smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C#N)ccc1OCC(=O)N[C@@H](C(=O)[O-])c1ccc(OC(F)F)cc1 ZINC000538515252 939280379 /nfs/dbraw/zinc/28/03/79/939280379.db2.gz PDIGOULLTTXBFG-QGZVFWFLSA-N -1 0 406.341 2.489 20 30 HEEDRM CC(C)(C)c1nc(C#N)c([N-]N=Cc2c(=O)n3ccccc3nc2N2CCOCC2)o1 ZINC000746498592 1078668973 /nfs/dbraw/zinc/66/89/73/1078668973.db2.gz XGGYCEKZWBKOIA-UHFFFAOYSA-N -1 0 421.461 2.134 20 30 HEEDRM C=CCNS(=O)(=O)c1cc(C(=O)N2[C@H](C(=O)[O-])C[C@@H]3CCCC[C@@H]32)ccc1F ZINC000746376510 1078883090 /nfs/dbraw/zinc/88/30/90/1078883090.db2.gz FUGMETNRNGYDOZ-RCBQFDQVSA-N -1 0 410.467 2.148 20 30 HEEDRM CC(C)(Oc1ccc(C#N)cc1)C(=O)[N-]S(=O)(=O)c1ccc(Br)cn1 ZINC000766361887 1078923697 /nfs/dbraw/zinc/92/36/97/1078923697.db2.gz WUUNNBBNIMWNKA-UHFFFAOYSA-N -1 0 424.276 2.378 20 30 HEEDRM CCCCOc1ccc(C([O-])=C(C#N)C(=O)N2CCS(=O)(=O)CC2)c(Cl)c1 ZINC000770862979 1079044335 /nfs/dbraw/zinc/04/43/35/1079044335.db2.gz CWJWALHGKWAOHL-OAHLLOKOSA-N -1 0 412.895 2.098 20 30 HEEDRM CN(c1ccccc1)S(=O)(=O)c1cccc(C([O-])=C(C#N)C(=O)c2nccn2C)c1 ZINC000770866919 1079046589 /nfs/dbraw/zinc/04/65/89/1079046589.db2.gz ZKSOFJXKDPUWMA-SFHVURJKSA-N -1 0 422.466 2.451 20 30 HEEDRM CC1CCN(S(=O)(=O)c2ccc(C([O-])=C(C#N)C(=O)c3nccn3C)cc2)CC1 ZINC000770868124 1079047008 /nfs/dbraw/zinc/04/70/08/1079047008.db2.gz CZHJYMLEOZKATH-QGZVFWFLSA-N -1 0 414.487 2.046 20 30 HEEDRM COc1ccccc1-n1c(C)nnc1SCC(=O)C(C#N)=C([O-])c1nccn1C ZINC000770872003 1079050592 /nfs/dbraw/zinc/05/05/92/1079050592.db2.gz QMNVZVUSPPDHKH-CYBMUJFWSA-N -1 0 410.459 2.002 20 30 HEEDRM CC(C)(C)OC(=O)N1CC[C@H](S(=O)(=O)[N-]C(=O)/C=C/c2ccccc2C#N)C1 ZINC000770891377 1079065117 /nfs/dbraw/zinc/06/51/17/1079065117.db2.gz BDUUYVSEEAIDGV-FDMDGMSGSA-N -1 0 405.476 2.027 20 30 HEEDRM Cc1ccc(-c2noc(CCC(=O)[N-]S(=O)(=O)CC3(C#N)CCC3)n2)cc1F ZINC000771073878 1079128169 /nfs/dbraw/zinc/12/81/69/1079128169.db2.gz HEIBUFZGVJOJFN-UHFFFAOYSA-N -1 0 406.439 2.257 20 30 HEEDRM N#CC1(CS(=O)(=O)[N-]C(=O)c2ccc(=O)n(Cc3ccccc3Cl)c2)CCC1 ZINC000771073074 1079128789 /nfs/dbraw/zinc/12/87/89/1079128789.db2.gz FFLKGTSGYYEBEO-UHFFFAOYSA-N -1 0 419.890 2.303 20 30 HEEDRM N#CC1(CS(=O)(=O)[N-]C(=O)c2ccc(Oc3ccc(C(N)=O)cc3)cc2)CCC1 ZINC000771074543 1079129174 /nfs/dbraw/zinc/12/91/74/1079129174.db2.gz MXDSVRHMWLMTLV-UHFFFAOYSA-N -1 0 413.455 2.331 20 30 HEEDRM Cc1nn(-c2ccccc2)c2nc(C(=O)[N-]S(=O)(=O)CC3(C#N)CCC3)ccc12 ZINC000771077790 1079130926 /nfs/dbraw/zinc/13/09/26/1079130926.db2.gz GAJKYDUSKHOALJ-UHFFFAOYSA-N -1 0 409.471 2.482 20 30 HEEDRM Cc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1 ZINC000771079687 1079133228 /nfs/dbraw/zinc/13/32/28/1079133228.db2.gz JOGJTTNLXLPLKY-QGZVFWFLSA-N -1 0 405.520 2.279 20 30 HEEDRM N#CC1(CS(=O)(=O)[N-]C(=O)c2cnn(-c3ccccn3)c2C(F)(F)F)CCC1 ZINC000771081031 1079134192 /nfs/dbraw/zinc/13/41/92/1079134192.db2.gz TYEBIOHJEHYLIV-UHFFFAOYSA-N -1 0 413.381 2.040 20 30 HEEDRM Cc1nn(CC(F)(F)F)c(C)c1[C@H](C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1 ZINC000771081265 1079134252 /nfs/dbraw/zinc/13/42/52/1079134252.db2.gz REGWPFDZTSDWFV-JTQLQIEISA-N -1 0 406.430 2.306 20 30 HEEDRM COc1ccc(CCNC(=O)C(C#N)=C([O-])c2cnn(C3CCOCC3)c2C)cc1 ZINC000766618875 1079205002 /nfs/dbraw/zinc/20/50/02/1079205002.db2.gz WDYOHNUYCKPZKO-IBGZPJMESA-N -1 0 410.474 2.233 20 30 HEEDRM C=CCn1c(=O)c2ccc(C(=O)NCC3(O)Cc4ccccc4C3)cc2[n-]c1=S ZINC000737985211 1075945737 /nfs/dbraw/zinc/94/57/37/1075945737.db2.gz VOAMGAVUFFVYTM-UHFFFAOYSA-N -1 0 407.495 2.131 20 30 HEEDRM COc1ccc(CCNC(=O)C(C#N)=C([O-])c2cccc(NC(=O)N(C)C)c2)cc1 ZINC000740535212 1076188722 /nfs/dbraw/zinc/18/87/22/1076188722.db2.gz LDFRMWZUXWLXHS-IBGZPJMESA-N -1 0 408.458 2.470 20 30 HEEDRM N#Cc1ccc(S(=O)(=O)[N-]C(=O)c2ccnc(-n3cccn3)c2)cc1C(F)(F)F ZINC000740524914 1076205599 /nfs/dbraw/zinc/20/55/99/1076205599.db2.gz HTZQPHVFLROPDN-UHFFFAOYSA-N -1 0 421.360 2.276 20 30 HEEDRM N#Cc1cnn(-c2ccccc2[N-]S(=O)(=O)c2ccc(N3CCOC3=O)cc2)c1N ZINC000740811050 1076260832 /nfs/dbraw/zinc/26/08/32/1076260832.db2.gz NGQQNPPRVZFZND-UHFFFAOYSA-N -1 0 424.442 2.084 20 30 HEEDRM Cc1c(NC(=O)C(C#N)=C([O-])c2ccnn2C(C)C)c(=O)n(-c2ccccc2)n1C ZINC000766258297 1076297851 /nfs/dbraw/zinc/29/78/51/1076297851.db2.gz HNCZGYUYSNSADQ-MRXNPFEDSA-N -1 0 406.446 2.223 20 30 HEEDRM CC(C)n1nccc1C([O-])=C(C#N)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000766261999 1076318549 /nfs/dbraw/zinc/31/85/49/1076318549.db2.gz RGXWMFWNECQFLF-QGZVFWFLSA-N -1 0 410.434 2.043 20 30 HEEDRM C[C@H](CC(=O)Nc1nc(C(C)(C)C)ns1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742627895 1076859144 /nfs/dbraw/zinc/85/91/44/1076859144.db2.gz LRBQRUAYEVJTNV-SNVBAGLBSA-N -1 0 407.521 2.291 20 30 HEEDRM C#CCCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000742790320 1076879471 /nfs/dbraw/zinc/87/94/71/1076879471.db2.gz AYXGQEFHNFZXRN-UHFFFAOYSA-N -1 0 400.456 2.402 20 30 HEEDRM CS(=O)(=O)CCOc1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000743268715 1077020368 /nfs/dbraw/zinc/02/03/68/1077020368.db2.gz HJNIVYVEJUKPAZ-UHFFFAOYSA-N -1 0 414.892 2.436 20 30 HEEDRM Cc1c(NC(=O)C(C#N)=C([O-])c2cc(C3CC3)n(C)n2)c(=O)n(-c2ccccc2)n1C ZINC000744031344 1077299447 /nfs/dbraw/zinc/29/94/47/1077299447.db2.gz LEIGNMHOLSXDMU-INIZCTEOSA-N -1 0 418.457 2.057 20 30 HEEDRM CC(C)C(=O)N(C)Cc1ccc(C(=O)[N-]S(=O)(=O)Cc2ccccc2C#N)cc1 ZINC000744006055 1077301748 /nfs/dbraw/zinc/30/17/48/1077301748.db2.gz DDEJRFQFWLVFKN-UHFFFAOYSA-N -1 0 413.499 2.432 20 30 HEEDRM COCCOCc1cc(C(=O)[N-]S(=O)(=O)Cc2ccc(C#N)cc2)ccc1F ZINC000744007299 1077302087 /nfs/dbraw/zinc/30/20/87/1077302087.db2.gz DYOJDDMFFZQDTB-UHFFFAOYSA-N -1 0 406.435 2.120 20 30 HEEDRM CC(=O)N[C@@H](CC(=O)[N-]S(=O)(=O)Cc1cccc(C#N)c1)c1ccc(F)cc1F ZINC000744089515 1077316868 /nfs/dbraw/zinc/31/68/68/1077316868.db2.gz YCICSXYWAPOIIJ-SFHVURJKSA-N -1 0 421.425 2.050 20 30 HEEDRM C=CCCOCC(=O)[N-]S(=O)(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1 ZINC000744261264 1077353731 /nfs/dbraw/zinc/35/37/31/1077353731.db2.gz VXNAJYLOVIQKBJ-UHFFFAOYSA-N -1 0 403.382 2.289 20 30 HEEDRM N#CC(C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2)=C([O-])c1scnc1Cl ZINC000744935682 1077658989 /nfs/dbraw/zinc/65/89/89/1077658989.db2.gz DAMGRZTWPKGTNO-SSDOTTSWSA-N -1 0 408.779 2.437 20 30 HEEDRM C#CCNS(=O)(=O)c1ccc(C(=O)Nc2cc(C(=O)[O-])ccc2OC(C)C)cc1 ZINC000766940653 1079529170 /nfs/dbraw/zinc/52/91/70/1079529170.db2.gz CKGFIJBNKRTWAK-UHFFFAOYSA-N -1 0 416.455 2.336 20 30 HEEDRM CCCc1c(C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2OC)[nH]c(C)c1C(C)=O ZINC000766987335 1079546162 /nfs/dbraw/zinc/54/61/62/1079546162.db2.gz WEJMYIAICWAGKY-UHFFFAOYSA-N -1 0 403.460 2.477 20 30 HEEDRM COc1cc(C#N)ccc1S(=O)(=O)[N-]C(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2 ZINC000766987024 1079547223 /nfs/dbraw/zinc/54/72/23/1079547223.db2.gz PJPHPXMIQOCIBK-JTQLQIEISA-N -1 0 417.468 2.118 20 30 HEEDRM COc1cc(C#N)ccc1S(=O)(=O)[N-]C(=O)c1ccc(N2CCC(C)CC2)nc1 ZINC000766991469 1079552751 /nfs/dbraw/zinc/55/27/51/1079552751.db2.gz XPAIBPLSRRRCEA-UHFFFAOYSA-N -1 0 414.487 2.317 20 30 HEEDRM COc1cc(C#N)ccc1S(=O)(=O)[N-]C(=O)[C@H](C)CC(=O)c1cccc(F)c1 ZINC000766975259 1079571142 /nfs/dbraw/zinc/57/11/42/1079571142.db2.gz HTHOSQQHIUPHAC-GFCCVEGCSA-N -1 0 404.419 2.420 20 30 HEEDRM COc1cc(C#N)ccc1S(=O)(=O)[N-]C(=O)c1cnn(-c2cccc(C)c2)c1C ZINC000766978084 1079573759 /nfs/dbraw/zinc/57/37/59/1079573759.db2.gz OGVZHZKXHZAGFX-UHFFFAOYSA-N -1 0 410.455 2.488 20 30 HEEDRM COc1cc(C#N)ccc1S(=O)(=O)[N-]C(=O)CCCNc1ccc([N+](=O)[O-])cc1 ZINC000766980460 1079576525 /nfs/dbraw/zinc/57/65/25/1079576525.db2.gz SFZSRQOSWAHERL-UHFFFAOYSA-N -1 0 418.431 2.172 20 30 HEEDRM COc1cc(C#N)ccc1S(=O)(=O)[N-]C(=O)c1c[nH]c2cc([N+](=O)[O-])ccc21 ZINC000766982611 1079577883 /nfs/dbraw/zinc/57/78/83/1079577883.db2.gz PDJYJEOTRFINJS-UHFFFAOYSA-N -1 0 400.372 2.075 20 30 HEEDRM COc1ccc(CCC(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2OC)cc1OC ZINC000766983123 1079578493 /nfs/dbraw/zinc/57/84/93/1079578493.db2.gz UNQVXTAEQGPIKQ-UHFFFAOYSA-N -1 0 404.444 2.022 20 30 HEEDRM CCCCCCC[C@]1(C)NC(=O)N([N-]S(=O)(=O)c2cn(CC(C)C)cn2)C1=O ZINC000767532049 1079924852 /nfs/dbraw/zinc/92/48/52/1079924852.db2.gz LZMSFNRGZQMRIB-SFHVURJKSA-N -1 0 413.544 2.403 20 30 HEEDRM CC[C@@]1(c2ccccc2)NC(=O)N([N-]S(=O)(=O)c2ccc(Cl)cc2C#N)C1=O ZINC000767550740 1079960107 /nfs/dbraw/zinc/96/01/07/1079960107.db2.gz RVVCIYCMCRKCIU-SFHVURJKSA-N -1 0 418.862 2.262 20 30 HEEDRM COC(=O)c1cc(S(=O)(=O)[N-]c2cc(C)n(CCC#N)n2)c(Cl)cc1F ZINC000768054374 1080296121 /nfs/dbraw/zinc/29/61/21/1080296121.db2.gz RQTBRROSIZECHF-UHFFFAOYSA-N -1 0 400.819 2.485 20 30 HEEDRM C#CCCCCC(=O)[N-]S(=O)(=O)c1cc(Br)cc(C(=O)OC)c1 ZINC000768143464 1080350846 /nfs/dbraw/zinc/35/08/46/1080350846.db2.gz GWYREHNKHWDIPF-UHFFFAOYSA-N -1 0 402.266 2.234 20 30 HEEDRM CC#CCCCC(=O)[N-]S(=O)(=O)c1cc(Br)cc(C(=O)OC)c1 ZINC000768146997 1080355030 /nfs/dbraw/zinc/35/50/30/1080355030.db2.gz SLSAZDJKYPBFLS-UHFFFAOYSA-N -1 0 402.266 2.234 20 30 HEEDRM N#Cc1ccc(S(=O)(=O)[N-]C(=O)CCCOc2ccc3c(c2)NC(=O)CC3)cc1 ZINC000786259990 1080498901 /nfs/dbraw/zinc/49/89/01/1080498901.db2.gz DCVSSBDAJILHIS-UHFFFAOYSA-N -1 0 413.455 2.107 20 30 HEEDRM C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)Cc2cccc(C#N)c2)CCN1C(=O)OC(C)(C)C ZINC000786451210 1080635285 /nfs/dbraw/zinc/63/52/85/1080635285.db2.gz GJPHINKOTKKPIL-CZUORRHYSA-N -1 0 407.492 2.150 20 30 HEEDRM Cc1cccc(CNC(=O)C(C#N)=C([O-])c2ccc3c(c2)nc2n(c3=O)CCC2)c1 ZINC000786540750 1080653105 /nfs/dbraw/zinc/65/31/05/1080653105.db2.gz JSOHGKBVXFWOLI-SFHVURJKSA-N -1 0 400.438 2.290 20 30 HEEDRM Cc1cccc(CNC(=O)C(C#N)=C([O-])c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1 ZINC000786544684 1080677620 /nfs/dbraw/zinc/67/76/20/1080677620.db2.gz XVQRMRUNTBZQJT-INIZCTEOSA-N -1 0 404.386 2.123 20 30 HEEDRM Cc1ccc(C([O-])=C(C#N)C(=O)NCc2ccc(F)c(F)c2)cc1S(C)(=O)=O ZINC000786564992 1080691509 /nfs/dbraw/zinc/69/15/09/1080691509.db2.gz PLHRIWOBWHEENE-CQSZACIVSA-N -1 0 406.410 2.316 20 30 HEEDRM CCOC(=O)c1cnc(C)c(C([O-])=C(C#N)C(=O)NCc2ccc(F)cc2F)c1 ZINC000786564394 1080691610 /nfs/dbraw/zinc/69/16/10/1080691610.db2.gz RCRBHGYWHDEKRQ-MRXNPFEDSA-N -1 0 401.369 2.484 20 30 HEEDRM N#CC(C(=O)NCc1ccc(F)c(F)c1)=C([O-])c1ccnc(O[C@@H]2CCOC2)c1 ZINC000786569230 1080694267 /nfs/dbraw/zinc/69/42/67/1080694267.db2.gz DNXVNQMAXNDPEB-CABCVRRESA-N -1 0 401.369 2.166 20 30 HEEDRM COC(=O)COc1cccc(C([O-])=C(C#N)C(=O)NCc2ccc(F)c(F)c2)c1 ZINC000786570256 1080694931 /nfs/dbraw/zinc/69/49/31/1080694931.db2.gz RDKHEPVBJFBERE-OAHLLOKOSA-N -1 0 402.353 2.155 20 30 HEEDRM COc1cc(C([O-])=C(C#N)C(=O)NCc2ccc(F)c(F)c2)cc2c1OCCO2 ZINC000786569659 1080696226 /nfs/dbraw/zinc/69/62/26/1080696226.db2.gz LHRABBQPGXSAOY-CYBMUJFWSA-N -1 0 402.353 2.383 20 30 HEEDRM COCCCOc1ccc(C([O-])=C(C#N)C(=O)NCc2ccc(F)c(F)c2)cn1 ZINC000786571592 1080697064 /nfs/dbraw/zinc/69/70/64/1080697064.db2.gz RELSTTUPJCAVQG-OAHLLOKOSA-N -1 0 403.385 2.414 20 30 HEEDRM Cn1ncnc1COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2OCC#N)cc1 ZINC000746598568 1080760877 /nfs/dbraw/zinc/76/08/77/1080760877.db2.gz IDVMMNJVCGGUQE-UHFFFAOYSA-N -1 0 417.422 2.236 20 30 HEEDRM C#CCOc1cc(F)ccc1[N-]S(=O)(=O)c1ccc(OCc2ncnn2C)cc1 ZINC000746599477 1080788074 /nfs/dbraw/zinc/78/80/74/1080788074.db2.gz YYDBBXIFDDKNBC-UHFFFAOYSA-N -1 0 416.434 2.346 20 30 HEEDRM N#Cc1ccc(CS(=O)(=O)[N-]C(=O)[C@@H]2CCCN2Cc2ccc(F)cc2)cc1 ZINC000768775567 1080791231 /nfs/dbraw/zinc/79/12/31/1080791231.db2.gz BJDUCVKYPNPAGO-IBGZPJMESA-N -1 0 401.463 2.308 20 30 HEEDRM N#Cc1ccc(CS(=O)(=O)[N-]C(=O)[C@H]2CCCN2Cc2ccc(F)cc2)cc1 ZINC000768775571 1080791574 /nfs/dbraw/zinc/79/15/74/1080791574.db2.gz BJDUCVKYPNPAGO-LJQANCHMSA-N -1 0 401.463 2.308 20 30 HEEDRM COC(=O)NCCc1ccc(S(=O)(=O)[N-]C(=O)/C=C/c2ccccc2C#N)s1 ZINC000787018695 1080948767 /nfs/dbraw/zinc/94/87/67/1080948767.db2.gz RFVKZMIHROKKFA-SOFGYWHQSA-N -1 0 419.484 2.037 20 30 HEEDRM COC(=O)NCCc1ccc(S(=O)(=O)[N-]C(=O)/C=C\c2ccccc2C#N)s1 ZINC000787018698 1080948799 /nfs/dbraw/zinc/94/87/99/1080948799.db2.gz RFVKZMIHROKKFA-VURMDHGXSA-N -1 0 419.484 2.037 20 30 HEEDRM 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NSQBIQHJYIUETC-UHFFFAOYSA-N -1 0 418.471 2.268 20 30 HEEDRM CCOc1ccc(-n2ncc(C([O-])=C(C#N)C(=O)NCc3cccc(C)c3)c2C)nn1 ZINC000786539337 1080652500 /nfs/dbraw/zinc/65/25/00/1080652500.db2.gz DZGWIEWVAKGQRA-QGZVFWFLSA-N -1 0 418.457 2.317 20 30 HEEDRM N#CC(C(=O)NCc1ccc(F)cc1F)=C([O-])c1ccc2c(c1)nc1n(c2=O)CCC1 ZINC000786554027 1080683247 /nfs/dbraw/zinc/68/32/47/1080683247.db2.gz KAHZJYBAKQEPDC-INIZCTEOSA-N -1 0 422.391 2.260 20 30 HEEDRM Cc1ccc(S(C)(=O)=O)cc1C([O-])=C(C#N)C(=O)NCc1ccc(F)c(F)c1 ZINC000786566158 1080692151 /nfs/dbraw/zinc/69/21/51/1080692151.db2.gz WGSOYWHVOCPLRD-HNNXBMFYSA-N -1 0 406.410 2.316 20 30 HEEDRM Cc1cn(-c2c(F)cccc2F)nc1C(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000786924589 1080876662 /nfs/dbraw/zinc/87/66/62/1080876662.db2.gz BLIHAAFKWKDHQA-UHFFFAOYSA-N -1 0 402.382 2.449 20 30 HEEDRM Cc1c(NC(=O)C(C#N)=C([O-])c2cnn(C(C)C)c2)c(=O)n(-c2ccccc2)n1C ZINC000786928901 1080897579 /nfs/dbraw/zinc/89/75/79/1080897579.db2.gz GZHBTAWASOKAOE-QGZVFWFLSA-N -1 0 406.446 2.223 20 30 HEEDRM CC[C@@H](NC(=O)C(C#N)=C([O-])c1ccc(OCC(N)=O)c(OC)c1)c1ccccc1 ZINC000787031233 1080957336 /nfs/dbraw/zinc/95/73/36/1080957336.db2.gz LBDURPWIEIPLJK-IAGOWNOFSA-N -1 0 409.442 2.149 20 30 HEEDRM N#CC(C(=O)NCc1ccc([N+](=O)[O-])cc1)=C([O-])c1cn(-c2cccc(Cl)c2)nn1 ZINC000787065261 1080976103 /nfs/dbraw/zinc/97/61/03/1080976103.db2.gz PXYRABRCUJCSRQ-INIZCTEOSA-N -1 0 424.804 2.468 20 30 HEEDRM Cc1cccc(-n2cc(C([O-])=C(C#N)C(=O)NCc3ccc([N+](=O)[O-])cc3)nn2)c1 ZINC000787053020 1080995557 /nfs/dbraw/zinc/99/55/57/1080995557.db2.gz PKGLFALIAZOTGY-KRWDZBQOSA-N -1 0 404.386 2.123 20 30 HEEDRM Cc1nc(-c2ncccn2)sc1C([O-])=C(C#N)C(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000787059791 1081000508 /nfs/dbraw/zinc/00/05/08/1081000508.db2.gz HKACMDFGYCEVDC-AWEZNQCLSA-N -1 0 422.426 2.456 20 30 HEEDRM CN(Cc1ccccc1)C(=O)C(C#N)=C([O-])c1ccc2c(c1)nc1n(c2=O)CCC1 ZINC000787061120 1081001829 /nfs/dbraw/zinc/00/18/29/1081001829.db2.gz QIIRGLWXJAGBNZ-GOSISDBHSA-N -1 0 400.438 2.324 20 30 HEEDRM C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc2[n-]c(=S)oc2c1 ZINC000769240619 1081012724 /nfs/dbraw/zinc/01/27/24/1081012724.db2.gz HVLBTTRTUJUUTP-SNVBAGLBSA-N -1 0 402.457 2.294 20 30 HEEDRM C=C(C)COCCNC(=O)N[C@@H](C(=O)[O-])c1ccc(OC)c(Br)c1 ZINC000518060122 939249702 /nfs/dbraw/zinc/24/97/02/939249702.db2.gz SYGWWKAYFHDLGG-CQSZACIVSA-N -1 0 401.257 2.475 20 30 HEEDRM C#C[C@@H](C)N(C)C(=O)c1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2OC)cc1 ZINC000769655651 1078491779 /nfs/dbraw/zinc/49/17/79/1078491779.db2.gz DURCYOQTDIZLIV-CYBMUJFWSA-N -1 0 417.443 2.498 20 30 HEEDRM Cc1csc(C(C#N)=C([O-])COC(=O)[C@@H](c2ccccc2F)N2CCOCC2)n1 ZINC000745495330 1078508222 /nfs/dbraw/zinc/50/82/22/1078508222.db2.gz GZQGICWRDPXCGZ-MAUKXSAKSA-N -1 0 417.462 2.384 20 30 HEEDRM C=CCN1C(=O)c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(C)cc3F)cc2C1=O ZINC000745965769 1078710457 /nfs/dbraw/zinc/71/04/57/1078710457.db2.gz WXUGXVRZLOIIGN-UHFFFAOYSA-N -1 0 402.403 2.035 20 30 HEEDRM CCOc1cccnc1C(=O)[N-]S(=O)(=O)c1cc(Br)cc(C#N)c1 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/nfs/dbraw/zinc/06/71/06/1079067106.db2.gz MUBSEHWQXJNYDB-UHFFFAOYSA-N -1 0 422.260 2.417 20 30 HEEDRM C=CCOc1ccc(C(=O)[N-]S(=O)(=O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc1 ZINC000770892782 1079067561 /nfs/dbraw/zinc/06/75/61/1079067561.db2.gz ZVEGJFQTUYBHLJ-INIZCTEOSA-N -1 0 410.492 2.320 20 30 HEEDRM N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)CCC1 ZINC000771073054 1079128694 /nfs/dbraw/zinc/12/86/94/1079128694.db2.gz DOSWPRPTKHSNFG-HNNXBMFYSA-N -1 0 404.492 2.070 20 30 HEEDRM N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)CCC1 ZINC000771073055 1079128777 /nfs/dbraw/zinc/12/87/77/1079128777.db2.gz DOSWPRPTKHSNFG-OAHLLOKOSA-N -1 0 404.492 2.070 20 30 HEEDRM CC[C@@H](C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1 ZINC000771077477 1079131567 /nfs/dbraw/zinc/13/15/67/1079131567.db2.gz FIGDEBAPNQIMDQ-CRAIPNDOSA-N -1 0 417.531 2.126 20 30 HEEDRM COc1ccc(Br)cc1CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1 ZINC000771076890 1079131621 /nfs/dbraw/zinc/13/16/21/1079131621.db2.gz 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COC(=O)c1c(OC)ccc(S(=O)(=O)[N-]c2ccc(F)cc2OCC#N)c1OC ZINC000771606653 1079394756 /nfs/dbraw/zinc/39/47/56/1079394756.db2.gz SHRNITVCNBIUPD-UHFFFAOYSA-N -1 0 424.406 2.333 20 30 HEEDRM COc1ccc(S(=O)(=O)[N-]C(=O)C(C)(C)Oc2ccc(C#N)cc2)cc1OC ZINC000766233436 1075952773 /nfs/dbraw/zinc/95/27/73/1075952773.db2.gz OPZPROMOWDDAHF-UHFFFAOYSA-N -1 0 404.444 2.238 20 30 HEEDRM Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)[N-]S(=O)(=O)[C@H](C)c1ccccc1 ZINC000737346498 1076022972 /nfs/dbraw/zinc/02/29/72/1076022972.db2.gz BOXXXTZJHDHTPL-OAHLLOKOSA-N -1 0 411.487 2.358 20 30 HEEDRM COc1ccc(CCNC(=O)C(C#N)=C([O-])c2cnn(-c3ccc(F)cc3)n2)cc1 ZINC000739154119 1076050457 /nfs/dbraw/zinc/05/04/57/1076050457.db2.gz BZVZMQMFXHKXIR-GOSISDBHSA-N -1 0 407.405 2.096 20 30 HEEDRM COc1ccc(CCNC(=O)C(C#N)=C([O-])c2ccnc(N3CCCCC3)n2)cc1 ZINC000740535922 1076188396 /nfs/dbraw/zinc/18/83/96/1076188396.db2.gz PYWRZBFWUMSWFW-SFHVURJKSA-N -1 0 407.474 2.157 20 30 HEEDRM C#CCOc1ccc(F)cc1[N-]S(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1 ZINC000741657428 1076579221 /nfs/dbraw/zinc/57/92/21/1076579221.db2.gz QIZZVEYFGVDUKR-UHFFFAOYSA-N -1 0 418.446 2.111 20 30 HEEDRM C=CCn1c(=O)c2ccc(C(=O)NCCNC(=O)OC(C)(C)C)cc2[n-]c1=S ZINC000742830532 1076887193 /nfs/dbraw/zinc/88/71/93/1076887193.db2.gz PFTJXOYDENIXTB-UHFFFAOYSA-N -1 0 404.492 2.126 20 30 HEEDRM N#Cc1ccc([C@@H]2NC(=S)N[C@](O)(C(F)(F)F)C2=C([O-])c2cccs2)o1 ZINC000743744602 1077099669 /nfs/dbraw/zinc/09/96/69/1077099669.db2.gz RMLRZXSXLXDBAB-UHIISALHSA-N -1 0 401.391 2.482 20 30 HEEDRM C#CCOc1ccc(C([O-])=C(C#N)C(=O)NCCc2ccc(OC)c(OC)c2)cc1 ZINC000744030895 1077298111 /nfs/dbraw/zinc/29/81/11/1077298111.db2.gz NULCAHNBWCRYSW-IBGZPJMESA-N -1 0 406.438 2.397 20 30 HEEDRM CC(=O)N[C@H](CC(=O)[N-]S(=O)(=O)Cc1ccccc1C#N)c1ccc(F)cc1F ZINC000744007826 1077301743 /nfs/dbraw/zinc/30/17/43/1077301743.db2.gz UNDDIUNUXVEIHS-GOSISDBHSA-N -1 0 421.425 2.050 20 30 HEEDRM COc1ccc(Br)cc1CC(=O)[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000744014503 1077306319 /nfs/dbraw/zinc/30/63/19/1077306319.db2.gz 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COc1cc(C#N)ccc1S(=O)(=O)[N-]C(=O)[C@@H](C)Sc1ccc([N+](=O)[O-])cc1 ZINC000766979674 1079574852 /nfs/dbraw/zinc/57/48/52/1079574852.db2.gz HTZYKFCNLBWISO-LLVKDONJSA-N -1 0 421.456 2.461 20 30 HEEDRM CC(C)([N-]C(=O)C(F)(F)F)C(=O)N1CCN(c2ccc(C#N)cc2Cl)CC1 ZINC000767112747 1079665680 /nfs/dbraw/zinc/66/56/80/1079665680.db2.gz WVEBEXYTUKKCHG-UHFFFAOYSA-N -1 0 402.804 2.317 20 30 HEEDRM COc1cc(S(=O)(=O)[N-]c2ccccc2-n2ncc(C#N)c2N)cnc1Cl ZINC000767450732 1079877948 /nfs/dbraw/zinc/87/79/48/1079877948.db2.gz OKJZMXLSMAIMOS-UHFFFAOYSA-N -1 0 404.839 2.184 20 30 HEEDRM CCCCCCC[C@@]1(C)NC(=O)N([N-]S(=O)(=O)c2cc(Cl)cnc2N)C1=O ZINC000767531672 1079925600 /nfs/dbraw/zinc/92/56/00/1079925600.db2.gz HURADONJMFJNGK-MRXNPFEDSA-N -1 0 417.919 2.182 20 30 HEEDRM C=CCC[C@H](C(=O)[N-]S(=O)(=O)c1ccc2c(c1)C(=O)N(C)C2=O)c1ccccc1 ZINC000785968711 1080326250 /nfs/dbraw/zinc/32/62/50/1080326250.db2.gz ZFYMXLTYJPXIAF-INIZCTEOSA-N -1 0 412.467 2.467 20 30 HEEDRM 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ZINC000766979752 1079574816 /nfs/dbraw/zinc/57/48/16/1079574816.db2.gz KCUIQYWPSJWUBN-BLLLJJGKSA-N -1 0 413.455 2.280 20 30 HEEDRM COc1cc(C#N)ccc1S(=O)(=O)[N-]C(=O)c1cc(C)n(-c2cc(C)on2)c1C ZINC000766980353 1079576555 /nfs/dbraw/zinc/57/65/55/1079576555.db2.gz REVUSSRLUNUXJE-UHFFFAOYSA-N -1 0 414.443 2.390 20 30 HEEDRM COc1cc(C#N)ccc1S(=O)(=O)[N-]C(=O)c1cc(NC(C)=O)ccc1Cl ZINC000766986017 1079581673 /nfs/dbraw/zinc/58/16/73/1079581673.db2.gz LSPQLLUXLUQACQ-UHFFFAOYSA-N -1 0 407.835 2.297 20 30 HEEDRM C=CCNS(=O)(=O)c1cc(C(=O)N2CCc3ccccc3[C@H]2C(=O)[O-])ccc1F ZINC000767041713 1079625964 /nfs/dbraw/zinc/62/59/64/1079625964.db2.gz QEISNZKVZMMNRX-SFHVURJKSA-N -1 0 418.446 2.114 20 30 HEEDRM COc1ccc(C#N)cc1COC(=O)c1cc([N-]S(C)(=O)=O)c(OC)c(OC)c1 ZINC000772276698 1079807366 /nfs/dbraw/zinc/80/73/66/1079807366.db2.gz DIZFXRAPTWBHFF-UHFFFAOYSA-N -1 0 420.443 2.313 20 30 HEEDRM Cc1c(Br)cc(S(C)(=O)=O)cc1C([O-])=C(C#N)C(=O)N1CCCC1 ZINC000767433187 1079861027 /nfs/dbraw/zinc/86/10/27/1079861027.db2.gz RRKCDCQKAHSQIT-CYBMUJFWSA-N -1 0 413.293 2.106 20 30 HEEDRM CCCCCCC[C@]1(C)NC(=O)N([N-]S(=O)(=O)c2c(C)nn(CC)c2C)C1=O ZINC000767531842 1079925607 /nfs/dbraw/zinc/92/56/07/1079925607.db2.gz IXWRIXLEQGPZEE-SFHVURJKSA-N -1 0 413.544 2.384 20 30 HEEDRM CC[C@@]1(c2ccccc2)NC(=O)N([N-]S(=O)(=O)c2ccc(Cl)c(C#N)c2)C1=O ZINC000767551596 1079961409 /nfs/dbraw/zinc/96/14/09/1079961409.db2.gz UYDBKJAMHUWQGZ-SFHVURJKSA-N -1 0 418.862 2.262 20 30 HEEDRM CC[C@@]1(c2ccccc2)NC(=O)N([N-]S(=O)(=O)c2ccc(C#N)cc2Cl)C1=O ZINC000767551624 1079961583 /nfs/dbraw/zinc/96/15/83/1079961583.db2.gz VDAIEPMFUARSRO-SFHVURJKSA-N -1 0 418.862 2.262 20 30 HEEDRM CCOc1ccc(-n2nnc3cnc([N-]c4c(C#N)cnn4C(=O)OC)nc32)cc1 ZINC001169970776 1080011067 /nfs/dbraw/zinc/01/10/67/1080011067.db2.gz KXUWQDDOOCXSMG-UHFFFAOYSA-N -1 0 405.378 2.035 20 30 HEEDRM C#CCOC(=O)c1cc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2OC)ccc1F ZINC000785508010 1080026951 /nfs/dbraw/zinc/02/69/51/1080026951.db2.gz KSRSDCVMZLFXSX-UHFFFAOYSA-N -1 0 408.363 2.333 20 30 HEEDRM N#Cc1cccc(S(=O)(=O)[N-]C(=O)c2cccc(COC3CCOCC3)c2)c1 ZINC000768166384 1080380414 /nfs/dbraw/zinc/38/04/14/1080380414.db2.gz OHBGLSVCGMKJJF-UHFFFAOYSA-N -1 0 400.456 2.373 20 30 HEEDRM C=CCn1c(=O)c2ccc(C(=O)N3CCS[C@H]4COCC[C@H]43)cc2[n-]c1=S ZINC000768378555 1080533321 /nfs/dbraw/zinc/53/33/21/1080533321.db2.gz LQDMVYAZYKQKBX-CVEARBPZSA-N -1 0 403.529 2.218 20 30 HEEDRM COCCCNC(=O)C(C#N)=C([O-])c1nnn(Cc2ccc(C(F)(F)F)cc2)c1C ZINC000786296944 1080540714 /nfs/dbraw/zinc/54/07/14/1080540714.db2.gz LYXIDKCXSKWODH-OAHLLOKOSA-N -1 0 423.395 2.129 20 30 HEEDRM CCn1c(=O)[nH]c2cc(C([O-])=C(C#N)C(=O)NCc3cccc(Cl)c3)ccc2c1=O ZINC000786541077 1080653069 /nfs/dbraw/zinc/65/30/69/1080653069.db2.gz VUCPRHSJQKYTQV-INIZCTEOSA-N -1 0 424.844 2.414 20 30 HEEDRM Cc1cc(C([O-])=C(C#N)C(=O)NCc2ccc(F)cc2F)ccc1N1CCNC1=O ZINC000786554728 1080684138 /nfs/dbraw/zinc/68/41/38/1080684138.db2.gz NULAYAZZLRUTNR-INIZCTEOSA-N -1 0 412.396 2.442 20 30 HEEDRM Cc1c(C([O-])=C(C#N)C(=O)NCc2ccc(F)cc2F)cnn1C1CCOCC1 ZINC000786555549 1080684609 /nfs/dbraw/zinc/68/46/09/1080684609.db2.gz VMJHIJBLVKCJGY-INIZCTEOSA-N -1 0 402.401 2.460 20 30 HEEDRM CCS(=O)(=O)c1cccc(C([O-])=C(C#N)C(=O)NCc2ccc(F)cc2F)c1 ZINC000786559203 1080686506 /nfs/dbraw/zinc/68/65/06/1080686506.db2.gz GMAFBLCKIHBQKJ-MRXNPFEDSA-N -1 0 406.410 2.397 20 30 HEEDRM N#CC(C(=O)NCc1ccc(F)cc1F)=C([O-])c1cn(Cc2cccc(F)c2)nn1 ZINC000786560328 1080687117 /nfs/dbraw/zinc/68/71/17/1080687117.db2.gz BOCHMDJTVOIUAP-INIZCTEOSA-N -1 0 413.359 2.383 20 30 HEEDRM N#CC(C(=O)NCc1ccc(F)c(F)c1)=C([O-])c1ccc2c(c1)nc1n(c2=O)CCC1 ZINC000786563915 1080690659 /nfs/dbraw/zinc/69/06/59/1080690659.db2.gz KPNSKFXTYOMYCJ-OAHLLOKOSA-N -1 0 422.391 2.260 20 30 HEEDRM N#Cc1cccc(CS(=O)(=O)[N-]C(=O)[C@@H]2CCCN2Cc2ccc(F)cc2)c1 ZINC000768788459 1080798126 /nfs/dbraw/zinc/79/81/26/1080798126.db2.gz GJHCQBUAAGYEQH-IBGZPJMESA-N -1 0 401.463 2.308 20 30 HEEDRM CC[C@@H](NC(=O)C(C#N)=C([O-])c1ccc(OCC(N)=O)c(OC)c1)c1ccccc1 ZINC000787031232 1080957154 /nfs/dbraw/zinc/95/71/54/1080957154.db2.gz LBDURPWIEIPLJK-DLBZAZTESA-N -1 0 409.442 2.149 20 30 HEEDRM CC[C@@H](NC(=O)C(C#N)=C([O-])c1ccc(S(=O)(=O)N(C)C)o1)c1ccccc1 ZINC000787046234 1080969673 /nfs/dbraw/zinc/96/96/73/1080969673.db2.gz ODQZGVXMZCMRRT-HUUCEWRRSA-N -1 0 403.460 2.120 20 30 HEEDRM Cc1c(C([O-])=C(C#N)C(=O)NCc2ccc([N+](=O)[O-])cc2)cnn1C1CCOCC1 ZINC000787053779 1080973890 /nfs/dbraw/zinc/97/38/90/1080973890.db2.gz SBRLKQCGLYUFFU-QGZVFWFLSA-N -1 0 411.418 2.090 20 30 HEEDRM N#CC(C(=O)NCc1ccc([N+](=O)[O-])cc1)=C([O-])c1cn(-c2cccc(Cl)c2)nn1 ZINC000787065262 1080976024 /nfs/dbraw/zinc/97/60/24/1080976024.db2.gz PXYRABRCUJCSRQ-MRXNPFEDSA-N -1 0 424.804 2.468 20 30 HEEDRM CN(Cc1ccccc1)C(=O)C(C#N)=C([O-])c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000787075302 1080980193 /nfs/dbraw/zinc/98/01/93/1080980193.db2.gz WUXYKDHGHWTXMD-LJQANCHMSA-N -1 0 422.441 2.412 20 30 HEEDRM CCS(=O)(=O)c1ccc(C([O-])=C(C#N)C(=O)NCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000787062713 1081002310 /nfs/dbraw/zinc/00/23/10/1081002310.db2.gz ICLYZJGVQWCLKK-KRWDZBQOSA-N -1 0 415.427 2.027 20 30 HEEDRM