smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCC3)cc1F ZINC000307968174 231095567 /nfs/dbraw/zinc/09/55/67/231095567.db2.gz UNBSYJMMWFYNHY-UHFFFAOYSA-N -1 1 316.357 2.987 20 30 DFEDMM N#Cc1ccc(S(=O)(=O)[N-]c2cccc(-c3cn[nH]c3)c2)cc1 ZINC000090166603 185284373 /nfs/dbraw/zinc/28/43/73/185284373.db2.gz MEUNHYGXCLVBGR-UHFFFAOYSA-N -1 1 324.365 2.749 20 30 DFEDMM C=CCN(CC=C)C(=O)[C@H](C)Sc1nc(CC)c(C)c(=O)[n-]1 ZINC000581559818 398391868 /nfs/dbraw/zinc/39/18/68/398391868.db2.gz MKBAWUXODRRZFF-LBPRGKRZSA-N -1 1 321.446 2.734 20 30 DFEDMM CC(C)(CC[N-]S(=O)(=O)c1ccc(C#N)o1)c1ccccc1 ZINC000588112107 398483297 /nfs/dbraw/zinc/48/32/97/398483297.db2.gz VNFBVIHMMCBMAW-UHFFFAOYSA-N -1 1 318.398 2.797 20 30 DFEDMM COc1ccc(CCCNC(=O)c2cc([O-])cc(C#N)c2)cc1 ZINC000589169801 398532188 /nfs/dbraw/zinc/53/21/88/398532188.db2.gz HSBKJGXXIUGYJN-UHFFFAOYSA-N -1 1 310.353 2.635 20 30 DFEDMM N#Cc1cc([O-])cc(C(=O)NCCCCOCc2ccccc2)c1 ZINC000589175091 398532320 /nfs/dbraw/zinc/53/23/20/398532320.db2.gz KGLCQWKFVOJSCY-UHFFFAOYSA-N -1 1 324.380 2.991 20 30 DFEDMM Cc1ccc(-c2nc(NC(=O)c3cc([O-])cc(C#N)c3)n[nH]2)cc1 ZINC000589166312 398531603 /nfs/dbraw/zinc/53/16/03/398531603.db2.gz BCMSNEFAZFJYEB-UHFFFAOYSA-N -1 1 319.324 2.610 20 30 DFEDMM N#Cc1cc([O-])cc(C(=O)NCc2ccc(OC(F)F)cc2)c1 ZINC000589162893 398531760 /nfs/dbraw/zinc/53/17/60/398531760.db2.gz YRTLHHARUFUFSL-UHFFFAOYSA-N -1 1 318.279 2.795 20 30 DFEDMM N#Cc1cc([O-])cc(C(=O)N2CCc3cc(F)c(F)cc32)c1 ZINC000589169694 398532792 /nfs/dbraw/zinc/53/27/92/398532792.db2.gz BKINJIZFQFFYFV-UHFFFAOYSA-N -1 1 300.264 2.745 20 30 DFEDMM CCc1cnc(CN(C)C(=O)c2cc([O-])cc(C#N)c2)s1 ZINC000589188957 398534378 /nfs/dbraw/zinc/53/43/78/398534378.db2.gz VORPWOUBVCIBJM-UHFFFAOYSA-N -1 1 301.371 2.555 20 30 DFEDMM C[C@@H](Cc1ccc(O)cc1)N(C)C(=O)c1cc([O-])cc(C#N)c1 ZINC000589189467 398534663 /nfs/dbraw/zinc/53/46/63/398534663.db2.gz ZMGFKWGHNXLUHT-LBPRGKRZSA-N -1 1 310.353 2.673 20 30 DFEDMM CCOc1cccc([C@@H]2C[C@H]2NC(=O)c2cc([O-])cc(C#N)c2)c1 ZINC000589196522 398535576 /nfs/dbraw/zinc/53/55/76/398535576.db2.gz LUQQRMGZRFAVOU-ZWKOTPCHSA-N -1 1 322.364 2.948 20 30 DFEDMM CCO[C@H]1C[C@H](N(C)C(=O)c2cc([O-])cc(C#N)c2)C12CCC2 ZINC000589189682 398534831 /nfs/dbraw/zinc/53/48/31/398534831.db2.gz DZHLVTFCONXCOF-HOTGVXAUSA-N -1 1 314.385 2.684 20 30 DFEDMM Cc1cccc([C@H]2CCCN2C(=O)c2cc([O-])cc(C#N)c2)n1 ZINC000589189781 398534901 /nfs/dbraw/zinc/53/49/01/398534901.db2.gz LZDOJASXFQXCNZ-QGZVFWFLSA-N -1 1 307.353 2.945 20 30 DFEDMM N#Cc1cc([O-])cc(C(=O)N2CCC(c3ccccn3)CC2)c1 ZINC000589195377 398536119 /nfs/dbraw/zinc/53/61/19/398536119.db2.gz RWPOGVCAOLLOGB-UHFFFAOYSA-N -1 1 307.353 2.679 20 30 DFEDMM COC1CCC(CCNC(=O)c2cc([O-])cc(C#N)c2)CC1 ZINC000589204462 398536893 /nfs/dbraw/zinc/53/68/93/398536893.db2.gz XIOOPGHUKCOWFY-UHFFFAOYSA-N -1 1 302.374 2.589 20 30 DFEDMM CCC(CC)[C@H]1C[C@H](NC(=O)c2cc([O-])cc(C#N)c2)CCO1 ZINC000589198074 398537139 /nfs/dbraw/zinc/53/71/39/398537139.db2.gz WEEQCTITYUCPQB-NVXWUHKLSA-N -1 1 316.401 2.977 20 30 DFEDMM C[C@H]1COc2ccccc2CN1C(=O)c1cc([O-])cc(C#N)c1 ZINC000589199714 398537465 /nfs/dbraw/zinc/53/74/65/398537465.db2.gz LTOUBKXONRBADY-LBPRGKRZSA-N -1 1 308.337 2.687 20 30 DFEDMM N#Cc1cc([O-])cc(C(=O)N[C@@H]2CCO[C@H](c3ccccc3)C2)c1 ZINC000589206505 398538140 /nfs/dbraw/zinc/53/81/40/398538140.db2.gz OZHDGKLFLCPDSK-AEFFLSMTSA-N -1 1 322.364 2.914 20 30 DFEDMM N#Cc1cc([O-])cc(C(=O)N2CC(F)(c3ccccc3F)C2)c1 ZINC000590441537 398622735 /nfs/dbraw/zinc/62/27/35/398622735.db2.gz BNUOEKSHGFJNDT-UHFFFAOYSA-N -1 1 314.291 2.724 20 30 DFEDMM C[C@H]1CN(C(=O)c2cc([O-])cc(C#N)c2)Cc2ccccc2O1 ZINC000590458393 398623324 /nfs/dbraw/zinc/62/33/24/398623324.db2.gz HQBPDBGYDODYSE-LBPRGKRZSA-N -1 1 308.337 2.687 20 30 DFEDMM N#Cc1ccc(C(=O)N2CCC[C@H](c3ccccn3)C2)cc1[O-] ZINC000597693958 398681355 /nfs/dbraw/zinc/68/13/55/398681355.db2.gz HGZOOWYGWLWKME-HNNXBMFYSA-N -1 1 307.353 2.679 20 30 DFEDMM N#Cc1ccc(CNC(=O)c2ccc(Cl)cc2[O-])c(F)c1 ZINC000103912180 398685527 /nfs/dbraw/zinc/68/55/27/398685527.db2.gz PAWWXFQTOWOBRI-UHFFFAOYSA-N -1 1 304.708 2.986 20 30 DFEDMM CC(C)[C@@H]1N(C(=O)c2ccc(C#N)c([O-])c2)CC12CCOCC2 ZINC000591099826 398727610 /nfs/dbraw/zinc/72/76/10/398727610.db2.gz WEMFDAUVYQYEJS-INIZCTEOSA-N -1 1 314.385 2.541 20 30 DFEDMM Cc1csc(C(C#N)=C([O-])c2ccc([S@](C)=O)cc2)n1 ZINC000047357923 398745911 /nfs/dbraw/zinc/74/59/11/398745911.db2.gz WBUCSAUXLBPELX-FKIZINRSSA-N -1 1 304.396 2.679 20 30 DFEDMM Cc1csc(C(C#N)=C([O-])c2ccc([S@@](C)=O)cc2)n1 ZINC000047357929 398746236 /nfs/dbraw/zinc/74/62/36/398746236.db2.gz WBUCSAUXLBPELX-ODXCJYRJSA-N -1 1 304.396 2.679 20 30 DFEDMM Cc1ccc(CC2CN(C(=O)c3ccc(C#N)c([O-])c3)C2)cc1 ZINC000598233867 398776301 /nfs/dbraw/zinc/77/63/01/398776301.db2.gz BTAQRXWEZHAARR-UHFFFAOYSA-N -1 1 306.365 2.887 20 30 DFEDMM C[C@@H]1CN(C(=O)c2cc([O-])cc(C#N)c2)CC2(CCCCC2)O1 ZINC000594413950 398795644 /nfs/dbraw/zinc/79/56/44/398795644.db2.gz GCCFDDVQFKARBB-CYBMUJFWSA-N -1 1 314.385 2.828 20 30 DFEDMM CC(C)(C)[C@H]1OCCC[C@H]1CNC(=O)c1ccc(C#N)c([O-])c1 ZINC000188437441 200246187 /nfs/dbraw/zinc/24/61/87/200246187.db2.gz KYNRATUDQOXZFK-HOCLYGCPSA-N -1 1 316.401 2.835 20 30 DFEDMM C=C(Cl)CNC(=O)N1CCC(C(=O)c2ccc([O-])cc2)CC1 ZINC000077790228 398925178 /nfs/dbraw/zinc/92/51/78/398925178.db2.gz RHOWFIQSNPZWHC-UHFFFAOYSA-N -1 1 322.792 2.749 20 30 DFEDMM CC(C)(C)C(F)(F)C[N-]S(=O)(=O)c1ccsc1C#N ZINC000595383922 398929930 /nfs/dbraw/zinc/92/99/30/398929930.db2.gz QWECJYTUTGSSGI-UHFFFAOYSA-N -1 1 308.375 2.579 20 30 DFEDMM CCC(F)(F)C[N-]S(=O)(=O)c1cccc(Cl)c1C#N ZINC000599431387 398979595 /nfs/dbraw/zinc/97/95/95/398979595.db2.gz HAHOFHQIVPYDPA-UHFFFAOYSA-N -1 1 308.737 2.535 20 30 DFEDMM CC[C@H](C)[C@@H](NC(=O)c1cc([O-])cc(C#N)c1)C(F)(F)F ZINC000618253455 399053003 /nfs/dbraw/zinc/05/30/03/399053003.db2.gz SFBBPQYSSJBPPH-QPUJVOFHSA-N -1 1 300.280 2.971 20 30 DFEDMM N#Cc1cc([O-])cc(C(=O)NCc2cc(-c3ccccc3)no2)c1 ZINC000614296588 399199910 /nfs/dbraw/zinc/19/99/10/399199910.db2.gz KDFXYGFRMVXDAR-UHFFFAOYSA-N -1 1 319.320 2.849 20 30 DFEDMM N#Cc1cc([O-])cc(C(=O)NCCc2c(F)cccc2F)c1 ZINC000614296977 399199506 /nfs/dbraw/zinc/19/95/06/399199506.db2.gz DIGPFQUAANHVNW-UHFFFAOYSA-N -1 1 302.280 2.515 20 30 DFEDMM CCCN(C[C@H]1CCCCO1)C(=O)c1cc([O-])cc(C#N)c1 ZINC000614298092 399200762 /nfs/dbraw/zinc/20/07/62/399200762.db2.gz BZLIRSDKJQNLLJ-MRXNPFEDSA-N -1 1 302.374 2.685 20 30 DFEDMM COc1cc(OC)c(NC(=O)c2cc([O-])cc(C#N)c2)cc1F ZINC000614300464 399200607 /nfs/dbraw/zinc/20/06/07/399200607.db2.gz ICTCAJQDUUMSLL-UHFFFAOYSA-N -1 1 316.288 2.672 20 30 DFEDMM COc1cc(/C=C2/Oc3cc([O-])ccc3C2=O)cc(OC)c1O ZINC000209437699 399203195 /nfs/dbraw/zinc/20/31/95/399203195.db2.gz XDYVIPZKBKOMLL-VIZOYTHASA-N -1 1 314.293 2.731 20 30 DFEDMM CCCO[C@H]1CCCN(C(=O)c2cc([O-])cc(C#N)c2)CC1 ZINC000614367039 399218673 /nfs/dbraw/zinc/21/86/73/399218673.db2.gz HCTYIVMESVSNQO-INIZCTEOSA-N -1 1 302.374 2.685 20 30 DFEDMM COc1ccc([C@H]2CCN(C(=O)c3cc([O-])cc(C#N)c3)C2)cc1 ZINC000614714827 399261779 /nfs/dbraw/zinc/26/17/79/399261779.db2.gz PGNZTVIYTXCUNR-HNNXBMFYSA-N -1 1 322.364 2.902 20 30 DFEDMM C=CCN(C(=O)CCc1c(C)nc(SC)[n-]c1=O)C(C)(C)C ZINC000622943156 399300835 /nfs/dbraw/zinc/30/08/35/399300835.db2.gz QCONFOJIZAMLID-UHFFFAOYSA-N -1 1 323.462 2.958 20 30 DFEDMM Cc1cccc(CC2CN(C(=O)c3ccc(C#N)c([O-])c3)C2)c1 ZINC000615427417 399337026 /nfs/dbraw/zinc/33/70/26/399337026.db2.gz NNIZMGZSUCYJQW-UHFFFAOYSA-N -1 1 306.365 2.887 20 30 DFEDMM N#Cc1ccc(C(=O)NC[C@H]2CCc3ccccc3C2)cc1[O-] ZINC000615479622 399342884 /nfs/dbraw/zinc/34/28/84/399342884.db2.gz LQXUIBDKWDVWBX-ZDUSSCGKSA-N -1 1 306.365 2.799 20 30 DFEDMM CC(C)([N-]S(=O)(=O)c1ccc(Cl)cc1C#N)C(F)F ZINC000619502964 399354556 /nfs/dbraw/zinc/35/45/56/399354556.db2.gz IXDJRQMAUKOQKC-UHFFFAOYSA-N -1 1 308.737 2.534 20 30 DFEDMM CCOc1ccc([C@@H]2C[C@H]2NC(=O)c2cc([O-])cc(C#N)c2)cc1 ZINC000619555094 399361487 /nfs/dbraw/zinc/36/14/87/399361487.db2.gz ZPGZUZDYTOVBNM-ZWKOTPCHSA-N -1 1 322.364 2.948 20 30 DFEDMM C[C@H]1Cc2cc(S(=O)(=O)[N-]c3ccc(C#N)cc3)ccc2O1 ZINC000106006546 194178099 /nfs/dbraw/zinc/17/80/99/194178099.db2.gz ZPHAYXYTEWBSJN-NSHDSACASA-N -1 1 314.366 2.682 20 30 DFEDMM N#Cc1cc([O-])cc(C(=O)N2CC[C@@](F)(c3ccccc3)C2)c1 ZINC000619779440 399390716 /nfs/dbraw/zinc/39/07/16/399390716.db2.gz HDJATPNKKDKWKD-SFHVURJKSA-N -1 1 310.328 2.975 20 30 DFEDMM N#Cc1cc([O-])cc(C(=O)NCC(F)(F)c2ccccc2)c1 ZINC000616171480 399429466 /nfs/dbraw/zinc/42/94/66/399429466.db2.gz AJGILLHOIFCMET-UHFFFAOYSA-N -1 1 302.280 2.786 20 30 DFEDMM N#Cc1ccc([N-]S(=O)(=O)c2cccc3ncccc32)cc1 ZINC000120005192 195079256 /nfs/dbraw/zinc/07/92/56/195079256.db2.gz JQMPFMBUGWXLSD-UHFFFAOYSA-N -1 1 309.350 2.907 20 30 DFEDMM C=CC[C@H]1CCCN(C(=O)c2c(C)[n-]c(=O)nc2SC)C1 ZINC000617782614 399798570 /nfs/dbraw/zinc/79/85/70/399798570.db2.gz IZRABCFUIGETRG-NSHDSACASA-N -1 1 307.419 2.641 20 30 DFEDMM N#Cc1cccc(S(=O)(=O)[N-]c2cccc(-n3ccnc3)c2)c1 ZINC000116602116 145200338 /nfs/dbraw/zinc/20/03/38/145200338.db2.gz MFRHMUACVXASOQ-UHFFFAOYSA-N -1 1 324.365 2.545 20 30 DFEDMM Cc1cc(S(=O)(=O)[N-]c2cccc3c2CCO3)ccc1C#N ZINC000358493526 148378615 /nfs/dbraw/zinc/37/86/15/148378615.db2.gz FJIXSKIYZHNDJR-UHFFFAOYSA-N -1 1 314.366 2.602 20 30 DFEDMM C=C[C@H](C)NC(=O)N1CCC(C(=O)c2ccc([O-])cc2)CC1 ZINC000674934431 544278355 /nfs/dbraw/zinc/27/83/55/544278355.db2.gz ZXNSFPUYFDJJTB-LBPRGKRZSA-N -1 1 302.374 2.571 20 30 DFEDMM N#Cc1cccnc1-n1cc([N-]c2nc(C3CC3)ns2)cn1 ZINC000302160994 230134875 /nfs/dbraw/zinc/13/48/75/230134875.db2.gz PMSAWJFVGAGSSG-UHFFFAOYSA-N -1 1 309.358 2.611 20 30 DFEDMM Cc1ccc(F)cc1[N-]S(=O)(=O)c1ccc(C#N)c(F)c1 ZINC000427130391 270000946 /nfs/dbraw/zinc/00/09/46/270000946.db2.gz HXWXPVQKYLVGQF-UHFFFAOYSA-N -1 1 308.309 2.946 20 30 DFEDMM CCOCc1ccc(CNC(=O)c2ccc(C#N)c([O-])c2)cc1 ZINC000188280541 266285061 /nfs/dbraw/zinc/28/50/61/266285061.db2.gz MQEDPXZSWFVPBF-UHFFFAOYSA-N -1 1 310.353 2.730 20 30 DFEDMM COC(=O)C1(NC(=O)c2ccc(C#N)c([O-])c2)CCC(C)CC1 ZINC000331286765 266626047 /nfs/dbraw/zinc/62/60/47/266626047.db2.gz UHUHQBSUXNKIHH-UHFFFAOYSA-N -1 1 316.357 2.690 20 30 DFEDMM C[C@@H]1CN(C(=O)c2ccc(C#N)c([O-])c2)Cc2ccccc2O1 ZINC000346675729 267041249 /nfs/dbraw/zinc/04/12/49/267041249.db2.gz PYHLLVBUUOYCEQ-GFCCVEGCSA-N -1 1 308.337 2.687 20 30 DFEDMM CCN(C(=O)c1ccc(C#N)c([O-])c1)[C@H]1CCOC(C)(C)C1 ZINC000426772791 267049214 /nfs/dbraw/zinc/04/92/14/267049214.db2.gz LRGHDHNCRKWFLU-AWEZNQCLSA-N -1 1 302.374 2.684 20 30 DFEDMM C[C@H](Oc1ccccc1C#N)C(=O)Nc1ccc(F)cc1[O-] ZINC000340331426 267205733 /nfs/dbraw/zinc/20/57/33/267205733.db2.gz PAVFVUVIVYIGND-JTQLQIEISA-N -1 1 300.289 2.809 20 30 DFEDMM Cc1cc(S(=O)(=O)[N-]c2ccccc2CC#N)ccc1C#N ZINC000337862195 267360260 /nfs/dbraw/zinc/36/02/60/267360260.db2.gz MYEXTYNXJNTVBH-UHFFFAOYSA-N -1 1 311.366 2.734 20 30 DFEDMM COc1ccccc1C[C@H](C)N(C)C(=O)c1ccc(C#N)c([O-])c1 ZINC000442642975 267660152 /nfs/dbraw/zinc/66/01/52/267660152.db2.gz BXJTWCGRVKDDRY-ZDUSSCGKSA-N -1 1 324.380 2.976 20 30 DFEDMM COc1cccc2c1CCN(C(=O)c1ccc(C#N)c([O-])c1)CC2 ZINC000192599377 268041465 /nfs/dbraw/zinc/04/14/65/268041465.db2.gz ITMGVIISZSIUND-UHFFFAOYSA-N -1 1 322.364 2.513 20 30 DFEDMM N#Cc1ccc(C(=O)N[C@H](C#N)c2ccc(Cl)cc2)cc1[O-] ZINC000442653903 268203462 /nfs/dbraw/zinc/20/34/62/268203462.db2.gz SHJNJOCMJRMGDZ-CQSZACIVSA-N -1 1 311.728 2.912 20 30 DFEDMM N#Cc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2[O-])nc1 ZINC000526945300 268206461 /nfs/dbraw/zinc/20/64/61/268206461.db2.gz CBAORXZPLRFUBD-UHFFFAOYSA-N -1 1 323.230 2.810 20 30 DFEDMM N#Cc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2[O-])cn1 ZINC000442801655 268206520 /nfs/dbraw/zinc/20/65/20/268206520.db2.gz NODVGSLEMTWUAL-UHFFFAOYSA-N -1 1 323.230 2.810 20 30 DFEDMM N#Cc1ccc(S(=O)(=O)[N-][C@H]2C[C@H]2c2ccc(Cl)cc2)o1 ZINC000344810783 268206988 /nfs/dbraw/zinc/20/69/88/268206988.db2.gz AMYWALLKFQNXCK-STQMWFEESA-N -1 1 322.773 2.639 20 30 DFEDMM N#Cc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2F)cn1 ZINC000164972284 268208401 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337049932 /nfs/dbraw/zinc/04/99/32/337049932.db2.gz ZHHDUAGFKZEMAI-RDJZCZTQSA-N -1 1 318.348 2.599 20 30 DFEDMM N#C[C@H]1N(C(=O)c2ccc([O-])cc2F)CCC[C@]12CCCCO2 ZINC000377280266 337049935 /nfs/dbraw/zinc/04/99/35/337049935.db2.gz ZHHDUAGFKZEMAI-NVXWUHKLSA-N -1 1 318.348 2.599 20 30 DFEDMM CCOC(=O)c1ccc(/C=C2\Oc3cc([O-])ccc3C2=O)o1 ZINC000176856176 337153452 /nfs/dbraw/zinc/15/34/52/337153452.db2.gz DBDQRQGHXCHSQU-ZSOIEALJSA-N -1 1 300.266 2.778 20 30 DFEDMM N#C[C@H](c1ccccc1)[C@H]1CCCN1C(=O)c1ncccc1[O-] ZINC000128716309 337426548 /nfs/dbraw/zinc/42/65/48/337426548.db2.gz DCSYOQXJXRCMKB-HUUCEWRRSA-N -1 1 307.353 2.699 20 30 DFEDMM Cc1cc(F)c(S(=O)(=O)[N-][C@H]2CC[C@@H](CC#N)C2)c(F)c1 ZINC000425191353 337437034 /nfs/dbraw/zinc/43/70/34/337437034.db2.gz XALLUASSJSBUNX-QWRGUYRKSA-N -1 1 314.357 2.634 20 30 DFEDMM C=C[C@@H]1OCCC[C@H]1C(=O)Nc1ccc(-c2cc(=O)[nH][n-]2)cc1 ZINC000572235881 337599672 /nfs/dbraw/zinc/59/96/72/337599672.db2.gz MMZDTDKHGPUFAM-HIFRSBDPSA-N -1 1 313.357 2.702 20 30 DFEDMM CCC[C@H](C#N)[N-]S(=O)(=O)c1c(Cl)cccc1Cl ZINC000533090849 337814955 /nfs/dbraw/zinc/81/49/55/337814955.db2.gz JBPGRXYUUMLIGT-MRVPVSSYSA-N -1 1 307.202 2.964 20 30 DFEDMM N#CCNC(=O)c1c[n-]c2ccc(Oc3ccccc3)cc2c1=O ZINC000430583773 338109247 /nfs/dbraw/zinc/10/92/47/338109247.db2.gz NHADXUSGFXEHPQ-UHFFFAOYSA-N -1 1 319.320 2.574 20 30 DFEDMM C=C[C@H](C)O[N-]C(=O)[C@H](C(C)C)[C@H](C)NC(=O)OC(C)(C)C ZINC000496298972 340002496 /nfs/dbraw/zinc/00/24/96/340002496.db2.gz APVMHPWVYZXLME-RWMBFGLXSA-N -1 1 314.426 2.794 20 30 DFEDMM CCCCCCCCCN(C)c1ccc(-c2nnn[n-]2)nn1 ZINC000825271712 608403054 /nfs/dbraw/zinc/40/30/54/608403054.db2.gz MRXKJKSUESGZPK-UHFFFAOYSA-N -1 1 303.414 2.844 20 30 DFEDMM CCCCCCCCCN(C)c1ccc(-c2nn[n-]n2)nn1 ZINC000825271712 608403056 /nfs/dbraw/zinc/40/30/56/608403056.db2.gz MRXKJKSUESGZPK-UHFFFAOYSA-N -1 1 303.414 2.844 20 30 DFEDMM CC(=NNc1cccc(-c2nn[nH]n2)c1)c1ccc(F)cc1[O-] ZINC000735450754 598512067 /nfs/dbraw/zinc/51/20/67/598512067.db2.gz CXDOTDXIAMIHNX-UHFFFAOYSA-N -1 1 312.308 2.548 20 30 DFEDMM Cc1nc(-c2nn[n-]n2)c(N=NC2CC(c3ccccc3C)C2)o1 ZINC000822423491 599338483 /nfs/dbraw/zinc/33/84/83/599338483.db2.gz LIFCMUWKWSMMIC-UHFFFAOYSA-N -1 1 323.360 2.817 20 30 DFEDMM COc1ccc([C@H](NCc2cc(C#N)ccc2F)C(=O)[O-])cc1 ZINC000737972727 599859511 /nfs/dbraw/zinc/85/95/11/599859511.db2.gz NZQCJRZLEOSNRJ-INIZCTEOSA-N -1 1 314.316 2.621 20 30 DFEDMM C=CCn1c(C)cc(C(=O)CN2CCCC[C@H]2CC(=O)[O-])c1C ZINC000825705615 601225334 /nfs/dbraw/zinc/22/53/34/601225334.db2.gz OUMIAOZPCOQZQN-HNNXBMFYSA-N -1 1 318.417 2.803 20 30 DFEDMM COc1ccc(C)cc1CN[C@H](C(=O)[O-])c1cccc(C#N)c1 ZINC000832257823 601299541 /nfs/dbraw/zinc/29/95/41/601299541.db2.gz DJWRUMFWIZFKGM-KRWDZBQOSA-N -1 1 310.353 2.791 20 30 DFEDMM COc1cc(C)ccc1CN[C@H](C(=O)[O-])c1cccc(C#N)c1 ZINC000831967150 601851048 /nfs/dbraw/zinc/85/10/48/601851048.db2.gz QMOBTZAPVTYNMU-KRWDZBQOSA-N -1 1 310.353 2.791 20 30 DFEDMM FC(F)(F)c1ccc(NN=Cc2ccc(-c3nnn[n-]3)o2)cc1 ZINC000826369180 607533319 /nfs/dbraw/zinc/53/33/19/607533319.db2.gz QWPCCIRSPNTJIL-UHFFFAOYSA-N -1 1 322.250 2.925 20 30 DFEDMM FC(F)(F)c1ccc(NN=Cc2ccc(-c3nn[n-]n3)o2)cc1 ZINC000826369180 607533321 /nfs/dbraw/zinc/53/33/21/607533321.db2.gz QWPCCIRSPNTJIL-UHFFFAOYSA-N -1 1 322.250 2.925 20 30 DFEDMM CN(Cc1cc(F)ccc1C#N)C1CCC(NC(=O)[O-])CC1 ZINC000828350095 604320807 /nfs/dbraw/zinc/32/08/07/604320807.db2.gz AXQDFBMMYQOVPZ-UHFFFAOYSA-N -1 1 305.353 2.708 20 30 DFEDMM CCO[C@@H]1C[C@@H](N(C)Cc2cccc(C(=O)[O-])c2C#N)C1(C)C ZINC000833659942 604610630 /nfs/dbraw/zinc/61/06/30/604610630.db2.gz JTCOFHPGQWRJRU-HZPDHXFCSA-N -1 1 316.401 2.892 20 30 DFEDMM C=CCN(Cc1ccc(C(=O)[O-])[nH]1)Cc1ccc(OC)cc1 ZINC000833374482 605103077 /nfs/dbraw/zinc/10/30/77/605103077.db2.gz LHIUMFMXJGDBNQ-UHFFFAOYSA-N -1 1 300.358 2.910 20 30 DFEDMM N#Cc1cc(F)ccc1CN1C[C@@H]2CCC[C@@H](NC(=O)[O-])[C@@H]2C1 ZINC000833973546 605449990 /nfs/dbraw/zinc/44/99/90/605449990.db2.gz AWHPPBXPSMDWFG-APHBMKBZSA-N -1 1 317.364 2.565 20 30 DFEDMM N#Cc1ccc(CNC[C@@H](NC(=O)[O-])c2ccccc2)c(F)c1 ZINC000831126586 605516110 /nfs/dbraw/zinc/51/61/10/605516110.db2.gz KWUZDAWRUMQLNS-MRXNPFEDSA-N -1 1 313.332 2.796 20 30 DFEDMM C=CCN(CCc1ccco1)Cc1ccc(NC(=O)[O-])nc1 ZINC000833788150 605657662 /nfs/dbraw/zinc/65/76/62/605657662.db2.gz OJFNJTDGWMGTCL-UHFFFAOYSA-N -1 1 301.346 2.995 20 30 DFEDMM O=C1C(=Cc2ccc(-c3nn[n-]n3)s2)COc2ccccc21 ZINC000823503872 606388370 /nfs/dbraw/zinc/38/83/70/606388370.db2.gz JOWYEFXVFZEVLD-VQHVLOKHSA-N -1 1 310.338 2.587 20 30 DFEDMM CC(C)=CCCC(C)=Nn1c(C)cc(C)c(-c2nn[n-]n2)c1=O ZINC000820005409 606433345 /nfs/dbraw/zinc/43/33/45/606433345.db2.gz QAIYHPJHGLEGMF-UHFFFAOYSA-N -1 1 314.393 2.616 20 30 DFEDMM CC(CC1CCC1)N=Nc1oc(C(C)C)nc1-c1nn[n-]n1 ZINC000820236156 606917078 /nfs/dbraw/zinc/91/70/78/606917078.db2.gz YJVBEURJDLZIQU-UHFFFAOYSA-N -1 1 303.370 2.956 20 30 DFEDMM FC(F)(F)c1ccccc1ON=Cc1ccc(-c2nnn[n-]2)o1 ZINC000826368872 607843878 /nfs/dbraw/zinc/84/38/78/607843878.db2.gz DKIDAZNGYSYBIT-UHFFFAOYSA-N -1 1 323.234 2.891 20 30 DFEDMM FC(F)(F)c1ccccc1ON=Cc1ccc(-c2nn[n-]n2)o1 ZINC000826368872 607843879 /nfs/dbraw/zinc/84/38/79/607843879.db2.gz DKIDAZNGYSYBIT-UHFFFAOYSA-N -1 1 323.234 2.891 20 30 DFEDMM CCCN(Cc1ccc(C#N)cc1)c1cccc(-c2nnn[n-]2)n1 ZINC000825323288 607902223 /nfs/dbraw/zinc/90/22/23/607902223.db2.gz RUQNEEVGFGZEJK-UHFFFAOYSA-N -1 1 319.372 2.550 20 30 DFEDMM CCCN(Cc1ccc(C#N)cc1)c1cccc(-c2nn[n-]n2)n1 ZINC000825323288 607902224 /nfs/dbraw/zinc/90/22/24/607902224.db2.gz RUQNEEVGFGZEJK-UHFFFAOYSA-N -1 1 319.372 2.550 20 30 DFEDMM N#Cc1ccc(C=CC(=O)c2ccc(-c3nnn[n-]3)s2)cc1 ZINC000826384942 608092978 /nfs/dbraw/zinc/09/29/78/608092978.db2.gz QKLLSXHTXMKPOY-AATRIKPKSA-N -1 1 307.338 2.696 20 30 DFEDMM N#Cc1ccc(C=CC(=O)c2ccc(-c3nn[n-]n3)s2)cc1 ZINC000826384942 608092979 /nfs/dbraw/zinc/09/29/79/608092979.db2.gz QKLLSXHTXMKPOY-AATRIKPKSA-N -1 1 307.338 2.696 20 30 DFEDMM COc1cccc(C=CC(=O)c2ccc(-c3nnn[n-]3)s2)c1 ZINC000826215024 608093561 /nfs/dbraw/zinc/09/35/61/608093561.db2.gz DNJDZFCPBXCZPT-WAYWQWQTSA-N -1 1 312.354 2.833 20 30 DFEDMM COc1cccc(C=CC(=O)c2ccc(-c3nn[n-]n3)s2)c1 ZINC000826215024 608093562 /nfs/dbraw/zinc/09/35/62/608093562.db2.gz DNJDZFCPBXCZPT-WAYWQWQTSA-N -1 1 312.354 2.833 20 30 DFEDMM N#Cc1csc(C=CC(=O)c2ccc(-c3nnn[n-]3)s2)c1 ZINC000826387601 608093863 /nfs/dbraw/zinc/09/38/63/608093863.db2.gz FPQMACADZAWZTL-OWOJBTEDSA-N -1 1 313.367 2.757 20 30 DFEDMM N#Cc1csc(C=CC(=O)c2ccc(-c3nn[n-]n3)s2)c1 ZINC000826387601 608093864 /nfs/dbraw/zinc/09/38/64/608093864.db2.gz FPQMACADZAWZTL-OWOJBTEDSA-N -1 1 313.367 2.757 20 30 DFEDMM CC(=NNCc1cccc(C)c1)c1ccc(-c2nn[n-]n2)s1 ZINC000823953555 608095061 /nfs/dbraw/zinc/09/50/61/608095061.db2.gz GOPUDGUMSZEREU-UHFFFAOYSA-N -1 1 312.402 2.750 20 30 DFEDMM COc1ccc(NN=C(C)c2ccc(-c3nn[n-]n3)s2)cc1 ZINC000826210675 608095398 /nfs/dbraw/zinc/09/53/98/608095398.db2.gz ZWEUUGBFRTUVEI-UHFFFAOYSA-N -1 1 314.374 2.773 20 30 DFEDMM N#Cc1cccc([N-]S(=O)(=O)c2cccc3ncccc32)c1 ZINC000317458746 231162842 /nfs/dbraw/zinc/16/28/42/231162842.db2.gz XIOQYZRUSKQKPF-UHFFFAOYSA-N -1 1 309.350 2.907 20 30 DFEDMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C#N)c2)cc1[N+](=O)[O-] ZINC000006328145 398354561 /nfs/dbraw/zinc/35/45/61/398354561.db2.gz FOLSQWGSFJQWSG-UHFFFAOYSA-N -1 1 317.326 2.576 20 30 DFEDMM N#Cc1ccc(S(=O)(=O)[N-]C2(c3ccccc3F)CCC2)o1 ZINC000592072722 398380290 /nfs/dbraw/zinc/38/02/90/398380290.db2.gz FRBDNMDWOKLVCU-UHFFFAOYSA-N -1 1 320.345 2.648 20 30 DFEDMM CCOC(=O)c1csc(C(C#N)=C([O-])c2ccc(F)cc2)n1 ZINC000067895605 398464799 /nfs/dbraw/zinc/46/47/99/398464799.db2.gz KBXPBZANIQKVPC-LLVKDONJSA-N -1 1 318.329 2.949 20 30 DFEDMM N#Cc1ccc(S(=O)(=O)[N-]C2CCC(C(F)(F)F)CC2)o1 ZINC000286758719 219151647 /nfs/dbraw/zinc/15/16/47/219151647.db2.gz VMCWTUBGWQFHKL-UHFFFAOYSA-N -1 1 322.308 2.551 20 30 DFEDMM N#Cc1cc([O-])cc(C(=O)NCc2c(F)cccc2Cl)c1 ZINC000589168317 398532463 /nfs/dbraw/zinc/53/24/63/398532463.db2.gz GXJKFEDCUOKKSR-UHFFFAOYSA-N -1 1 304.708 2.986 20 30 DFEDMM N#Cc1cc([O-])cc(C(=O)N[C@H](c2ccccc2)[C@H]2CCCO2)c1 ZINC000589175512 398532602 /nfs/dbraw/zinc/53/26/02/398532602.db2.gz NUENVZJEBVZLAZ-QZTJIDSGSA-N -1 1 322.364 2.914 20 30 DFEDMM COc1ccc(Cl)cc1CNC(=O)c1cc([O-])cc(C#N)c1 ZINC000589170144 398532836 /nfs/dbraw/zinc/53/28/36/398532836.db2.gz MZZDJJGFVUEBHY-UHFFFAOYSA-N -1 1 316.744 2.856 20 30 DFEDMM N#Cc1cc([O-])cc(C(=O)NCCc2cccc(F)c2F)c1 ZINC000589179529 398533222 /nfs/dbraw/zinc/53/32/22/398533222.db2.gz AMZSASURDYEFCZ-UHFFFAOYSA-N -1 1 302.280 2.515 20 30 DFEDMM COC(=O)CCc1ccc(NC(=O)c2cc([O-])cc(C#N)c2)cc1 ZINC000589179485 398533829 /nfs/dbraw/zinc/53/38/29/398533829.db2.gz MHLSXKXUXSLDDM-UHFFFAOYSA-N -1 1 324.336 2.622 20 30 DFEDMM N#Cc1cc([O-])cc(C(=O)NCCOc2ccccc2Cl)c1 ZINC000589195785 398535393 /nfs/dbraw/zinc/53/53/93/398535393.db2.gz MCJYAHFRFFFHHN-UHFFFAOYSA-N -1 1 316.744 2.726 20 30 DFEDMM N#Cc1cc([O-])cc(C(=O)N2CC[C@H](COc3ccccc3)C2)c1 ZINC000589199717 398536798 /nfs/dbraw/zinc/53/67/98/398536798.db2.gz ZCKGGHNXWCPTTR-AWEZNQCLSA-N -1 1 322.364 2.805 20 30 DFEDMM N#Cc1cc([O-])cc(C(=O)N2CCn3c(cc4ccccc43)C2)c1 ZINC000589735938 398573640 /nfs/dbraw/zinc/57/36/40/398573640.db2.gz GPFJYACZLWVRRD-UHFFFAOYSA-N -1 1 317.348 2.875 20 30 DFEDMM Cc1n[nH]c([N-]S(=O)(=O)c2ccc(C(C)(C)C#N)cc2)c1C ZINC000593275567 398586752 /nfs/dbraw/zinc/58/67/52/398586752.db2.gz HMIHVYBXSQIRBT-UHFFFAOYSA-N -1 1 318.402 2.629 20 30 DFEDMM CC[C@@H]([N-]S(=O)(=O)c1ccsc1C#N)c1nccs1 ZINC000593549785 398654867 /nfs/dbraw/zinc/65/48/67/398654867.db2.gz XBOLZTORMJBYEE-MRVPVSSYSA-N -1 1 313.429 2.506 20 30 DFEDMM N#CC[C@@H]1CCCN(C(=O)c2ccc(Br)cc2[O-])C1 ZINC000397688967 398682540 /nfs/dbraw/zinc/68/25/40/398682540.db2.gz NZTIRTDKXNCARZ-JTQLQIEISA-N -1 1 323.190 2.921 20 30 DFEDMM C=CC[C@H]1CCCC[C@@H]1NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000597863705 398706885 /nfs/dbraw/zinc/70/68/85/398706885.db2.gz HKVLRSPYHIHRSN-JQWIXIFHSA-N -1 1 305.334 2.560 20 30 DFEDMM COc1cccc([C@@H]2C[C@H]2CNC(=O)c2cc([O-])cc(C#N)c2)c1 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COc1cccc2c1CC[C@@H]2NC(=O)c1ccc(C#N)c([O-])c1 ZINC000188660789 426774398 /nfs/dbraw/zinc/77/43/98/426774398.db2.gz FUHXMDNJZZIQJR-HNNXBMFYSA-N -1 1 308.337 2.690 20 30 DFEDMM C[C@@H](CC(=O)c1ccccc1)NC(=O)c1ccc(C#N)c([O-])c1 ZINC000188780427 426788359 /nfs/dbraw/zinc/78/83/59/426788359.db2.gz ZBTLFQPRWHYGLK-LBPRGKRZSA-N -1 1 308.337 2.655 20 30 DFEDMM Cc1cccc(N2CCN(C(=O)c3ccc(C#N)c([O-])c3)CC2)c1 ZINC000188237719 426734092 /nfs/dbraw/zinc/73/40/92/426734092.db2.gz ZZZLFTRWAOLWEC-UHFFFAOYSA-N -1 1 321.380 2.535 20 30 DFEDMM Cc1csc(CCCCNC(=O)c2ccc(C#N)c([O-])c2)n1 ZINC000188425324 426751444 /nfs/dbraw/zinc/75/14/44/426751444.db2.gz MZVCVFTUYGGGKB-UHFFFAOYSA-N -1 1 315.398 2.782 20 30 DFEDMM COc1ccc(CN(C)C(=O)c2ccc(C#N)c([O-])c2)cc1C ZINC000188441259 426753586 /nfs/dbraw/zinc/75/35/86/426753586.db2.gz GBKRKESTDBLFLO-UHFFFAOYSA-N -1 1 310.353 2.853 20 30 DFEDMM C[C@H]1CO[C@@H](c2ccccc2)CN1C(=O)c1ccc(C#N)c([O-])c1 ZINC000188427996 271201722 /nfs/dbraw/zinc/20/17/22/271201722.db2.gz 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/nfs/dbraw/zinc/08/58/41/338085841.db2.gz MDFNATKVVUILEP-GFCCVEGCSA-N -1 1 321.296 2.665 20 30 DFEDMM O=C(NCC#Cc1cccc(F)c1)c1ccc(Cl)cc1[O-] ZINC000436653704 338281702 /nfs/dbraw/zinc/28/17/02/338281702.db2.gz CKKDUEKQIHKEMO-UHFFFAOYSA-N -1 1 303.720 2.966 20 30 DFEDMM Cc1csc(C(C#N)=C([O-])c2cc3nc[nH]c3cc2F)n1 ZINC000436697440 338283170 /nfs/dbraw/zinc/28/31/70/338283170.db2.gz NBXWQQITURVLOA-SECBINFHSA-N -1 1 300.318 2.957 20 30 DFEDMM CN(CC(C)(C)C#N)C(=O)c1cc(Br)ccc1[O-] ZINC000436985287 338296813 /nfs/dbraw/zinc/29/68/13/338296813.db2.gz OFGNYDQUONCUTJ-UHFFFAOYSA-N -1 1 311.179 2.776 20 30 DFEDMM C=CCO[N-]C(=O)[C@@H]1CCCC[C@]1(C)NC(=O)OC(C)(C)C ZINC000496304994 340002629 /nfs/dbraw/zinc/00/26/29/340002629.db2.gz KQVLSWVNEIIPIQ-LRDDRELGSA-N -1 1 312.410 2.694 20 30 DFEDMM CN(C(=O)c1cc(Br)ccc1[O-])C1(C#N)CCC1 ZINC000136634603 341263529 /nfs/dbraw/zinc/26/35/29/341263529.db2.gz GSENYPNIJKDATI-UHFFFAOYSA-N -1 1 309.163 2.673 20 30 DFEDMM C(=NN=c1[nH]c2ccccc2s1)c1ccc(-c2nnn[n-]2)o1 ZINC000819718764 599328696 /nfs/dbraw/zinc/32/86/96/599328696.db2.gz PBLHMVQGNDVWLS-UHFFFAOYSA-N -1 1 311.330 2.515 20 30 DFEDMM C(=NN=c1[nH]c2ccccc2s1)c1ccc(-c2nn[n-]n2)o1 ZINC000819718764 599328697 /nfs/dbraw/zinc/32/86/97/599328697.db2.gz PBLHMVQGNDVWLS-UHFFFAOYSA-N -1 1 311.330 2.515 20 30 DFEDMM C=CCN1CCC(Nc2nc(Cl)c(C(=O)[O-])s2)CC1 ZINC000825687132 600813728 /nfs/dbraw/zinc/81/37/28/600813728.db2.gz CIRKLDXEXJQYGB-UHFFFAOYSA-N -1 1 301.799 2.557 20 30 DFEDMM COc1ccc(C)cc1CN[C@@H](C(=O)[O-])c1cccc(C#N)c1 ZINC000832257825 601299426 /nfs/dbraw/zinc/29/94/26/601299426.db2.gz DJWRUMFWIZFKGM-QGZVFWFLSA-N -1 1 310.353 2.791 20 30 DFEDMM Cc1ccc2nc(CN[C@@H](C(=O)[O-])c3cccc(C#N)c3)[nH]c2c1 ZINC000832959035 601307145 /nfs/dbraw/zinc/30/71/45/601307145.db2.gz OZHXCIKQPQSHAO-QGZVFWFLSA-N -1 1 320.352 2.659 20 30 DFEDMM C=CCN1C(=O)N=NC1SCc1cc(C(=O)[O-])sc1C ZINC000825711031 601863345 /nfs/dbraw/zinc/86/33/45/601863345.db2.gz MCDBMXYXDWONLZ-UHFFFAOYSA-N -1 1 311.388 2.530 20 30 DFEDMM CN(Cc1cc(Cl)cn1C)[C@@H](C(=O)[O-])c1ccc(C#N)cc1 ZINC000830806598 601963970 /nfs/dbraw/zinc/96/39/70/601963970.db2.gz ROMYKKCYGZQEKI-OAHLLOKOSA-N -1 1 317.776 2.808 20 30 DFEDMM CCN(CC1CCN(Cc2ccc(C#N)cc2F)CC1)C(=O)[O-] ZINC000827100308 603504352 /nfs/dbraw/zinc/50/43/52/603504352.db2.gz XOZMLHDRQYWXBD-UHFFFAOYSA-N -1 1 319.380 2.909 20 30 DFEDMM CN(C[C@@H]1CCCN(Cc2ccc(F)c(C#N)c2)C1)C(=O)[O-] ZINC000828180807 604123928 /nfs/dbraw/zinc/12/39/28/604123928.db2.gz MQHXIHKFHAAEQM-ZDUSSCGKSA-N -1 1 305.353 2.519 20 30 DFEDMM C=C(C)[C@@H](CC(=O)Nc1nc2cccc(C(=O)[O-])c2[nH]1)OCC ZINC000833367030 605059998 /nfs/dbraw/zinc/05/99/98/605059998.db2.gz GZVKVBBTYAYYDO-GFCCVEGCSA-N -1 1 317.345 2.571 20 30 DFEDMM CC[C@@H](C#N)Oc1cccc(CNCc2ccoc2C(=O)[O-])c1 ZINC000833636316 605096889 /nfs/dbraw/zinc/09/68/89/605096889.db2.gz NZMNQSKJAATFJR-AWEZNQCLSA-N -1 1 314.341 2.949 20 30 DFEDMM N#Cc1ccc(CN2CCC[C@H]([C@@H]3CCCN3C(=O)[O-])C2)o1 ZINC000833971821 605467013 /nfs/dbraw/zinc/46/70/13/605467013.db2.gz OVJAQGDMXJNKFQ-WFASDCNBSA-N -1 1 303.362 2.506 20 30 DFEDMM O=C([O-])N1CC(C/N=C/c2cc(Cl)cc(Cl)c2O)C1 ZINC000834068318 605721231 /nfs/dbraw/zinc/72/12/31/605721231.db2.gz TXEWVKMTWGJOCP-SYZQJQIISA-N -1 1 303.145 2.728 20 30 DFEDMM O=C(C=Cc1ccc(-c2nn[n-]n2)s1)c1ccc2c(c1)COC2 ZINC000822921938 606392805 /nfs/dbraw/zinc/39/28/05/606392805.db2.gz ARBSWGLFNOIZTE-HYXAFXHYSA-N -1 1 324.365 2.855 20 30 DFEDMM O=C(C=Cc1ccc(-c2nn[n-]n2)s1)c1ccccc1F ZINC000822929195 606857537 /nfs/dbraw/zinc/85/75/37/606857537.db2.gz RDCLPJYSLPBBSB-FNORWQNLSA-N -1 1 300.318 2.963 20 30 DFEDMM Cc1ccc([O-])c(C(=O)C=Cc2ccc(-c3nn[nH]n3)cc2)c1 ZINC000822259306 606858853 /nfs/dbraw/zinc/85/88/53/606858853.db2.gz TUMZXJUWLTXMMD-UITAMQMPSA-N -1 1 306.325 2.777 20 30 DFEDMM C#CCCSc1nc(C)cc(C(F)(F)F)c1-c1nn[n-]n1 ZINC000819698345 606871052 /nfs/dbraw/zinc/87/10/52/606871052.db2.gz XITBQDZHRRPRCS-UHFFFAOYSA-N -1 1 313.308 2.704 20 30 DFEDMM Cc1ccc(F)c(NN=Cc2ccc(-c3nn[n-]n3)s2)c1 ZINC000822239709 607111494 /nfs/dbraw/zinc/11/14/94/607111494.db2.gz ASWNXVBQVDYNIO-UHFFFAOYSA-N -1 1 302.338 2.822 20 30 DFEDMM N#Cc1cccc(C=CC(=O)c2ccc(-c3nn[n-]n3)s2)c1 ZINC000826386380 608091911 /nfs/dbraw/zinc/09/19/11/608091911.db2.gz BKQUDVILZOZHPK-PLNGDYQASA-N -1 1 307.338 2.696 20 30 DFEDMM N#Cc1cccc(C=CC(=O)c2ccc(-c3nnn[n-]3)s2)c1 ZINC000826386380 608091910 /nfs/dbraw/zinc/09/19/10/608091910.db2.gz BKQUDVILZOZHPK-PLNGDYQASA-N -1 1 307.338 2.696 20 30 DFEDMM COc1ccc(C=CC(=O)c2ccc(-c3nnn[n-]3)s2)cc1 ZINC000826191214 608092517 /nfs/dbraw/zinc/09/25/17/608092517.db2.gz ZYKUORCGLGSXJY-DAXSKMNVSA-N -1 1 312.354 2.833 20 30 DFEDMM COc1ccc(C=CC(=O)c2ccc(-c3nn[n-]n3)s2)cc1 ZINC000826191214 608092518 /nfs/dbraw/zinc/09/25/18/608092518.db2.gz ZYKUORCGLGSXJY-DAXSKMNVSA-N -1 1 312.354 2.833 20 30 DFEDMM N#Cc1ccccc1C=CC(=O)c1ccc(-c2nnn[n-]2)s1 ZINC000826387347 608092812 /nfs/dbraw/zinc/09/28/12/608092812.db2.gz QRXCLHKIYUOSPM-AATRIKPKSA-N -1 1 307.338 2.696 20 30 DFEDMM N#Cc1ccccc1C=CC(=O)c1ccc(-c2nn[n-]n2)s1 ZINC000826387347 608092813 /nfs/dbraw/zinc/09/28/13/608092813.db2.gz QRXCLHKIYUOSPM-AATRIKPKSA-N -1 1 307.338 2.696 20 30 DFEDMM Cc1cc(C#N)ccc1Oc1snc(Cl)c1-c1nn[n-]n1 ZINC000826256787 608181419 /nfs/dbraw/zinc/18/14/19/608181419.db2.gz AFSVFFXTVHOVSG-UHFFFAOYSA-N -1 1 318.749 2.949 20 30 DFEDMM Cc1ccc([O-])c(C(=O)C=Cc2ccc(F)c(-c3nn[nH]n3)c2)c1 ZINC000826291867 608880306 /nfs/dbraw/zinc/88/03/06/608880306.db2.gz ZGGFMUSIHASMLY-DAXSKMNVSA-N -1 1 324.315 2.916 20 30 DFEDMM Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccc(C#N)c(F)c1 ZINC000307971486 231096266 /nfs/dbraw/zinc/09/62/66/231096266.db2.gz YCLKFRVDEPPHBH-UHFFFAOYSA-N -1 1 308.309 2.946 20 30 DFEDMM Cc1nc(-c2ccc(N3CC[C@](C)(C#N)C3)nc2)[n-]c(=O)c1C ZINC000596531530 398440685 /nfs/dbraw/zinc/44/06/85/398440685.db2.gz WHZVOIWTBDPRNE-QGZVFWFLSA-N -1 1 309.373 2.601 20 30 DFEDMM Cc1ccc2c(c1C)OC[C@H]2NC(=O)c1cc([O-])cc(C#N)c1 ZINC000589177579 398532517 /nfs/dbraw/zinc/53/25/17/398532517.db2.gz FBYOQSNPHRSHPT-MRXNPFEDSA-N -1 1 308.337 2.744 20 30 DFEDMM COc1ccccc1CCN(C)C(=O)c1cc([O-])cc(C#N)c1 ZINC000589180347 398533682 /nfs/dbraw/zinc/53/36/82/398533682.db2.gz YOUDFBFXEQGMAR-UHFFFAOYSA-N -1 1 310.353 2.587 20 30 DFEDMM N#Cc1ccc(CNC(=O)c2c(F)ccc([O-])c2F)c(F)c1 ZINC000589179007 398533889 /nfs/dbraw/zinc/53/38/89/398533889.db2.gz CIMRJGLOPHZIPE-UHFFFAOYSA-N -1 1 306.243 2.611 20 30 DFEDMM CC1(CNC(=O)c2cc([O-])cc(C#N)c2)Cc2ccccc2C1 ZINC000589197623 398535917 /nfs/dbraw/zinc/53/59/17/398535917.db2.gz ZLZKZGBLRBIMQE-UHFFFAOYSA-N -1 1 306.365 2.799 20 30 DFEDMM CC(C)(C)OC1CCN(C(=O)c2cc([O-])cc(C#N)c2)CC1 ZINC000589190830 398534958 /nfs/dbraw/zinc/53/49/58/398534958.db2.gz ZJVKQWOLELZRQJ-UHFFFAOYSA-N -1 1 302.374 2.684 20 30 DFEDMM N#Cc1cc([O-])cc(C(=O)N[C@@H](c2ccccc2)[C@@H]2CCOC2)c1 ZINC000589197218 398536050 /nfs/dbraw/zinc/53/60/50/398536050.db2.gz HGXUBHZNAJZQMV-QAPCUYQASA-N -1 1 322.364 2.771 20 30 DFEDMM CSc1cc([N-]S(=O)(=O)c2cccc(CC#N)c2)ccn1 ZINC000589587603 398562378 /nfs/dbraw/zinc/56/23/78/398562378.db2.gz IRHDAGMTJDYYJU-UHFFFAOYSA-N -1 1 319.411 2.670 20 30 DFEDMM N#Cc1ccc(C(=O)NC2CCC(OC(F)F)CC2)cc1[O-] ZINC000590884247 398695445 /nfs/dbraw/zinc/69/54/45/398695445.db2.gz YWKUWHSOUAKIGN-UHFFFAOYSA-N -1 1 310.300 2.544 20 30 DFEDMM COc1cc(C(=O)N2CCC[C@H](CC#N)C2)cc(Cl)c1[O-] ZINC000597916609 398719914 /nfs/dbraw/zinc/71/99/14/398719914.db2.gz XVTTXLVMQJDOSI-SNVBAGLBSA-N -1 1 308.765 2.820 20 30 DFEDMM N#Cc1ccc(C(=O)N2CCC([C@H]3CCCCO3)CC2)cc1[O-] ZINC000598300880 398787305 /nfs/dbraw/zinc/78/73/05/398787305.db2.gz PCEZPKGBLUTQJK-QGZVFWFLSA-N -1 1 314.385 2.685 20 30 DFEDMM Cc1cccc(S(=O)(=O)[N-]c2cc(F)ccc2F)c1C#N ZINC000137193285 283250026 /nfs/dbraw/zinc/25/00/26/283250026.db2.gz SXHXWJZHTIYZRP-UHFFFAOYSA-N -1 1 308.309 2.946 20 30 DFEDMM N#C[C@H]1CCCC[C@H]1[N-]S(=O)(=O)c1c(F)cccc1Cl ZINC000594833316 398861445 /nfs/dbraw/zinc/86/14/45/398861445.db2.gz BTFWPWDVMSGXTA-BXKDBHETSA-N -1 1 316.785 2.840 20 30 DFEDMM Cc1csc(C(C#N)=C([O-])c2cccc([S@@](C)=O)c2)n1 ZINC000613760160 399077103 /nfs/dbraw/zinc/07/71/03/399077103.db2.gz GQPVYBONWKPBEL-MPBGBICISA-N -1 1 304.396 2.679 20 30 DFEDMM Cc1n[nH]c2cc([N-]S(=O)(=O)c3cccc(C#N)c3)ccc12 ZINC000093909477 193327112 /nfs/dbraw/zinc/32/71/12/193327112.db2.gz ICTJDXLGTRCQPY-UHFFFAOYSA-N -1 1 312.354 2.544 20 30 DFEDMM Cc1[nH]nc2cc([N-]S(=O)(=O)c3cccc(C#N)c3)ccc12 ZINC000093909477 193327114 /nfs/dbraw/zinc/32/71/14/193327114.db2.gz ICTJDXLGTRCQPY-UHFFFAOYSA-N -1 1 312.354 2.544 20 30 DFEDMM C[C@@H]([N-]S(=O)(=O)c1ccc(C#N)o1)[C@H](C)c1ccccc1 ZINC000288354505 220103907 /nfs/dbraw/zinc/10/39/07/220103907.db2.gz YFKWLVKOOJAGBG-NWDGAFQWSA-N -1 1 304.371 2.622 20 30 DFEDMM CN(Cc1ccc(F)c(F)c1)C(=O)c1cc([O-])cc(C#N)c1 ZINC000614295297 399199606 /nfs/dbraw/zinc/19/96/06/399199606.db2.gz FHZPLCVCHSWPIF-UHFFFAOYSA-N -1 1 302.280 2.814 20 30 DFEDMM COc1cccc(F)c1[C@@H](C)NC(=O)c1cc([O-])cc(C#N)c1 ZINC000614299911 399201030 /nfs/dbraw/zinc/20/10/30/399201030.db2.gz JBFGFVOYMOTUSD-SNVBAGLBSA-N -1 1 314.316 2.903 20 30 DFEDMM Cc1csc([C@H](NC(=O)c2cc([O-])cc(C#N)c2)C2CC2)n1 ZINC000614299909 399200521 /nfs/dbraw/zinc/20/05/21/399200521.db2.gz IHNNMKVINCNOOO-CQSZACIVSA-N -1 1 313.382 2.910 20 30 DFEDMM C[C@H](CNC(=O)c1cc([O-])cc(C#N)c1)Oc1ccc(F)cc1 ZINC000614370528 399219528 /nfs/dbraw/zinc/21/95/28/399219528.db2.gz LTZHHFPFKUDFRQ-LLVKDONJSA-N -1 1 314.316 2.600 20 30 DFEDMM C[C@]1(c2ccccc2)CN(C(=O)c2cc([O-])cc(C#N)c2)CCO1 ZINC000614371731 399219549 /nfs/dbraw/zinc/21/95/49/399219549.db2.gz SEODZMCVRWGIMO-LJQANCHMSA-N -1 1 322.364 2.652 20 30 DFEDMM C[C@H](CNC(=O)c1cc([O-])cc(C#N)c1)Oc1ccccc1F ZINC000614370525 399219759 /nfs/dbraw/zinc/21/97/59/399219759.db2.gz KVNHUMPXZKXISR-LLVKDONJSA-N -1 1 314.316 2.600 20 30 DFEDMM N#C[C@H]1CCC[C@H]1NC(=O)c1ccc(Br)cc1[O-] ZINC000061888275 335026037 /nfs/dbraw/zinc/02/60/37/335026037.db2.gz PNDJRCBMXBXTNN-LDYMZIIASA-N -1 1 309.163 2.577 20 30 DFEDMM COc1cc(C(=O)N2CCC[C@](C)(C#N)C2)cc(Cl)c1[O-] ZINC000615434156 399336572 /nfs/dbraw/zinc/33/65/72/399336572.db2.gz 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-1 1 319.342 2.518 20 30 DFEDMM Cc1csc(C(C#N)=C([O-])c2cc(C#N)cc(N(C)C)c2)n1 ZINC000344637894 428686761 /nfs/dbraw/zinc/68/67/61/428686761.db2.gz OZQWCZYAWVPOLA-AWEZNQCLSA-N -1 1 310.382 2.879 20 30 DFEDMM CC#CCCNC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1[O-] ZINC000495065053 429175970 /nfs/dbraw/zinc/17/59/70/429175970.db2.gz GRRZTEJXGAQTPI-UHFFFAOYSA-N -1 1 318.373 2.882 20 30 DFEDMM N#Cc1ccc(C(=O)N2CC[C@@H](COc3ccccc3)C2)cc1[O-] ZINC000442668278 429232576 /nfs/dbraw/zinc/23/25/76/429232576.db2.gz DCJWNQKZZHPCDI-CQSZACIVSA-N -1 1 322.364 2.805 20 30 DFEDMM COc1ccccc1C[C@@H](C)N(C)C(=O)c1ccc(C#N)c([O-])c1 ZINC000442642973 429233171 /nfs/dbraw/zinc/23/31/71/429233171.db2.gz BXJTWCGRVKDDRY-CYBMUJFWSA-N -1 1 324.380 2.976 20 30 DFEDMM COc1cc([N-]S(=O)(=O)c2ccc(C#N)c(F)c2)ccc1F ZINC000427302544 429444345 /nfs/dbraw/zinc/44/43/45/429444345.db2.gz RFZKKUPMYNGXRF-UHFFFAOYSA-N -1 1 324.308 2.646 20 30 DFEDMM CCc1nc(CN(C)C(=O)c2ccc(C#N)c([O-])c2)cs1 ZINC000525948422 429689168 /nfs/dbraw/zinc/68/91/68/429689168.db2.gz GAKPWTYSEORUSP-UHFFFAOYSA-N -1 1 301.371 2.555 20 30 DFEDMM CC1(C)C[C@@]1(C#N)[N-]S(=O)(=O)c1cc2cc(F)ccc2o1 ZINC000451024106 429751067 /nfs/dbraw/zinc/75/10/67/429751067.db2.gz HMWKPORYAMMLKT-AWEZNQCLSA-N -1 1 308.334 2.542 20 30 DFEDMM N#Cc1ccc(C(=O)N2CCSC[C@@H]2C2CCC2)cc1[O-] ZINC000572225882 430676617 /nfs/dbraw/zinc/67/66/17/430676617.db2.gz LJSQGMBRHJWVHZ-CQSZACIVSA-N -1 1 302.399 2.622 20 30 DFEDMM N#CC(=C([O-])c1cnc2n1CCOC2)c1nc2ccccc2s1 ZINC000659010996 430938786 /nfs/dbraw/zinc/93/87/86/430938786.db2.gz AQJYQBTTWNZJPD-SNVBAGLBSA-N -1 1 324.365 2.513 20 30 DFEDMM Cn1ncc(C2CC2)c1C([O-])=C(C#N)c1cnc2ccccc2n1 ZINC000659114837 430953128 /nfs/dbraw/zinc/95/31/28/430953128.db2.gz ILJIMOMHLNUCCD-GFCCVEGCSA-N -1 1 317.352 2.731 20 30 DFEDMM C=C(CC)CNC(=O)N1CCC(C(=O)c2ccc([O-])cc2)CC1 ZINC000653269978 431342664 /nfs/dbraw/zinc/34/26/64/431342664.db2.gz IYFNUSJJLKZPNG-UHFFFAOYSA-N -1 1 316.401 2.963 20 30 DFEDMM N#CC(=C([O-])c1ccnn1CC(F)F)c1nc(C2CC2)cs1 ZINC000647379577 431571864 /nfs/dbraw/zinc/57/18/64/431571864.db2.gz WOBDBYGQLJNVHH-VIFPVBQESA-N -1 1 322.340 2.972 20 30 DFEDMM Cc1nc(SCCOc2ccccc2C#N)[n-]c(=O)c1C ZINC000540716465 301368141 /nfs/dbraw/zinc/36/81/41/301368141.db2.gz SYGKEYXNYPLREL-UHFFFAOYSA-N -1 1 301.371 2.842 20 30 DFEDMM COc1cc(C#N)ccc1OCCSc1ncc(C)c(=O)[n-]1 ZINC000563438412 302073199 /nfs/dbraw/zinc/07/31/99/302073199.db2.gz GATWQGSWOGYWJL-UHFFFAOYSA-N -1 1 317.370 2.542 20 30 DFEDMM N#Cc1ccc(C(=O)NCCc2ccc(F)c(F)c2)cc1[O-] ZINC000191677406 323238050 /nfs/dbraw/zinc/23/80/50/323238050.db2.gz YYGFROOEEAHVGH-UHFFFAOYSA-N -1 1 302.280 2.515 20 30 DFEDMM N#CC1(c2ccc(C(=O)Nc3n[n-]c(C(F)(F)F)n3)cc2)CC1 ZINC000180152301 333158908 /nfs/dbraw/zinc/15/89/08/333158908.db2.gz KNYZNZLDRJFVTM-UHFFFAOYSA-N -1 1 321.262 2.631 20 30 DFEDMM C[C@@H](C#N)CN(C)C(=O)c1c([O-])cnc2ccc(Cl)cc21 ZINC000282452697 334134852 /nfs/dbraw/zinc/13/48/52/334134852.db2.gz JKMMHIKEMVWZEZ-VIFPVBQESA-N -1 1 303.749 2.825 20 30 DFEDMM N#CCCCCS(=O)(=O)[N-][C@H](c1ccccc1)C(F)F ZINC000292925172 334194347 /nfs/dbraw/zinc/19/43/47/334194347.db2.gz HIJZHTATVCXPDY-GFCCVEGCSA-N -1 1 302.346 2.606 20 30 DFEDMM CC[C@@H](C#N)S(=O)(=O)[N-]c1cccc(COCC2CC2)c1 ZINC000416947343 334685211 /nfs/dbraw/zinc/68/52/11/334685211.db2.gz XZIYKGGTKNYWOD-HNNXBMFYSA-N -1 1 308.403 2.657 20 30 DFEDMM CC[C@H](C#N)S(=O)(=O)[N-]c1cccc(COCC2CC2)c1 ZINC000416947347 334685294 /nfs/dbraw/zinc/68/52/94/334685294.db2.gz XZIYKGGTKNYWOD-OAHLLOKOSA-N -1 1 308.403 2.657 20 30 DFEDMM CCOC(=O)c1ccc(C([O-])=C(C#N)c2cc(C)nc(C)n2)cc1 ZINC000355096305 336494562 /nfs/dbraw/zinc/49/45/62/336494562.db2.gz JLMMQUXPQZKJGF-HNNXBMFYSA-N -1 1 323.352 2.760 20 30 DFEDMM N#C[C@@H]1N(C(=O)c2ccc([O-])cc2F)CCC[C@]12CCCCO2 ZINC000377280265 337049923 /nfs/dbraw/zinc/04/99/23/337049923.db2.gz ZHHDUAGFKZEMAI-DOTOQJQBSA-N -1 1 318.348 2.599 20 30 DFEDMM CC[C@H](C#N)S(=O)(=O)[N-]c1cc(C)cc(Br)c1 ZINC000232070123 337280574 /nfs/dbraw/zinc/28/05/74/337280574.db2.gz TXQHYXCNLGWHPQ-LLVKDONJSA-N -1 1 317.208 2.801 20 30 DFEDMM COCC1(C#N)CCN(C(=O)c2ccc3ccccc3c2[O-])CC1 ZINC000436885360 338291843 /nfs/dbraw/zinc/29/18/43/338291843.db2.gz NDXKTBBBVXMHHV-UHFFFAOYSA-N -1 1 324.380 2.938 20 30 DFEDMM CC(C)(C)[C@H](C#N)[N-]S(=O)(=O)Cc1c(F)cccc1Cl ZINC000450978693 338715393 /nfs/dbraw/zinc/71/53/93/338715393.db2.gz MPKVVCBYATTZLW-LBPRGKRZSA-N -1 1 318.801 2.837 20 30 DFEDMM N#C[C@@H]1CCC[C@H]1[N-]S(=O)(=O)c1cc2cc(F)ccc2o1 ZINC000451269768 338727906 /nfs/dbraw/zinc/72/79/06/338727906.db2.gz AFSXRUQXRRGISP-JOYOIKCWSA-N -1 1 308.334 2.542 20 30 DFEDMM C=C[C@@H]1OCCC[C@H]1NC(=O)c1ccc(C(F)(F)F)cc1[O-] ZINC000456267387 338923581 /nfs/dbraw/zinc/92/35/81/338923581.db2.gz QVOWVJDJAFBPQM-YPMHNXCESA-N -1 1 315.291 2.874 20 30 DFEDMM COc1ccc(S(=O)(=O)[N-]c2ccccc2CC#N)cc1C ZINC000193356167 340576628 /nfs/dbraw/zinc/57/66/28/340576628.db2.gz LPBZRXXEPHYENH-UHFFFAOYSA-N -1 1 316.382 2.871 20 30 DFEDMM C=CCNC(=O)c1ccc(NC(=O)c2ccc([O-])c(F)c2)cc1 ZINC000681019388 545582639 /nfs/dbraw/zinc/58/26/39/545582639.db2.gz KZXYVOPVYQTPEH-UHFFFAOYSA-N -1 1 314.316 2.699 20 30 DFEDMM Cc1nc(-c2nn[n-]n2)c(N=NC(C)Cc2ccccc2C)o1 ZINC000820299819 599337744 /nfs/dbraw/zinc/33/77/44/599337744.db2.gz KXCLRWOWVILBHQ-UHFFFAOYSA-N -1 1 311.349 2.502 20 30 DFEDMM C=CCCN1CCN([C@@H](C(=O)[O-])c2ccc(Cl)cc2)CC1 ZINC000736102548 600563738 /nfs/dbraw/zinc/56/37/38/600563738.db2.gz NZMQMSCLGWWMKC-OAHLLOKOSA-N -1 1 308.809 2.659 20 30 DFEDMM Cc1ccc2nc(CN[C@@H](C(=O)[O-])c3ccc(C#N)cc3)[nH]c2c1 ZINC000832958846 600695603 /nfs/dbraw/zinc/69/56/03/600695603.db2.gz MPUNSDTYLSLCHS-QGZVFWFLSA-N -1 1 320.352 2.659 20 30 DFEDMM CCOc1ccccc1CN[C@H](C(=O)[O-])c1cccc(C#N)c1 ZINC000830110073 601301806 /nfs/dbraw/zinc/30/18/06/601301806.db2.gz ZCEZKFOADYXYJC-KRWDZBQOSA-N -1 1 310.353 2.872 20 30 DFEDMM Cc1nc(-c2nn[n-]n2)c(N=NC(C)C2C(C)(C)C2(C)C)o1 ZINC000823962897 607530125 /nfs/dbraw/zinc/53/01/25/607530125.db2.gz QVRGHJAQSLZHCZ-UHFFFAOYSA-N -1 1 303.370 2.633 20 30 DFEDMM CN(Cc1cc(Cl)cn1C)[C@H](C(=O)[O-])c1cccc(C#N)c1 ZINC000830806937 601964089 /nfs/dbraw/zinc/96/40/89/601964089.db2.gz YRSYUGGKSTVUMY-HNNXBMFYSA-N -1 1 317.776 2.808 20 30 DFEDMM CC(C)[C@H](CCN(C)Cc1cc(C#N)ccc1F)NC(=O)[O-] ZINC000824105129 603823415 /nfs/dbraw/zinc/82/34/15/603823415.db2.gz OHYDYVFEIZOAMG-HNNXBMFYSA-N -1 1 307.369 2.811 20 30 DFEDMM C[C@@H](NC(=O)[O-])C1CCN(Cc2ccc(F)c(C#N)c2)CC1 ZINC000825288502 604126987 /nfs/dbraw/zinc/12/69/87/604126987.db2.gz QGENJWAXICZGHJ-LLVKDONJSA-N -1 1 305.353 2.565 20 30 DFEDMM C=C(C)COCCN[C@@H](C(=O)[O-])c1c(F)cccc1Cl ZINC000833369320 605360607 /nfs/dbraw/zinc/36/06/07/605360607.db2.gz REXBUGLPSNZLAV-CYBMUJFWSA-N -1 1 301.745 2.787 20 30 DFEDMM N#Cc1ccc(CN2CCC[C@H]([C@H]3CCCN3C(=O)[O-])C2)o1 ZINC000833971820 605466930 /nfs/dbraw/zinc/46/69/30/605466930.db2.gz OVJAQGDMXJNKFQ-SWLSCSKDSA-N -1 1 303.362 2.506 20 30 DFEDMM N#Cc1cccc(C(=O)C=Cc2ccc(-c3nn[n-]n3)s2)c1 ZINC000822836948 606391218 /nfs/dbraw/zinc/39/12/18/606391218.db2.gz BMTUOZASPUXBGY-GQCTYLIASA-N -1 1 307.338 2.696 20 30 DFEDMM C=CCN(C(=O)c1ccc(-c2nnn[n-]2)s1)c1ccccc1 ZINC000819739802 606501181 /nfs/dbraw/zinc/50/11/81/606501181.db2.gz IHRXNQNTDCLHBT-UHFFFAOYSA-N -1 1 311.370 2.761 20 30 DFEDMM C=CCN(C(=O)c1ccc(-c2nn[n-]n2)s1)c1ccccc1 ZINC000819739802 606501182 /nfs/dbraw/zinc/50/11/82/606501182.db2.gz IHRXNQNTDCLHBT-UHFFFAOYSA-N -1 1 311.370 2.761 20 30 DFEDMM Cc1ccc([O-])c(C(=O)C=Cc2cc(-c3nn[nH]n3)cs2)c1 ZINC000822259058 606858873 /nfs/dbraw/zinc/85/88/73/606858873.db2.gz LEDMCDKBILOANB-HWKANZROSA-N -1 1 312.354 2.838 20 30 DFEDMM CC[C@@H]1CCCC1N=Nc1oc(C(C)C)nc1-c1nn[n-]n1 ZINC000820973703 606917236 /nfs/dbraw/zinc/91/72/36/606917236.db2.gz ZXPXQDSKHGDQFA-SECBINFHSA-N -1 1 303.370 2.956 20 30 DFEDMM COc1ccccc1C=CC(=O)c1ccc(-c2nnn[n-]2)s1 ZINC000826218821 608092125 /nfs/dbraw/zinc/09/21/25/608092125.db2.gz LMHOBRZWNXMZJZ-VOTSOKGWSA-N -1 1 312.354 2.833 20 30 DFEDMM COc1ccccc1C=CC(=O)c1ccc(-c2nn[n-]n2)s1 ZINC000826218821 608092126 /nfs/dbraw/zinc/09/21/26/608092126.db2.gz LMHOBRZWNXMZJZ-VOTSOKGWSA-N -1 1 312.354 2.833 20 30 DFEDMM Cc1nc(-c2nn[n-]n2)c(N=NC[C@H]2C(C)=CCC[C@H]2C)o1 ZINC000824852043 608289441 /nfs/dbraw/zinc/28/94/41/608289441.db2.gz HSOFMHOATDLDPX-KOLCDFICSA-N -1 1 301.354 2.553 20 30 DFEDMM Cc1nc(-c2ccc(N3CCC[C@@H](CC#N)C3)nc2)[n-]c(=O)c1C ZINC000596330942 398387870 /nfs/dbraw/zinc/38/78/70/398387870.db2.gz POGZMVRZUYMLOU-AWEZNQCLSA-N -1 1 323.400 2.991 20 30 DFEDMM N#Cc1cc([O-])cc(C(=O)N[C@H](c2ccccc2)[C@@H]2CCCO2)c1 ZINC000589175514 398532326 /nfs/dbraw/zinc/53/23/26/398532326.db2.gz NUENVZJEBVZLAZ-ZWKOTPCHSA-N -1 1 322.364 2.914 20 30 DFEDMM N#Cc1cc([O-])cc(C(=O)NCCc2cccc3cccnc32)c1 ZINC000589165943 398531619 /nfs/dbraw/zinc/53/16/19/398531619.db2.gz XCHIFCICXFKUCS-UHFFFAOYSA-N -1 1 317.348 2.785 20 30 DFEDMM C[C@H](Cc1ccc(O)cc1)N(C)C(=O)c1cc([O-])cc(C#N)c1 ZINC000589189465 398534296 /nfs/dbraw/zinc/53/42/96/398534296.db2.gz ZMGFKWGHNXLUHT-GFCCVEGCSA-N -1 1 310.353 2.673 20 30 DFEDMM CC(C)(CNC(=O)c1cc([O-])cc(C#N)c1)[C@H]1CCCCO1 ZINC000589190657 398534398 /nfs/dbraw/zinc/53/43/98/398534398.db2.gz BLFSKVUWFPQXMZ-OAHLLOKOSA-N -1 1 302.374 2.589 20 30 DFEDMM CCC1(CC)[C@@H](OC)C[C@@H]1N(C)C(=O)c1cc([O-])cc(C#N)c1 ZINC000589190195 398534673 /nfs/dbraw/zinc/53/46/73/398534673.db2.gz XCWCXQBPDQOKJQ-HOTGVXAUSA-N -1 1 316.401 2.930 20 30 DFEDMM Cc1ccccc1OCCCNC(=O)c1cc([O-])cc(C#N)c1 ZINC000589179178 398533984 /nfs/dbraw/zinc/53/39/84/398533984.db2.gz GQLGMPYVGYNYKV-UHFFFAOYSA-N -1 1 310.353 2.771 20 30 DFEDMM N#Cc1cc([O-])cc(C(=O)N2CCC[C@H](C[C@H]3CCOC3)C2)c1 ZINC000589197322 398535376 /nfs/dbraw/zinc/53/53/76/398535376.db2.gz QVDBMJAWFQXBHJ-ZIAGYGMSSA-N -1 1 314.385 2.543 20 30 DFEDMM Cc1csc([C@@H](C)CNC(=O)c2cc([O-])cc(C#N)c2)n1 ZINC000589202728 398537029 /nfs/dbraw/zinc/53/70/29/398537029.db2.gz XLBIFQFFQSUZFW-VIFPVBQESA-N -1 1 301.371 2.562 20 30 DFEDMM N#Cc1cc([O-])cc(C(=O)NCCc2cc(F)c(F)c(F)c2)c1 ZINC000589199569 398537114 /nfs/dbraw/zinc/53/71/14/398537114.db2.gz RYTBLIWCPXLYGU-UHFFFAOYSA-N -1 1 320.270 2.654 20 30 DFEDMM N#Cc1cc([O-])cc(C(=O)N2CC[C@]3(C2)OCc2ccccc23)c1 ZINC000589204965 398537337 /nfs/dbraw/zinc/53/73/37/398537337.db2.gz FEJXCSULQUGJDQ-LJQANCHMSA-N -1 1 320.348 2.535 20 30 DFEDMM CC(=O)c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2C)c1 ZINC000076935525 282573331 /nfs/dbraw/zinc/57/33/31/282573331.db2.gz DAXHQLQAWHIKHW-UHFFFAOYSA-N -1 1 314.366 2.870 20 30 DFEDMM C=CCCC[N-]S(=O)(=O)c1sccc1Br ZINC000279923051 215240136 /nfs/dbraw/zinc/24/01/36/215240136.db2.gz WHVOBOLMGDKREV-UHFFFAOYSA-N -1 1 310.238 2.755 20 30 DFEDMM CC(C)(C)c1cc([N-]S(=O)(=O)c2ccc(C#N)c(F)c2)[nH]n1 ZINC000589965142 398585798 /nfs/dbraw/zinc/58/57/98/398585798.db2.gz VVXRDTBJVXNJAU-UHFFFAOYSA-N -1 1 322.365 2.519 20 30 DFEDMM CCN(C(=O)c1cc([O-])cc(C#N)c1)[C@@H]1CCOC(C)(C)C1 ZINC000589958345 398586100 /nfs/dbraw/zinc/58/61/00/398586100.db2.gz DNFOTLQQHPHCQJ-CQSZACIVSA-N -1 1 302.374 2.684 20 30 DFEDMM C[C@H]1C[C@@H]1c1ccc(C[N-]S(=O)(=O)c2ccsc2C#N)o1 ZINC000593534988 398652961 /nfs/dbraw/zinc/65/29/61/398652961.db2.gz RSNNYPXEAULYDO-ONGXEEELSA-N -1 1 322.411 2.815 20 30 DFEDMM N#CC1(C[N-]S(=O)(=O)c2c(F)cccc2Cl)CCCC1 ZINC000593619600 398663268 /nfs/dbraw/zinc/66/32/68/398663268.db2.gz DBSSATMAKNXTSG-UHFFFAOYSA-N -1 1 316.785 2.841 20 30 DFEDMM COc1cccc([C@H]2C[C@H](NC(=O)c3cc([O-])cc(C#N)c3)C2)c1 ZINC000590880229 398694279 /nfs/dbraw/zinc/69/42/79/398694279.db2.gz HZXQTUHJGLTFLM-KOMQPUFPSA-N -1 1 322.364 2.948 20 30 DFEDMM N#Cc1cc([O-])cc(C(=O)NC[C@@H]2CC[C@@H](c3ccccc3)O2)c1 ZINC000593876909 398699225 /nfs/dbraw/zinc/69/92/25/398699225.db2.gz XEJYHZVFCURGQO-ROUUACIJSA-N -1 1 322.364 2.914 20 30 DFEDMM N#C[C@H]1CCCC[C@H]1NC(=O)c1cc(Br)ccc1[O-] ZINC000598073601 398747973 /nfs/dbraw/zinc/74/79/73/398747973.db2.gz DFKSYXFECKUBEU-BXKDBHETSA-N -1 1 323.190 2.967 20 30 DFEDMM Cn1c2ccccc2nc1C(C#N)=C([O-])c1n[nH]c2c1CCCC2 ZINC000122892738 398795032 /nfs/dbraw/zinc/79/50/32/398795032.db2.gz 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ZINC000193362178 517733955 /nfs/dbraw/zinc/73/39/55/517733955.db2.gz AFLTWXZDVDNIKW-UHFFFAOYSA-N -1 1 316.382 2.952 20 30 DFEDMM COc1ccc([N-]S(=O)(=O)c2ccc(C#N)c(C)c2)cc1F ZINC000336862235 518157058 /nfs/dbraw/zinc/15/70/58/518157058.db2.gz HTQGTBHCAMNRQU-UHFFFAOYSA-N -1 1 320.345 2.815 20 30 DFEDMM C=CC[C@H](CC)[N-]S(=O)(=O)c1c(F)cc(OC)cc1F ZINC000684920837 546302830 /nfs/dbraw/zinc/30/28/30/546302830.db2.gz XGDNIFJAPOPBAS-VIFPVBQESA-N -1 1 305.346 2.606 20 30 DFEDMM CCC(N=Nc1oc(C(C)(C)C)nc1-c1nn[n-]n1)C1CC1 ZINC000736303125 599032786 /nfs/dbraw/zinc/03/27/86/599032786.db2.gz IBQSFSYDFZQCAQ-UHFFFAOYSA-N -1 1 303.370 2.740 20 30 DFEDMM N#CCOc1ccc(CN[C@H](C(=O)[O-])c2ccccc2F)cc1 ZINC000833068212 600746739 /nfs/dbraw/zinc/74/67/39/600746739.db2.gz SPKKJWLKXDZJFY-INIZCTEOSA-N -1 1 314.316 2.644 20 30 DFEDMM N#Cc1ccc([C@@H](C(=O)[O-])N2CCOC3(CCCCC3)C2)cc1 ZINC000833071138 601020009 /nfs/dbraw/zinc/02/00/09/601020009.db2.gz DCNMDKFXBXIGTA-INIZCTEOSA-N -1 1 314.385 2.719 20 30 DFEDMM CCCN(Cc1ccc(C#N)cc1F)[C@@H]1CCN(C(=O)[O-])C1 ZINC000739359906 602546126 /nfs/dbraw/zinc/54/61/26/602546126.db2.gz PPQBAYMHDWYUKF-CQSZACIVSA-N -1 1 305.353 2.662 20 30 DFEDMM Cc1nc(-c2nn[n-]n2)c(N=NC(C)c2coc3ccccc23)o1 ZINC000823963040 607652449 /nfs/dbraw/zinc/65/24/49/607652449.db2.gz UGVVFWYWTYXZGG-UHFFFAOYSA-N -1 1 323.316 2.745 20 30 DFEDMM O=C([O-])c1ccccc1NN=Cc1cc(-c2cccnc2)[nH]n1 ZINC000743430552 605100001 /nfs/dbraw/zinc/10/00/01/605100001.db2.gz KGYZXOFMTIPFTR-UHFFFAOYSA-N -1 1 307.313 2.616 20 30 DFEDMM CC(C)(C#N)CC[N@H+](CC(=O)[O-])Cc1cc(Cl)ccc1[O-] ZINC000833407820 605190300 /nfs/dbraw/zinc/19/03/00/605190300.db2.gz PVXWGOVTRMVAED-UHFFFAOYSA-N -1 1 310.781 2.872 20 30 DFEDMM CC(C)(C#N)CC[N@@H+](CC(=O)[O-])Cc1cc(Cl)ccc1[O-] ZINC000833407820 605190306 /nfs/dbraw/zinc/19/03/06/605190306.db2.gz PVXWGOVTRMVAED-UHFFFAOYSA-N -1 1 310.781 2.872 20 30 DFEDMM C=CCCOCCN[C@H](C(=O)[O-])c1c(F)cccc1Cl ZINC000833374952 605360949 /nfs/dbraw/zinc/36/09/49/605360949.db2.gz PDKWPLLHUSBBLW-ZDUSSCGKSA-N -1 1 301.745 2.787 20 30 DFEDMM N#Cc1ccc(CN2CCCC[C@H]2[C@@H]2CCCN2C(=O)[O-])o1 ZINC000833972188 605561415 /nfs/dbraw/zinc/56/14/15/605561415.db2.gz VLNMNTCKOIQXOA-GJZGRUSLSA-N -1 1 303.362 2.648 20 30 DFEDMM O=C1c2ccccc2OCCC1=Cc1ccc(-c2nn[n-]n2)s1 ZINC000823503341 606391431 /nfs/dbraw/zinc/39/14/31/606391431.db2.gz DAPKEMSFIOBFDV-MDZDMXLPSA-N -1 1 324.365 2.977 20 30 DFEDMM N#Cc1cccc(Sc2ccc(Cl)c(-c3nnn[n-]3)n2)c1 ZINC000822836941 606944916 /nfs/dbraw/zinc/94/49/16/606944916.db2.gz BGHFRJKZKBBLHL-UHFFFAOYSA-N -1 1 314.761 2.938 20 30 DFEDMM N#Cc1cccc(Sc2ccc(Cl)c(-c3nn[n-]n3)n2)c1 ZINC000822836941 606944918 /nfs/dbraw/zinc/94/49/18/606944918.db2.gz BGHFRJKZKBBLHL-UHFFFAOYSA-N -1 1 314.761 2.938 20 30 DFEDMM CCCCCCCCNc1nccc(-c2nnn[n-]2)c1[N+](=O)[O-] ZINC000825270608 607849630 /nfs/dbraw/zinc/84/96/30/607849630.db2.gz AKYHREMJIDHEMK-UHFFFAOYSA-N -1 1 319.369 2.942 20 30 DFEDMM CCCCCCCCNc1nccc(-c2nn[n-]n2)c1[N+](=O)[O-] ZINC000825270608 607849631 /nfs/dbraw/zinc/84/96/31/607849631.db2.gz AKYHREMJIDHEMK-UHFFFAOYSA-N -1 1 319.369 2.942 20 30 DFEDMM N#Cc1ccc(COc2cccc(F)c2-c2nnn[n-]2)c(F)c1 ZINC000826384626 607866557 /nfs/dbraw/zinc/86/65/57/607866557.db2.gz COZSEODNVUPCIU-UHFFFAOYSA-N -1 1 313.267 2.596 20 30 DFEDMM N#Cc1ccc(COc2cccc(F)c2-c2nn[n-]n2)c(F)c1 ZINC000826384626 607866558 /nfs/dbraw/zinc/86/65/58/607866558.db2.gz COZSEODNVUPCIU-UHFFFAOYSA-N -1 1 313.267 2.596 20 30 DFEDMM N#Cc1c(F)cccc1Oc1ccc(Cl)c(-c2nnn[n-]2)n1 ZINC000826383440 607867544 /nfs/dbraw/zinc/86/75/44/607867544.db2.gz AMLHDTSGSODFJO-UHFFFAOYSA-N -1 1 316.683 2.718 20 30 DFEDMM N#Cc1c(F)cccc1Oc1ccc(Cl)c(-c2nn[n-]n2)n1 ZINC000826383440 607867545 /nfs/dbraw/zinc/86/75/45/607867545.db2.gz AMLHDTSGSODFJO-UHFFFAOYSA-N -1 1 316.683 2.718 20 30 DFEDMM Cc1nc(-c2nn[n-]n2)c(N=NC[C@H](C)c2ccc(F)cc2)o1 ZINC000826323119 607931074 /nfs/dbraw/zinc/93/10/74/607931074.db2.gz QXAMJSVCJHFWFY-QMMMGPOBSA-N -1 1 315.312 2.504 20 30 DFEDMM CC(=NNc1ccc(F)cc1)c1ccc(-c2nn[n-]n2)s1 ZINC000823958782 608091556 /nfs/dbraw/zinc/09/15/56/608091556.db2.gz WEVYQIVXEJWYKM-UHFFFAOYSA-N -1 1 302.338 2.903 20 30 DFEDMM N#Cc1ccc(C(=O)C=Cc2ccc(-c3nn[n-]n3)s2)s1 ZINC000826384323 608092761 /nfs/dbraw/zinc/09/27/61/608092761.db2.gz QTHTUIOVZLSKFP-RJRFIUFISA-N -1 1 313.367 2.757 20 30 DFEDMM O=C(C=Cc1cccc(F)c1)c1ccc(-c2nnn[n-]2)s1 ZINC000826400895 608094030 /nfs/dbraw/zinc/09/40/30/608094030.db2.gz KRDUNBAXQFFYGI-SNAWJCMRSA-N -1 1 300.318 2.963 20 30 DFEDMM O=C(C=Cc1cccc(F)c1)c1ccc(-c2nn[n-]n2)s1 ZINC000826400895 608094031 /nfs/dbraw/zinc/09/40/31/608094031.db2.gz KRDUNBAXQFFYGI-SNAWJCMRSA-N -1 1 300.318 2.963 20 30 DFEDMM Cc1nc(-c2nn[n-]n2)c(N=NC[C@@H]2C(C)=CCC[C@@H]2C)o1 ZINC000824852042 608289243 /nfs/dbraw/zinc/28/92/43/608289243.db2.gz HSOFMHOATDLDPX-GXSJLCMTSA-N -1 1 301.354 2.553 20 30 DFEDMM C#CCCCNc1ccccc1Oc1ncccc1-c1nn[n-]n1 ZINC000823841169 608318763 /nfs/dbraw/zinc/31/87/63/608318763.db2.gz JQFSXYMPHYUYKT-UHFFFAOYSA-N -1 1 320.356 2.879 20 30 DFEDMM