.gz RROQPJWMKXLZDT-DAGBOUIGSA-N -1 1 252.141 2.492 10 0 CEAEMM CC[C@H]([N-]S(=O)(=O)c1cc(N)cc(F)c1F)C(C)C ZINC000086582709 179309307 /nfs/dbraw/zinc/30/93/07/179309307.db2.gz XQDPSZQFIYFFPR-JTQLQIEISA-N -1 1 292.351 2.260 10 0 CEAEMM COc1ccc([C@H](C)N2CC(CC(=O)[O-])C2)c(OC)c1 ZINC000086811731 179341839 /nfs/dbraw/zinc/34/18/39/179341839.db2.gz RDEXFEAAGDBUAQ-JTQLQIEISA-N -1 1 279.336 2.171 10 0 CEAEMM O=C([O-])/C=C/c1ccccc1CN1C[C@H]2CC[C@@H](C1)O2 ZINC000090906922 180061416 /nfs/dbraw/zinc/06/14/16/180061416.db2.gz FALAVJWFQCXHOT-CZXPBSPDSA-N -1 1 273.332 2.148 10 0 CEAEMM CN(CC1CC(O)C1)C(=O)c1cc2ccccc2cc1[O-] ZINC000091451225 180159165 /nfs/dbraw/zinc/15/91/65/180159165.db2.gz NOWJDYOHSWJNFG-UHFFFAOYSA-N -1 1 285.343 2.388 10 0 CEAEMM CCc1c(N)nc(-c2ccc3ccccc3n2)[n-]c1=O ZINC000110480288 186299451 /nfs/dbraw/zinc/29/94/51/186299451.db2.gz ZTJYEROLCYTFRP-UHFFFAOYSA-N -1 1 266.304 2.130 10 0 CEAEMM C[C@H]1CCCN(Cc2csc(C(=O)[O-])n2)CC1 ZINC000110805842 186326880 /nfs/dbraw/zinc/32/68/80/186326880.db2.gz PJRQDPBSMYHMCN-VIFPVBQESA-N -1 1 254.355 2.463 10 0 CEAEMM Cc1noc(C)c1CN1CC[C@@](C(=O)[O-])(C(F)(F)F)C1 ZINC000111242503 186375276 /nfs/dbraw/zinc/37/52/76/186375276.db2.gz ANVAFEUJVDIFCJ-LLVKDONJSA-N -1 1 292.257 2.130 10 0 CEAEMM C[C@@H](NC(=O)c1cncc([O-])c1)c1cccc(F)c1 ZINC000111739446 186452167 /nfs/dbraw/zinc/45/21/67/186452167.db2.gz WDTQWLJVTJOTIZ-SECBINFHSA-N -1 1 260.268 2.417 10 0 CEAEMM [O-]c1cc(OC(F)F)cc(CO)c1Br ZINC000575682560 366327670 /nfs/dbraw/zinc/32/76/70/366327670.db2.gz XRJAVJURLVGZTJ-UHFFFAOYSA-N -1 1 269.041 2.248 10 0 CEAEMM NC(=O)c1cc(C(F)(F)F)c(Br)cc1[O-] ZINC000575690156 366330347 /nfs/dbraw/zinc/33/03/47/366330347.db2.gz ZNTASWRUGTZQTJ-UHFFFAOYSA-N -1 1 284.031 2.272 10 0 CEAEMM O=C([N-]c1nnc(Br)s1)c1ccco1 ZINC000003617702 295980568 /nfs/dbraw/zinc/98/05/68/295980568.db2.gz PYFCNGQOBMXZRJ-UHFFFAOYSA-N -1 1 274.099 2.146 10 0 CEAEMM Cc1c(=O)c2c(oc1-c1nn[n-]n1)-c1ccccc1SC2 ZINC000100783197 364550798 /nfs/dbraw/zinc/55/07/98/364550798.db2.gz HDGHCZRCMFIQFA-UHFFFAOYSA-N -1 1 298.327 2.401 10 0 CEAEMM COC(=O)Cc1cc(F)cc(Br)c1[O-] ZINC000260737478 371636638 /nfs/dbraw/zinc/63/66/38/371636638.db2.gz FKQBLCVHQNKZRQ-UHFFFAOYSA-N -1 1 263.062 2.009 10 0 CEAEMM C[C@H]([N-]C(=O)C(F)(F)Br)C1CCC1 ZINC000306163413 394513921 /nfs/dbraw/zinc/51/39/21/394513921.db2.gz HRXJGHVLTSKKTE-YFKPBYRVSA-N -1 1 256.090 2.279 10 0 CEAEMM Nc1c(=O)cc([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000006582552 170215800 /nfs/dbraw/zinc/21/58/00/170215800.db2.gz OHQMPZAEJQQKLF-UHFFFAOYSA-N -1 1 269.256 2.453 10 0 CEAEMM Nc1cc(F)ccc1[N-]S(=O)(=O)c1cccc(F)c1 ZINC000021961244 171342728 /nfs/dbraw/zinc/34/27/28/171342728.db2.gz FJWYLKZTNCTNKO-UHFFFAOYSA-N -1 1 284.287 2.348 10 0 CEAEMM Cc1ccc(F)cc1[N-]S(=O)(=O)c1ccccc1NN ZINC000035354585 172145708 /nfs/dbraw/zinc/14/57/08/172145708.db2.gz DHPBJMJNYAMBKJ-UHFFFAOYSA-N -1 1 295.339 2.221 10 0 CEAEMM Cc1ccc([N-]S(=O)(=O)c2ccccc2NN)cc1F ZINC000035354596 172145736 /nfs/dbraw/zinc/14/57/36/172145736.db2.gz UGURNLRAGXWDOD-UHFFFAOYSA-N -1 1 295.339 2.221 10 0 CEAEMM Cn1ccnc1[C@@H](NCCCC(=O)[O-])c1cccs1 ZINC000037417734 173195761 /nfs/dbraw/zinc/19/57/61/173195761.db2.gz ZUVLRAOILLNKKB-LBPRGKRZSA-N -1 1 279.365 2.025 10 0 CEAEMM CCCCC1CCC(C(=O)N[C@H](C)c2nn[n-]n2)CC1 ZINC000044885589 175270591 /nfs/dbraw/zinc/27/05/91/175270591.db2.gz IICOLLZKPGINHL-VOMCLLRMSA-N -1 1 279.388 2.374 10 0 CEAEMM CCOc1ccccc1[C@@H](C)N[C@@H](C)c1nnn[n-]1 ZINC000044888185 175271102 /nfs/dbraw/zinc/27/11/02/175271102.db2.gz YRYALCIKJCPYCF-ZJUUUORDSA-N -1 1 261.329 2.010 10 0 CEAEMM C[C@@H](N[C@H](C)c1ccccc1Cl)c1nn[n-]n1 ZINC000044887568 175271521 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/nfs/dbraw/zinc/12/53/24/180125324.db2.gz KVBHWJSBBUMDHQ-GFCCVEGCSA-N -1 1 288.347 2.152 10 0 CEAEMM O=C([O-])C[C@@H]1CN([C@@H]2CCSc3ccccc32)CCO1 ZINC000091298835 180125418 /nfs/dbraw/zinc/12/54/18/180125418.db2.gz PBQKVIWFOXUFQK-DGCLKSJQSA-N -1 1 293.388 2.399 10 0 CEAEMM Cc1noc(C)c1CNc1nc2c(cc1C(=O)[O-])CCC2 ZINC000092343645 180366468 /nfs/dbraw/zinc/36/64/68/180366468.db2.gz BOYBPNAAZPLVEI-UHFFFAOYSA-N -1 1 287.319 2.485 10 0 CEAEMM CCc1c([O-])nc(-c2ccc3ncccc3c2)[nH]c1=O ZINC000110619710 186304822 /nfs/dbraw/zinc/30/48/22/186304822.db2.gz WSIHQLCGDBUTQP-UHFFFAOYSA-N -1 1 267.288 2.253 10 0 CEAEMM CN(C[C@H]1C[C@H]2CC[C@@H]1C2)C(=O)c1ncccc1[O-] ZINC000111092808 186352290 /nfs/dbraw/zinc/35/22/90/186352290.db2.gz WVECKZMGOCMEKT-QJPTWQEYSA-N -1 1 260.337 2.295 10 0 CEAEMM COC(=O)Cc1c([O-])cc(F)cc1C(F)(F)F ZINC000575714253 366340909 /nfs/dbraw/zinc/34/09/09/366340909.db2.gz MXMFFBQYMVWCPK-UHFFFAOYSA-N -1 1 252.163 2.266 10 0 CEAEMM CC(C)OC(=O)Nc1ccc2nc(C(=O)[O-])[nH]c2c1 ZINC000089195042 363947974 /nfs/dbraw/zinc/94/79/74/363947974.db2.gz KQMRGQGLGGNYGU-UHFFFAOYSA-N -1 1 263.253 2.218 10 0 CEAEMM CCc1c([O-])nc(-c2cccc3c2OC(C)(C)C3)[nH]c1=O ZINC000080507161 177659694 /nfs/dbraw/zinc/65/96/94/177659694.db2.gz FHXLUZAEIXBXGC-UHFFFAOYSA-N -1 1 286.331 2.418 10 0 CEAEMM COC1CCN(c2nc(C)cc(C)c2C(=O)[O-])CC1 ZINC000037979497 292170308 /nfs/dbraw/zinc/17/03/08/292170308.db2.gz QVESYJQNPDRYTK-UHFFFAOYSA-N -1 1 264.325 2.012 10 0 CEAEMM C[C@H](C(=O)[O-])N(Cc1c(F)cccc1F)C1CC1 ZINC000263308574 154056233 /nfs/dbraw/zinc/05/62/33/154056233.db2.gz FWICMVSWPCKHSS-MRVPVSSYSA-N -1 1 255.264 2.402 10 0 CEAEMM COCc1cc(=O)[n-]c(Nc2nc3ccc(C)cc3o2)n1 ZINC000008974657 170359893 /nfs/dbraw/zinc/35/98/93/170359893.db2.gz AYNYOFBZPWQVCY-UHFFFAOYSA-N -1 1 286.291 2.110 10 0 CEAEMM CCCCS(=O)(=O)[N-]c1cccc(Br)n1 ZINC000035678922 172349480 /nfs/dbraw/zinc/34/94/80/172349480.db2.gz WHGGNYRRIRYOQS-UHFFFAOYSA-N -1 1 293.186 2.386 10 0 CEAEMM CC(C)CN1CCO[C@H](COc2ccc(C(=O)[O-])cc2)C1 ZINC000037207797 173029435 /nfs/dbraw/zinc/02/94/35/173029435.db2.gz IJDZEFLVGDYCQU-HNNXBMFYSA-N -1 1 293.363 2.120 10 0 CEAEMM Nc1ccc(Cl)c(CSc2nccc(=O)[n-]2)c1 ZINC000037403615 173179998 /nfs/dbraw/zinc/17/99/98/173179998.db2.gz IWYDSJTYYMHNSN-UHFFFAOYSA-N -1 1 267.741 2.298 10 0 CEAEMM Cc1ccc(NC(=O)[C@@H](N)c2ccccc2)c(C(=O)[O-])c1 ZINC000040480128 174284097 /nfs/dbraw/zinc/28/40/97/174284097.db2.gz QUQJLHNCHRWOGH-AWEZNQCLSA-N -1 1 284.315 2.332 10 0 CEAEMM Cc1ccc(N)cc1S(=O)(=O)[N-]c1cccc(O)c1 ZINC000040495237 174294214 /nfs/dbraw/zinc/29/42/14/174294214.db2.gz MCCQVFSRHVCVQH-UHFFFAOYSA-N -1 1 278.333 2.084 10 0 CEAEMM CCN(Cc1ccncc1)c1n[n-]c(=S)n1CC ZINC000042516609 174767798 /nfs/dbraw/zinc/76/77/98/174767798.db2.gz MJRRTFGVMWJTAJ-UHFFFAOYSA-N -1 1 263.370 2.382 10 0 CEAEMM C[C@H](NCc1ccc(Cl)c(Cl)c1)c1nnn[n-]1 ZINC000044888047 175271739 /nfs/dbraw/zinc/27/17/39/175271739.db2.gz SGBFXUHRLGOOAH-LURJTMIESA-N -1 1 272.139 2.357 10 0 CEAEMM C[C@H](NCc1ccc(Cl)c(Cl)c1)c1nn[n-]n1 ZINC000044888047 175271741 /nfs/dbraw/zinc/27/17/41/175271741.db2.gz SGBFXUHRLGOOAH-LURJTMIESA-N -1 1 272.139 2.357 10 0 CEAEMM CCOc1ccccc1[C@H](C)N[C@H](C)c1nnn[n-]1 ZINC000044888191 175271861 /nfs/dbraw/zinc/27/18/61/175271861.db2.gz YRYALCIKJCPYCF-VHSXEESVSA-N -1 1 261.329 2.010 10 0 CEAEMM C[C@@H](N[C@@H](C)c1nnn[n-]1)c1ccc(Cl)cc1 ZINC000044922739 175277203 /nfs/dbraw/zinc/27/72/03/175277203.db2.gz ONSBVOGMQHLDDQ-SFYZADRCSA-N -1 1 251.721 2.265 10 0 CEAEMM C[C@@H](NCc1nnn[n-]1)c1cccc(C(F)(F)F)c1 ZINC000044927885 175277734 /nfs/dbraw/zinc/27/77/34/175277734.db2.gz LEVMGQMSDBLKAA-SSDOTTSWSA-N -1 1 271.246 2.069 10 0 CEAEMM C[C@@H](NCc1nn[n-]n1)c1cccc(C(F)(F)F)c1 ZINC000044927885 175277735 /nfs/dbraw/zinc/27/77/35/175277735.db2.gz LEVMGQMSDBLKAA-SSDOTTSWSA-N -1 1 271.246 2.069 10 0 CEAEMM CC[C@H](NCc1nnn[n-]1)c1cccc(Cl)c1 ZINC000044927862 175277747 /nfs/dbraw/zinc/27/77/47/175277747.db2.gz JWXQBEHJBRIIAM-JTQLQIEISA-N -1 1 251.721 2.094 10 0 CEAEMM C[C@H](NCc1nn[n-]n1)c1ccc(Cl)cc1Cl ZINC000044927893 175277909 /nfs/dbraw/zinc/27/79/09/175277909.db2.gz XRPNKTQVIXQZJP-LURJTMIESA-N -1 1 272.139 2.357 10 0 CEAEMM C[C@@H](NCc1nnn[n-]1)c1ccc(C(C)(C)C)cc1 ZINC000044927954 175278316 /nfs/dbraw/zinc/27/83/16/175278316.db2.gz IUGJZCWHEBZKMP-SNVBAGLBSA-N -1 1 259.357 2.348 10 0 CEAEMM O=S(=O)([N-]c1ccccc1)c1ccc2c(c1)NCC2 ZINC000071099910 176032880 /nfs/dbraw/zinc/03/28/80/176032880.db2.gz FAPQUZHRIMTYLC-UHFFFAOYSA-N -1 1 274.345 2.455 10 0 CEAEMM CC(C)CS(=O)(=O)[N-]c1cccc(Br)n1 ZINC000071238590 176094136 /nfs/dbraw/zinc/09/41/36/176094136.db2.gz FLTLYQRNFLQXHJ-UHFFFAOYSA-N -1 1 293.186 2.242 10 0 CEAEMM CC(C)(C)OC(=O)N1CCC[C@@H](c2[nH]ncc2C(=O)[O-])C1 ZINC000170619305 278390473 /nfs/dbraw/zinc/39/04/73/278390473.db2.gz VGSGJTQWUGFETH-SECBINFHSA-N -1 1 295.339 2.222 10 0 CEAEMM CC(C)CN1CCN(c2c(F)cc(C(=O)[O-])cc2F)CC1 ZINC000062721633 519728449 /nfs/dbraw/zinc/72/84/49/519728449.db2.gz JIIWCKOXQHDQSN-UHFFFAOYSA-N -1 1 298.333 2.441 10 0 CEAEMM CCCNc1ccc(S(=O)(=O)[N-]c2ccncc2)cn1 ZINC000050649721 520169124 /nfs/dbraw/zinc/16/91/24/520169124.db2.gz YAWRKGWUHIJGHQ-UHFFFAOYSA-N -1 1 292.364 2.099 10 0 CEAEMM CCN(CC(=O)Nc1ccccc1Cl)[C@H](C)CC(=O)[O-] ZINC000061183168 520367507 /nfs/dbraw/zinc/36/75/07/520367507.db2.gz RSMVIKJCOAXUBN-SNVBAGLBSA-N -1 1 298.770 2.464 10 0 CEAEMM CNc1cc(S(=O)(=O)[N-]c2cccc(F)c2C)ccn1 ZINC000050670139 522575215 /nfs/dbraw/zinc/57/52/15/522575215.db2.gz GYEXZXIHWVBHBT-UHFFFAOYSA-N -1 1 295.339 2.372 10 0 CEAEMM CNc1ncccc1CSc1nc(C)cc(=O)[n-]1 ZINC000052756134 522712377 /nfs/dbraw/zinc/71/23/77/522712377.db2.gz MYTBEXMGXVKHNS-UHFFFAOYSA-N -1 1 262.338 2.220 10 0 CEAEMM COCCCCNc1nc2c(cc1C(=O)[O-])CCC2 ZINC000054530389 523179782 /nfs/dbraw/zinc/17/97/82/523179782.db2.gz FVANYOLKGDAEEP-UHFFFAOYSA-N -1 1 264.325 2.107 10 0 CEAEMM CCn1ccnc1N[C@@](C)(C(=O)[O-])c1ccccc1 ZINC000052879847 523549577 /nfs/dbraw/zinc/54/95/77/523549577.db2.gz WKVZDULTTGSBLI-CQSZACIVSA-N -1 1 259.309 2.315 10 0 CEAEMM CCc1c([O-])nc(-c2cccc3cccnc32)[nH]c1=O ZINC000069500738 523727520 /nfs/dbraw/zinc/72/75/20/523727520.db2.gz KDDBLNBYOICTPY-UHFFFAOYSA-N -1 1 267.288 2.253 10 0 CEAEMM O=C([O-])c1cc2c(nc1NCc1ccncc1)CCC2 ZINC000054527611 526356225 /nfs/dbraw/zinc/35/62/25/526356225.db2.gz OZZRLNYJXKELLT-UHFFFAOYSA-N -1 1 269.304 2.276 10 0 CEAEMM O=C([O-])/C=C/CN1CCN(c2ccc(Cl)cc2)CC1 ZINC000051859461 527544606 /nfs/dbraw/zinc/54/46/06/527544606.db2.gz AEPMUKICYDHOFW-OWOJBTEDSA-N -1 1 280.755 2.103 10 0 CEAEMM CCCc1occc1C(=O)N[C@@H](C)c1cc(=O)[nH][n-]1 ZINC000898874383 632631207 /nfs/dbraw/zinc/63/12/07/632631207.db2.gz AGFCLMFVRCPQOO-QMMMGPOBSA-N -1 1 263.297 2.152 10 0 CEAEMM O=S(=O)([N-]c1cccnc1)c1ccc2c(c1)CCCN2 ZINC000034955591 361798377 /nfs/dbraw/zinc/79/83/77/361798377.db2.gz WDDFXWSSMIFLRS-UHFFFAOYSA-N -1 1 289.360 2.241 10 0 CEAEMM CC1CCC(Nc2nc([C@@H](N)C(=O)[O-])cs2)CC1 ZINC000097030738 185154475 /nfs/dbraw/zinc/15/44/75/185154475.db2.gz JGJPDMBEGCNWHF-SFVIPPHHSA-N -1 1 269.370 2.218 10 0 CEAEMM CCOC(=O)c1cn(C2CC2)c2c([O-])c(F)ccc2c1=O ZINC000113152541 344276363 /nfs/dbraw/zinc/27/63/63/344276363.db2.gz UJRMPJLZZKTXGT-UHFFFAOYSA-N -1 1 291.278 2.358 10 0 CEAEMM O=c1ccnc(-c2sccc2Br)[n-]1 ZINC000228010779 344558160 /nfs/dbraw/zinc/55/81/60/344558160.db2.gz MYSQBRQPGGTBEQ-UHFFFAOYSA-N -1 1 257.112 2.261 10 0 CEAEMM [O-]N=Cc1c(F)cccc1I ZINC000257354095 344647753 /nfs/dbraw/zinc/64/77/53/344647753.db2.gz VRJTWDCPMCLSCY-UHFFFAOYSA-N -1 1 265.025 2.238 10 0 CEAEMM C[C@@H]1CC[C@H]([N-]C(=O)C(F)(F)Br)C1 ZINC000306276476 344712945 /nfs/dbraw/zinc/71/29/45/344712945.db2.gz GZHGGLNTMZSWTA-RITPCOANSA-N -1 1 256.090 2.279 10 0 CEAEMM Cc1cc(C)n(CC(=O)Nc2ccc(Cl)c([O-])c2)n1 ZINC000085204243 178971340 /nfs/dbraw/zinc/97/13/40/178971340.db2.gz RRGXODIEURSKQX-UHFFFAOYSA-N -1 1 279.727 2.498 10 0 CEAEMM Cc1cnc(Cl)nc1Sc1nccc(=O)[n-]1 ZINC000085788571 179172025 /nfs/dbraw/zinc/17/20/25/179172025.db2.gz VQACZTGCWKCSFP-UHFFFAOYSA-N -1 1 254.702 2.085 10 0 CEAEMM CCC(=O)[C@@H](C)NC(=O)c1cc(Cl)ccc1[O-] ZINC000086514704 179305211 /nfs/dbraw/zinc/30/52/11/179305211.db2.gz CCMYVNDTDZDXSP-SSDOTTSWSA-N -1 1 255.701 2.143 10 0 CEAEMM CC(=O)[C@@H](C)NC(=O)c1ccc2ccccc2c1[O-] ZINC000086514979 179305302 /nfs/dbraw/zinc/30/53/02/179305302.db2.gz SHUZIRQDHVEGQN-SECBINFHSA-N -1 1 257.289 2.253 10 0 CEAEMM CC(C)[C@H](C)C[N-]S(=O)(=O)c1cc(N)cc(F)c1F ZINC000086583323 179309426 /nfs/dbraw/zinc/30/94/26/179309426.db2.gz XECHAIAUYWXPTK-MRVPVSSYSA-N -1 1 292.351 2.117 10 0 CEAEMM COC[C@H](NC(=O)c1cc(Cl)ccc1[O-])C(C)C ZINC000086702462 179321595 /nfs/dbraw/zinc/32/15/95/179321595.db2.gz LZWFNYRQXHUFTD-NSHDSACASA-N -1 1 271.744 2.446 10 0 CEAEMM COCCN(CC(=O)[O-])[C@H]1CCSc2ccccc21 ZINC000086803922 179338148 /nfs/dbraw/zinc/33/81/48/179338148.db2.gz GIUVQXZQYQYAFZ-LBPRGKRZSA-N -1 1 281.377 2.257 10 0 CEAEMM CCCc1ccc([C@H](C)N2CCO[C@H](C(=O)[O-])C2)cc1 ZINC000086804727 179338698 /nfs/dbraw/zinc/33/86/98/179338698.db2.gz CLQSXLCDUAEUST-WFASDCNBSA-N -1 1 277.364 2.486 10 0 CEAEMM COC[C@H](C)[N@@H+](C)Cc1ccc(/C=C\C(=O)[O-])cc1 ZINC000105220733 186046845 /nfs/dbraw/zinc/04/68/45/186046845.db2.gz DKYLPMVSUVPRCH-LAUAKBEESA-N -1 1 263.337 2.251 10 0 CEAEMM CCN1CCO[C@@H](Cn2ccc3cc(C(=O)[O-])ccc32)C1 ZINC000092059260 180315071 /nfs/dbraw/zinc/31/50/71/180315071.db2.gz SRMZNDFVMRCHJR-CQSZACIVSA-N -1 1 288.347 2.060 10 0 CEAEMM C[C@@H](Cc1ccc(F)cc1)NC(=O)c1cncc([O-])c1 ZINC000109041421 186241192 /nfs/dbraw/zinc/24/11/92/186241192.db2.gz BYIMPAPFVHPDKI-JTQLQIEISA-N -1 1 274.295 2.287 10 0 CEAEMM CCOC(=O)c1n[n-]c(-c2cccc(Br)c2)n1 ZINC000109605582 186267689 /nfs/dbraw/zinc/26/76/89/186267689.db2.gz JHTTVLCBMUKLJE-UHFFFAOYSA-N -1 1 296.124 2.411 10 0 CEAEMM COc1ccc2ccccc2c1-c1nc([O-])cc(=O)[nH]1 ZINC000110618885 186304970 /nfs/dbraw/zinc/30/49/70/186304970.db2.gz ZJEDIGFKMAWEEN-UHFFFAOYSA-N -1 1 268.272 2.304 10 0 CEAEMM NC(=O)c1c(Br)cc([O-])cc1C(F)F ZINC000575687820 366330407 /nfs/dbraw/zinc/33/04/07/366330407.db2.gz XFBPXHUUXWQLLY-UHFFFAOYSA-N -1 1 266.041 2.191 10 0 CEAEMM 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