smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[nH]c2ccccc2c1C([O-])=C(C#N)C(=O)Cc1ccc(OC(F)F)cc1 ZINC000121088375 823116073 /nfs/dbraw/zinc/11/60/73/823116073.db2.gz FXEDQEBMMRSOBY-INIZCTEOSA-N -1 0 382.366 4.212 20 30 GIEDRM Cc1csc(C(C#N)=C([O-])c2ccn(-c3cccc(C(F)(F)F)c3)n2)n1 ZINC000121506159 823196595 /nfs/dbraw/zinc/19/65/95/823196595.db2.gz GOQKODTUQKKLMP-ZDUSSCGKSA-N -1 0 376.363 4.146 20 30 GIEDRM Cc1cc(F)c(S(=O)(=O)[N-]c2ccccc2SC[C@H](C)C#N)cc1F ZINC000121633881 823219995 /nfs/dbraw/zinc/21/99/95/823219995.db2.gz QNLZFZOMFHWSGX-LLVKDONJSA-N -1 0 382.457 4.326 20 30 GIEDRM Cc1nc([N-]S(=O)(=O)c2ccc(C#N)cc2)sc1Cc1ccc(C)cc1 ZINC000409532012 823243275 /nfs/dbraw/zinc/24/32/75/823243275.db2.gz BNTADRLTKSLNCB-UHFFFAOYSA-N -1 0 383.498 4.023 20 30 GIEDRM N#CC(=C([O-])c1cnn(-c2ccc(F)cc2)n1)c1nc(-c2ccccc2)cs1 ZINC000121814721 823256501 /nfs/dbraw/zinc/25/65/01/823256501.db2.gz DTAMYAAFEYBLHN-INIZCTEOSA-N -1 0 389.415 4.020 20 30 GIEDRM N#Cc1cccc(S(=O)(=O)[N-]c2nc3c(s2)C[C@H](c2ccccc2)CC3)c1 ZINC000409576091 823252935 /nfs/dbraw/zinc/25/29/35/823252935.db2.gz UJAHENCIQBPDGV-MRXNPFEDSA-N -1 0 395.509 4.088 20 30 GIEDRM CSc1[n-]c(=O)c(C(=O)N[C@@H]2CC[C@H](c3cccc(Cl)c3)C2)cc1C#N ZINC000572095491 823282672 /nfs/dbraw/zinc/28/26/72/823282672.db2.gz BSTRAUAQYAAUCC-SWLSCSKDSA-N -1 0 387.892 4.100 20 30 GIEDRM C=CCOc1ccccc1/C=C1/SC(=S)N(c2cccc(C(=O)[O-])c2)C1=O ZINC000006856107 817720005 /nfs/dbraw/zinc/72/00/05/817720005.db2.gz VLXNLYFOSIENSG-SFQUDFHCSA-N -1 0 397.477 4.355 20 30 GIEDRM COC(=O)Cc1cccc(C([O-])=C(C#N)c2nc3cc(Cl)ccc3s2)c1 ZINC000188706544 823289754 /nfs/dbraw/zinc/28/97/54/823289754.db2.gz GIUAQJNOBVADEQ-AWEZNQCLSA-N -1 0 384.844 4.155 20 30 GIEDRM COc1ccc(-c2csc(C(C#N)=C([O-])c3cccc(F)c3C#N)n2)cc1 ZINC000188760940 823299263 /nfs/dbraw/zinc/29/92/63/823299263.db2.gz QTAHCRSZUHWFBT-INIZCTEOSA-N -1 0 377.400 4.320 20 30 GIEDRM COc1ccc(-c2nc(C([O-])=C(C#N)c3nc4ccccc4n3C)cs2)cc1 ZINC000122199739 823320582 /nfs/dbraw/zinc/32/05/82/823320582.db2.gz CXIYRFKCXRRFBF-HNNXBMFYSA-N -1 0 388.452 4.195 20 30 GIEDRM O=C([O-])COc1cccc(C(=O)/C=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1 ZINC000013357695 818210720 /nfs/dbraw/zinc/21/07/20/818210720.db2.gz HUTYZFIBHCXERT-VQHVLOKHSA-N -1 0 393.351 4.214 20 30 GIEDRM COc1ccccc1-c1nc(C([O-])=C(C#N)c2nc3ccccc3o2)cs1 ZINC000057744709 823327220 /nfs/dbraw/zinc/32/72/20/823327220.db2.gz ZZBHDVQPILVNKN-CYBMUJFWSA-N -1 0 375.409 4.450 20 30 GIEDRM CC(C)OC(=O)C[C@H](/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-])c1ccccc1 ZINC000016937038 818489198 /nfs/dbraw/zinc/48/91/98/818489198.db2.gz PVWACXPHDQZKRO-XYHOIZSOSA-N -1 0 390.823 4.456 20 30 GIEDRM O=C(Cc1c(F)cccc1Cl)[N-]S(=O)(=O)C1=Cc2ccccc2CC1 ZINC000058035568 823356687 /nfs/dbraw/zinc/35/66/87/823356687.db2.gz YODLMYAASUYEIN-UHFFFAOYSA-N -1 0 379.840 4.295 20 30 GIEDRM O=C(CCCOc1ccccc1F)[N-]S(=O)(=O)C1=Cc2ccccc2CC1 ZINC000058042755 823357278 /nfs/dbraw/zinc/35/72/78/823357278.db2.gz RJLQWGLFFCKKFW-UHFFFAOYSA-N -1 0 389.448 4.258 20 30 GIEDRM O=C(CCCOCCc1ccccc1)[N-]S(=O)(=O)C1=Cc2ccccc2CC1 ZINC000058041634 823357298 /nfs/dbraw/zinc/35/72/98/823357298.db2.gz NGRAPINQSPOSLL-UHFFFAOYSA-N -1 0 399.512 4.300 20 30 GIEDRM Cc1cccc(OCCCCC(=O)[N-]S(=O)(=O)Cc2ccc(Cl)nc2)c1 ZINC000058154260 823365341 /nfs/dbraw/zinc/36/53/41/823365341.db2.gz FTOOLXYNJUHQHF-UHFFFAOYSA-N -1 0 396.896 4.079 20 30 GIEDRM N#Cc1ccccc1S(=O)(=O)[N-]c1cccc(NC(=O)Nc2ccccc2)c1 ZINC000023399762 818933708 /nfs/dbraw/zinc/93/37/08/818933708.db2.gz KPIVUQOXZXKEBH-UHFFFAOYSA-N -1 0 392.440 4.003 20 30 GIEDRM Cc1ccc(SCc2cccc(C(=O)Nc3nc(C#N)c(C#N)[n-]3)c2)c(C)c1 ZINC000026274892 820077655 /nfs/dbraw/zinc/07/76/55/820077655.db2.gz NUSFVEDBHIJNNM-UHFFFAOYSA-N -1 0 387.468 4.315 20 30 GIEDRM COc1cc(/C=C/C(=O)c2cc(Cl)sc2Cl)ccc1OCC(=O)[O-] ZINC000026764798 820141155 /nfs/dbraw/zinc/14/11/55/820141155.db2.gz CAIUYRPXHXDKFN-DUXPYHPUSA-N -1 0 387.240 4.423 20 30 GIEDRM CC(C)c1cc(C([O-])=C(C#N)c2nc(-c3ccc(C#N)cc3)cs2)nn1C ZINC000177611517 823500920 /nfs/dbraw/zinc/50/09/20/823500920.db2.gz ICRGTURHZJCWAQ-HNNXBMFYSA-N -1 0 375.457 4.029 20 30 GIEDRM CCCCN1C(=O)c2ccc(C([O-])=C(C#N)c3nc(C(C)C)cs3)cc2C1=O ZINC000177765936 823522741 /nfs/dbraw/zinc/52/27/41/823522741.db2.gz UPECMZZWSVGKJK-MRXNPFEDSA-N -1 0 395.484 4.153 20 30 GIEDRM CCOc1cn(-c2ccccc2)nc1C([O-])=C(C#N)c1nc(C(C)C)cs1 ZINC000177768979 823523409 /nfs/dbraw/zinc/52/34/09/823523409.db2.gz BRGOEWUPUSLNMN-HNNXBMFYSA-N -1 0 380.473 4.341 20 30 GIEDRM CCc1c(C([O-])=C(C#N)c2ccc(C(F)(F)F)cn2)cnn1Cc1ccccc1 ZINC000123650036 823529328 /nfs/dbraw/zinc/52/93/28/823529328.db2.gz MVUTWNUDFAIVNW-MRXNPFEDSA-N -1 0 398.388 4.398 20 30 GIEDRM Cc1ccc(S(=O)(=O)[N-]c2ccc(C#N)c(Cl)c2)c(Br)c1 ZINC000037575747 821092953 /nfs/dbraw/zinc/09/29/53/821092953.db2.gz PAMPXLHPHQIIRC-UHFFFAOYSA-N -1 0 385.670 4.083 20 30 GIEDRM Cc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2C#N)c(Br)c1 ZINC000040692939 821164773 /nfs/dbraw/zinc/16/47/73/821164773.db2.gz JUWNIYCYFXODNO-UHFFFAOYSA-N -1 0 385.670 4.083 20 30 GIEDRM Cc1c(C([O-])=C(C#N)c2nc3ccccc3s2)cnn1-c1ccc(F)cc1 ZINC000041498993 821199300 /nfs/dbraw/zinc/19/93/00/821199300.db2.gz MSQFYKHTXPWKPJ-OAHLLOKOSA-N -1 0 376.416 4.420 20 30 GIEDRM CSc1ncc(C([O-])=C(C#N)c2nc3ccccc3o2)n1-c1ccc(F)cc1 ZINC000041541457 821206504 /nfs/dbraw/zinc/20/65/04/821206504.db2.gz WJZWCIJNRXERIQ-AWEZNQCLSA-N -1 0 392.415 4.365 20 30 GIEDRM Cc1c(C([O-])=C(C#N)c2nc3ccccc3o2)cnn1-c1ccc(Cl)cc1 ZINC000041541516 821206580 /nfs/dbraw/zinc/20/65/80/821206580.db2.gz DGRMMAGIYZZYAB-HNNXBMFYSA-N -1 0 376.803 4.465 20 30 GIEDRM CSc1ncc(Cl)c(C([O-])=C(C#N)c2nc3ccccc3n2C(F)F)n1 ZINC000041557549 821209803 /nfs/dbraw/zinc/20/98/03/821209803.db2.gz JLLRFDQFDNYBCA-MRVPVSSYSA-N -1 0 393.806 4.087 20 30 GIEDRM CSc1ncc(Cl)c(C([O-])=C(C#N)c2nc3ccccc3n2C(F)F)n1 ZINC000041557551 821210098 /nfs/dbraw/zinc/21/00/98/821210098.db2.gz JLLRFDQFDNYBCA-QMMMGPOBSA-N -1 0 393.806 4.087 20 30 GIEDRM O=C(CCC(=O)c1ccc(Cl)cc1)[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000042233677 821289879 /nfs/dbraw/zinc/28/98/79/821289879.db2.gz WGSWRAGNWPBQSS-UHFFFAOYSA-N -1 0 386.256 4.302 20 30 GIEDRM Cc1oc(-c2ccccc2)nc1CC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000042233674 821289891 /nfs/dbraw/zinc/28/98/91/821289891.db2.gz DKHMYFRZWUWGBL-UHFFFAOYSA-N -1 0 390.848 4.191 20 30 GIEDRM O=C(CCc1ncc(-c2ccccc2)o1)[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000042233660 821290020 /nfs/dbraw/zinc/29/00/20/821290020.db2.gz DMAYEVUIIKGQFH-UHFFFAOYSA-N -1 0 390.848 4.273 20 30 GIEDRM Cc1noc(C)c1S(=O)(=O)[N-]C(=O)CC(c1ccccc1)c1ccccc1 ZINC000042291789 821296078 /nfs/dbraw/zinc/29/60/78/821296078.db2.gz RTNORCLRUNQXTJ-UHFFFAOYSA-N -1 0 384.457 4.159 20 30 GIEDRM Cc1oc(-c2ccccc2)nc1CC(=O)[N-]S(=O)(=O)C=Cc1ccccc1 ZINC000042320382 821299622 /nfs/dbraw/zinc/29/96/22/821299622.db2.gz PZBHNNDQDQPQKZ-OUKQBFOZSA-N -1 0 382.441 4.150 20 30 GIEDRM Cc1c(C([O-])=C(C#N)c2nc(-c3ccc(C#N)cc3)cs2)cnn1C(C)C ZINC000181268629 821725609 /nfs/dbraw/zinc/72/56/09/821725609.db2.gz FZZBTEJVNRQGRM-MRXNPFEDSA-N -1 0 375.457 4.258 20 30 GIEDRM CC(C)(C)c1cnc(C(C#N)=C([O-])c2ccn(CCc3ccccc3)n2)s1 ZINC000453779479 822410473 /nfs/dbraw/zinc/41/04/73/822410473.db2.gz MRTSWIDPAVSAJT-MRXNPFEDSA-N -1 0 378.501 4.370 20 30 GIEDRM CCn1ncc2c1nc(-c1ccccc1)cc2C([O-])=C(C#N)c1nc(C)cs1 ZINC000047358100 822570573 /nfs/dbraw/zinc/57/05/73/822570573.db2.gz HHWQIKKTWFCFDN-INIZCTEOSA-N -1 0 387.468 4.373 20 30 GIEDRM COc1ccc2nc(C([O-])=C(C#N)C(=O)c3c(C)[nH]c4ccccc43)ccc2c1 ZINC000179967798 822587385 /nfs/dbraw/zinc/58/73/85/822587385.db2.gz HGQFQEOVCXUQMQ-QGZVFWFLSA-N -1 0 383.407 4.239 20 30 GIEDRM CCOc1cccnc1C([O-])=C(C#N)c1nc(-c2ccc(OC)cc2)cs1 ZINC000179993890 822592477 /nfs/dbraw/zinc/59/24/77/822592477.db2.gz VYXLJZIDHMAGMC-HNNXBMFYSA-N -1 0 379.441 4.102 20 30 GIEDRM CCOc1ncccc1C([O-])=C(C#N)c1nc(-c2ccc(OC)cc2)cs1 ZINC000179993907 822592507 /nfs/dbraw/zinc/59/25/07/822592507.db2.gz VQHOETFWEYEZNX-MRXNPFEDSA-N -1 0 379.441 4.102 20 30 GIEDRM O=C(CCSc1nc2ccccc2s1)[N-]S(=O)(=O)c1ccccc1 ZINC000048404889 822659848 /nfs/dbraw/zinc/65/98/48/822659848.db2.gz DBYYGJQCBQKMGN-UHFFFAOYSA-N -1 0 378.500 4.124 20 30 GIEDRM Cc1ccc(S(=O)(=O)[N-]C(=O)Cc2ccc(OC(F)(F)F)cc2)c(C)c1 ZINC000048476156 822665688 /nfs/dbraw/zinc/66/56/88/822665688.db2.gz XSGYQFJIGQJQPC-UHFFFAOYSA-N -1 0 387.379 4.090 20 30 GIEDRM O=C(Cc1csc(-c2cccs2)n1)[N-]S(=O)(=O)c1cccc(Cl)c1 ZINC000048495172 822667206 /nfs/dbraw/zinc/66/72/06/822667206.db2.gz VUPULVJNHFUQLJ-UHFFFAOYSA-N -1 0 398.918 4.413 20 30 GIEDRM Cc1cc(S(=O)(=O)[N-]C(=O)CCc2ccc(Cl)cc2)cc([N+](=O)[O-])c1C ZINC000048504621 822668148 /nfs/dbraw/zinc/66/81/48/822668148.db2.gz JEOKZFLKEXATEV-UHFFFAOYSA-N -1 0 396.852 4.143 20 30 GIEDRM Cc1cccc(S(=O)(=O)[N-]C(=O)C(C)(C)c2ccc(Br)cc2)c1 ZINC000048512112 822668977 /nfs/dbraw/zinc/66/89/77/822668977.db2.gz NGKWANGDFBICBB-UHFFFAOYSA-N -1 0 396.306 4.381 20 30 GIEDRM O=C(Cc1ccc(OC(F)(F)F)cc1)[N-]S(=O)(=O)C=Cc1ccccc1 ZINC000048530836 822670028 /nfs/dbraw/zinc/67/00/28/822670028.db2.gz FQEBVCVBRLQHDK-ZHACJKMWSA-N -1 0 385.363 4.085 20 30 GIEDRM Cc1[nH]c2ccccc2c1CC(=O)[N-]S(=O)(=O)c1cccc2cc(C)cnc21 ZINC000048565555 822672886 /nfs/dbraw/zinc/67/28/86/822672886.db2.gz WEXSLOVNAOTSMM-UHFFFAOYSA-N -1 0 393.468 4.221 20 30 GIEDRM O=C(CCC(=O)c1ccc(Cl)cc1)[N-]S(=O)(=O)c1ccccc1Cl ZINC000048576062 822673356 /nfs/dbraw/zinc/67/33/56/822673356.db2.gz QZRCCQTUEUMVCA-UHFFFAOYSA-N -1 0 386.256 4.302 20 30 GIEDRM O=C(CSc1ccc2ccccc2c1)[N-]S(=O)(=O)c1ccccc1F ZINC000048588717 822674432 /nfs/dbraw/zinc/67/44/32/822674432.db2.gz TUGHKTDIRREGOQ-UHFFFAOYSA-N -1 0 375.446 4.416 20 30 GIEDRM O=C([N-]S(=O)(=O)Cc1ccccc1)[C@@H](Oc1ccccc1)c1ccccc1 ZINC000048597102 822674962 /nfs/dbraw/zinc/67/49/62/822674962.db2.gz DPGSHWLZPZHFBI-FQEVSTJZSA-N -1 0 381.453 4.293 20 30 GIEDRM N#Cc1cccc(S(=O)(=O)[N-]C(=O)CCCCc2nc3ccccc3s2)c1 ZINC000048598884 822675168 /nfs/dbraw/zinc/67/51/68/822675168.db2.gz RNQKKLOVRIEQJM-UHFFFAOYSA-N -1 0 399.497 4.226 20 30 GIEDRM O=C([N-]S(=O)(=O)c1ccc2c(c1)CCC2)[C@H]1CCC[C@H](C(F)(F)F)C1 ZINC000048613156 822675490 /nfs/dbraw/zinc/67/54/90/822675490.db2.gz KNMFRLUHTQTMNI-KBPBESRZSA-N -1 0 375.412 4.189 20 30 GIEDRM Cc1ccc(C(=O)CCC(=O)[N-]S(=O)(=O)c2ccc3c(c2)CCCC3)s1 ZINC000048615452 822675803 /nfs/dbraw/zinc/67/58/03/822675803.db2.gz LGIRKAJKYXEVKM-UHFFFAOYSA-N -1 0 391.514 4.244 20 30 GIEDRM O=C([N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1)C1(c2ccc(F)cc2)CC1 ZINC000048614532 822675807 /nfs/dbraw/zinc/67/58/07/822675807.db2.gz YHBMXGGCRFGRTP-UHFFFAOYSA-N -1 0 387.354 4.222 20 30 GIEDRM Cn1ccnc1SCc1ccc(C([O-])=C(C#N)c2ccc3ccccc3n2)o1 ZINC000048858289 822686516 /nfs/dbraw/zinc/68/65/16/822686516.db2.gz FPEBFEMMWNLMIE-MRXNPFEDSA-N -1 0 388.452 4.344 20 30 GIEDRM N#CC(C(=O)NC1CCCCC1)=C([O-])c1ccc(-c2nc3ccccc3s2)o1 ZINC000050679168 822735974 /nfs/dbraw/zinc/73/59/74/822735974.db2.gz ROBKGTOEOXXVLK-CQSZACIVSA-N -1 0 393.468 4.328 20 30 GIEDRM Cc1ccc(-c2csc(C(C#N)=C([O-])c3cn(-c4ccc(C)cc4)nn3)n2)cc1 ZINC000051154677 822748409 /nfs/dbraw/zinc/74/84/09/822748409.db2.gz CQXPTSQPQRXXKZ-GOSISDBHSA-N -1 0 399.479 4.498 20 30 GIEDRM Cn1cc(-c2nc(C([O-])=C(C#N)c3nc(-c4ccccc4)cs3)cs2)cn1 ZINC000051534568 822764891 /nfs/dbraw/zinc/76/48/91/822764891.db2.gz RQLYGBQTTWVTII-AWEZNQCLSA-N -1 0 391.481 4.157 20 30 GIEDRM Cc1nn(C(C)(C)C)c(C)c1C([O-])=C(C#N)c1nc2ccccc2n1C(F)F ZINC000051656164 822771964 /nfs/dbraw/zinc/77/19/64/822771964.db2.gz OBPFXPADFJUOLX-ZDUSSCGKSA-N -1 0 385.418 4.490 20 30 GIEDRM CC(=O)c1cc(C([O-])=C(C#N)c2nc3cc(C(F)(F)F)ccc3s2)n(C)c1 ZINC000051656662 822771972 /nfs/dbraw/zinc/77/19/72/822771972.db2.gz UUIBLIOWHQSQPK-LBPRGKRZSA-N -1 0 391.374 4.346 20 30 GIEDRM CSc1[n-]c(=O)c(C(=O)N2CCCC[C@@H]2c2ccc(Cl)cc2)cc1C#N ZINC000456422042 822805959 /nfs/dbraw/zinc/80/59/59/822805959.db2.gz NWKZFAHUOVRYKA-MRXNPFEDSA-N -1 0 387.892 4.402 20 30 GIEDRM COc1ccccc1S(=O)(=O)[N-]c1ccc(Oc2ccccc2C#N)c(F)c1 ZINC000174771363 822835001 /nfs/dbraw/zinc/83/50/01/822835001.db2.gz GAOGBGUAKSBTBG-UHFFFAOYSA-N -1 0 398.415 4.299 20 30 GIEDRM CC(=O)c1cccc(OCCCC(=O)[N-]S(=O)(=O)c2cc(C)ccc2C)c1 ZINC000060765568 823556263 /nfs/dbraw/zinc/55/62/63/823556263.db2.gz KWGFMPJAMMHCOY-UHFFFAOYSA-N -1 0 389.473 4.010 20 30 GIEDRM N#CC(=C([O-])c1occc1COc1cccc(C#N)c1)c1cnc2ccccc2n1 ZINC000190902514 823622182 /nfs/dbraw/zinc/62/21/82/823622182.db2.gz FQFCOISFSFNAAT-GOSISDBHSA-N -1 0 394.390 4.164 20 30 GIEDRM N#CC(=C([O-])c1csc(Cc2ccccc2F)n1)c1cnc2ccccc2n1 ZINC000190916326 823623985 /nfs/dbraw/zinc/62/39/85/823623985.db2.gz YDZDIIIZDBVSGE-AWEZNQCLSA-N -1 0 388.427 4.306 20 30 GIEDRM CCCc1noc2nc(C3CC3)cc(C([O-])=C(C#N)c3cnc4ccccc4n3)c12 ZINC000190935057 823626775 /nfs/dbraw/zinc/62/67/75/823626775.db2.gz RQUDHOKBNNXRPC-OAHLLOKOSA-N -1 0 397.438 4.486 20 30 GIEDRM CC(C)(C)c1noc(-c2ccccc2C([O-])=C(C#N)c2cnc3ccccc3n2)n1 ZINC000190944770 823628377 /nfs/dbraw/zinc/62/83/77/823628377.db2.gz VKHVZHXUPUXGKM-MRXNPFEDSA-N -1 0 397.438 4.467 20 30 GIEDRM N#Cc1ccc(C(=O)Nc2ccc(OCc3ccccn3)c(Cl)c2)cc1[O-] ZINC000191147666 823653872 /nfs/dbraw/zinc/65/38/72/823653872.db2.gz YXILKYHOMZNFTH-UHFFFAOYSA-N -1 0 379.803 4.144 20 30 GIEDRM CC(C)(C)c1[n-]n(Cc2cc(C#N)ccc2Br)c(=O)c1CCC#N ZINC000191687849 823734567 /nfs/dbraw/zinc/73/45/67/823734567.db2.gz FLXNKVVEQNEKPZ-UHFFFAOYSA-N -1 0 387.281 4.025 20 30 GIEDRM N#CC(=C([O-])c1ccc([N+](=O)[O-])cc1)c1nc(-c2c(F)cccc2F)cs1 ZINC000064714141 823869230 /nfs/dbraw/zinc/86/92/30/823869230.db2.gz IOXNZUFLXKSWLC-LBPRGKRZSA-N -1 0 385.351 4.487 20 30 GIEDRM CC(C)(CCC#N)CNC(=O)C[C@@](C)(C(=O)[O-])c1ccc(Cl)c(Cl)c1 ZINC000414100401 823909835 /nfs/dbraw/zinc/90/98/35/823909835.db2.gz RLEGMCRBVRLFLH-GOSISDBHSA-N -1 0 385.291 4.172 20 30 GIEDRM O=C1CCCN1Cc1ccc(C/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000126984868 823994946 /nfs/dbraw/zinc/99/49/46/823994946.db2.gz CJHSPWUPHAEFTK-SSDVNMTOSA-N -1 0 377.271 4.441 20 30 GIEDRM N#Cc1ccc(S(=O)(=O)[N-]c2nc3ccc(Oc4ccccc4)cc3s2)o1 ZINC000570547286 823052365 /nfs/dbraw/zinc/05/23/65/823052365.db2.gz VYFLNYLSAKUOTE-UHFFFAOYSA-N -1 0 397.437 4.354 20 30 GIEDRM Cc1[nH]c2ccccc2c1C(=O)C(C#N)=C([O-])c1ccc(N2CCC(C)=N2)cc1 ZINC000120997153 823099733 /nfs/dbraw/zinc/09/97/33/823099733.db2.gz KVWVOTRLXNEDKC-IBGZPJMESA-N -1 0 384.439 4.268 20 30 GIEDRM N#CC(C(=O)NC1CCCCC1)=C([O-])c1csc(-c2ccc(Cl)s2)n1 ZINC000121268458 823152004 /nfs/dbraw/zinc/15/20/04/823152004.db2.gz VCVFZZCIHFVTON-NSHDSACASA-N -1 0 393.921 4.296 20 30 GIEDRM N#CC(=C([O-])c1cc(C(N)=O)cs1)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000121399258 823177504 /nfs/dbraw/zinc/17/75/04/823177504.db2.gz JWGFPWVALSBLSO-GFCCVEGCSA-N -1 0 387.873 4.114 20 30 GIEDRM COc1ccc(CNC(=O)C(C#N)=C([O-])c2oc3c(c2C)c(C)ccc3C)cc1 ZINC000121432467 823183567 /nfs/dbraw/zinc/18/35/67/823183567.db2.gz OEPLHHKWDRVAQM-SFHVURJKSA-N -1 0 390.439 4.006 20 30 GIEDRM COCCOc1ccc(Cl)cc1C([O-])=C(C#N)c1nc(C(C)C)cs1 ZINC000176615734 823249859 /nfs/dbraw/zinc/24/98/59/823249859.db2.gz DEOVBSHNQDUCCY-AWEZNQCLSA-N -1 0 378.881 4.435 20 30 GIEDRM N#Cc1cc(S(=O)(=O)[N-]c2ccc(Oc3ccccc3)nc2)ccc1Cl ZINC000057119088 823250698 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O=C1Nc2cccc(Br)c2C1=N[N-]c1nc(-c2ccccc2)cs1 ZINC000017679192 818524134 /nfs/dbraw/zinc/52/41/34/818524134.db2.gz QAJTWFGNRNLOCN-UHFFFAOYSA-N -1 0 399.273 4.341 20 30 GIEDRM O=C([O-])CCCOc1ccc(C(=O)/C=C/c2cnn(-c3ccccc3)c2)cc1 ZINC000018063391 818542227 /nfs/dbraw/zinc/54/22/27/818542227.db2.gz KRLQUQAQLLEPDT-MDWZMJQESA-N -1 0 376.412 4.012 20 30 GIEDRM C[C@H](Oc1ccc(F)c(F)c1)C(=O)[N-]S(=O)(=O)C1=Cc2ccccc2CC1 ZINC000058042444 823357133 /nfs/dbraw/zinc/35/71/33/823357133.db2.gz BGQIFJSNPUDUKL-LBPRGKRZSA-N -1 0 393.411 4.006 20 30 GIEDRM O=C(CCc1ccc2ccccc2c1)[N-]S(=O)(=O)Cc1ccc(Cl)nc1 ZINC000058153914 823365395 /nfs/dbraw/zinc/36/53/95/823365395.db2.gz KSARUKSABIRUPF-UHFFFAOYSA-N -1 0 388.876 4.307 20 30 GIEDRM CCc1ccc(C([O-])=C(C#N)C(=O)c2c(C)[nH]c3ccccc32)cc1[N+](=O)[O-] ZINC000177589967 823497502 /nfs/dbraw/zinc/49/75/02/823497502.db2.gz HDVCXBNOVRSSSM-MRXNPFEDSA-N -1 0 375.384 4.152 20 30 GIEDRM C=CCn1c(=O)c2ccc(C(=O)N[C@H](c3ccccc3)C(C)C)cc2[n-]c1=S ZINC000123623054 823526938 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Cc1noc(C)c1S(=O)(=O)[N-]C(=O)Cc1coc2cc(C)c(C(C)C)cc12 ZINC000042291402 821295628 /nfs/dbraw/zinc/29/56/28/821295628.db2.gz LZXNHFSAXIBCND-UHFFFAOYSA-N -1 0 390.461 4.357 20 30 GIEDRM Cc1cc(S(=O)(=O)[N-]C(=O)C[C@@H](C)c2ccccc2)cc([N+](=O)[O-])c1C ZINC000042305041 821297804 /nfs/dbraw/zinc/29/78/04/821297804.db2.gz PEWKQZMPEXLFRT-CYBMUJFWSA-N -1 0 376.434 4.051 20 30 GIEDRM N#Cc1ccc(CS(=O)(=O)[N-]C(=O)c2sc3ccccc3c2Cl)cc1 ZINC000042311905 821298295 /nfs/dbraw/zinc/29/82/95/821298295.db2.gz YCZMZVWELYKZBR-UHFFFAOYSA-N -1 0 390.873 4.261 20 30 GIEDRM N#Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(F)cc1C(F)(F)F ZINC000180732326 821423039 /nfs/dbraw/zinc/42/30/39/821423039.db2.gz JCWHTRVQRMONNQ-UHFFFAOYSA-N -1 0 378.734 4.170 20 30 GIEDRM COc1ccc(-n2nc(C([O-])=C(C#N)c3nc(C(C)C)cs3)cc2C)cc1 ZINC000181312159 821750503 /nfs/dbraw/zinc/75/05/03/821750503.db2.gz XTWGPEILXVBXGU-INIZCTEOSA-N -1 0 380.473 4.259 20 30 GIEDRM Cc1nc(-c2ccccc2)sc1[N-]S(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000181754731 821977881 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20 30 GIEDRM CC(C)(C)C(=O)Nc1ccc(C([O-])=C(C#N)c2nc3ccccc3s2)cn1 ZINC000453575554 822386798 /nfs/dbraw/zinc/38/67/98/822386798.db2.gz SQEYNKOQQZLCRQ-ZDUSSCGKSA-N -1 0 378.457 4.166 20 30 GIEDRM Cn1c(C#N)ccc1C([O-])=C(C#N)c1nc(C23CC4CC(CC(C4)C2)C3)cs1 ZINC000453621761 822394574 /nfs/dbraw/zinc/39/45/74/822394574.db2.gz YBVSPOISLAYCEI-LEJIWSMMSA-N -1 0 390.512 4.311 20 30 GIEDRM CC(C)Cn1cc(C([O-])=C(C#N)c2cc(C(F)(F)F)ccn2)c(C(F)F)n1 ZINC000453795413 822412202 /nfs/dbraw/zinc/41/22/02/822412202.db2.gz UAZRIKLNDCGOKQ-NSHDSACASA-N -1 0 386.324 4.381 20 30 GIEDRM CC(C)(C)c1[n-]n(Cc2ccc(C#N)cc2Br)c(=O)c1CCC#N ZINC000183189978 822438430 /nfs/dbraw/zinc/43/84/30/822438430.db2.gz LIUWVOGUCBTZQW-UHFFFAOYSA-N -1 0 387.281 4.025 20 30 GIEDRM CC(=O)c1ccc(S(=O)(=O)[N-]C(=O)C(c2ccccc2)c2ccccc2)cc1 ZINC000046929482 822532170 /nfs/dbraw/zinc/53/21/70/822532170.db2.gz ODTIJSHJVZQIMI-UHFFFAOYSA-N -1 0 393.464 4.367 20 30 GIEDRM Cc1occc1C(=O)Nc1cc(Cl)ccc1C(=O)Nc1cc(C#N)ccc1[O-] ZINC000179740184 822540047 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COc1ccc(-c2csc(C(C#N)=C([O-])c3c(C)onc3C3CC3)n2)cc1 ZINC000568959776 822865256 /nfs/dbraw/zinc/86/52/56/822865256.db2.gz GLKGBXKEGIYVNC-HNNXBMFYSA-N -1 0 379.441 4.483 20 30 GIEDRM Cc1c(C([O-])=C(C#N)c2nc3ccccc3o2)cnn1-c1ccc(F)cc1F ZINC000054734105 822908763 /nfs/dbraw/zinc/90/87/63/822908763.db2.gz XKXMBSUHGQMHIK-ZDUSSCGKSA-N -1 0 378.338 4.090 20 30 GIEDRM COc1ccc(-c2nc(SCc3cccc(F)c3F)[n-]c(=O)c2C#N)cc1 ZINC000054749528 822909937 /nfs/dbraw/zinc/90/99/37/822909937.db2.gz ROZPXEFLRGERGS-UHFFFAOYSA-N -1 0 385.395 4.300 20 30 GIEDRM C[C@@H](C#N)CSc1ccccc1[N-]S(=O)(=O)c1cc(C#N)ccc1Cl ZINC000186989032 822993315 /nfs/dbraw/zinc/99/33/15/822993315.db2.gz OCXZZAASAJXZPP-LBPRGKRZSA-N -1 0 391.905 4.264 20 30 GIEDRM C[C@H](CC#N)Sc1ccccc1[N-]S(=O)(=O)c1cc(C#N)ccc1Cl ZINC000186989773 822993337 /nfs/dbraw/zinc/99/33/37/822993337.db2.gz BLQZRYGJOSBHMT-GFCCVEGCSA-N -1 0 391.905 4.407 20 30 GIEDRM COc1ccc(C2(C(=O)[N-]S(=O)(=O)Cc3ccc(F)cc3)CCCC2)cc1 ZINC000060766242 823556267 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O=C(CCSc1ccccc1F)[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000048461053 822664198 /nfs/dbraw/zinc/66/41/98/822664198.db2.gz INJDGTFSVNFRIR-UHFFFAOYSA-N -1 0 379.887 4.368 20 30 GIEDRM Cc1noc(C)c1S(=O)(=O)[N-]C(=O)C1(c2ccc(Cl)cc2)CCCC1 ZINC000048490195 822667003 /nfs/dbraw/zinc/66/70/03/822667003.db2.gz OXTFLFXYSFMLGS-UHFFFAOYSA-N -1 0 382.869 4.102 20 30 GIEDRM Cc1noc(C)c1S(=O)(=O)[N-]C(=O)CCCSc1ccc(Cl)cc1 ZINC000048490323 822667046 /nfs/dbraw/zinc/66/70/46/822667046.db2.gz QONFWXZRCLTACP-UHFFFAOYSA-N -1 0 388.898 4.163 20 30 GIEDRM Cc1ccc(C(C)C)c(O[C@H](C)C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)c1 ZINC000048503463 822667966 /nfs/dbraw/zinc/66/79/66/822667966.db2.gz XVUDYXOGUJECQP-OAHLLOKOSA-N -1 0 386.473 4.103 20 30 GIEDRM CC(C)(C)c1ccc(CCC(=O)[N-]S(=O)(=O)Cc2ccc(C#N)cc2)cc1 ZINC000048508424 822668852 /nfs/dbraw/zinc/66/88/52/822668852.db2.gz LRWGWWVOQKBOKH-UHFFFAOYSA-N -1 0 384.501 4.275 20 30 GIEDRM O=C([N-]S(=O)(=O)c1cccc(C(F)(F)F)c1)[C@H]1C[C@H]1c1ccc(F)cc1 ZINC000048514728 822669203 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Cc1ccc(-c2csc(C(C#N)=C([O-])c3cn(-c4ccc(C)cc4)nn3)n2)cc1 ZINC000051154676 822748399 /nfs/dbraw/zinc/74/83/99/822748399.db2.gz CQXPTSQPQRXXKZ-SFHVURJKSA-N -1 0 399.479 4.498 20 30 GIEDRM Cc1ccc(-n2cc(C([O-])=C(C#N)c3nc(-c4ccccc4)cs3)nn2)cc1 ZINC000051534414 822764853 /nfs/dbraw/zinc/76/48/53/822764853.db2.gz LYHHYOQWECTINR-QGZVFWFLSA-N -1 0 385.452 4.189 20 30 GIEDRM Cc1c(C([O-])=C(C#N)c2nc(C34CC5CC(CC(C5)C3)C4)cs2)cnn1C ZINC000051559726 822765773 /nfs/dbraw/zinc/76/57/73/822765773.db2.gz GXKJSINODRBHFF-IIFATDLDSA-N -1 0 380.517 4.143 20 30 GIEDRM N#Cc1ccc(CS(=O)(=O)[N-]C(=O)CCc2ccc3ccccc3c2)cc1 ZINC000054425950 822884019 /nfs/dbraw/zinc/88/40/19/822884019.db2.gz SPWHEIOHLTYSJI-UHFFFAOYSA-N -1 0 378.453 4.131 20 30 GIEDRM N#Cc1cccc(COc2ccc(NC(=O)c3cc(F)c([O-])c(F)c3)cc2)c1 ZINC000186776836 822953708 /nfs/dbraw/zinc/95/37/08/822953708.db2.gz UUNMEMGJWUIDLJ-UHFFFAOYSA-N -1 0 380.350 4.373 20 30 GIEDRM N#Cc1cccnc1Oc1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000055591965 822983304 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Cc1c2ccc3ccccc3c2oc1C([O-])=C(C#N)C(=O)NCCCOC(C)C ZINC000125448089 823676837 /nfs/dbraw/zinc/67/68/37/823676837.db2.gz LCICQKOBNSAXKG-IBGZPJMESA-N -1 0 392.455 4.148 20 30 GIEDRM Cc1ccccc1Sc1ccc(C([O-])=C(C#N)C(=O)c2nccn2C)cc1 ZINC000125576508 823686642 /nfs/dbraw/zinc/68/66/42/823686642.db2.gz AJVNOQLTGNPLIP-KRWDZBQOSA-N -1 0 375.453 4.085 20 30 GIEDRM N#Cc1cc(Oc2ccc(NC(=O)CC3(CC(=O)[O-])CCCCC3)cc2)ccn1 ZINC000574372780 823711873 /nfs/dbraw/zinc/71/18/73/823711873.db2.gz KBFZNVSAYDGULK-UHFFFAOYSA-N -1 0 393.443 4.499 20 30 GIEDRM CC1=CC(=O)C(=C([O-])C=Cc2cccc(OCc3ccccc3Cl)c2)C(=O)O1 ZINC000125861660 823731931 /nfs/dbraw/zinc/73/19/31/823731931.db2.gz LGEGXCZAAFQQHF-LCCNJJIFSA-N -1 0 396.826 4.147 20 30 GIEDRM [O-]c1c(Br)cc(Br)cc1/C=N/CCc1nccs1 ZINC000064853185 823901143 /nfs/dbraw/zinc/90/11/43/823901143.db2.gz PZXFKUZBGVKTKM-VIZOYTHASA-N -1 0 390.100 4.035 20 30 GIEDRM COc1ccc(-c2nc(S[C@@H](C)c3ccc(F)c(F)c3)[n-]c(=O)c2C#N)cc1 ZINC000126819060 823958785 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823286328 /nfs/dbraw/zinc/28/63/28/823286328.db2.gz PTBHBFRLYBKQKL-CYBMUJFWSA-N -1 0 384.848 4.142 20 30 GIEDRM CCCCn1ncc(C([O-])=C(C#N)c2nc(-c3ccc(C#N)cc3)cs2)c1C ZINC000122118540 823308700 /nfs/dbraw/zinc/30/87/00/823308700.db2.gz KMNUXXYYSSHNKS-KRWDZBQOSA-N -1 0 389.484 4.477 20 30 GIEDRM O=C(c1ccccc1)N1CCC(/N=C/c2cc(Cl)cc(Cl)c2[O-])CC1 ZINC000016703067 818465954 /nfs/dbraw/zinc/46/59/54/818465954.db2.gz UFXWSPCZYUWOMX-WSDLNYQXSA-N -1 0 377.271 4.423 20 30 GIEDRM Cc1ccc([C@@H](C/N=C/c2cc(Cl)cc(Cl)c2[O-])N2CCOCC2)o1 ZINC000017701073 818524729 /nfs/dbraw/zinc/52/47/29/818524729.db2.gz NRTIHDRMNWRGCK-PPAWOMOGSA-N -1 0 383.275 4.093 20 30 GIEDRM COc1nc(C)c(Br)cc1C([O-])=C(C#N)c1nc(C(C)C)cs1 ZINC000189097393 823357038 /nfs/dbraw/zinc/35/70/38/823357038.db2.gz DUHUXFAOBAJNJK-NSHDSACASA-N -1 0 394.294 4.231 20 30 GIEDRM Cc1c2cc(Cl)ccc2oc1C(=O)[N-]S(=O)(=O)Cc1ccc(Cl)nc1 ZINC000058150309 823364772 /nfs/dbraw/zinc/36/47/72/823364772.db2.gz VCPLWYJCQWEEQH-UHFFFAOYSA-N -1 0 399.255 4.278 20 30 GIEDRM N#Cc1ccc(C(=O)Nc2cc(Cl)ccc2OC[C@H]2CCCCO2)cc1[O-] ZINC000189224760 823378415 /nfs/dbraw/zinc/37/84/15/823378415.db2.gz BENWSEWSCMSRJD-MRXNPFEDSA-N -1 0 386.835 4.117 20 30 GIEDRM C=C(C)Cn1c([C@@H](C)Oc2ccc3ccccc3c2)n[n-]c1=Nc1cnn(C)c1 ZINC000460569037 823437583 /nfs/dbraw/zinc/43/75/83/823437583.db2.gz ABLDVLBRYJMJSV-MRXNPFEDSA-N -1 0 388.475 4.046 20 30 GIEDRM CC(C)(C#N)c1ccc([N-]S(=O)(=O)c2cccc(Br)c2F)cc1 ZINC000410369412 823477186 /nfs/dbraw/zinc/47/71/86/823477186.db2.gz YQSNSIDSMWBYAN-UHFFFAOYSA-N -1 0 397.269 4.190 20 30 GIEDRM N#Cc1ccccc1S(=O)(=O)[N-]c1cccc(COc2cccc(F)c2)c1 ZINC000032596833 820975145 /nfs/dbraw/zinc/97/51/45/820975145.db2.gz HDOMVCLKFCXMCN-UHFFFAOYSA-N -1 0 382.416 4.077 20 30 GIEDRM COc1cc([N+](=O)[O-])c(C([O-])=C(C#N)c2nc(C(C)C)cs2)cc1SC ZINC000177760833 823521864 /nfs/dbraw/zinc/52/18/64/823521864.db2.gz DTIVMMRCRIEESS-LLVKDONJSA-N -1 0 391.474 4.395 20 30 GIEDRM Cc1ccc(-n2nc(C([O-])=C(C#N)c3nc4ccccc4[nH]3)c3c2CCC3)cc1 ZINC000041494394 821198047 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Cc1ccc(S(=O)(=O)[N-]C(=O)C2(c3ccc(Br)cc3)CC2)cc1 ZINC000048422484 822660966 /nfs/dbraw/zinc/66/09/66/822660966.db2.gz AFERCHXQEDICCJ-UHFFFAOYSA-N -1 0 394.290 4.135 20 30 GIEDRM Cc1ccc(S(=O)(=O)[N-]C(=O)CCc2ccccc2Br)cc1 ZINC000048422570 822661093 /nfs/dbraw/zinc/66/10/93/822661093.db2.gz IYTYEWHTXDBYMS-UHFFFAOYSA-N -1 0 382.279 4.036 20 30 GIEDRM Cc1ccc(S(=O)(=O)[N-]C(=O)[C@H](C)Oc2cccc(Cl)c2Cl)cc1 ZINC000048422833 822661147 /nfs/dbraw/zinc/66/11/47/822661147.db2.gz UHMOFPTVPHVYQB-NSHDSACASA-N -1 0 388.272 4.415 20 30 GIEDRM O=C(CSc1cc(Cl)ccc1Cl)[N-]S(=O)(=O)c1cccs1 ZINC000048427060 822661306 /nfs/dbraw/zinc/66/13/06/822661306.db2.gz NMAGWXSQBPXQEY-UHFFFAOYSA-N -1 0 382.315 4.492 20 30 GIEDRM Cc1ccc(S(=O)(=O)[N-]C(=O)CCc2ccccc2Br)cc1C ZINC000048474242 822665675 /nfs/dbraw/zinc/66/56/75/822665675.db2.gz VWLUKJPUWRTJPN-UHFFFAOYSA-N -1 0 396.306 4.344 20 30 GIEDRM Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)c1 ZINC000048503461 822667947 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383.498 4.023 20 30 GIEDRM N#Cc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2Oc2cccnc2)cc1 ZINC000057121694 823251329 /nfs/dbraw/zinc/25/13/29/823251329.db2.gz GEKFHZVYPJMCPT-UHFFFAOYSA-N -1 0 385.832 4.200 20 30 GIEDRM Cc1noc(C)c1S(=O)(=O)[N-]c1ccc(Oc2ccc(C#N)cc2)cc1C ZINC000057125580 823251654 /nfs/dbraw/zinc/25/16/54/823251654.db2.gz HDMONCSHGSKCHJ-UHFFFAOYSA-N -1 0 383.429 4.065 20 30 GIEDRM Cc1cc(C([O-])=C(C#N)c2nc(-c3ccc(C#N)cc3)cs2)cc([N+](=O)[O-])c1 ZINC000121806178 823255381 /nfs/dbraw/zinc/25/53/81/823255381.db2.gz SQDXZPZLZMUQES-QGZVFWFLSA-N -1 0 388.408 4.388 20 30 GIEDRM COc1ccc(-c2csc(C(C#N)=C([O-])c3cc(C(C)(C)C)[nH]n3)n2)cc1 ZINC000121851399 823263027 /nfs/dbraw/zinc/26/30/27/823263027.db2.gz NEMIZSMCSUZMMH-CQSZACIVSA-N -1 0 380.473 4.329 20 30 GIEDRM COc1cc(/C=C(\C(=O)C(=O)[O-])c2ccc3ccccc3n2)ccc1OC(F)F ZINC000006027221 817641390 /nfs/dbraw/zinc/64/13/90/817641390.db2.gz AWKSDKWOEYCHKA-UVTDQMKNSA-N -1 0 399.349 4.039 20 30 GIEDRM N#Cc1cccc(COc2cccc(NC(=O)c3ccc([N+](=O)[O-])c([O-])c3)c2)c1 ZINC000122041578 823297622 /nfs/dbraw/zinc/29/76/22/823297622.db2.gz NHMSZBYTJBMOLJ-UHFFFAOYSA-N -1 0 389.367 4.003 20 30 GIEDRM Cc1ccc(C(=O)Nc2cc(C#N)ccc2[O-])cc1NC(=O)c1ccccc1F ZINC000176827322 823303645 /nfs/dbraw/zinc/30/36/45/823303645.db2.gz MBUSVVYREQPWGJ-UHFFFAOYSA-N -1 0 389.386 4.216 20 30 GIEDRM CC[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)c1cc(C#N)c(SC)[n-]c1=O ZINC000057557748 823309853 /nfs/dbraw/zinc/30/98/53/823309853.db2.gz HWJLERLDHSWXIQ-FUHWJXTLSA-N -1 0 381.501 4.179 20 30 GIEDRM CCOCCCNC(=O)C(C#N)=C([O-])c1ccc(Sc2ccccc2C)cc1 ZINC000122334718 823339718 /nfs/dbraw/zinc/33/97/18/823339718.db2.gz XCPFYMGQJMLAGH-IBGZPJMESA-N -1 0 396.512 4.012 20 30 GIEDRM N#CCOc1cc(F)ccc1[N-]S(=O)(=O)c1ccc(Cl)c2ccccc21 ZINC000122360834 823343512 /nfs/dbraw/zinc/34/35/12/823343512.db2.gz CDZAOVAZLXRTLV-UHFFFAOYSA-N -1 0 390.823 4.335 20 30 GIEDRM C=CCn1c(=O)c2ccc(C(=O)Nc3cc(Cl)ccc3C)cc2[n-]c1=S ZINC000021290469 818671669 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ZINC000041560179 821211398 /nfs/dbraw/zinc/21/13/98/821211398.db2.gz MBIRYIAICYRVEI-KRWDZBQOSA-N -1 0 392.484 4.414 20 30 GIEDRM CC(=O)c1ccc(S(=O)(=O)[N-]C(=O)CCc2ccc(-c3ccccc3)o2)cc1 ZINC000042272426 821292799 /nfs/dbraw/zinc/29/27/99/821292799.db2.gz HOCMICWENRASJE-UHFFFAOYSA-N -1 0 397.452 4.427 20 30 GIEDRM Cc1nn(CC(C)C)c(C)c1CCC(=O)[N-]S(=O)(=O)C=Cc1ccccc1 ZINC000042319651 821299696 /nfs/dbraw/zinc/29/96/96/821299696.db2.gz PBRKFRVVVKVWGF-OUKQBFOZSA-N -1 0 389.521 4.046 20 30 GIEDRM CC(C)Sc1ccc([N+](=O)[O-])cc1C([O-])=C(C#N)c1nc2ccccc2n1C ZINC000180993402 821581173 /nfs/dbraw/zinc/58/11/73/821581173.db2.gz GZCWHXSSNCUJOY-OAHLLOKOSA-N -1 0 394.456 4.472 20 30 GIEDRM Cc1nn(C(C)(C)C)cc1C([O-])=C(C#N)c1nc(-c2ccc(C#N)cc2)cs1 ZINC000181521594 821865480 /nfs/dbraw/zinc/86/54/80/821865480.db2.gz HAGYUQQAAZMQOU-MRXNPFEDSA-N -1 0 389.484 4.432 20 30 GIEDRM N#CC(=C([O-])c1csc(Cc2cccc(F)c2)n1)c1nc2ccccc2[nH]1 ZINC000182564591 822304664 /nfs/dbraw/zinc/30/46/64/822304664.db2.gz 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C[C@H](CC(=O)[N-]S(=O)(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000046709095 822508010 /nfs/dbraw/zinc/50/80/10/822508010.db2.gz PKYMREOESFVZQZ-GFCCVEGCSA-N -1 0 382.279 4.288 20 30 GIEDRM COCc1c(C([O-])=C(C#N)c2nc(C(C)C)cs2)cnn1-c1ccccc1 ZINC000183729378 822517682 /nfs/dbraw/zinc/51/76/82/822517682.db2.gz ZKDVDWKBVLVROM-HNNXBMFYSA-N -1 0 380.473 4.089 20 30 GIEDRM Cc1nn(Cc2ccc(C)cc2)c(Cl)c1C(=O)Nc1cc(C#N)ccc1[O-] ZINC000179728076 822536412 /nfs/dbraw/zinc/53/64/12/822536412.db2.gz ITLVWQSRXVNSHA-UHFFFAOYSA-N -1 0 380.835 4.031 20 30 GIEDRM Cc1csc(C(C#N)=C([O-])c2cc(-c3ccc(Br)cc3)[nH]n2)n1 ZINC000047358016 822570501 /nfs/dbraw/zinc/57/05/01/822570501.db2.gz UHZQBTPVKMXACB-GFCCVEGCSA-N -1 0 387.262 4.094 20 30 GIEDRM Cc1cc(C([O-])=C(C#N)c2nc(-c3ccncc3)cs2)nn1-c1ccc(C)cc1 ZINC000179965267 822586894 /nfs/dbraw/zinc/58/68/94/822586894.db2.gz JNAOUPUMXPKJFM-SFHVURJKSA-N -1 0 399.479 4.498 20 30 GIEDRM N#CC(=C([O-])c1c[nH]nc1-c1ccc(F)cc1)c1nc(-c2ccncc2)cs1 ZINC000184306055 822611601 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823432753 /nfs/dbraw/zinc/43/27/53/823432753.db2.gz MVAOWUGMGJBQCP-OAHLLOKOSA-N -1 0 383.455 4.197 20 30 GIEDRM Cn1ccnc1C(=O)C(C#N)=C([O-])c1ccc(-c2ccc(C(C)(C)C)cc2)o1 ZINC000123013233 823448177 /nfs/dbraw/zinc/44/81/77/823448177.db2.gz XHNRGJINXNBKLH-INIZCTEOSA-N -1 0 375.428 4.183 20 30 GIEDRM Cn1c2ccccc2nc1C(C#N)=C([O-])c1ccc(COc2ccccc2C#N)o1 ZINC000123063024 823455475 /nfs/dbraw/zinc/45/54/75/823455475.db2.gz JPKOHRKUBFKWGX-KRWDZBQOSA-N -1 0 396.406 4.107 20 30 GIEDRM N#Cc1cc(S(=O)(=O)[N-]c2ccc3ccc(Cl)cc3n2)ccc1Cl ZINC000410324213 823463296 /nfs/dbraw/zinc/46/32/96/823463296.db2.gz BKPUTOGWCOVFPY-UHFFFAOYSA-N -1 0 378.240 4.214 20 30 GIEDRM CCC[C@H](C)c1cc([N-]S(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)n[nH]1 ZINC000410325768 823463579 /nfs/dbraw/zinc/46/35/79/823463579.db2.gz LORDWINMZVAGHT-JTQLQIEISA-N -1 0 386.399 4.005 20 30 GIEDRM CSc1[n-]c(=O)c(C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)cc1C#N ZINC000027606667 820267016 /nfs/dbraw/zinc/26/70/16/820267016.db2.gz OLCPNAHEQURHBO-MRVPVSSYSA-N -1 0 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