smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc([N-]S(=O)(=O)c2ccc(N(C)[C@@H](C)CC#N)c([N+](=O)[O-])c2)c(C)c1 ZINC000301439393 970929061 /nfs/dbraw/zinc/92/90/61/970929061.db2.gz NWURWOROOINMFB-HNNXBMFYSA-N -1 3 402.476 3.751 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](CCO)c1ccc(Cl)c(Cl)c1 ZINC000553101770 1013066714 /nfs/dbraw/zinc/06/67/14/1013066714.db2.gz YPRQVBCFCNAGQU-GOSISDBHSA-N -1 3 422.312 3.755 20 30 HHEDHM CCOC(=O)c1c(C2CC2)csc1NC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000302592257 971260751 /nfs/dbraw/zinc/26/07/51/971260751.db2.gz MILZJFOZPMVXMO-UHFFFAOYSA-N -1 3 413.499 3.963 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N(C)[C@H](c2ccccc2)C(C)C)ccc1F ZINC000303528112 971828654 /nfs/dbraw/zinc/82/86/54/971828654.db2.gz QSFFGSXBXFCQOB-FQEVSTJZSA-N -1 3 404.507 3.759 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)OCCOc1ccc(Cl)cc1Cl ZINC000007673988 961278694 /nfs/dbraw/zinc/27/86/94/961278694.db2.gz QZELTROCDVYGFH-UHFFFAOYSA-N -1 3 409.269 3.725 20 30 HHEDHM COc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cccc(C#N)c3)ccc2C)cc1 ZINC000010897049 961943049 /nfs/dbraw/zinc/94/30/49/961943049.db2.gz ZDCDIFPNQKCLNP-UHFFFAOYSA-N -1 3 421.478 3.928 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)O[C@H](C)C(=O)C12CC3CC(CC(C3)C1)C2 ZINC000017224049 963172626 /nfs/dbraw/zinc/17/26/26/963172626.db2.gz QTMSWSZVUNXXMF-LJQCHSNASA-N -1 3 410.514 3.513 20 30 HHEDHM Cc1sc2ncnc([N-]N=C3C(=O)Nc4cccc(Br)c43)c2c1C ZINC000017649737 963217214 /nfs/dbraw/zinc/21/72/14/963217214.db2.gz LYCWAXFOYLWIGW-UHFFFAOYSA-N -1 3 402.277 3.839 20 30 HHEDHM CCCCOc1ccc(C([O-])=C(C#N)c2nc(N)nc(Nc3ccccc3)n2)cc1 ZINC000049392015 964164716 /nfs/dbraw/zinc/16/47/16/964164716.db2.gz RFMLSGPSXMYBSK-SFHVURJKSA-N -1 3 402.458 3.866 20 30 HHEDHM Cc1nn(C)c2nc(-c3cccs3)cc(C([O-])=C(C#N)c3cc(C)nc(C)n3)c12 ZINC000049405621 964168247 /nfs/dbraw/zinc/16/82/47/964168247.db2.gz DWEWOLLORCFGLH-OAHLLOKOSA-N -1 3 402.483 3.902 20 30 HHEDHM N#Cc1cc([N+](=O)[O-])ccc1N1CCC(C(=O)Nc2cc(Cl)ccc2[O-])CC1 ZINC000052427564 964902974 /nfs/dbraw/zinc/90/29/74/964902974.db2.gz ICKQQABVYDFVBM-UHFFFAOYSA-N -1 3 400.822 3.681 20 30 HHEDHM C=CCn1nnnc1S[C@@H](C)c1nc(=O)c2c(-c3cccs3)csc2[n-]1 ZINC000052894918 965014146 /nfs/dbraw/zinc/01/41/46/965014146.db2.gz AFOPZLYXEASBEG-VIFPVBQESA-N -1 3 402.530 3.739 20 30 HHEDHM C=CCNC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1 ZINC000029330329 965348352 /nfs/dbraw/zinc/34/83/52/965348352.db2.gz CGEXVPHBCRYCIC-UHFFFAOYSA-N -1 3 415.393 3.694 20 30 HHEDHM O=C(Nc1nnc(C(F)(F)F)[n-]1)[C@@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1 ZINC000055192955 965780710 /nfs/dbraw/zinc/78/07/10/965780710.db2.gz WUPNFVMZVMSPLM-ZCFIWIBFSA-N -1 3 408.167 3.771 20 30 HHEDHM O=C(Nc1nc(C(F)(F)F)n[n-]1)[C@@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1 ZINC000055192955 965780715 /nfs/dbraw/zinc/78/07/15/965780715.db2.gz WUPNFVMZVMSPLM-ZCFIWIBFSA-N -1 3 408.167 3.771 20 30 HHEDHM N#CC(=C([O-])c1ccc(OCC(N)=O)cc1)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000041548727 966592067 /nfs/dbraw/zinc/59/20/67/966592067.db2.gz QRBDGQREPQKPIT-ZDUSSCGKSA-N -1 3 419.384 3.669 20 30 HHEDHM C[C@@H]1Oc2cc(F)ccc2[C@@H]1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1C#N ZINC000553907073 1013691894 /nfs/dbraw/zinc/69/18/94/1013691894.db2.gz ZVGJZIGWBQOSLM-XXFAHNHDSA-N -1 3 400.353 3.517 20 30 HHEDHM Cc1cc(C)c(S(=O)(=O)[N-]c2cc(C(=O)N(CC#N)C3CC3)ccc2C)c(C)c1 ZINC000065895319 968704463 /nfs/dbraw/zinc/70/44/63/968704463.db2.gz CJNJOYDUKCXVAF-UHFFFAOYSA-N -1 3 411.527 3.849 20 30 HHEDHM CCOc1ccccc1NC(=O)C(C#N)=C([O-])c1cnn(-c2ccc(F)cc2)c1C ZINC000113140676 969824837 /nfs/dbraw/zinc/82/48/37/969824837.db2.gz IDOBZWLCQFIELD-QGZVFWFLSA-N -1 3 406.417 3.680 20 30 HHEDHM CCOc1ccccc1NC(=O)C(C#N)=C([O-])c1cnn(-c2ccc(F)cc2)c1C ZINC000113140673 969825312 /nfs/dbraw/zinc/82/53/12/969825312.db2.gz IDOBZWLCQFIELD-KRWDZBQOSA-N -1 3 406.417 3.680 20 30 HHEDHM N#CC(C(=O)Nc1ccccn1)=C([O-])c1ccc(-c2ccc3c(c2)OCCO3)s1 ZINC000138959933 970017058 /nfs/dbraw/zinc/01/70/58/970017058.db2.gz CIJHJKDRDFSMNO-CQSZACIVSA-N -1 3 405.435 3.542 20 30 HHEDHM C=CCCOCC(=O)Nc1ccc(C)c(S(=O)(=O)[N-]c2ccc(OCC)cc2)c1 ZINC000145527121 970263464 /nfs/dbraw/zinc/26/34/64/970263464.db2.gz ZCPITKJGHFLQSJ-UHFFFAOYSA-N -1 3 418.515 3.726 20 30 HHEDHM C=CC[C@H](CC)NC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccc(OC)cc2)c1 ZINC000410127691 973611732 /nfs/dbraw/zinc/61/17/32/973611732.db2.gz NWRIWCBBSAHGRT-KRWDZBQOSA-N -1 3 402.516 3.889 20 30 HHEDHM COc1c2ccccc2oc1C[N-]S(=O)(=O)c1ccc(C(F)(F)F)c(C#N)c1 ZINC000410414475 974013638 /nfs/dbraw/zinc/01/36/38/974013638.db2.gz AECQVHDUDJKJMX-UHFFFAOYSA-N -1 3 410.373 3.810 20 30 HHEDHM CSc1nc(C2CC2)cc(C(=O)NCc2ccc([O-])c(Br)c2)c1C#N ZINC000428872305 976163308 /nfs/dbraw/zinc/16/33/08/976163308.db2.gz MMIMCDRMRFCMOB-UHFFFAOYSA-N -1 3 418.316 3.951 20 30 HHEDHM N#CC(=C([O-])c1ccnc(Oc2ccc(F)cc2F)c1)c1nnc2n1CCCCC2 ZINC000434622213 980303636 /nfs/dbraw/zinc/30/36/36/980303636.db2.gz BSWSZVKULSWGMA-OAHLLOKOSA-N -1 3 409.396 3.960 20 30 HHEDHM O=C([N-][C@H](c1ccc(F)c(Cl)c1)C(F)(F)F)[C@@H]1CC(=O)N(CC(F)(F)F)C1 ZINC000436451413 981380234 /nfs/dbraw/zinc/38/02/34/981380234.db2.gz KLBMQEHWZKCJAF-PRHODGIISA-N -1 3 420.712 3.610 20 30 HHEDHM N#C[C@@H](NC(=O)c1cc2c(cc1[O-])OCO2)c1ccc(OCc2ccccc2)cc1 ZINC000436562812 981446415 /nfs/dbraw/zinc/44/64/15/981446415.db2.gz BNAPNCSCYFZKLK-LJQANCHMSA-N -1 3 402.406 3.695 20 30 HHEDHM N#Cc1cccc(-c2csc(NC(=O)[C@@H]3CCCN3C(=O)c3ccccc3[O-])n2)c1 ZINC000436623193 981480326 /nfs/dbraw/zinc/48/03/26/981480326.db2.gz FXYBBPLSQBRNCJ-SFHVURJKSA-N -1 3 418.478 3.631 20 30 HHEDHM C[C@@H](C#N)CSc1ccccc1NC(=O)N1CCN(C(=O)c2ccc([O-])cc2)CC1 ZINC000436749336 981543918 /nfs/dbraw/zinc/54/39/18/981543918.db2.gz SQPSAKIPWRFDRV-INIZCTEOSA-N -1 3 424.526 3.634 20 30 HHEDHM C[C@H](CC#N)Sc1ccccc1NC(=O)N1CCN(C(=O)c2ccc([O-])cc2)CC1 ZINC000436750765 981545407 /nfs/dbraw/zinc/54/54/07/981545407.db2.gz YKYZPFDRKUIEOO-MRXNPFEDSA-N -1 3 424.526 3.776 20 30 HHEDHM N#Cc1ccc(CN2CCCN(C(=O)c3ccc(C(F)(F)F)cc3[O-])CC2)cc1 ZINC000436765619 981553058 /nfs/dbraw/zinc/55/30/58/981553058.db2.gz QGQBDOWOSAWMHC-UHFFFAOYSA-N -1 3 403.404 3.631 20 30 HHEDHM N#Cc1ccc(O[C@@H]2CCN(C(=O)c3cc(Oc4ccccc4)ccc3[O-])C2)nc1 ZINC000436867336 981597060 /nfs/dbraw/zinc/59/70/60/981597060.db2.gz BRODCRDESPZTBQ-LJQANCHMSA-N -1 3 401.422 3.745 20 30 HHEDHM CCCCOc1ccc(C(=O)N2CCN([C@H](C#N)c3ccc(OC)cc3)CC2)c([O-])c1 ZINC000436971568 981656909 /nfs/dbraw/zinc/65/69/09/981656909.db2.gz KQQSJIMEBOJNSQ-JOCHJYFZSA-N -1 3 423.513 3.602 20 30 HHEDHM C=CCOCCCC(=O)Nc1ccc(C)c(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000438988439 983197282 /nfs/dbraw/zinc/19/72/82/983197282.db2.gz WUZUZJVGVDABDK-UHFFFAOYSA-N -1 3 406.479 3.856 20 30 HHEDHM CCS(=O)(=O)[N-]c1ccc(NC(=O)N[C@H](CCC#N)c2ccccc2)cc1OC ZINC000439117296 983257798 /nfs/dbraw/zinc/25/77/98/983257798.db2.gz IYUGXYGXVXRWQE-QGZVFWFLSA-N -1 3 416.503 3.623 20 30 HHEDHM C[C@@H](C(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2[O-])CC1)c1cccc(C#N)c1 ZINC000462149439 985121331 /nfs/dbraw/zinc/12/13/31/985121331.db2.gz HZIQSIKHLSHZBK-CQSZACIVSA-N -1 3 411.889 3.898 20 30 HHEDHM C=C(C)[C@@H]([N-]S(=O)(=O)c1c(C)csc1C(=O)OC)c1ccc(F)c(F)c1 ZINC000442741965 985198012 /nfs/dbraw/zinc/19/80/12/985198012.db2.gz YJIKAUFPIQVQIC-CQSZACIVSA-N -1 3 401.456 3.717 20 30 HHEDHM Cc1cnc([C@H]([N-]S(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)C2CC2)s1 ZINC000462417530 985390812 /nfs/dbraw/zinc/39/08/12/985390812.db2.gz NFOMSDMTQGDNSL-CQSZACIVSA-N -1 3 401.435 3.772 20 30 HHEDHM Cc1cc(C)c(S(=O)(=O)[N-]c2cc(C(=O)N[C@@H](C#N)C(C)C)ccc2C)c(C)c1 ZINC000468140710 985808006 /nfs/dbraw/zinc/80/80/06/985808006.db2.gz UAUPMLQCMAQDJG-FQEVSTJZSA-N -1 3 413.543 3.999 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCc1nc(-c2ccccc2F)cs1 ZINC000468191768 985876841 /nfs/dbraw/zinc/87/68/41/985876841.db2.gz JQWMCSJJXNNRDZ-UHFFFAOYSA-N -1 3 410.474 3.787 20 30 HHEDHM Cc1c(CN2CCSCC2)cccc1[N-]S(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000444034380 986231376 /nfs/dbraw/zinc/23/13/76/986231376.db2.gz TZVVDFVDEASEJB-UHFFFAOYSA-N -1 3 421.975 3.870 20 30 HHEDHM COc1cc(C#N)ccc1S(=O)(=O)[N-]c1cc(C(=O)N(C)C(C)C)ccc1Cl ZINC000463531784 986508347 /nfs/dbraw/zinc/50/83/47/986508347.db2.gz KGMQCHNCJKQPAJ-UHFFFAOYSA-N -1 3 421.906 3.501 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC(Cc2ccc(F)c(F)c2)CC1 ZINC000469370821 987068130 /nfs/dbraw/zinc/06/81/30/987068130.db2.gz FUYSVAJYQFDPDF-UHFFFAOYSA-N -1 3 413.468 3.968 20 30 HHEDHM Cc1cc(C)c(NC(=O)Cc2noc(CCc3c(C)[n-]c(=O)c(C#N)c3C)n2)c(C)c1 ZINC000445343762 987399888 /nfs/dbraw/zinc/39/98/88/987399888.db2.gz OSVAXFUNFNABNK-UHFFFAOYSA-N -1 3 419.485 3.550 20 30 HHEDHM Cc1cc[nH]c2nc(C(C#N)=C([O-])c3cccc(-n4ccc(C(F)(F)F)n4)c3)nc1-2 ZINC000473249845 994098993 /nfs/dbraw/zinc/09/89/93/994098993.db2.gz KFTIKGUNYUNLIS-AWEZNQCLSA-N -1 3 410.359 3.961 20 30 HHEDHM N#Cc1c(F)cccc1Oc1ccc(C(=O)NCc2nc(C(F)(F)F)n[n-]2)cc1 ZINC000481902504 994773636 /nfs/dbraw/zinc/77/36/36/994773636.db2.gz GYMHNYCWKHHLDX-UHFFFAOYSA-N -1 3 405.311 3.557 20 30 HHEDHM N#CC(=C([O-])c1cc(Br)c2c(c1)OCCO2)c1cnc2ccccc2n1 ZINC000483233908 996051490 /nfs/dbraw/zinc/05/14/90/996051490.db2.gz VCWHWXHOUMXABM-LBPRGKRZSA-N -1 3 410.227 3.654 20 30 HHEDHM COc1ccc(CNC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)cc1OC1CCCC1 ZINC000485199509 997575635 /nfs/dbraw/zinc/57/56/35/997575635.db2.gz BROMUGNRYNMXGK-UHFFFAOYSA-N -1 3 423.513 3.855 20 30 HHEDHM O=S(=O)([N-]CC(F)(F)C(F)F)c1ccc(Br)c(C(F)(F)F)c1 ZINC000486019111 998464050 /nfs/dbraw/zinc/46/40/50/998464050.db2.gz VDMUCOJERDWKQO-UHFFFAOYSA-N -1 3 418.128 3.647 20 30 HHEDHM N#Cc1ccc([N-]S(=O)(=O)c2cc(Br)cc([N+](=O)[O-])c2)c(Cl)c1 ZINC000486545982 998818460 /nfs/dbraw/zinc/81/84/60/998818460.db2.gz FRCWYLWEWDAZBX-UHFFFAOYSA-N -1 3 416.640 3.683 20 30 HHEDHM C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)NCc1ccc([O-])c(Br)c1 ZINC000486654119 998878157 /nfs/dbraw/zinc/87/81/57/998878157.db2.gz RLATXMCXJWJVHB-UHFFFAOYSA-N -1 3 420.263 3.961 20 30 HHEDHM CCOCCOc1ccc(S(=O)(=O)[N-]c2cccc(C#Cc3ccccn3)c2)cc1 ZINC000479280136 999362639 /nfs/dbraw/zinc/36/26/39/999362639.db2.gz JJTNJHZNNAZVOR-UHFFFAOYSA-N -1 3 422.506 3.698 20 30 HHEDHM N#C[C@H]([N-]C(=O)CCOCC(F)(F)C(F)(F)F)c1cccc(C(F)(F)F)c1 ZINC000480103925 999718124 /nfs/dbraw/zinc/71/81/24/999718124.db2.gz FOEPPYATKNSBOB-NSHDSACASA-N -1 3 404.257 3.991 20 30 HHEDHM C=CCCc1ccccc1NC(=O)NCC[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000505046361 1000523499 /nfs/dbraw/zinc/52/34/99/1000523499.db2.gz SGUILQSZEPNZOE-UHFFFAOYSA-N -1 3 413.952 3.620 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H]1C[C@@H]1c1ccccc1C(F)(F)F ZINC000505476770 1000801490 /nfs/dbraw/zinc/80/14/90/1000801490.db2.gz OBSUJHZWQWCAOC-QAPCUYQASA-N -1 3 403.404 3.899 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](C#N)c1cccc(C(F)(F)F)c1 ZINC000505965186 1001132050 /nfs/dbraw/zinc/13/20/50/1001132050.db2.gz HNHCBDHRMLWGPN-QGZVFWFLSA-N -1 3 402.376 3.608 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H]1CCCc2cn(C3CCCC3)nc21 ZINC000506243573 1001302665 /nfs/dbraw/zinc/30/26/65/1001302665.db2.gz ZKAMQNMVTBVQMO-FQEVSTJZSA-N -1 3 407.518 3.714 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(OC(F)(F)F)c(C#N)c1 ZINC000508224346 1002753465 /nfs/dbraw/zinc/75/34/65/1002753465.db2.gz FXGMJXFKHZPDSY-UHFFFAOYSA-N -1 3 404.348 3.617 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc(NC(=O)c2ccoc2)c1 ZINC000499603365 1002976947 /nfs/dbraw/zinc/97/69/47/1002976947.db2.gz HOUIQNAGIYZFNA-UHFFFAOYSA-N -1 3 404.426 3.692 20 30 HHEDHM Cc1nc(-c2cccnc2)[n-]c(=O)c1CCC(=O)N[C@@H](C#N)c1ccccc1Cl ZINC000499944060 1003266361 /nfs/dbraw/zinc/26/63/61/1003266361.db2.gz KOTZKMIPCKHXNW-SFHVURJKSA-N -1 3 407.861 3.520 20 30 HHEDHM Cc1ccc(C(=O)N[C@H](C)CC#N)cc1S(=O)(=O)[N-]c1cc(Cl)ccc1F ZINC000512012953 1003953686 /nfs/dbraw/zinc/95/36/86/1003953686.db2.gz XIJZBXHEQSNXEK-GFCCVEGCSA-N -1 3 409.870 3.620 20 30 HHEDHM C=CCC[C@@H](NC(=O)CNC(=O)c1ccc([O-])cc1)c1ccc(C(F)(F)F)cc1 ZINC000532755737 1007162858 /nfs/dbraw/zinc/16/28/58/1007162858.db2.gz BULSGSIRDQZWLS-GOSISDBHSA-N -1 3 406.404 3.965 20 30 HHEDHM C=CC[C@@H](CO)CNc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C)cc1[N+](=O)[O-] ZINC000539250720 1007543248 /nfs/dbraw/zinc/54/32/48/1007543248.db2.gz BZBYQCKPIDHNBH-MRXNPFEDSA-N -1 3 419.503 3.609 20 30 HHEDHM COc1ccc(-c2csc(C(C#N)=C([O-])c3ccc(-n4cncn4)cc3)n2)cc1 ZINC000517800736 1007979185 /nfs/dbraw/zinc/97/91/85/1007979185.db2.gz FPBKJGHXFZOPOK-GOSISDBHSA-N -1 3 401.451 3.889 20 30 HHEDHM CCOC(=O)c1ccc(NC(=O)c2ccc(Oc3ccc(C#N)cn3)cc2)c([O-])c1 ZINC000539971746 1008214591 /nfs/dbraw/zinc/21/45/91/1008214591.db2.gz LINMSYPWNYDWJO-UHFFFAOYSA-N -1 3 403.394 3.880 20 30 HHEDHM C=C1CCN(C(=O)c2ccc(C)c(S(=O)(=O)[N-]c3ccc(OCC)cc3)c2)CC1 ZINC000518694057 1008394217 /nfs/dbraw/zinc/39/42/17/1008394217.db2.gz FLSDLAFFYKOHAL-UHFFFAOYSA-N -1 3 414.527 3.987 20 30 HHEDHM C[C@@H]([N-]S(=O)(=O)c1cccc(Br)c1C#N)c1c(F)cccc1F ZINC000519126297 1008551336 /nfs/dbraw/zinc/55/13/36/1008551336.db2.gz YEAWIMMQAQRJPW-SECBINFHSA-N -1 3 401.232 3.638 20 30 HHEDHM C[N-]S(=O)(=O)c1cc(C(=O)N[C@@H](C)c2ccc(-c3cccc(C#N)c3)cc2)c(C)o1 ZINC000542992374 1008572758 /nfs/dbraw/zinc/57/27/58/1008572758.db2.gz NPUPRVXNSSVOBV-AWEZNQCLSA-N -1 3 423.494 3.526 20 30 HHEDHM N#Cc1ccc2c(c1)N(C(=O)c1cccc(S(=O)(=O)[N-]c3ccccc3F)c1)CC2 ZINC000550523397 1010000349 /nfs/dbraw/zinc/00/03/49/1010000349.db2.gz PGRDPZMWPNEEGH-UHFFFAOYSA-N -1 3 421.453 3.701 20 30 HHEDHM Cc1nn(-c2ccccn2)c2nc(C3CC3)cc(C([O-])=C(C#N)c3cc(C)nc(C)n3)c12 ZINC000537476547 1012984054 /nfs/dbraw/zinc/98/40/54/1012984054.db2.gz CIEYAABBCQJRKI-GOSISDBHSA-N -1 3 423.480 3.898 20 30 HHEDHM O=[N+]([O-])c1cc(Cl)cc(/C=N\C[C@H]2CN(Cc3ccccc3)CCCO2)c1[O-] ZINC000760977026 1074763645 /nfs/dbraw/zinc/76/36/45/1074763645.db2.gz BOQZIDLWQVYFEW-JGVLGKFESA-N -1 3 403.866 3.664 20 30 HHEDHM CC(C)Sc1ccccc1NC(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000760991176 1075097087 /nfs/dbraw/zinc/09/70/87/1075097087.db2.gz LDZGNMRHVQJUHX-CQSZACIVSA-N -1 3 417.556 3.643 20 30 HHEDHM CCOc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)O[C@H](C)CC#N)c2)cc1 ZINC000761186154 1075573911 /nfs/dbraw/zinc/57/39/11/1075573911.db2.gz UYCLELIRMAJYGU-OAHLLOKOSA-N -1 3 402.472 3.654 20 30 HHEDHM Cc1nc(-c2ccc(NC(=O)N3CCO[C@H](c4cccc(C#N)c4)C3)cc2)cc(=O)[n-]1 ZINC000761218703 1075636720 /nfs/dbraw/zinc/63/67/20/1075636720.db2.gz KQGJLXALKISPRL-NRFANRHFSA-N -1 3 415.453 3.635 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@H](c2ccccc2Cl)OC[C@H]1C ZINC000303436145 971722292 /nfs/dbraw/zinc/72/22/92/971722292.db2.gz BAYABCTUUBIXIT-ZUOKHONESA-N -1 3 413.905 3.850 20 30 HHEDHM Cc1c2ccccc2sc1C(=O)COC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000008251475 961489413 /nfs/dbraw/zinc/48/94/13/961489413.db2.gz NOBRQIKBMKAXEL-UHFFFAOYSA-N -1 3 408.479 3.745 20 30 HHEDHM Cc1c(C)n(Cc2ccccc2)c(NC(=O)COC(=O)c2ccc([O-])cc2)c1C#N ZINC000008524083 961558924 /nfs/dbraw/zinc/55/89/24/961558924.db2.gz LLZOJFOEIRRBFX-UHFFFAOYSA-N -1 3 403.438 3.526 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(-c2cn3ccccc3n2)cc1 ZINC000010322147 961793174 /nfs/dbraw/zinc/79/31/74/961793174.db2.gz GNMMLLFRYBCVHL-UHFFFAOYSA-N -1 3 411.465 3.749 20 30 HHEDHM CCOc1ccc(N(CCC#N)C(=O)COC(=O)c2cc(Cl)c(Cl)[n-]2)cc1 ZINC000011809486 962194619 /nfs/dbraw/zinc/19/46/19/962194619.db2.gz QPIWPYWCQHRGCS-UHFFFAOYSA-N -1 3 410.257 3.824 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H]1CCSc2ccc(Cl)cc21 ZINC000016299568 963007290 /nfs/dbraw/zinc/00/72/90/963007290.db2.gz SFSJNNQOGUFDLB-QGZVFWFLSA-N -1 3 401.919 3.803 20 30 HHEDHM N#Cc1cc([N-]S(=O)(=O)c2ccc3c(c2)CCCO3)ccc1OCC(F)(F)F ZINC000537839433 1013401311 /nfs/dbraw/zinc/40/13/11/1013401311.db2.gz IAAIUWDYGWFFRS-UHFFFAOYSA-N -1 3 412.389 3.625 20 30 HHEDHM C=C(C)CN(CC)C(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccc(OC)cc2)c1 ZINC000021007247 963413155 /nfs/dbraw/zinc/41/31/55/963413155.db2.gz QORLZMIZHNVGDF-UHFFFAOYSA-N -1 3 402.516 3.843 20 30 HHEDHM COc1ccc([C@@H](NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c2ccccc2)cc1 ZINC000025388292 964260361 /nfs/dbraw/zinc/26/03/61/964260361.db2.gz BVKREIMCBUAGIP-DEOSSOPVSA-N -1 3 415.493 3.710 20 30 HHEDHM C=CCn1nnnc1S[C@H](C)c1nc(=O)c2c(-c3cccs3)csc2[n-]1 ZINC000052894919 965014538 /nfs/dbraw/zinc/01/45/38/965014538.db2.gz AFOPZLYXEASBEG-SECBINFHSA-N -1 3 402.530 3.739 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C)CCc1ccc(OC(C)C)cc1 ZINC000055700830 966024799 /nfs/dbraw/zinc/02/47/99/966024799.db2.gz LHJIYNADLXYJKN-INIZCTEOSA-N -1 3 409.530 3.721 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)cc2Cl)ccc1F ZINC000045266354 967397957 /nfs/dbraw/zinc/39/79/57/967397957.db2.gz PEFAHJYMCDSFFH-UHFFFAOYSA-N -1 3 403.262 3.849 20 30 HHEDHM CCOc1ccc(N2C(=O)c3ccc(C([O-])=C(C#N)c4ccccn4)cc3C2=O)cc1 ZINC000046440522 967802149 /nfs/dbraw/zinc/80/21/49/967802149.db2.gz GSTVDAMWWQZUHU-FQEVSTJZSA-N -1 3 411.417 3.771 20 30 HHEDHM C=CCNC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(OCC(C)C)cc2)cc1 ZINC000047454404 968202075 /nfs/dbraw/zinc/20/20/75/968202075.db2.gz BJHWZOIMGVGEFX-UHFFFAOYSA-N -1 3 403.504 3.830 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N(C)[C@H](C)c2cccc(Cl)c2)ccc1F ZINC000105892805 969271462 /nfs/dbraw/zinc/27/14/62/969271462.db2.gz LTQNJKXXPKPWEO-CYBMUJFWSA-N -1 3 410.898 3.777 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@H](C)c2cccc(OC(C)C)c2)ccc1F ZINC000107582139 969316975 /nfs/dbraw/zinc/31/69/75/969316975.db2.gz AXEIRGCTSSHGRO-OAHLLOKOSA-N -1 3 420.506 3.568 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)NCC(C)(C)c2cccc(Cl)c2)ccc1F ZINC000109398052 969511726 /nfs/dbraw/zinc/51/17/26/969511726.db2.gz YUOLRUOHZYHPHW-UHFFFAOYSA-N -1 3 424.925 3.651 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CC[C@@H](C)Sc3ccccc32)ccc1F ZINC000116827746 969925083 /nfs/dbraw/zinc/92/50/83/969925083.db2.gz ZPSKRBPGEMGQJU-CQSZACIVSA-N -1 3 420.531 3.821 20 30 HHEDHM C=C(Cl)C[N-]S(=O)(=O)c1cc(Br)c(C)cc1Br ZINC000125699808 969971747 /nfs/dbraw/zinc/97/17/47/969971747.db2.gz XASSFOFVRHMZDV-UHFFFAOYSA-N -1 3 403.523 3.551 20 30 HHEDHM N#Cc1c(F)cccc1C(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2[O-])CC1 ZINC000427621805 975213459 /nfs/dbraw/zinc/21/34/59/975213459.db2.gz FRWWVAKNQYTIPV-UHFFFAOYSA-N -1 3 401.825 3.547 20 30 HHEDHM C=CCCCS(=O)(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1 ZINC000427784377 975286885 /nfs/dbraw/zinc/28/68/85/975286885.db2.gz NVCZMDRNXCHZRU-UHFFFAOYSA-N -1 3 414.936 3.849 20 30 HHEDHM Cc1cc(N2CCCS2(=O)=O)ccc1C([O-])=C(C#N)c1ncc(C(C)(C)C)s1 ZINC000430619873 977657329 /nfs/dbraw/zinc/65/73/29/977657329.db2.gz BLOJPTWKDBQBOQ-INIZCTEOSA-N -1 3 417.556 3.779 20 30 HHEDHM N[C@@](C(=O)NCc1ccc([O-])c(F)c1)(c1cccc(C(F)(F)F)c1)C(F)(F)F ZINC000431794449 978518201 /nfs/dbraw/zinc/51/82/01/978518201.db2.gz LNMLTOCPZLTJLN-OAHLLOKOSA-N -1 3 410.289 3.583 20 30 HHEDHM CCC(CC)c1cc(C[N-]S(=O)(=O)c2ccc(C#N)c(Br)c2)on1 ZINC000433859236 979631090 /nfs/dbraw/zinc/63/10/90/979631090.db2.gz NQWTUNYBIZCSBV-UHFFFAOYSA-N -1 3 412.309 3.691 20 30 HHEDHM CC1(C)CCCN(C(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3F)cc2)[C@H]1C#N ZINC000434444942 980185343 /nfs/dbraw/zinc/18/53/43/980185343.db2.gz GBSHOVHHKBSSJU-IBGZPJMESA-N -1 3 415.490 3.781 20 30 HHEDHM CC[C@@](C)(COc1ncccc1Cl)NC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000435397115 980838243 /nfs/dbraw/zinc/83/82/43/980838243.db2.gz COYQVUUXGGOHFZ-NRFANRHFSA-N -1 3 416.909 3.621 20 30 HHEDHM N#C[C@@H](NC(=O)C[C@H](NC(=O)c1ccc([O-])cc1)c1ccccc1)c1ccccc1F ZINC000436630831 981483871 /nfs/dbraw/zinc/48/38/71/981483871.db2.gz QSBZOSQLPJZWBG-FCHUYYIVSA-N -1 3 417.440 3.774 20 30 HHEDHM N#Cc1cnc2ccc(Cl)cc2c1NC1CCN(C(=O)c2ccccc2[O-])CC1 ZINC000436943656 981636962 /nfs/dbraw/zinc/63/69/62/981636962.db2.gz NDVJWROTMAUHEW-UHFFFAOYSA-N -1 3 406.873 3.604 20 30 HHEDHM CCCCOc1ccc(C(=O)N2CCN([C@@H](C#N)c3ccc(OC)cc3)CC2)c([O-])c1 ZINC000436971571 981656894 /nfs/dbraw/zinc/65/68/94/981656894.db2.gz KQQSJIMEBOJNSQ-QFIPXVFZSA-N -1 3 423.513 3.602 20 30 HHEDHM N#CC1CCC(CNC(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3F)c2)CC1 ZINC000441687247 984395889 /nfs/dbraw/zinc/39/58/89/984395889.db2.gz KEHUQMPSJXJOLO-UHFFFAOYSA-N -1 3 415.490 3.686 20 30 HHEDHM N#Cc1ccccc1Oc1ccc(NC(=O)C(=O)NCc2ccc([O-])c(F)c2)cc1F ZINC000442000725 984587549 /nfs/dbraw/zinc/58/75/49/984587549.db2.gz MLTFFEYFVDNDDV-UHFFFAOYSA-N -1 3 423.375 3.589 20 30 HHEDHM COc1cc(F)c([N-]S(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)cc1OC ZINC000443400347 985553768 /nfs/dbraw/zinc/55/37/68/985553768.db2.gz PXSNQNOUULAONB-UHFFFAOYSA-N -1 3 404.341 3.534 20 30 HHEDHM Cc1sc(C[N-]S(=O)(=O)c2cc(Br)cc(C#N)c2)nc1C(C)C ZINC000443465961 985640987 /nfs/dbraw/zinc/64/09/87/985640987.db2.gz IKUVPPBKFJLKHA-UHFFFAOYSA-N -1 3 414.350 3.688 20 30 HHEDHM C=CCCN(C)C(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccc(OCC)cc2)c1 ZINC000469886218 987523084 /nfs/dbraw/zinc/52/30/84/987523084.db2.gz ZMVDLWUTLMOQTR-UHFFFAOYSA-N -1 3 402.516 3.843 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(-c2nc(-c3ccc(C(C)C)nc3)no2)ccc1F ZINC000445501599 987563328 /nfs/dbraw/zinc/56/33/28/987563328.db2.gz GVSFZJOVOQEPHY-UHFFFAOYSA-N -1 3 402.451 3.525 20 30 HHEDHM Cc1ccc(C(=O)N[C@H](C#N)C(C)C)cc1S(=O)(=O)[N-]c1cc(Cl)ccc1F ZINC000470582115 988595334 /nfs/dbraw/zinc/59/53/34/988595334.db2.gz LXSJAYYAIHYPBR-QGZVFWFLSA-N -1 3 423.897 3.866 20 30 HHEDHM CC(C)NC(=O)NCc1ccc(C([O-])=C(C#N)c2cc(C(F)(F)F)ccn2)cc1 ZINC000464466317 988641405 /nfs/dbraw/zinc/64/14/05/988641405.db2.gz HUIFVRNMWLBKMP-MRXNPFEDSA-N -1 3 404.392 3.798 20 30 HHEDHM Cc1cn([C@H](C)c2ccccc2)nc1NC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000472821826 993757531 /nfs/dbraw/zinc/75/75/31/993757531.db2.gz FLZKPMMTNRFRMD-QGZVFWFLSA-N -1 3 403.486 3.961 20 30 HHEDHM C=C(C)CN(Cc1ccccc1)C(=O)CCc1c(C)nc(-c2ccncc2)[n-]c1=O ZINC000473372742 994232402 /nfs/dbraw/zinc/23/24/02/994232402.db2.gz XFTVHKCLKDUZGH-UHFFFAOYSA-N -1 3 402.498 3.678 20 30 HHEDHM Cn1ccc([C@H]([N-]S(=O)(=O)c2cc(C#N)ccc2Cl)c2ccc(Cl)cc2)n1 ZINC000476225181 996689000 /nfs/dbraw/zinc/68/90/00/996689000.db2.gz SPXAFEAKCPPVGL-GOSISDBHSA-N -1 3 421.309 3.666 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(C2CC2)c2ccc(Cl)cc21 ZINC000484341670 996715175 /nfs/dbraw/zinc/71/51/75/996715175.db2.gz OZAGHDQQJUMGKP-UHFFFAOYSA-N 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C=CCn1c(S[C@H](C)c2nc(C)cc(=O)[n-]2)nnc1[C@@H]1COc2ccccc2O1 ZINC000488035615 999354976 /nfs/dbraw/zinc/35/49/76/999354976.db2.gz XHVLZRBGACZHJT-CJNGLKHVSA-N -1 3 411.487 3.634 20 30 HHEDHM CCCN(CCC)S(=O)(=O)c1ccc(C([O-])=C(C#N)c2nc3ccccc3[nH]2)cc1 ZINC000479687545 999537942 /nfs/dbraw/zinc/53/79/42/999537942.db2.gz GVOWDGGCXCBUNU-SFHVURJKSA-N -1 3 424.526 3.864 20 30 HHEDHM COCC[C@@H]([N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1C#N)c1ccc(C)o1 ZINC000479908803 999644577 /nfs/dbraw/zinc/64/45/77/999644577.db2.gz AFVNZJXROSQNRC-CQSZACIVSA-N -1 3 402.394 3.535 20 30 HHEDHM Cc1ccc2c(ncc(C#N)c2NCc2nc(C(F)(F)F)n[n-]2)c1Br ZINC000480193063 999741255 /nfs/dbraw/zinc/74/12/55/999741255.db2.gz CTYFWLZGTIBBIN-UHFFFAOYSA-N -1 3 411.185 3.926 20 30 HHEDHM COc1ccccc1SC[C@H](C)CNC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000505095601 1000548317 /nfs/dbraw/zinc/54/83/17/1000548317.db2.gz ZHAOQKITLNWMAC-CQSZACIVSA-N -1 3 413.543 3.762 20 30 HHEDHM Cc1nc(-c2ccc(NC(=O)[C@H](C#N)c3ccc(C(F)(F)F)cn3)cc2)cc(=O)[n-]1 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LUBYAMRFOJELQX-AWEZNQCLSA-N -1 3 408.502 3.684 20 30 HHEDHM N#Cc1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc4c(c3)CC(=O)N4)cc2)cc1 ZINC000519060148 1008514083 /nfs/dbraw/zinc/51/40/83/1008514083.db2.gz IZJCVULSWDEKMB-UHFFFAOYSA-N -1 3 405.435 3.646 20 30 HHEDHM Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)c3ncc(C#N)cc3C)cc2)cc1 ZINC000549226687 1008796834 /nfs/dbraw/zinc/79/68/34/1008796834.db2.gz RURNTEYAUQDQQK-UHFFFAOYSA-N -1 3 406.467 3.623 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(-c2nc(C[C@@H](C)c3ccccc3)no2)ccc1F ZINC000546465405 1009486091 /nfs/dbraw/zinc/48/60/91/1009486091.db2.gz AEQFROWQTCFOKT-CQSZACIVSA-N -1 3 401.463 3.686 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(-c2nc(-c3cnc4ccccc4c3)no2)ccc1F ZINC000544877961 1010457197 /nfs/dbraw/zinc/45/71/97/1010457197.db2.gz KKIIMLCSXAUHGE-UHFFFAOYSA-N -1 3 410.430 3.555 20 30 HHEDHM N#C[C@@H]([N-]S(=O)(=O)c1ccccc1OC(F)F)c1cccc(C(F)(F)F)c1 ZINC000536126633 1011249041 /nfs/dbraw/zinc/24/90/41/1011249041.db2.gz XFLOVSFHSILAPL-GFCCVEGCSA-N -1 3 406.332 3.850 20 30 HHEDHM 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1075235538 /nfs/dbraw/zinc/23/55/38/1075235538.db2.gz PHBHZHUJAPNMAN-OAHLLOKOSA-N -1 3 419.359 3.634 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@H](c2ccccc2Cl)OC[C@@H]1C ZINC000303436138 971722312 /nfs/dbraw/zinc/72/23/12/971722312.db2.gz BAYABCTUUBIXIT-RNODOKPDSA-N -1 3 413.905 3.850 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2[C@H](C)C[C@@H](c3ccccc3)[C@H]2C)ccc1F ZINC000303921988 972498653 /nfs/dbraw/zinc/49/86/53/972498653.db2.gz OJNZJKGBFGHZIC-GPMSIDNRSA-N -1 3 416.518 3.697 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](c1cccs1)c1ccc(F)cc1 ZINC000009900608 961706484 /nfs/dbraw/zinc/70/64/84/961706484.db2.gz FMFBVHYNAGDPHP-OAQYLSRUSA-N -1 3 409.486 3.902 20 30 HHEDHM N#Cc1nccn1Cc1nc(=O)c2c(-c3ccc(Br)cc3)csc2[n-]1 ZINC000537796540 1013357331 /nfs/dbraw/zinc/35/73/31/1013357331.db2.gz SDFKAAHMBRRRIB-UHFFFAOYSA-N -1 3 412.272 3.943 20 30 HHEDHM Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)COC(=O)c2ccc([O-])cc2)c1C#N ZINC000016579105 963065884 /nfs/dbraw/zinc/06/58/84/963065884.db2.gz 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SUBYOIGTYHZBHY-UHFFFAOYSA-N -1 3 417.289 3.527 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2ccccc2OCCCC)ccc1F ZINC000056028891 966187013 /nfs/dbraw/zinc/18/70/13/966187013.db2.gz BNLNRDUVBABWJB-UHFFFAOYSA-N -1 3 406.479 3.721 20 30 HHEDHM CN(C)c1ccc(C(=O)c2ccccc2C([O-])=C(C#N)c2ccccn2)cc1[N+](=O)[O-] ZINC000041480314 966572642 /nfs/dbraw/zinc/57/26/42/966572642.db2.gz QEXSFZOAXKZPHC-GOSISDBHSA-N -1 3 414.421 3.777 20 30 HHEDHM C=CCOc1cccnc1C(=O)[N-]c1nnc(SCc2ccc(C#N)cc2)s1 ZINC000538192787 1013750720 /nfs/dbraw/zinc/75/07/20/1013750720.db2.gz FHRDJGSFOHKNIP-UHFFFAOYSA-N -1 3 409.496 3.914 20 30 HHEDHM Cc1cc(C([O-])=C(C#N)c2ccc3ccccc3n2)cc(S(=O)(=O)N(C)C)c1C ZINC000047375444 968163764 /nfs/dbraw/zinc/16/37/64/968163764.db2.gz AJESSYPDGIASME-GOSISDBHSA-N -1 3 407.495 3.592 20 30 HHEDHM N#Cc1cccc(COc2cccc(NC(=O)Nc3ccc4c(c3)C(=O)[N-]C4=O)c2)c1 ZINC000065797864 968647982 /nfs/dbraw/zinc/64/79/82/968647982.db2.gz RRXHYGGFRMSCKX-UHFFFAOYSA-N -1 3 412.405 3.665 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@H](C)c2cccc3ccccc32)ccc1F ZINC000105922619 969274293 /nfs/dbraw/zinc/27/42/93/969274293.db2.gz UPLZMYVVRPRHFQ-OAHLLOKOSA-N -1 3 412.486 3.934 20 30 HHEDHM N#CC(C(=O)Nc1ccccn1)=C([O-])c1ccc(-c2ccc3c(c2)OCCO3)s1 ZINC000138959808 970016938 /nfs/dbraw/zinc/01/69/38/970016938.db2.gz CIJHJKDRDFSMNO-AWEZNQCLSA-N -1 3 405.435 3.542 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc2oc(C(F)(F)F)nc2c1 ZINC000142904809 970173834 /nfs/dbraw/zinc/17/38/34/970173834.db2.gz WPBYKAVGDAFQMU-UHFFFAOYSA-N -1 3 404.348 3.595 20 30 HHEDHM C[C@@H](C#N)CN(C(=O)c1c[n-]c2c(Cl)cc(Br)cc2c1=O)C1CC1 ZINC000430579318 977641474 /nfs/dbraw/zinc/64/14/74/977641474.db2.gz CGCJGGNKBRVQLN-VIFPVBQESA-N -1 3 408.683 3.708 20 30 HHEDHM CC(C)(C)c1cnc(C(C#N)=C([O-])c2ccc3c(c2)CCCN3S(C)(=O)=O)s1 ZINC000430611882 977655060 /nfs/dbraw/zinc/65/50/60/977655060.db2.gz PXNKUYOOOMMVMC-OAHLLOKOSA-N -1 3 417.556 3.643 20 30 HHEDHM CC(C)(C)c1cnc(C(C#N)=C([O-])c2ccc3c(c2)CCCN3S(C)(=O)=O)s1 ZINC000430611879 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410.218 3.888 20 30 HHEDHM Cc1ccc([O-])c(C(=O)Nc2nc(CC(=O)N[C@]3(C#N)CCC[C@@H](C)C3)cs2)c1 ZINC000436639100 981488432 /nfs/dbraw/zinc/48/84/32/981488432.db2.gz NAKXPFVQBYMAKV-SPLOXXLWSA-N -1 3 412.515 3.541 20 30 HHEDHM CC1(C)Cc2ccc(C(=O)Nc3ccc4c(c3)CCC(=O)N4CCCC#N)c([O-])c2O1 ZINC000436839468 981585293 /nfs/dbraw/zinc/58/52/93/981585293.db2.gz MNQCFRNLQZHBMW-UHFFFAOYSA-N -1 3 419.481 3.941 20 30 HHEDHM CC(=O)Nc1cc(F)c(S(=O)(=O)[N-][C@H](CCC#N)c2ccccc2)cc1Cl ZINC000438953546 983175496 /nfs/dbraw/zinc/17/54/96/983175496.db2.gz ZMFXKUNVSYKCSX-MRXNPFEDSA-N -1 3 409.870 3.761 20 30 HHEDHM C=CCN(CC(F)(F)F)C(=O)C[C@H](NC(=O)c1ccc([O-])cc1)c1ccccc1 ZINC000439052296 983228611 /nfs/dbraw/zinc/22/86/11/983228611.db2.gz DSOWHUGJYZCLBA-SFHVURJKSA-N -1 3 406.404 3.830 20 30 HHEDHM CCc1cc(=O)[n-]c(-c2cccc(NC(=O)C(=O)N(CCC#N)CC(CC)CC)c2)n1 ZINC000439607991 983469725 /nfs/dbraw/zinc/46/97/25/983469725.db2.gz WFRLRXWIXHUXEH-UHFFFAOYSA-N -1 3 423.517 3.529 20 30 HHEDHM 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20 30 HHEDHM N#Cc1ccc(CSc2ccccc2C(=O)NCc2nc(C(F)(F)F)n[n-]2)cc1 ZINC000482221923 995206499 /nfs/dbraw/zinc/20/64/99/995206499.db2.gz PYIWPMKSDFBILQ-UHFFFAOYSA-N -1 3 417.416 3.917 20 30 HHEDHM COc1cc(C([O-])=C(C#N)c2cnc3ccccc3n2)cc(OC)c1Br ZINC000483192774 996029639 /nfs/dbraw/zinc/02/96/39/996029639.db2.gz GKTKLNWHAIKYNJ-GFCCVEGCSA-N -1 3 412.243 3.900 20 30 HHEDHM Cc1c(C([O-])=C(C#N)c2nccc3ccccc32)sc2nc3n(c(=O)c12)CCC3 ZINC000483235016 996051914 /nfs/dbraw/zinc/05/19/14/996051914.db2.gz KTJYGWOSTREDTN-HNNXBMFYSA-N -1 3 400.463 3.751 20 30 HHEDHM CC[C@H]([N-]C(=O)C(=O)Nc1ccc(OC(F)F)c(C(F)(F)F)c1)C(F)(F)F ZINC000484401035 996748000 /nfs/dbraw/zinc/74/80/00/996748000.db2.gz FDUJTIDYWVLRNV-VIFPVBQESA-N -1 3 408.245 3.702 20 30 HHEDHM Cc1cc(F)cc(C)c1S(=O)(=O)[N-]c1ccc2c(c1)CCC(=O)N2CCCC#N ZINC000485397231 997826087 /nfs/dbraw/zinc/82/60/87/997826087.db2.gz SVFFCKIXBBPNEH-UHFFFAOYSA-N -1 3 415.490 3.826 20 30 HHEDHM COc1ccc(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)cc1Br ZINC000486106847 998553762 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N#C[C@H](NC(=O)c1cc(F)cc2n[n-]nc21)c1ccc(OCc2ccccc2)cc1 ZINC000503339387 1005393560 /nfs/dbraw/zinc/39/35/60/1005393560.db2.gz GCINGSKLHQQXEH-FQEVSTJZSA-N -1 3 401.401 3.671 20 30 HHEDHM O=C([N-][C@@H](c1cccc(F)c1F)C(F)(F)F)C1CCN(CC(F)(F)F)CC1 ZINC000504299195 1005592385 /nfs/dbraw/zinc/59/23/85/1005592385.db2.gz RXNJGYZZOURHTE-ZDUSSCGKSA-N -1 3 404.301 3.959 20 30 HHEDHM N#CCc1ccc(OCc2cccc(NC(=O)c3cc([N+](=O)[O-])c[n-]c3=O)c2)cc1 ZINC000515576965 1006546144 /nfs/dbraw/zinc/54/61/44/1006546144.db2.gz FDYZZGMOTIJNRN-UHFFFAOYSA-N -1 3 404.382 3.593 20 30 HHEDHM Cc1c(C([O-])=C(C#N)c2ccc(C(F)(F)F)cn2)cnn1CCO[C@H]1CCCCO1 ZINC000534673972 1006651710 /nfs/dbraw/zinc/65/17/10/1006651710.db2.gz CBMWQOIZWSPDMA-YJBOKZPZSA-N -1 3 422.407 3.639 20 30 HHEDHM Cc1c(C([O-])=C(C#N)c2ccc(C(F)(F)F)cn2)cnn1CCO[C@@H]1CCCCO1 ZINC000534673969 1006652018 /nfs/dbraw/zinc/65/20/18/1006652018.db2.gz CBMWQOIZWSPDMA-CRAIPNDOSA-N -1 3 422.407 3.639 20 30 HHEDHM C=CCN(Cc1ccccc1F)C(=O)c1cc(NC(=O)c2cnoc2C)ccc1[O-] ZINC000538838670 1007110492 /nfs/dbraw/zinc/11/04/92/1007110492.db2.gz FMJQXZKGQMTGQM-UHFFFAOYSA-N -1 3 409.417 3.908 20 30 HHEDHM C=CCC[C@H](NC(=O)CNC(=O)c1ccc([O-])cc1)c1ccc(C(F)(F)F)cc1 ZINC000532755738 1007163270 /nfs/dbraw/zinc/16/32/70/1007163270.db2.gz BULSGSIRDQZWLS-SFHVURJKSA-N -1 3 406.404 3.965 20 30 HHEDHM C=CCc1cc(C([O-])=C(C#N)c2nc(C(=O)OCC)cs2)cc(OC)c1OC ZINC000517926643 1008060010 /nfs/dbraw/zinc/06/00/10/1008060010.db2.gz WPROMRKKZNNLES-AWEZNQCLSA-N -1 3 400.456 3.556 20 30 HHEDHM Cc1ccc([O-])c(C(=O)Nc2nc(CC(=O)Nc3cc(C#N)ccc3C)cs2)c1 ZINC000546209171 1009234458 /nfs/dbraw/zinc/23/44/58/1009234458.db2.gz GFLBNHHNDFFEEG-UHFFFAOYSA-N -1 3 406.467 3.771 20 30 HHEDHM Cn1ccc([C@H]([N-]S(=O)(=O)c2cccc(Cl)c2C#N)c2ccc(Cl)cc2)n1 ZINC000546540059 1009562211 /nfs/dbraw/zinc/56/22/11/1009562211.db2.gz CVFKATGLWQQVLJ-GOSISDBHSA-N -1 3 421.309 3.666 20 30 HHEDHM N#Cc1ccc(CN(C(=O)NCc2ccc([O-])c(Br)c2)C2CC2)cc1 ZINC000544286684 1009905336 /nfs/dbraw/zinc/90/53/36/1009905336.db2.gz BRLCKYKSDCXZDP-UHFFFAOYSA-N -1 3 400.276 3.901 20 30 HHEDHM CCOC(=O)c1cc(C)cc(Br)c1[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000547327418 1010254813 /nfs/dbraw/zinc/25/48/13/1010254813.db2.gz NNZPGSNRHBEFTB-UHFFFAOYSA-N -1 3 423.288 3.607 20 30 HHEDHM N#CC(=C([O-])c1cccc(NC(=O)c2ccc(Br)cc2)c1)c1ccncn1 ZINC000544816154 1010409065 /nfs/dbraw/zinc/40/90/65/1010409065.db2.gz ZRADHEQKFOEHON-KRWDZBQOSA-N -1 3 421.254 3.981 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCc1nc(CCCOCCc2ccccc2)no1 ZINC000544993745 1010540952 /nfs/dbraw/zinc/54/09/52/1010540952.db2.gz OTHQFRVEDUQZBC-UHFFFAOYSA-N -1 3 406.486 3.636 20 30 HHEDHM N#C[C@H]([N-]S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2)c1cccc(C(F)(F)F)c1 ZINC000536124948 1011247139 /nfs/dbraw/zinc/24/71/39/1011247139.db2.gz BMKXOOGZVISEPR-KRWDZBQOSA-N -1 3 423.416 3.523 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(NC[C@H]2CCCO2)c(F)c1 ZINC000523515626 1012040580 /nfs/dbraw/zinc/04/05/80/1012040580.db2.gz SEYGNTOWTRVVBO-MRXNPFEDSA-N -1 3 412.465 3.577 20 30 HHEDHM Cc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1C(=O)N1CCC(CC#N)CC1 ZINC000541979859 1012851996 /nfs/dbraw/zinc/85/19/96/1012851996.db2.gz ZGYDERDMRYNMFE-UHFFFAOYSA-N -1 3 415.490 3.701 20 30 HHEDHM COc1cc(Br)c(F)cc1S(=O)(=O)[N-][C@@H](C)c1cccc(C#N)c1 ZINC000611539617 1072129263 /nfs/dbraw/zinc/12/92/63/1072129263.db2.gz VBKOFFINHBFIHL-JTQLQIEISA-N -1 3 413.268 3.508 20 30 HHEDHM N#CCOc1cc(F)ccc1[N-]S(=O)(=O)/C=C\c1ccccc1Br ZINC000760361071 1072277195 /nfs/dbraw/zinc/27/71/95/1072277195.db2.gz KODOBIVXDFPKBT-YFHOEESVSA-N -1 3 411.252 3.903 20 30 HHEDHM COc1ccccc1[C@H]([N-]S(=O)(=O)c1ccc(C#N)o1)c1ccccc1Cl ZINC000572504819 1073289307 /nfs/dbraw/zinc/28/93/07/1073289307.db2.gz JIWXSAGUJASVPI-LJQANCHMSA-N -1 3 402.859 3.881 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC(CCc2ccc(O)cc2)CC1 ZINC000589973136 1073418464 /nfs/dbraw/zinc/41/84/64/1073418464.db2.gz MMVMHEGUHFGAGS-UHFFFAOYSA-N -1 3 407.514 3.785 20 30 HHEDHM Cc1cc(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)n(-c2ccc(Cl)cc2)n1 ZINC000590772030 1074011660 /nfs/dbraw/zinc/01/16/60/1074011660.db2.gz AYPHOWBGMBEXRO-UHFFFAOYSA-N -1 3 409.877 3.995 20 30 HHEDHM N#Cc1cccc(N2C[C@]3(CCN(Cc4ccc(Cl)cc4C(=O)[O-])C3)CC2=O)c1 ZINC001142657215 1074019117 /nfs/dbraw/zinc/01/91/17/1074019117.db2.gz QUNYDXDINWBESS-JOCHJYFZSA-N -1 3 409.873 3.539 20 30 HHEDHM C=CCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2[N-]S(C)(=O)=O)cc1 ZINC000591367208 1074268518 /nfs/dbraw/zinc/26/85/18/1074268518.db2.gz IZHZIDCGOUHDAM-UHFFFAOYSA-N -1 3 414.405 3.894 20 30 HHEDHM COc1ccc(C=NN2C(=S)N=NC2c2ccc(C)cc2)c(Br)c1[O-] ZINC000761016776 1075191114 /nfs/dbraw/zinc/19/11/14/1075191114.db2.gz ZHERJWWLLIZCOC-UHFFFAOYSA-N -1 3 419.304 3.901 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@H](c2ccc(F)cc2)C2CCC2)ccc1F ZINC000303188392 971550381 /nfs/dbraw/zinc/55/03/81/971550381.db2.gz FFNSIPDKUCHUDE-FQEVSTJZSA-N -1 3 420.481 3.700 20 30 HHEDHM N#CC(Cn1[n-]c(C(F)(F)F)cc1=O)C(=O)Nc1ncc(-c2ccccc2)s1 ZINC000542189709 1013131434 /nfs/dbraw/zinc/13/14/34/1013131434.db2.gz WZYDHUGARCPWKN-NSHDSACASA-N -1 3 407.377 3.509 20 30 HHEDHM Cc1ccc2[n-]cc(C(=O)Nc3ccc4c(c3)CCC(=O)N4CCCC#N)c(=O)c2c1 ZINC000553189064 1013148318 /nfs/dbraw/zinc/14/83/18/1013148318.db2.gz YWZWKNYZTSEXHW-UHFFFAOYSA-N -1 3 414.465 3.672 20 30 HHEDHM Cc1cc(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)ccc1Oc1cccnc1 ZINC000057309486 965395163 /nfs/dbraw/zinc/39/51/63/965395163.db2.gz MDGHGNXPKRLHLS-UHFFFAOYSA-N -1 3 402.454 3.930 20 30 HHEDHM C=CCNC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(OC(C)C)c(C)c2)cc1 ZINC000055580927 965935097 /nfs/dbraw/zinc/93/50/97/965935097.db2.gz BVAWHZHDDWTOSB-UHFFFAOYSA-N -1 3 403.504 3.891 20 30 HHEDHM CCOc1ccc(S(=O)(=O)[N-]c2ccc(OCC(F)(F)F)c(C#N)c2)cc1 ZINC000055595692 965951215 /nfs/dbraw/zinc/95/12/15/965951215.db2.gz KNIUFLZLADGYFM-UHFFFAOYSA-N -1 3 400.378 3.699 20 30 HHEDHM C=C1CCN(C(=O)c2cc(S(=O)(=O)[N-]c3ccc(OC)cc3)ccc2C)CC1 ZINC000111073389 969772212 /nfs/dbraw/zinc/77/22/12/969772212.db2.gz YTORTNXGCHFKMM-UHFFFAOYSA-N -1 3 400.500 3.597 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCCC[C@H]2Cc2ccccc2)ccc1F ZINC000116665832 969912531 /nfs/dbraw/zinc/91/25/31/969912531.db2.gz LHEIAGBLPWYCSO-IBGZPJMESA-N -1 3 416.518 3.527 20 30 HHEDHM Cc1cccc(NC(=O)C(C#N)=C([O-])c2csc(-c3ccc([N+](=O)[O-])cc3)n2)c1 ZINC000140309486 970072479 /nfs/dbraw/zinc/07/24/79/970072479.db2.gz LOFZVCQSGXGIOC-INIZCTEOSA-N -1 3 406.423 3.988 20 30 HHEDHM C=CCOc1c(Br)cc(CN[C@H](C(=O)[O-])c2ccccc2)cc1OC ZINC000426764331 974642193 /nfs/dbraw/zinc/64/21/93/974642193.db2.gz HZFGOVUVTKDGKM-KRWDZBQOSA-N -1 3 406.276 3.938 20 30 HHEDHM C=CCOc1ccc(CN[C@H](C(=O)[O-])c2ccc(Br)cc2)cc1OC ZINC000426790487 974662127 /nfs/dbraw/zinc/66/21/27/974662127.db2.gz AFWOCLCNTBMRIB-SFHVURJKSA-N -1 3 406.276 3.938 20 30 HHEDHM COc1cccc([C@@H]([N-]S(=O)(=O)c2cccnc2C#N)c2ccccc2Cl)c1 ZINC000428408016 975728286 /nfs/dbraw/zinc/72/82/86/975728286.db2.gz YAJQELGSGTXHPA-HXUWFJFHSA-N -1 3 413.886 3.683 20 30 HHEDHM C=CCOc1cccc(NC(=O)NCc2cccc(-c3nnc(C(=O)OCC)[n-]3)c2)c1 ZINC000433250946 979181881 /nfs/dbraw/zinc/18/18/81/979181881.db2.gz ZOHMJCSAPGHYPX-UHFFFAOYSA-N -1 3 421.457 3.535 20 30 HHEDHM C=CCOc1cccc(NC(=O)NCc2cccc(-c3n[n-]c(C(=O)OCC)n3)c2)c1 ZINC000433250946 979181883 /nfs/dbraw/zinc/18/18/83/979181883.db2.gz ZOHMJCSAPGHYPX-UHFFFAOYSA-N -1 3 421.457 3.535 20 30 HHEDHM N#Cc1ccc(F)c(CNC(=O)C[C@@H](NC(=O)c2ccc([O-])cc2)c2ccccc2)c1 ZINC000436529497 981421813 /nfs/dbraw/zinc/42/18/13/981421813.db2.gz RXBXNECDNWIWMS-JOCHJYFZSA-N -1 3 417.440 3.581 20 30 HHEDHM N#C[C@H](NC(=O)c1cc2c(cc1[O-])OCO2)c1ccc(OCc2ccccc2)cc1 ZINC000436562810 981446286 /nfs/dbraw/zinc/44/62/86/981446286.db2.gz BNAPNCSCYFZKLK-IBGZPJMESA-N -1 3 402.406 3.695 20 30 HHEDHM Cc1nsc(N2CCN(C(=O)c3cc(Oc4ccccc4)ccc3[O-])CC2)c1C#N ZINC000436610352 981473569 /nfs/dbraw/zinc/47/35/69/981473569.db2.gz SVUIVYUKVHFCAV-UHFFFAOYSA-N -1 3 420.494 3.784 20 30 HHEDHM C[C@@H]1CCC[C@](C#N)(NC(=O)C[C@H](NC(=O)c2ccc([O-])cc2)c2ccccc2)C1 ZINC000436620515 981478501 /nfs/dbraw/zinc/47/85/01/981478501.db2.gz TXYAZNRYBLYTGC-GQOCTPOGSA-N -1 3 405.498 3.842 20 30 HHEDHM N#Cc1ccc(N2CCN(C(=O)c3cc(Cc4ccccc4)ccc3[O-])CC2)c(F)c1 ZINC000436635364 981485700 /nfs/dbraw/zinc/48/57/00/981485700.db2.gz UHHZUHDESVLWKC-UHFFFAOYSA-N -1 3 415.468 3.956 20 30 HHEDHM Cc1ccc(C(=O)NCCC(=O)N[C@@H](C#N)c2cccc(Cl)c2Cl)c([O-])c1 ZINC000436637126 981487143 /nfs/dbraw/zinc/48/71/43/981487143.db2.gz WOTNRTZTRGQHIP-HNNXBMFYSA-N -1 3 406.269 3.508 20 30 HHEDHM C=C(C)COc1cccc(NC(=O)NC2CCN(C(=O)c3ccccc3[O-])CC2)c1 ZINC000436809310 981571186 /nfs/dbraw/zinc/57/11/86/981571186.db2.gz NVYLEWFTTALQIC-UHFFFAOYSA-N -1 3 409.486 3.773 20 30 HHEDHM CN(Cc1cccc(C#N)c1)C(=O)C[C@H](NC(=O)c1ccc([O-])cc1)c1ccccc1 ZINC000436913318 981619215 /nfs/dbraw/zinc/61/92/15/981619215.db2.gz JABJFKXGYYCYCE-QHCPKHFHSA-N -1 3 413.477 3.784 20 30 HHEDHM Cc1cc(C)c2ncc(C#N)c(NC3CCN(C(=O)c4ccccc4[O-])CC3)c2c1 ZINC000436942551 981636308 /nfs/dbraw/zinc/63/63/08/981636308.db2.gz IQCUYXQQFQBQCV-UHFFFAOYSA-N -1 3 400.482 3.568 20 30 HHEDHM CS(=O)(=O)c1c(Cl)cccc1[N-]C(=O)c1cc(-c2cccc(C#N)c2)no1 ZINC000448313544 981692698 /nfs/dbraw/zinc/69/26/98/981692698.db2.gz SHGGWVVPCVQYPZ-UHFFFAOYSA-N -1 3 401.831 3.522 20 30 HHEDHM N#CCC[C@@H]([N-]S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-])c1ccccc1 ZINC000438943083 983168963 /nfs/dbraw/zinc/16/89/63/983168963.db2.gz NATHZFJIFKBYFU-CQSZACIVSA-N -1 3 424.276 3.681 20 30 HHEDHM Cc1csc(C(C#N)=C([O-])c2cc(C)c(OCC(=O)N3CCCCC3)c(C)c2)n1 ZINC000442606826 985088843 /nfs/dbraw/zinc/08/88/43/985088843.db2.gz PVNARVRJJZFJGO-GOSISDBHSA-N -1 3 411.527 3.950 20 30 HHEDHM CCCC[C@H]([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)c1ccc(OC)cc1 ZINC000443073609 985363041 /nfs/dbraw/zinc/36/30/41/985363041.db2.gz RNDBYWWXALKTRR-KRWDZBQOSA-N -1 3 403.460 3.685 20 30 HHEDHM Cc1cnc([C@@H]([N-]S(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)C2CC2)s1 ZINC000462417527 985390873 /nfs/dbraw/zinc/39/08/73/985390873.db2.gz NFOMSDMTQGDNSL-AWEZNQCLSA-N -1 3 401.435 3.772 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(-c2nc(-c3cc(C)c4ccccc4n3)no2)ccc1F ZINC000445399271 987456494 /nfs/dbraw/zinc/45/64/94/987456494.db2.gz ABGQDDQATVIWSV-UHFFFAOYSA-N -1 3 424.457 3.864 20 30 HHEDHM CC(=O)Nc1cc(NC(C)=O)cc(C([O-])=C(C#N)c2cc(C(F)(F)F)ccn2)c1 ZINC000464400850 988566799 /nfs/dbraw/zinc/56/67/99/988566799.db2.gz ILZPSKNTHFOIBW-MRXNPFEDSA-N -1 3 404.348 3.507 20 30 HHEDHM C=CCn1c(=O)[n-]nc1SCc1csc(-c2ccc(OCC)c(OC)c2)n1 ZINC000470831207 988904891 /nfs/dbraw/zinc/90/48/91/988904891.db2.gz LOYUZCWXOWQZTN-UHFFFAOYSA-N -1 3 404.517 3.993 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCCc2c3cccc(F)c3[nH]c2C1 ZINC000467798732 993034289 /nfs/dbraw/zinc/03/42/89/993034289.db2.gz NOYVISRHKBZODE-UHFFFAOYSA-N -1 3 406.461 3.804 20 30 HHEDHM CCc1ccc(-c2noc([C@H](C)NC(=O)CCc3c(C)[n-]c(=O)c(C#N)c3C)n2)cc1 ZINC000472397998 993392261 /nfs/dbraw/zinc/39/22/61/993392261.db2.gz QJIKTPHYGSAUEC-HNNXBMFYSA-N -1 3 419.485 3.698 20 30 HHEDHM N#C[C@@H](NC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1)C1CCCCC1 ZINC000482479170 995484533 /nfs/dbraw/zinc/48/45/33/995484533.db2.gz LSJXCXGXCWOASL-HXUWFJFHSA-N -1 3 415.490 3.829 20 30 HHEDHM CSc1nc(=O)[n-]c(C)c1C(=O)Nc1ccc(OCc2cccc(C#N)c2)cc1 ZINC000474639076 995585307 /nfs/dbraw/zinc/58/53/07/995585307.db2.gz KNLMYMGMHODJGE-UHFFFAOYSA-N -1 3 406.467 3.916 20 30 HHEDHM N#CC(=C([O-])c1ccc(F)c(I)c1)c1cnc2ccccc2n1 ZINC000483201426 996034617 /nfs/dbraw/zinc/03/46/17/996034617.db2.gz MTLJEUHQKNJUMG-LLVKDONJSA-N -1 3 417.181 3.864 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCOc2cc(Cl)c(Cl)cc21 ZINC000484641264 996975997 /nfs/dbraw/zinc/97/59/97/996975997.db2.gz PAXLKHICXPSIKQ-UHFFFAOYSA-N -1 3 406.269 3.941 20 30 HHEDHM CCCN(C(=O)c1cc(C#N)c(SC)[n-]c1=O)[C@@H]1CCCN(Cc2ccccc2)C1 ZINC000476811866 997365774 /nfs/dbraw/zinc/36/57/74/997365774.db2.gz BCHSMNAQDGRJCD-LJQANCHMSA-N -1 3 424.570 3.898 20 30 HHEDHM CCCCc1nc(NC(=O)c2cc(C)n(-c3cccc(C#N)c3)n2)c(C(=O)OCC)[n-]1 ZINC000485667545 998122962 /nfs/dbraw/zinc/12/29/62/998122962.db2.gz GTMDJDUYEOMVOX-UHFFFAOYSA-N -1 3 420.473 3.547 20 30 HHEDHM N#Cc1cccc(S(=O)(=O)[N-][C@H](c2ccccc2OC(F)F)C(F)(F)F)c1 ZINC000486654171 998877989 /nfs/dbraw/zinc/87/79/89/998877989.db2.gz GHLQWVBQKNROJD-CQSZACIVSA-N -1 3 406.332 3.742 20 30 HHEDHM C=C(C)[C@H](NC(=O)Cc1c(C)nc(-c2cccnc2)[n-]c1=O)c1ccc(F)c(F)c1 ZINC000478920752 999209151 /nfs/dbraw/zinc/20/91/51/999209151.db2.gz HAALRJFHGXZQGD-FQEVSTJZSA-N -1 3 410.424 3.807 20 30 HHEDHM CCOc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N(CC)CCC#N)c2)cc1 ZINC000490135027 999898443 /nfs/dbraw/zinc/89/84/43/999898443.db2.gz FARRFTQPWAEBPC-UHFFFAOYSA-N -1 3 415.515 3.570 20 30 HHEDHM Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)Cc3ccc(C#N)cc3)cc2)cc1 ZINC000505118843 1000559904 /nfs/dbraw/zinc/55/99/04/1000559904.db2.gz IBIVZMHSZGSGKU-UHFFFAOYSA-N -1 3 405.479 3.849 20 30 HHEDHM C[C@H](C#N)CSc1ccccc1[N-]S(=O)(=O)CCc1ccccc1[N+](=O)[O-] ZINC000499281300 1002691924 /nfs/dbraw/zinc/69/19/24/1002691924.db2.gz BJMKPAXLTRCQSP-CQSZACIVSA-N -1 3 405.501 3.831 20 30 HHEDHM C[C@@H](CC#N)Sc1ccccc1[N-]S(=O)(=O)CCc1ccccc1[N+](=O)[O-] ZINC000499284925 1002696119 /nfs/dbraw/zinc/69/61/19/1002696119.db2.gz UDDJXKUMVWCDLV-AWEZNQCLSA-N -1 3 405.501 3.973 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(NC(=O)CC(F)(F)F)cc1 ZINC000513014838 1004760254 /nfs/dbraw/zinc/76/02/54/1004760254.db2.gz NLBXLLVNIGJQLC-UHFFFAOYSA-N -1 3 420.391 3.738 20 30 HHEDHM Cc1ccc(C(=O)NC2(C#N)CCC2)cc1S(=O)(=O)[N-]c1cc(Cl)ccc1F ZINC000501894354 1004798907 /nfs/dbraw/zinc/79/89/07/1004798907.db2.gz NYPRXSXTVRXGKB-UHFFFAOYSA-N -1 3 421.881 3.764 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(CCc1ccccc1)Cc1cccnc1 ZINC000513175162 1004845490 /nfs/dbraw/zinc/84/54/90/1004845490.db2.gz DQPHLMWEYLDCMG-UHFFFAOYSA-N -1 3 414.509 3.875 20 30 HHEDHM Cc1ccc(C(=O)C2CCN(C(=O)CCc3c(C)[n-]c(=O)c(C#N)c3C)CC2)c(C)c1 ZINC000514497770 1006006031 /nfs/dbraw/zinc/00/60/31/1006006031.db2.gz NUEVAICUOSGHFX-UHFFFAOYSA-N -1 3 419.525 3.947 20 30 HHEDHM COCCOc1cc(C([O-])=C(C#N)c2nc3ccccc3n2C)nc2ccccc21 ZINC000534668274 1006645379 /nfs/dbraw/zinc/64/53/79/1006645379.db2.gz RLCOKYUOSFOXPT-MRXNPFEDSA-N -1 3 400.438 3.637 20 30 HHEDHM C=CCCOCCCCC(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2[O-])CC1 ZINC000538413674 1006682057 /nfs/dbraw/zinc/68/20/57/1006682057.db2.gz OQIQMHMJDFGJNE-UHFFFAOYSA-N -1 3 408.926 3.986 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc2c1CN(c1ccccn1)C2 ZINC000533844997 1008152218 /nfs/dbraw/zinc/15/22/18/1008152218.db2.gz RZACYXKNUHHDTO-UHFFFAOYSA-N -1 3 413.481 3.762 20 30 HHEDHM CCOC(=O)c1sc(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)nc1C(C)C ZINC000533873626 1008172489 /nfs/dbraw/zinc/17/24/89/1008172489.db2.gz PLDRTUZWCXQOJB-UHFFFAOYSA-N -1 3 416.503 3.604 20 30 HHEDHM C[C@H]([N-]S(=O)(=O)c1cccc(Br)c1C#N)c1c(F)cccc1F ZINC000519126298 1008551107 /nfs/dbraw/zinc/55/11/07/1008551107.db2.gz YEAWIMMQAQRJPW-VIFPVBQESA-N -1 3 401.232 3.638 20 30 HHEDHM COc1ccc(COCCCc2noc(CCc3c(C)[n-]c(=O)c(C#N)c3C)n2)cc1 ZINC000545833816 1008919937 /nfs/dbraw/zinc/91/99/37/1008919937.db2.gz LYYOYBMVIDRQTR-UHFFFAOYSA-N -1 3 422.485 3.602 20 30 HHEDHM Cn1ccc([C@H]([N-]S(=O)(=O)c2ccc(C#N)cc2Cl)c2ccc(Cl)cc2)n1 ZINC000547244802 1010190301 /nfs/dbraw/zinc/19/03/01/1010190301.db2.gz BWOUXXWEZBQEGD-GOSISDBHSA-N -1 3 421.309 3.666 20 30 HHEDHM N#Cc1cccc(Oc2ccc([N-]S(=O)(=O)c3ccc4c(c3)CC(=O)N4)cc2)c1 ZINC000521328550 1010309615 /nfs/dbraw/zinc/30/96/15/1010309615.db2.gz ZESLULCXYPIXCA-UHFFFAOYSA-N -1 3 405.435 3.646 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(-c2nc(Cc3cccc(Cl)c3)no2)ccc1F ZINC000544935122 1010503319 /nfs/dbraw/zinc/50/33/19/1010503319.db2.gz LBLZZCUXBKTNJN-UHFFFAOYSA-N -1 3 407.854 3.584 20 30 HHEDHM CC(C)(C)[C@@H](C#N)[N-]S(=O)(=O)c1csc(-c2ccc(Br)cc2)n1 ZINC000573621089 1074570549 /nfs/dbraw/zinc/57/05/49/1074570549.db2.gz QPSOLVBVKNPACK-GFCCVEGCSA-N -1 3 414.350 3.789 20 30 HHEDHM COc1ccc([C@H]([N-]S(=O)(=O)c2ccc(C#N)cc2Cl)c2ccco2)cc1 ZINC001212184656 1075696796 /nfs/dbraw/zinc/69/67/96/1075696796.db2.gz MBAGDJBTEJBKKZ-IBGZPJMESA-N -1 3 402.859 3.881 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H]1CCCN(c2ccccc2Cl)C1 ZINC000303855352 972395924 /nfs/dbraw/zinc/39/59/24/972395924.db2.gz 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ZINC000460575964 982359702 /nfs/dbraw/zinc/35/97/02/982359702.db2.gz HOXSAVAYCATTNO-OPAMFIHVSA-N -1 3 407.514 3.814 20 30 HHEDHM C[C@H]([N-]S(=O)(=O)Cc1ccc(C#N)cc1F)c1noc(-c2ccc(Cl)cc2)n1 ZINC000440044781 983624196 /nfs/dbraw/zinc/62/41/96/983624196.db2.gz UEAFMWHHVGFDKE-NSHDSACASA-N -1 3 420.853 3.581 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C)c1cccc(OC(F)(F)F)c1 ZINC000440801498 983912666 /nfs/dbraw/zinc/91/26/66/983912666.db2.gz AQUVKNYRHUGCAN-LBPRGKRZSA-N -1 3 407.392 3.984 20 30 HHEDHM N#Cc1cc([N-]S(=O)(=O)c2ccc(OCC(F)F)cc2)ccc1OC(F)(F)F ZINC000442213308 984732339 /nfs/dbraw/zinc/73/23/39/984732339.db2.gz JZRMCKAHMMALHA-UHFFFAOYSA-N -1 3 422.331 3.902 20 30 HHEDHM Cc1cc(=O)c(C([O-])=C(C#N)c2nc3ccccc3n2C)nn1-c1cccc(Cl)c1 ZINC000442620523 985097074 /nfs/dbraw/zinc/09/70/74/985097074.db2.gz SIKZOPUALDXSMF-INIZCTEOSA-N -1 3 417.856 3.571 20 30 HHEDHM Cc1cc(C#N)ccc1S(=O)(=O)[N-]c1cccc(CN2CCSCC2)c1C ZINC000444036090 986233083 /nfs/dbraw/zinc/23/30/83/986233083.db2.gz XCHJCFDJSMRJTP-UHFFFAOYSA-N -1 3 401.557 3.525 20 30 HHEDHM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)CC(C)(C)C#N)ccc2C)cc1 ZINC000468853260 986563747 /nfs/dbraw/zinc/56/37/47/986563747.db2.gz HKMXMBUAOXYAJK-UHFFFAOYSA-N -1 3 401.488 3.683 20 30 HHEDHM N#CC(=C([O-])c1ccc(Cl)c(N2CCNC2=O)c1)c1cc(C(F)(F)F)ccn1 ZINC000464467739 988642072 /nfs/dbraw/zinc/64/20/72/988642072.db2.gz OFLCFKRANLGSTI-GFCCVEGCSA-N -1 3 408.767 3.773 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(C)Cc1cccc(OC(F)(F)F)c1 ZINC000470717405 988741722 /nfs/dbraw/zinc/74/17/22/988741722.db2.gz SCNBJVNYNCUJCE-UHFFFAOYSA-N -1 3 407.392 3.766 20 30 HHEDHM Cc1ccc([C@@H]2OCCC[C@H]2CNC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)cc1 ZINC000464706554 988919585 /nfs/dbraw/zinc/91/95/85/988919585.db2.gz QBQIVUTVILUNTL-CVDCTZTESA-N -1 3 407.514 3.801 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCc1cc(Cl)ccc1OC(F)F ZINC000465297476 989655423 /nfs/dbraw/zinc/65/54/23/989655423.db2.gz WKRAAMALWABVLK-UHFFFAOYSA-N -1 3 409.820 3.780 20 30 HHEDHM C=CCNC(=O)c1cccc(S(=O)(=O)[N-]c2ccc3nc(C(C)(C)C)[nH]c3c2)c1 ZINC000467410606 992714828 /nfs/dbraw/zinc/71/48/28/992714828.db2.gz IWHPIUAQPRERRC-UHFFFAOYSA-N -1 3 412.515 3.577 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCOc2ccc(C(F)(F)F)cc21 ZINC000472894450 993820080 /nfs/dbraw/zinc/82/00/80/993820080.db2.gz DHMJDERLIJBUCK-UHFFFAOYSA-N -1 3 405.376 3.653 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(C)Cc1ccc(F)cc1Br ZINC000481701906 994563197 /nfs/dbraw/zinc/56/31/97/994563197.db2.gz GOIURWMBDNPOAK-UHFFFAOYSA-N -1 3 420.282 3.769 20 30 HHEDHM N#C[C@@H](NC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1)C1CCCCC1 ZINC000482483390 995490496 /nfs/dbraw/zinc/49/04/96/995490496.db2.gz WUQBNNIVFWDVCJ-HXUWFJFHSA-N -1 3 415.490 3.829 20 30 HHEDHM CCOC(=O)c1cc2cc(S(=O)(=O)[N-]c3ccc(C#N)cc3F)ccc2s1 ZINC000475812038 996386407 /nfs/dbraw/zinc/38/64/07/996386407.db2.gz MAOWGLNZFZMYDS-UHFFFAOYSA-N -1 3 404.444 3.890 20 30 HHEDHM N#Cc1ccc(S(=O)(=O)[N-]c2ccc3nc(-c4ccccn4)[nH]c3c2)cc1Cl ZINC000484140518 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AFVNZJXROSQNRC-AWEZNQCLSA-N -1 3 402.394 3.535 20 30 HHEDHM COc1ccc([C@@H](NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)C(F)(F)F)cc1 ZINC000505385924 1000740781 /nfs/dbraw/zinc/74/07/81/1000740781.db2.gz FCTTZEKMJXSXES-GOSISDBHSA-N -1 3 407.392 3.637 20 30 HHEDHM N#Cc1ccc(S(=O)(=O)[N-][C@H](c2ccc(OC(F)F)cc2)C(F)(F)F)cc1 ZINC000512410276 1004278723 /nfs/dbraw/zinc/27/87/23/1004278723.db2.gz HWWRXJQRSYZFBU-CQSZACIVSA-N -1 3 406.332 3.742 20 30 HHEDHM O=C([N-]Cc1cc(F)c(C(F)(F)F)cc1F)C(=O)Nc1ccc(F)c(F)c1F ZINC000510313835 1004472515 /nfs/dbraw/zinc/47/25/15/1004472515.db2.gz JJZVAGPLKLRWAP-UHFFFAOYSA-N -1 3 412.236 3.656 20 30 HHEDHM O=C([N-]Cc1cc(F)c(C(F)(F)F)cc1F)C(=O)Nc1c(F)cc(F)cc1F ZINC000510327243 1004484514 /nfs/dbraw/zinc/48/45/14/1004484514.db2.gz ZXFJCPLZLYLEFO-UHFFFAOYSA-N -1 3 412.236 3.656 20 30 HHEDHM CS(=O)(=O)[N-]c1ccccc1NC(=O)c1cccc(COc2ccccc2C#N)c1 ZINC000513129422 1004822969 /nfs/dbraw/zinc/82/29/69/1004822969.db2.gz KNCJIHHIWAQKIS-UHFFFAOYSA-N -1 3 421.478 3.761 20 30 HHEDHM 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ZINC000532837281 1007220794 /nfs/dbraw/zinc/22/07/94/1007220794.db2.gz NRYISBCOOWRWIV-UHFFFAOYSA-N -1 3 411.889 3.727 20 30 HHEDHM CC(=O)Nc1ccc([O-])c(C(=O)N[C@H](C#N)c2ccc(OCc3ccccc3)cc2)c1 ZINC000535853834 1007867681 /nfs/dbraw/zinc/86/76/81/1007867681.db2.gz DYBQJBNSYWOGPG-JOCHJYFZSA-N -1 3 415.449 3.924 20 30 HHEDHM C=CCCO[C@H](C)C(=O)Nc1ccc(C)c(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000519195283 1008596514 /nfs/dbraw/zinc/59/65/14/1008596514.db2.gz RKHHMYGVWQEBBT-OAHLLOKOSA-N -1 3 406.479 3.855 20 30 HHEDHM O=C([N-][C@@H](c1cccc(F)c1F)C(F)(F)F)[C@@H]1CCCN(CC(F)(F)F)C1 ZINC000543130637 1008704914 /nfs/dbraw/zinc/70/49/14/1008704914.db2.gz RQZYUAVLNRHOOW-RNCFNFMXSA-N -1 3 404.301 3.959 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(-c2nc([C@H](C)c3c(F)cccc3F)no2)ccc1F ZINC000545721728 1008814205 /nfs/dbraw/zinc/81/42/05/1008814205.db2.gz SEORFQVIABNPNH-LLVKDONJSA-N -1 3 423.416 3.770 20 30 HHEDHM COCCCOc1cc(C)ccc1-c1noc(CCc2c(C)[n-]c(=O)c(C#N)c2C)n1 ZINC000545759638 1008848355 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IVEQPRHVDJALPK-GOSISDBHSA-N -1 3 421.309 3.666 20 30 HHEDHM C=CC[C@H](C)NC(=O)c1cc(S(=O)(=O)[N-]c2ccc(OCC)cc2)ccc1C ZINC000522645288 1011133947 /nfs/dbraw/zinc/13/39/47/1011133947.db2.gz MMOZVUIUFWWVJU-INIZCTEOSA-N -1 3 402.516 3.889 20 30 HHEDHM COc1cc(F)c(S(=O)(=O)[N-]Cc2cc(F)c(C(F)(F)F)cc2F)cc1F ZINC001212064123 1071941940 /nfs/dbraw/zinc/94/19/40/1071941940.db2.gz MAYPBJPIQKYKQX-UHFFFAOYSA-N -1 3 417.302 3.749 20 30 HHEDHM CSc1[n-]c(=O)c(C(=O)NC[C@H](c2ccc(CC(C)C)cc2)N(C)C)cc1C#N ZINC000588786930 1073210512 /nfs/dbraw/zinc/21/05/12/1073210512.db2.gz ISGSVAKJZVYPQK-LJQANCHMSA-N -1 3 412.559 3.612 20 30 HHEDHM N#Cc1cc(F)c(S(=O)(=O)[N-][C@@H]2CCCCCN(Cc3ccccc3)C2)c(F)c1 ZINC001670861289 1074082278 /nfs/dbraw/zinc/08/22/78/1074082278.db2.gz XGPXYXRBYOHRBO-GOSISDBHSA-N -1 3 419.497 3.560 20 30 HHEDHM COc1ccc(C=NNc2ccc(Br)cn2)c(Br)c1[O-] ZINC000761013907 1075185245 /nfs/dbraw/zinc/18/52/45/1075185245.db2.gz UWIHNOUOBMOZPW-UHFFFAOYSA-N -1 3 401.058 3.767 20 30 HHEDHM 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1000025395 /nfs/dbraw/zinc/02/53/95/1000025395.db2.gz NRKQPGXSVJCIJH-UHFFFAOYSA-N -1 3 413.449 3.941 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC[C@@H](c2nc3c(s2)CCCC3)C1 ZINC000491018648 1000034445 /nfs/dbraw/zinc/03/44/45/1000034445.db2.gz LEAINDOPRHSBSU-MRXNPFEDSA-N -1 3 424.570 3.950 20 30 HHEDHM COc1ccccc1SC[C@@H](C)CNC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000505095600 1000548187 /nfs/dbraw/zinc/54/81/87/1000548187.db2.gz ZHAOQKITLNWMAC-AWEZNQCLSA-N -1 3 413.543 3.762 20 30 HHEDHM CCN(Cc1nc(=O)c2c(C)c(C(=O)OC)sc2[n-]1)[C@@H](C)c1ccc(C#N)cc1 ZINC000497594251 1001451328 /nfs/dbraw/zinc/45/13/28/1001451328.db2.gz TYBNZHWWFSETOO-ZDUSSCGKSA-N -1 3 410.499 3.534 20 30 HHEDHM Cc1ccc(Cc2nc(C(=O)[N-]c3ncn(Cc4ccc(C#N)cc4)n3)cs2)cc1 ZINC000507319162 1001998822 /nfs/dbraw/zinc/99/88/22/1001998822.db2.gz OIBCFYKSNJSAJV-UHFFFAOYSA-N -1 3 414.494 3.806 20 30 HHEDHM CS(=O)(=O)[N-]c1ccccc1NC(=O)c1cccc(OCc2ccccc2C#N)c1 ZINC000508806478 1003233471 /nfs/dbraw/zinc/23/34/71/1003233471.db2.gz 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COC(=O)COc1ccc(C([O-])=C(C#N)c2nc(-c3ccc(OC)cc3)cs2)cc1 ZINC000516713662 1007250838 /nfs/dbraw/zinc/25/08/38/1007250838.db2.gz GBYHNEDXHXGMAC-SFHVURJKSA-N -1 3 422.462 3.861 20 30 HHEDHM C=CCc1cc(C([O-])=C(C#N)c2nc(C(=O)OCC)cs2)cc(OC)c1OC ZINC000517926650 1008059973 /nfs/dbraw/zinc/05/99/73/1008059973.db2.gz WPROMRKKZNNLES-CQSZACIVSA-N -1 3 400.456 3.556 20 30 HHEDHM CN(C(=O)c1ccc(C([O-])=C(C#N)c2nnc3n2CCCCC3)cc1)c1ccccc1 ZINC000536070879 1008098138 /nfs/dbraw/zinc/09/81/38/1008098138.db2.gz MSUQGFQPIXYCLL-HXUWFJFHSA-N -1 3 413.481 3.771 20 30 HHEDHM C=CCOc1cccnc1C(=O)[N-]c1nc(Sc2ccc(OC)cc2)ns1 ZINC000540456694 1008439697 /nfs/dbraw/zinc/43/96/97/1008439697.db2.gz OINRFBUBVYETHK-UHFFFAOYSA-N -1 3 400.485 3.910 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCc1nc(-c2cccc(NC(=O)NC(C)C)c2)no1 ZINC000544200698 1009805792 /nfs/dbraw/zinc/80/57/92/1009805792.db2.gz SWDPNEDFCUGNRX-UHFFFAOYSA-N -1 3 420.473 3.641 20 30 HHEDHM CS(=O)(=O)[N-]c1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C#N)c(Cl)c1 ZINC000548304794 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415.490 3.826 20 30 HHEDHM Cc1cccc(CNC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c1Br ZINC000469856607 987493833 /nfs/dbraw/zinc/49/38/33/987493833.db2.gz UWUAEBCHISJGQK-UHFFFAOYSA-N -1 3 402.292 3.596 20 30 HHEDHM CCOc1cccc2[nH]cc(Cc3noc(CCc4c(C)[n-]c(=O)c(C#N)c4C)n3)c21 ZINC000445761625 987823092 /nfs/dbraw/zinc/82/30/92/987823092.db2.gz XHFHKUXMXNKMCC-UHFFFAOYSA-N -1 3 417.469 3.915 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C)Cc1ccccc1Br ZINC000470163183 988075362 /nfs/dbraw/zinc/07/53/62/988075362.db2.gz OOTMXENCMVRUEF-LBPRGKRZSA-N -1 3 416.319 3.718 20 30 HHEDHM Cc1c(C([O-])=C(C#N)c2cc(C(F)(F)F)ccn2)cnn1CCO[C@@H]1CCCCO1 ZINC000464409851 988579180 /nfs/dbraw/zinc/57/91/80/988579180.db2.gz HYBNQRZEEZSAMN-MAUKXSAKSA-N -1 3 422.407 3.639 20 30 HHEDHM COC[C@H](c1ccc(Cl)cc1)N(C)C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000470566693 988582324 /nfs/dbraw/zinc/58/23/24/988582324.db2.gz XNVUKYPBYJZSKU-LJQANCHMSA-N -1 3 401.894 3.708 20 30 HHEDHM N#CC(=C([O-])c1cccc(NC(=O)[C@H]2CCCO2)c1)c1cc(C(F)(F)F)ccn1 ZINC000464418452 988590246 /nfs/dbraw/zinc/59/02/46/988590246.db2.gz BRANUBXXDPIEON-NVXWUHKLSA-N -1 3 403.360 3.708 20 30 HHEDHM CCCCN1C(=O)c2ccc(C([O-])=C(C#N)c3cc(C(F)(F)F)ccn3)cc2C1=O ZINC000464422044 988593669 /nfs/dbraw/zinc/59/36/69/988593669.db2.gz XHGLDBLKQDAXCQ-MRXNPFEDSA-N -1 3 415.371 3.987 20 30 HHEDHM CCOc1cccc(CNC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c1OC(F)F ZINC000465020583 989342331 /nfs/dbraw/zinc/34/23/31/989342331.db2.gz GUXBYFZIBAAGSQ-UHFFFAOYSA-N -1 3 419.428 3.525 20 30 HHEDHM CC[C@H](NC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C)c1nc(C(F)(F)F)cs1 ZINC000465195303 989535700 /nfs/dbraw/zinc/53/57/00/989535700.db2.gz MXRVHGNVFLTKEK-ZDUSSCGKSA-N -1 3 412.437 3.951 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C)c1ccc(OC(F)(F)F)cc1 ZINC000481709052 994571251 /nfs/dbraw/zinc/57/12/51/994571251.db2.gz ZYIUGSOLKWLLKM-LBPRGKRZSA-N -1 3 407.392 3.984 20 30 HHEDHM COc1c2ccccc2oc1C[N-]S(=O)(=O)c1ccc(C#N)cc1C(F)(F)F 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C=CCCO[C@@H](C)C(=O)Nc1ccc(C)c(S(=O)(=O)[N-]c2ccc(OC)cc2)c1 ZINC000109251288 969485659 /nfs/dbraw/zinc/48/56/59/969485659.db2.gz HNRFZXHYVPDWHP-INIZCTEOSA-N -1 3 418.515 3.724 20 30 HHEDHM CCOc1ccccc1NC(=O)C(C#N)=C([O-])c1cnn(Cc2ccccc2Cl)c1 ZINC000113141382 969825169 /nfs/dbraw/zinc/82/51/69/969825169.db2.gz RLGRZEICUCLXAX-KRWDZBQOSA-N -1 3 422.872 3.945 20 30 HHEDHM C=CCn1c(SCC([O-])=C(C(=O)OCC)c2nc(C)cs2)nc2ccccc21 ZINC000115645363 969845753 /nfs/dbraw/zinc/84/57/53/969845753.db2.gz RPSWHXZOIIJUAW-QGZVFWFLSA-N -1 3 415.540 3.995 20 30 HHEDHM N#Cc1ccc(S(=O)(=O)[N-]c2ccc3nccnc3c2Br)c(Cl)c1 ZINC000326556601 972743361 /nfs/dbraw/zinc/74/33/61/972743361.db2.gz UYDVFIKDRBLHQN-UHFFFAOYSA-N -1 3 423.679 3.718 20 30 HHEDHM Cc1ncc(S(=O)(=O)[N-]c2ccc(-c3nnc(-c4ccccc4)[nH]3)cc2)cc1C#N ZINC000427285265 975024841 /nfs/dbraw/zinc/02/48/41/975024841.db2.gz UPFVSKHGECECJI-UHFFFAOYSA-N -1 3 416.466 3.515 20 30 HHEDHM CC1(C#N)CCN(C(=O)c2c[n-]c3c(Cl)cc(Br)cc3c2=O)CC1 ZINC000430568327 977635673 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COc1ccccc1[C@@H]([N-]S(=O)(=O)c1ccc(Cl)cc1C#N)c1ccccn1 ZINC000536314949 1011509813 /nfs/dbraw/zinc/50/98/13/1011509813.db2.gz ZRZHYUGNUGWMFP-HXUWFJFHSA-N -1 3 413.886 3.683 20 30 HHEDHM Cc1nc(C)c(CC(=O)Nc2ccc(OCc3cccc(C#N)c3)c(F)c2)c(=O)[n-]1 ZINC000524146741 1012933288 /nfs/dbraw/zinc/93/32/88/1012933288.db2.gz YQFASUZQDQMBKP-UHFFFAOYSA-N -1 3 406.417 3.570 20 30 HHEDHM CCOC(=O)c1sc([N-]C(=O)c2cn(-c3cccc(Cl)c3)nn2)c(C#N)c1C ZINC000614962948 1072005261 /nfs/dbraw/zinc/00/52/61/1072005261.db2.gz JZGSHXVKUFWRML-UHFFFAOYSA-N -1 3 415.862 3.591 20 30 HHEDHM Cc1c(C(=O)N2CC(C#N)C2)sc2[n-]c(CSc3cc(C)ccc3C)nc(=O)c12 ZINC000590484818 1073854282 /nfs/dbraw/zinc/85/42/82/1073854282.db2.gz MORPMGHMLYVEET-UHFFFAOYSA-N -1 3 424.551 3.798 20 30 HHEDHM COc1cc(Cl)c(C)cc1NC(=O)C(C#N)=C([O-])c1cccc(OCC(F)F)n1 ZINC000760964960 1074740893 /nfs/dbraw/zinc/74/08/93/1074740893.db2.gz CNYCYNRWTQVUEU-LLVKDONJSA-N -1 3 423.803 3.657 20 30 HHEDHM Cc1cc(C(=O)COC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c(Cl)cc1F ZINC000761045233 1075260873 /nfs/dbraw/zinc/26/08/73/1075260873.db2.gz RGFMRGQNKREIEE-UHFFFAOYSA-N -1 3 404.825 3.735 20 30 HHEDHM COc1cccc(NC(=O)C(C#N)=C([O-])c2cnc(OCC(C)C)c(Cl)c2)c1 ZINC000783348931 1075469772 /nfs/dbraw/zinc/46/97/72/1075469772.db2.gz AAEQBFOAIRTKIZ-MRXNPFEDSA-N -1 3 401.850 3.740 20 30 HHEDHM CCc1ccc(NC(=O)C(C#N)=C([O-])c2nnn(-c3ccc4ncccc4c3)c2C)cc1 ZINC000303332553 971636473 /nfs/dbraw/zinc/63/64/73/971636473.db2.gz JYWRYDXRQQHRTD-HXUWFJFHSA-N -1 3 424.464 3.648 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(OCC2CCOCC2)cc1 ZINC000303755644 972007383 /nfs/dbraw/zinc/00/73/83/972007383.db2.gz GLTIIYQPHVAHDS-UHFFFAOYSA-N -1 3 409.486 3.652 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](c1cccs1)c1ccc(F)cc1 ZINC000009900606 961706660 /nfs/dbraw/zinc/70/66/60/961706660.db2.gz FMFBVHYNAGDPHP-NRFANRHFSA-N -1 3 409.486 3.902 20 30 HHEDHM CCCOc1ccc(Oc2ncccc2C[N-]S(=O)(=O)c2ccc(C#N)o2)cc1 ZINC000553463904 1013374828 /nfs/dbraw/zinc/37/48/28/1013374828.db2.gz XBHLYMUHBVXGSZ-UHFFFAOYSA-N -1 3 413.455 3.606 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)OCc1nc(-c2ccc(C(C)C)cc2)no1 ZINC000017224657 963172945 /nfs/dbraw/zinc/17/29/45/963172945.db2.gz LWBCMWLSRYTNRD-UHFFFAOYSA-N -1 3 420.469 3.713 20 30 HHEDHM C[C@H]1Oc2cc(F)ccc2[C@H]1[N-]S(=O)(=O)c1ccc(C(F)(F)F)c(C#N)c1 ZINC000553576057 1013472769 /nfs/dbraw/zinc/47/27/69/1013472769.db2.gz SWNZTXHARRNBBC-ABKXIKBNSA-N -1 3 400.353 3.517 20 30 HHEDHM CCOC(=O)c1sc2[n-]c([C@@H](C)N(C)Cc3cccc(C#N)c3)nc(=O)c2c1C ZINC000026325376 964524703 /nfs/dbraw/zinc/52/47/03/964524703.db2.gz HATSUAMMDIIMRS-CYBMUJFWSA-N -1 3 410.499 3.534 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1 ZINC000057129338 965303162 /nfs/dbraw/zinc/30/31/62/965303162.db2.gz KIPQJSUVYDUHOO-UHFFFAOYSA-N -1 3 408.889 3.516 20 30 HHEDHM Cc1ccc([N-]S(=O)(=O)c2ccc(N3CCC(C#N)CC3)c([N+](=O)[O-])c2)c(C)c1 ZINC000060874529 966316518 /nfs/dbraw/zinc/31/65/18/966316518.db2.gz JGUCQOQKQZJUGU-UHFFFAOYSA-N -1 3 414.487 3.752 20 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ZINC000104960516 969214620 /nfs/dbraw/zinc/21/46/20/969214620.db2.gz LYIBHFZFMHAPFM-HNNXBMFYSA-N -1 3 407.470 3.818 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1F ZINC000105867986 969268953 /nfs/dbraw/zinc/26/89/53/969268953.db2.gz IPCYTIUZARZGEU-UHFFFAOYSA-N -1 3 402.369 3.561 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@H](CC(C)C)c2cccs2)ccc1F ZINC000108450132 969385152 /nfs/dbraw/zinc/38/51/52/969385152.db2.gz RKWVJWBUJGNJNG-MRXNPFEDSA-N -1 3 410.536 3.869 20 30 HHEDHM CCOc1ccccc1NC(=O)C(C#N)=C([O-])c1cnn(-c2ccccc2Cl)c1 ZINC000138579491 970003349 /nfs/dbraw/zinc/00/33/49/970003349.db2.gz AGEYTSJIVYKZPW-OAHLLOKOSA-N -1 3 408.845 3.886 20 30 HHEDHM N#Cc1ccc(Cl)c(S(=O)(=O)[N-]c2ccc3nccnc3c2Br)c1 ZINC000326312676 972741111 /nfs/dbraw/zinc/74/11/11/972741111.db2.gz LWBRTKNJHGZNQC-UHFFFAOYSA-N -1 3 423.679 3.718 20 30 HHEDHM Cc1csc([C@H]([N-]S(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)C2CC2)n1 ZINC000410134619 973622271 /nfs/dbraw/zinc/62/22/71/973622271.db2.gz BARDDOWBNVFJON-CQSZACIVSA-N -1 3 401.435 3.772 20 30 HHEDHM Cc1cc[nH]c2nc(C(C#N)=C([O-])c3cccc(-n4nccc4C(F)(F)F)c3)nc1-2 ZINC000429574724 976843285 /nfs/dbraw/zinc/84/32/85/976843285.db2.gz BCYZZADWQYJMNO-AWEZNQCLSA-N -1 3 410.359 3.961 20 30 HHEDHM N#Cc1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)cc2)cc1 ZINC000432185238 978704754 /nfs/dbraw/zinc/70/47/54/978704754.db2.gz JXGWKHQOLONKOD-UHFFFAOYSA-N -1 3 417.446 3.993 20 30 HHEDHM N#Cc1ccc(S(=O)(=O)[N-]c2cncc(Cl)c2Cl)cc1Br ZINC000432968103 979028440 /nfs/dbraw/zinc/02/84/40/979028440.db2.gz UZONMWDDDKCSDD-UHFFFAOYSA-N -1 3 407.076 3.823 20 30 HHEDHM C=CCC[C@H](NC(=O)CCc1c(C)nc(-c2ccncc2)[n-]c1=O)c1ccccc1 ZINC000435721314 981002345 /nfs/dbraw/zinc/00/23/45/981002345.db2.gz HTRJXUCFRRIPIP-NRFANRHFSA-N -1 3 402.498 3.897 20 30 HHEDHM COC(=O)c1cc(S(=O)(=O)[N-]c2ccc(Oc3ccc(C#N)cc3)cc2)ccc1O ZINC000436537219 981427508 /nfs/dbraw/zinc/42/75/08/981427508.db2.gz NVKIOPDFVQNBRC-UHFFFAOYSA-N -1 3 424.434 3.644 20 30 HHEDHM N#Cc1cc(Cl)cc(Br)c1N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC000436856442 981594207 /nfs/dbraw/zinc/59/42/07/981594207.db2.gz YBHBZAIXQFNPDF-UHFFFAOYSA-N -1 3 420.694 3.642 20 30 HHEDHM Cc1cc(C)n(-c2ccc([C@H](C)NC(=O)CCc3c(C)[n-]c(=O)c(C#N)c3C)cc2)n1 ZINC000461582611 983216818 /nfs/dbraw/zinc/21/68/18/983216818.db2.gz UQZDXSZLVPMGHE-KRWDZBQOSA-N -1 3 417.513 3.888 20 30 HHEDHM CCS(=O)(=O)[N-]c1ccc(NC(=O)N[C@@H](CCC#N)c2ccccc2)cc1OC ZINC000439117294 983257859 /nfs/dbraw/zinc/25/78/59/983257859.db2.gz IYUGXYGXVXRWQE-KRWDZBQOSA-N -1 3 416.503 3.623 20 30 HHEDHM CCN(CCC#N)C(=O)c1ccc(C)c(S(=O)(=O)[N-]c2cc(Cl)ccc2F)c1 ZINC000439136017 983268022 /nfs/dbraw/zinc/26/80/22/983268022.db2.gz QJRQHWKBEFIFKE-UHFFFAOYSA-N -1 3 423.897 3.964 20 30 HHEDHM Cc1ccc([C@H](Cn2ccnc2)NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c(C)c1 ZINC000441475663 984271802 /nfs/dbraw/zinc/27/18/02/984271802.db2.gz OCIZYPQBKLWWNZ-QFIPXVFZSA-N -1 3 417.513 3.579 20 30 HHEDHM CC[C@@](C)([N-]S(=O)(=O)c1ccc(C#N)cc1C(F)(F)F)c1nc(C)cs1 ZINC000462292905 985279745 /nfs/dbraw/zinc/27/97/45/985279745.db2.gz BRFYYMZZOIKCNC-OAHLLOKOSA-N -1 3 403.451 3.946 20 30 HHEDHM COC(=O)c1sc2ccccc2c1S(=O)(=O)[N-][C@@H](C)c1ccc(C#N)cc1 ZINC000443014880 985337202 /nfs/dbraw/zinc/33/72/02/985337202.db2.gz RCBNHVNPZNSKIL-LBPRGKRZSA-N -1 3 400.481 3.599 20 30 HHEDHM C[C@@H]([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)c1ccc(Cl)c(Cl)c1 ZINC000443103454 985376762 /nfs/dbraw/zinc/37/67/62/985376762.db2.gz BBPAVUDUMCGPNW-SECBINFHSA-N -1 3 400.243 3.813 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](C)c1ccc(Br)s1 ZINC000468175284 985857144 /nfs/dbraw/zinc/85/71/44/985857144.db2.gz UBPPCYYLBDHACM-LLVKDONJSA-N -1 3 408.321 3.910 20 30 HHEDHM C=CCCN(C)C(=O)c1cc(S(=O)(=O)[N-]c2ccc(OCC)cc2)ccc1C ZINC000469893161 987530450 /nfs/dbraw/zinc/53/04/50/987530450.db2.gz ZJUFNSNCBFGTOE-UHFFFAOYSA-N -1 3 402.516 3.843 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCc1cn(-c2ccccc2)nc1C(C)C ZINC000470161976 988074674 /nfs/dbraw/zinc/07/46/74/988074674.db2.gz APZAICZFOWQMHE-UHFFFAOYSA-N -1 3 417.513 3.834 20 30 HHEDHM COC(=O)c1cc(Br)cc(C([O-])=C(C#N)c2nc3ccccc3n2C)c1 ZINC000464194349 988314630 /nfs/dbraw/zinc/31/46/30/988314630.db2.gz RVHZPOBJDZCXLV-AWEZNQCLSA-N -1 3 412.243 3.612 20 30 HHEDHM CCOC(=O)c1csc(C(C#N)=C([O-])c2c(CC)nc3ccc(Cl)cn32)n1 ZINC000464195198 988314903 /nfs/dbraw/zinc/31/49/03/988314903.db2.gz WFOKKCOICJYFRO-NSHDSACASA-N -1 3 402.863 3.673 20 30 HHEDHM Cc1ccc([C@@H]2OCCC[C@@H]2CNC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)cc1 ZINC000464706558 988919948 /nfs/dbraw/zinc/91/99/48/988919948.db2.gz QBQIVUTVILUNTL-XXBNENTESA-N -1 3 407.514 3.801 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NC(C)(C)c1nc(C(F)(F)F)cs1 ZINC000465311603 989671397 /nfs/dbraw/zinc/67/13/97/989671397.db2.gz ADVWBQBMSONWIV-UHFFFAOYSA-N -1 3 412.437 3.735 20 30 HHEDHM C=C(C)C[C@@H](C)C(=O)NCc1cccc([N-]S(=O)(=O)c2ccc(OC)cc2)c1 ZINC000466860584 992180828 /nfs/dbraw/zinc/18/08/28/992180828.db2.gz CSERXPPPRNKQLA-MRXNPFEDSA-N -1 3 402.516 3.715 20 30 HHEDHM CC[C@H]([N-]S(=O)(=O)Cc1ccc(C#N)cc1F)c1nc(C(F)(F)F)cs1 ZINC000481015938 993858799 /nfs/dbraw/zinc/85/87/99/993858799.db2.gz ARUAEBFCWVXXSA-LBPRGKRZSA-N -1 3 407.414 3.743 20 30 HHEDHM C=C(C)[C@H](NCc1nc(=O)c2c(C)c(C(=O)OC)sc2[n-]1)c1ccc(F)c(F)c1 ZINC000481618554 994479022 /nfs/dbraw/zinc/47/90/22/994479022.db2.gz FSWAREPBRGEEGE-INIZCTEOSA-N -1 3 419.453 3.765 20 30 HHEDHM N#Cc1ccccc1Sc1ccccc1C(=O)NCc1nc(C(F)(F)F)n[n-]1 ZINC000482207455 995190607 /nfs/dbraw/zinc/19/06/07/995190607.db2.gz IKSLNGYSCIKIEM-UHFFFAOYSA-N -1 3 403.389 3.776 20 30 HHEDHM N#CC(=C([O-])c1cnc2c(cnn2Cc2ccccc2)c1)c1cnc2ccccc2n1 ZINC000483248164 996059487 /nfs/dbraw/zinc/05/94/87/996059487.db2.gz ZSQTYBSKXDUYCS-LJQANCHMSA-N -1 3 404.433 3.913 20 30 HHEDHM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccnc(C#N)c2)cc1 ZINC000483347829 996115169 /nfs/dbraw/zinc/11/51/69/996115169.db2.gz MCEXBITZBGQAIY-UHFFFAOYSA-N -1 3 406.467 3.623 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(Cc1ccccc1)CC1(O)CCCC1 ZINC000475505152 996187212 /nfs/dbraw/zinc/18/72/12/996187212.db2.gz SAYLLZFXUXNMCU-UHFFFAOYSA-N -1 3 407.514 3.542 20 30 HHEDHM N#CCc1ccccc1S(=O)(=O)[N-]c1ccc(-n2nccc2C(F)(F)F)cc1 ZINC000475821338 996393075 /nfs/dbraw/zinc/39/30/75/996393075.db2.gz PPRUVNHNUSDHDX-UHFFFAOYSA-N -1 3 406.389 3.758 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(OC(F)F)c2cccnc12 ZINC000475855352 996420747 /nfs/dbraw/zinc/42/07/47/996420747.db2.gz YBKYAQZSHTVKQJ-UHFFFAOYSA-N -1 3 412.396 3.997 20 30 HHEDHM COc1cc(C#N)ccc1OCCCC(=O)Nc1n[n-]c(-c2cc3ccccc3o2)n1 ZINC000485124998 997509060 /nfs/dbraw/zinc/50/90/60/997509060.db2.gz YKRXKPDJHGVGRG-UHFFFAOYSA-N -1 3 417.425 3.896 20 30 HHEDHM CCc1cc(=O)[n-]c(CSCC(=O)Nc2ccccc2SC[C@@H](C)C#N)n1 ZINC000477346599 998034815 /nfs/dbraw/zinc/03/48/15/998034815.db2.gz FBSPKSIPZRNVSS-ZDUSSCGKSA-N -1 3 402.545 3.868 20 30 HHEDHM C=CCn1c(S[C@H](C)c2nc(C)cc(=O)[n-]2)nc2sc3c(c2c1=O)CCC3 ZINC000487722056 999265489 /nfs/dbraw/zinc/26/54/89/999265489.db2.gz PHVUWVGYMZJSHN-LLVKDONJSA-N -1 3 400.529 3.790 20 30 HHEDHM C=CCn1c(S[C@H](C)c2nc(C)cc(=O)[n-]2)nnc1[C@H]1COc2ccccc2O1 ZINC000488035616 999354944 /nfs/dbraw/zinc/35/49/44/999354944.db2.gz XHVLZRBGACZHJT-CZUORRHYSA-N -1 3 411.487 3.634 20 30 HHEDHM O=C([N-][C@@H](c1c(F)cccc1F)C(F)(F)F)[C@@H]1CCCN(CC(F)(F)F)C1 ZINC000505440815 1000775889 /nfs/dbraw/zinc/77/58/89/1000775889.db2.gz USTLCIPKFZFEKX-RNCFNFMXSA-N -1 3 404.301 3.959 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCCCO[C@@H]1CCCc2ccccc21 ZINC000505537983 1000887120 /nfs/dbraw/zinc/88/71/20/1000887120.db2.gz IPCNGIUNAZJIHT-JOCHJYFZSA-N -1 3 407.514 3.809 20 30 HHEDHM C=CCCc1ccccc1NC(=O)C(=O)NCc1ccc([O-])c(Br)c1 ZINC000505671149 1000967121 /nfs/dbraw/zinc/96/71/21/1000967121.db2.gz LXGVZKGGVVEBLW-UHFFFAOYSA-N -1 3 403.276 3.528 20 30 HHEDHM COc1ccc(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)cc1OCC(F)(F)F ZINC000497376466 1001319741 /nfs/dbraw/zinc/31/97/41/1001319741.db2.gz KLHHEQOSCFINLT-UHFFFAOYSA-N -1 3 423.391 3.797 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](c1cccc(F)c1)c1ccccn1 ZINC000498894976 1002284462 /nfs/dbraw/zinc/28/44/62/1002284462.db2.gz WHECAXYJJQVJKZ-JOCHJYFZSA-N -1 3 404.445 3.648 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(-c2nc(-c3nccc4ccccc43)no2)ccc1F ZINC000507703064 1002294847 /nfs/dbraw/zinc/29/48/47/1002294847.db2.gz NTYBRJXYDGXFJQ-UHFFFAOYSA-N -1 3 410.430 3.555 20 30 HHEDHM Cc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N3CCC(C)(C#N)CC3)c2)cc1 ZINC000507825684 1002370168 /nfs/dbraw/zinc/37/01/68/1002370168.db2.gz NDQOIXHEPRYVRT-UHFFFAOYSA-N -1 3 411.527 3.870 20 30 HHEDHM C[C@H](CC#N)Sc1ccccc1[N-]S(=O)(=O)CCc1ccccc1[N+](=O)[O-] ZINC000499284926 1002695953 /nfs/dbraw/zinc/69/59/53/1002695953.db2.gz UDDJXKUMVWCDLV-CQSZACIVSA-N -1 3 405.501 3.973 20 30 HHEDHM CCCN(C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C)[C@@H](C)CC(=O)Nc1ccccc1 ZINC000500603452 1003818392 /nfs/dbraw/zinc/81/83/92/1003818392.db2.gz XILUVHUVPGAVMV-INIZCTEOSA-N -1 3 422.529 3.864 20 30 HHEDHM 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1008081189 /nfs/dbraw/zinc/08/11/89/1008081189.db2.gz OYVNBIWXLHBESS-UHFFFAOYSA-N -1 3 423.230 3.735 20 30 HHEDHM CN(C(=O)c1ccc(C([O-])=C(C#N)c2nnc3n2CCCCC3)cc1)c1ccccc1 ZINC000536070877 1008097959 /nfs/dbraw/zinc/09/79/59/1008097959.db2.gz MSUQGFQPIXYCLL-FQEVSTJZSA-N -1 3 413.481 3.771 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(-c2nc([C@@H](C)c3c(F)cccc3F)no2)ccc1F ZINC000545721730 1008813861 /nfs/dbraw/zinc/81/38/61/1008813861.db2.gz SEORFQVIABNPNH-NSHDSACASA-N -1 3 423.416 3.770 20 30 HHEDHM O=C(N[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F)c1cn[n-]n1 ZINC000543392410 1008982853 /nfs/dbraw/zinc/98/28/53/1008982853.db2.gz PAJSXDQFDPOJJH-SECBINFHSA-N -1 3 406.208 3.876 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(C)[C@H]1CCO[C@H](c2ccc(F)cc2)C1 ZINC000544566724 1010196287 /nfs/dbraw/zinc/19/62/87/1010196287.db2.gz KVYSABIZGQIDMA-RXVVDRJESA-N -1 3 411.477 3.726 20 30 HHEDHM Cc1cc(C#N)cnc1-c1nc(-c2n[n-]c(-c3cccc(Br)c3)n2)no1 ZINC000551079570 1010352586 /nfs/dbraw/zinc/35/25/86/1010352586.db2.gz KDHVKASFGFVDHU-UHFFFAOYSA-N -1 3 408.219 3.526 20 30 HHEDHM CCCc1c(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)cnn1-c1cc(C)ccn1 ZINC000544877510 1010457242 /nfs/dbraw/zinc/45/72/42/1010457242.db2.gz RNJGBQDUTIUZRH-UHFFFAOYSA-N -1 3 418.501 3.689 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(-c2nc([C@H](C)c3ccccc3C)no2)ccc1F ZINC000545130620 1010635003 /nfs/dbraw/zinc/63/50/03/1010635003.db2.gz DBBPMXZXRPCURN-CQSZACIVSA-N -1 3 401.463 3.800 20 30 HHEDHM C=CC[C@@H](CC)NC(=O)NCc1cccc([N-]S(=O)(=O)c2ccc(OC)cc2)c1 ZINC000541225976 1011900336 /nfs/dbraw/zinc/90/03/36/1011900336.db2.gz UEDHIFBOSSLXMB-QGZVFWFLSA-N -1 3 417.531 3.650 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H]1CCO[C@H]1c1ccc(Cl)c(F)c1 ZINC000536938883 1012231091 /nfs/dbraw/zinc/23/10/91/1012231091.db2.gz KXUNJPMDHGYPTI-ICSRJNTNSA-N -1 3 417.868 3.647 20 30 HHEDHM C=C(C)COc1cccc(NC(=O)CS(=O)(=O)[N-]c2ccc(OC(C)C)cc2)c1 ZINC000524174335 1012968297 /nfs/dbraw/zinc/96/82/97/1012968297.db2.gz JBIQORLAFGNANX-UHFFFAOYSA-N -1 3 418.515 3.809 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)OCc1cc(F)ccc1Br ZINC000729701198 1071888383 /nfs/dbraw/zinc/88/83/83/1071888383.db2.gz YVEBASOKKLKJNR-UHFFFAOYSA-N -1 3 407.239 3.853 20 30 HHEDHM CS(=O)(=O)Nc1ccc(N=Cc2cc(Br)ccc2[O-])cc1Cl ZINC000912962553 1072309044 /nfs/dbraw/zinc/30/90/44/1072309044.db2.gz SMDPCLDFPHOSJN-UHFFFAOYSA-N -1 3 403.685 3.930 20 30 HHEDHM C[C@@H](NC(=O)c1ccccc1-c1ccccc1C#N)[C@H](C)C(=O)Nc1ncccc1[O-] ZINC000588861452 1073311370 /nfs/dbraw/zinc/31/13/70/1073311370.db2.gz HCRSBTMFDHJUIZ-JKSUJKDBSA-N -1 3 414.465 3.719 20 30 HHEDHM N#CCc1cccc(S(=O)(=O)[N-]c2ccnc(N3CCc4ccccc4C3)c2)c1 ZINC000589980344 1073458147 /nfs/dbraw/zinc/45/81/47/1073458147.db2.gz QAIGVCHPSRTFIU-UHFFFAOYSA-N -1 3 404.495 3.511 20 30 HHEDHM C#CC[C@@H](NC(=O)Cc1csc(NC(=O)c2cc(C)ccc2[O-])n1)c1ccccc1 ZINC000760920721 1074663221 /nfs/dbraw/zinc/66/32/21/1074663221.db2.gz BBZZPSNKILNCRZ-LJQANCHMSA-N -1 3 419.506 3.833 20 30 HHEDHM CCc1cccc(CC)c1NC(=O)C(C#N)=C([O-])c1cccc(OCC(F)F)n1 ZINC000760965553 1074737988 /nfs/dbraw/zinc/73/79/88/1074737988.db2.gz MFUGFKYHKLKODL-HNNXBMFYSA-N -1 3 401.413 3.811 20 30 HHEDHM N#CC(C(=O)Nc1cc(Cl)cc(Cl)c1)=C([O-])c1cccc(OCC(F)F)n1 ZINC000760971061 1074759206 /nfs/dbraw/zinc/75/92/06/1074759206.db2.gz XVAUXATWSBNMRJ-GFCCVEGCSA-N -1 3 414.195 3.993 20 30 HHEDHM O=[N+]([O-])c1cc(Cl)cc(/C=N\C[C@@H]2CN(Cc3ccccc3)CCCO2)c1[O-] ZINC000760977024 1074763730 /nfs/dbraw/zinc/76/37/30/1074763730.db2.gz BOQZIDLWQVYFEW-DSDJNCIMSA-N -1 3 403.866 3.664 20 30 HHEDHM N#CC1(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3F)c2)CCCCC1 ZINC000592791459 1075111694 /nfs/dbraw/zinc/11/16/94/1075111694.db2.gz SYTUOJQXWVHMTD-UHFFFAOYSA-N -1 3 401.463 3.583 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(F)cc2C(F)(F)F)ccc1F ZINC000303198749 971555328 /nfs/dbraw/zinc/55/53/28/971555328.db2.gz NWABNIONDKWOOE-UHFFFAOYSA-N -1 3 420.359 3.700 20 30 HHEDHM CC(=O)N(Cc1ccc(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)cc1)C(C)C ZINC000303688230 971964562 /nfs/dbraw/zinc/96/45/62/971964562.db2.gz UNFMXNIIYFWRRV-UHFFFAOYSA-N -1 3 408.502 3.604 20 30 HHEDHM N#CC(Cn1[n-]c(C(F)(F)F)cc1=O)C(=O)Nc1ncc(-c2ccccc2)s1 ZINC000542189708 1013131689 /nfs/dbraw/zinc/13/16/89/1013131689.db2.gz WZYDHUGARCPWKN-LLVKDONJSA-N -1 3 407.377 3.509 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H]1CCCN(c2ccccc2Cl)C1 ZINC000303855353 972395586 /nfs/dbraw/zinc/39/55/86/972395586.db2.gz KUZWQTRJSYCYBU-MRXNPFEDSA-N -1 3 412.921 3.647 20 30 HHEDHM C=C(C)CNC(=S)Nc1ccc(C)c(S(=O)(=O)[N-]c2ccc(OC)cc2)c1 ZINC000007505500 961220554 /nfs/dbraw/zinc/22/05/54/961220554.db2.gz RAIBFXDUGFMXGF-UHFFFAOYSA-N -1 3 405.545 3.667 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)O[C@@H](C)C(=O)Nc1cccc2ccccc21 ZINC000007674002 961278728 /nfs/dbraw/zinc/27/87/28/961278728.db2.gz OSWKVGXIKIXCIN-INIZCTEOSA-N -1 3 417.465 3.520 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)O[C@H](C)C(=O)Nc1ccc2ccccc2c1 ZINC000007674032 961278759 /nfs/dbraw/zinc/27/87/59/961278759.db2.gz JETGJTOGQWFZDA-MRXNPFEDSA-N -1 3 417.465 3.520 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@@H](C)c2cc3ccccc3o2)ccc1F ZINC000029060752 965252917 /nfs/dbraw/zinc/25/29/17/965252917.db2.gz AVZHRFBMNXIPPY-ZDUSSCGKSA-N -1 3 402.447 3.527 20 30 HHEDHM Cc1cc(N2CCSCC2)ccc1[N-]S(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000060266425 966081658 /nfs/dbraw/zinc/08/16/58/966081658.db2.gz YYRRHRUYSHPRHF-UHFFFAOYSA-N -1 3 407.948 3.874 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCc1cccc(COc2ccccc2)c1 ZINC000055991170 966173000 /nfs/dbraw/zinc/17/30/00/966173000.db2.gz KDQRCKIFIMEEQR-UHFFFAOYSA-N -1 3 415.493 3.691 20 30 HHEDHM CS(=O)(=O)[N-]c1ccccc1NC(=O)c1ccc(OCc2ccccc2C#N)cc1 ZINC000032144511 966196390 /nfs/dbraw/zinc/19/63/90/966196390.db2.gz CBXWQHAXKLDREE-UHFFFAOYSA-N -1 3 421.478 3.761 20 30 HHEDHM COc1cccc([C@@H]([N-]S(=O)(=O)c2ccc(C#N)o2)c2ccccc2Cl)c1 ZINC000553835992 1013646761 /nfs/dbraw/zinc/64/67/61/1013646761.db2.gz FBGPXBVDAGAPAU-LJQANCHMSA-N -1 3 402.859 3.881 20 30 HHEDHM COc1ccccc1-c1csc(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)n1 ZINC000041424531 966561533 /nfs/dbraw/zinc/56/15/33/966561533.db2.gz FVNWGSKUCTZBCZ-UHFFFAOYSA-N -1 3 408.483 3.567 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCCc2cc(OC(F)(F)F)ccc21 ZINC000041866974 966656066 /nfs/dbraw/zinc/65/60/66/966656066.db2.gz NYNCMUGYSCQLAD-UHFFFAOYSA-N -1 3 419.403 3.674 20 30 HHEDHM N#CC(=C([O-])c1ccc(-n2cnnn2)cc1)c1nc(-c2c(F)cccc2F)cs1 ZINC000064714499 967273893 /nfs/dbraw/zinc/27/38/93/967273893.db2.gz FUXQEILZWCUERU-CYBMUJFWSA-N -1 3 408.393 3.554 20 30 HHEDHM Cc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)NCc3cccc(C#N)c3)c2)cc1 ZINC000045215051 967382324 /nfs/dbraw/zinc/38/23/24/967382324.db2.gz NHERFZRFGSNIEB-UHFFFAOYSA-N -1 3 419.506 3.906 20 30 HHEDHM CC[C@@H](C)[C@H](NC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C)c1nc2ccccc2[nH]1 ZINC000047173974 968075978 /nfs/dbraw/zinc/07/59/78/968075978.db2.gz VAMSSFFGRVGONP-ASSNKEHSSA-N -1 3 405.502 3.576 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(OC(F)F)c2ncccc12 ZINC000065858921 968685052 /nfs/dbraw/zinc/68/50/52/968685052.db2.gz HNGJIFDZIDNJQK-UHFFFAOYSA-N -1 3 412.396 3.584 20 30 HHEDHM Cc1cc(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)n(-c2cccc(Cl)c2)n1 ZINC000105414378 969237130 /nfs/dbraw/zinc/23/71/30/969237130.db2.gz YJEAKCXVXAEXOG-UHFFFAOYSA-N -1 3 409.877 3.582 20 30 HHEDHM CCOc1ccccc1NC(=O)C(C#N)=C([O-])c1cnn(-c2ccccc2C)c1C ZINC000113140323 969825137 /nfs/dbraw/zinc/82/51/37/969825137.db2.gz FTDJNAUGWJOABO-QGZVFWFLSA-N -1 3 402.454 3.849 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CC[C@H](C)Sc3ccccc32)ccc1F ZINC000116827750 969925705 /nfs/dbraw/zinc/92/57/05/969925705.db2.gz ZPSKRBPGEMGQJU-AWEZNQCLSA-N -1 3 420.531 3.821 20 30 HHEDHM C=CC[C@H](CC)NC(=O)c1cc(S(=O)(=O)[N-]c2ccc(OC)cc2)ccc1C ZINC000410126032 973607868 /nfs/dbraw/zinc/60/78/68/973607868.db2.gz UIYSJFCXUXQOLC-INIZCTEOSA-N -1 3 402.516 3.889 20 30 HHEDHM Cc1cc[nH]c2nc(C(C#N)=C([O-])c3cnc4c(cnn4Cc4ccccc4)c3)nc1-2 ZINC000429590218 976868163 /nfs/dbraw/zinc/86/81/63/976868163.db2.gz OSVUOGBWABILEG-GOSISDBHSA-N -1 3 407.437 3.549 20 30 HHEDHM COC(=O)c1cc(Cl)c(Cl)cc1NC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000431148774 978050244 /nfs/dbraw/zinc/05/02/44/978050244.db2.gz ZITQYYDONHFXRF-UHFFFAOYSA-N -1 3 422.268 3.940 20 30 HHEDHM C=CCCS(=O)(=O)Nc1cc(S(=O)(=O)[N-]c2ccc(C)cc2C)ccc1C ZINC000431180763 978079988 /nfs/dbraw/zinc/07/99/88/978079988.db2.gz IDUDMYOQPUECTC-UHFFFAOYSA-N -1 3 408.545 3.730 20 30 HHEDHM N#Cc1ccc(CSc2nnc([N-]C(=O)c3ccc(-c4cc[nH]n4)s3)s2)cc1 ZINC000431476057 978321805 /nfs/dbraw/zinc/32/18/05/978321805.db2.gz ZVBOWHKVMRXRMV-UHFFFAOYSA-N -1 3 424.536 4.406 20 30 HHEDHM N#Cc1cccc(Oc2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)cc2)c1 ZINC000432204223 978712652 /nfs/dbraw/zinc/71/26/52/978712652.db2.gz RZIGIYMJCGYXQA-UHFFFAOYSA-N -1 3 417.446 3.993 20 30 HHEDHM N#CC(=C([O-])c1ccnc(Oc2ccc(F)cc2F)c1)c1nnc2n1CCCCC2 ZINC000434622212 980303364 /nfs/dbraw/zinc/30/33/64/980303364.db2.gz BSWSZVKULSWGMA-HNNXBMFYSA-N -1 3 409.396 3.960 20 30 HHEDHM N#Cc1ccc(CN(Cc2cccc(F)c2)C(=O)c2cc3c(cc2[O-])OCO3)cc1 ZINC000436530155 981422525 /nfs/dbraw/zinc/42/25/25/981422525.db2.gz DEQLNZKBOFFNOB-UHFFFAOYSA-N -1 3 404.397 3.974 20 30 HHEDHM N#CCCN(Cc1ccco1)C(=O)C[C@@H](NC(=O)c1ccc([O-])cc1)c1ccccc1 ZINC000436624081 981480845 /nfs/dbraw/zinc/48/08/45/981480845.db2.gz IOOVQWUDHBNAOU-JOCHJYFZSA-N -1 3 417.465 3.789 20 30 HHEDHM Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)c1cc(Oc2ccccc2)ccc1[O-] ZINC000436627919 981482628 /nfs/dbraw/zinc/48/26/28/981482628.db2.gz YZBZZKDTQGCVGM-UHFFFAOYSA-N -1 3 411.421 4.198 20 30 HHEDHM Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)c1cc(CCc2ccccc2)ccc1[O-] ZINC000436627889 981482665 /nfs/dbraw/zinc/48/26/65/981482665.db2.gz YWCBZESTKUGKNF-UHFFFAOYSA-N -1 3 423.476 4.191 20 30 HHEDHM Cc1ccc(C(=O)NCCC(=O)N[C@H](C#N)c2cccc(Cl)c2Cl)c([O-])c1 ZINC000436637128 981487126 /nfs/dbraw/zinc/48/71/26/981487126.db2.gz WOTNRTZTRGQHIP-OAHLLOKOSA-N -1 3 406.269 3.508 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC[C@H]1CC(=O)c1ccc(F)cc1 ZINC000448431632 981774192 /nfs/dbraw/zinc/77/41/92/981774192.db2.gz JCZJTLDYUMJJHQ-SFHVURJKSA-N 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C=CCCCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(OCC)cc2)ccc1C ZINC000468396146 986096025 /nfs/dbraw/zinc/09/60/25/986096025.db2.gz UWSPUIDQHQPMIH-UHFFFAOYSA-N -1 3 402.516 3.891 20 30 HHEDHM O=S(=O)([N-]C[C@@]1(O)CCC[C@@H](C(F)(F)F)C1)c1ccc(F)cc1C(F)(F)F ZINC000444218445 986401191 /nfs/dbraw/zinc/40/11/91/986401191.db2.gz GCIMTDOOJWFZDO-NOZJJQNGSA-N -1 3 423.350 3.606 20 30 HHEDHM N#Cc1cccc(CNC(=O)c2c[n-]c3c(Cl)cc(Br)cc3c2=O)c1 ZINC000469510391 987186673 /nfs/dbraw/zinc/18/66/73/987186673.db2.gz LQWPGQAKGMZZRC-UHFFFAOYSA-N -1 3 416.662 3.746 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCn2c(cc3c2cccc3Cl)C1 ZINC000470337482 988302920 /nfs/dbraw/zinc/30/29/20/988302920.db2.gz LVKIDJSCGIIKAV-UHFFFAOYSA-N -1 3 408.889 3.859 20 30 HHEDHM COC(=O)c1cc(Br)cc(C([O-])=C(C#N)c2nc3ccccc3n2C)c1 ZINC000464194350 988314671 /nfs/dbraw/zinc/31/46/71/988314671.db2.gz RVHZPOBJDZCXLV-CQSZACIVSA-N -1 3 412.243 3.612 20 30 HHEDHM CCOC(=O)c1oc2ccc(S(=O)(=O)[N-]c3ccc(C#N)cc3F)cc2c1C ZINC000473485816 994329898 /nfs/dbraw/zinc/32/98/98/994329898.db2.gz APCMRMNQNWGTNZ-UHFFFAOYSA-N -1 3 402.403 3.730 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@@H](c2cccc(Cl)c2)OC[C@@H]1C ZINC000474227307 995222852 /nfs/dbraw/zinc/22/28/52/995222852.db2.gz MGBBGSNXOBBFQE-RBZFPXEDSA-N -1 3 413.905 3.850 20 30 HHEDHM O=C([N-]Cc1c(F)cc(F)c(F)c1F)C(=O)Nc1cc(C(F)(F)F)ccc1F ZINC000484802581 997154239 /nfs/dbraw/zinc/15/42/39/997154239.db2.gz BUXMIQASVUWPNA-UHFFFAOYSA-N -1 3 412.236 3.656 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCCc1csc(-c2ccccc2)n1 ZINC000478081125 998752475 /nfs/dbraw/zinc/75/24/75/998752475.db2.gz HWZHKCRKSFKALM-UHFFFAOYSA-N -1 3 406.511 3.691 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC[C@H](c2nc3c(s2)CCCC3)C1 ZINC000491018647 1000034517 /nfs/dbraw/zinc/03/45/17/1000034517.db2.gz LEAINDOPRHSBSU-INIZCTEOSA-N -1 3 424.570 3.950 20 30 HHEDHM COc1ccc(-c2nnc([N-]C(=O)c3cnc(C(F)(F)F)c(C#N)c3)s2)cc1 ZINC000493637798 1000182734 /nfs/dbraw/zinc/18/27/34/1000182734.db2.gz BPGLRRWMXFTMSH-UHFFFAOYSA-N -1 3 405.361 3.751 20 30 HHEDHM CC[C@](C)(C#N)C(=O)Nc1ccc(C)c(S(=O)(=O)[N-]c2ccc(OC)cc2)c1 ZINC000504555364 1000267307 /nfs/dbraw/zinc/26/73/07/1000267307.db2.gz YKADXXCAPLODAS-HXUWFJFHSA-N -1 3 401.488 3.683 20 30 HHEDHM Cc1ccc(C(=O)N(C)[C@H](C)CC#N)cc1S(=O)(=O)[N-]c1cc(Cl)ccc1F ZINC000505212963 1000622533 /nfs/dbraw/zinc/62/25/33/1000622533.db2.gz FRYDDWFUABPNBG-CYBMUJFWSA-N -1 3 423.897 3.963 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(O[C@H]2CCCC[C@H]2O)cc1 ZINC000505219872 1000626115 /nfs/dbraw/zinc/62/61/15/1000626115.db2.gz UIQCAWOIINELLS-RTWAWAEBSA-N -1 3 409.486 3.529 20 30 HHEDHM Cc1cccc([C@@H](NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c2ccccn2)c1 ZINC000498618958 1002019804 /nfs/dbraw/zinc/01/98/04/1002019804.db2.gz ULXDZVIOZFRAKK-HSZRJFAPSA-N -1 3 400.482 3.818 20 30 HHEDHM N#CCCCC[N-]S(=O)(=O)c1csc(-c2ccc(Br)cc2)n1 ZINC000507489355 1002103283 /nfs/dbraw/zinc/10/32/83/1002103283.db2.gz XHKCZALEFWRDOZ-UHFFFAOYSA-N -1 3 400.323 3.545 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(Cc1ccco1)c1ccccc1C#N ZINC000500993614 1004100924 /nfs/dbraw/zinc/10/09/24/1004100924.db2.gz DPUGYWDAPCEKQJ-UHFFFAOYSA-N -1 3 400.438 3.906 20 30 HHEDHM N#Cc1ccc(F)c(C[N-]S(=O)(=O)c2c(Cl)cccc2Br)c1 ZINC000510292153 1004456325 /nfs/dbraw/zinc/45/63/25/1004456325.db2.gz ZYLKDBZEHLUFPL-UHFFFAOYSA-N -1 3 403.660 3.592 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCc2cc(Br)ccc21 ZINC000513587790 1005038074 /nfs/dbraw/zinc/03/80/74/1005038074.db2.gz ASMOIHWQACLEMS-UHFFFAOYSA-N -1 3 400.276 3.560 20 30 HHEDHM COCCn1c(C)c(C)c2cc(C([O-])=C(C#N)c3nnc4n3CCCCC4)ccc21 ZINC000503554605 1005451592 /nfs/dbraw/zinc/45/15/92/1005451592.db2.gz BVKYJPRIIROGSX-LJQANCHMSA-N -1 3 405.502 3.713 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](C)Cc1ccccc1C(F)(F)F ZINC000503664871 1005476482 /nfs/dbraw/zinc/47/64/82/1005476482.db2.gz XBQOVQHKWGLQSB-GFCCVEGCSA-N -1 3 405.420 3.975 20 30 HHEDHM CCc1cc(=O)[n-]c(-c2cccc(NC(=O)[C@](C)(C#N)CC(=O)OC(C)(C)C)c2)n1 ZINC000504079214 1005548055 /nfs/dbraw/zinc/54/80/55/1005548055.db2.gz UZKAZBHKIPYRCA-QFIPXVFZSA-N -1 3 410.474 3.612 20 30 HHEDHM N#Cc1ccc(S(=O)(=O)[N-][C@H](c2cccc(Cl)c2)c2ccccn2)c(F)c1 ZINC000531602311 1006299465 /nfs/dbraw/zinc/29/94/65/1006299465.db2.gz HPEVRGTWIMPSEE-LJQANCHMSA-N -1 3 401.850 3.814 20 30 HHEDHM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ncccc3C#N)cc2C)cc1 ZINC000515634959 1006570758 /nfs/dbraw/zinc/57/07/58/1006570758.db2.gz TVQSNXFSPVULFX-UHFFFAOYSA-N -1 3 422.466 3.813 20 30 HHEDHM Cc1nc2ccccc2n1C[C@@H]1CCCN1C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000535955474 1007990525 /nfs/dbraw/zinc/99/05/25/1007990525.db2.gz RYPJQMOTRQKNFN-SFHVURJKSA-N -1 3 417.513 3.558 20 30 HHEDHM Cc1nc2ccccc2n1C[C@H]1CCCN1C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000535955473 1007990603 /nfs/dbraw/zinc/99/06/03/1007990603.db2.gz RYPJQMOTRQKNFN-GOSISDBHSA-N -1 3 417.513 3.558 20 30 HHEDHM Cc1nc(-c2ccc(NC(=O)CCc3c(C)[n-]c(=O)c(C#N)c3C)cc2Cl)n[nH]1 ZINC000540513541 1008463067 /nfs/dbraw/zinc/46/30/67/1008463067.db2.gz ZTPLYSFMSZRCHA-UHFFFAOYSA-N -1 3 410.865 3.594 20 30 HHEDHM N#CC(=C([O-])c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc21)c1ccncn1 ZINC000546152251 1009182888 /nfs/dbraw/zinc/18/28/88/1009182888.db2.gz HEONKKOAQSYWHD-SFHVURJKSA-N -1 3 408.417 3.953 20 30 HHEDHM Cc1oncc1C(=O)Nc1ccc([O-])c(C(=O)N(Cc2ccc(C#N)cc2)C2CC2)c1 ZINC000543613068 1009217519 /nfs/dbraw/zinc/21/75/19/1009217519.db2.gz OHETZNQJROBBLT-UHFFFAOYSA-N -1 3 416.437 3.617 20 30 HHEDHM CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)N[C@H](CC)CC#N)ccc2C)cc1 ZINC000546588143 1009614594 /nfs/dbraw/zinc/61/45/94/1009614594.db2.gz IBJCTIYENJYGFA-QGZVFWFLSA-N -1 3 415.515 3.617 20 30 HHEDHM Cn1ccc([C@@H]([N-]S(=O)(=O)c2ccc(Cl)cc2C#N)c2ccc(Cl)cc2)n1 ZINC000547243482 1010188555 /nfs/dbraw/zinc/18/85/55/1010188555.db2.gz IVEQPRHVDJALPK-SFHVURJKSA-N -1 3 421.309 3.666 20 30 HHEDHM Cc1ccn(-c2ccc([N-]S(=O)(=O)c3ccc(C(F)(F)F)c(C#N)c3)cc2)n1 ZINC000551084517 1010355305 /nfs/dbraw/zinc/35/53/05/1010355305.db2.gz WKLDLESTTYQZAN-UHFFFAOYSA-N -1 3 406.389 3.872 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCc1nc(COc2ccc(Cl)c(F)c2)no1 ZINC000551510983 1010630122 /nfs/dbraw/zinc/63/01/22/1010630122.db2.gz RDHTVNGQGNXJHC-UHFFFAOYSA-N -1 3 402.813 3.815 20 30 HHEDHM COc1ccc(S(=O)(=O)[N-]c2cccc(CNc3nc(C)cc(C)c3C#N)c2)cc1 ZINC000522403473 1010984997 /nfs/dbraw/zinc/98/49/97/1010984997.db2.gz SHPUPEOVWBRALQ-UHFFFAOYSA-N -1 3 422.510 3.992 20 30 HHEDHM COc1ccc(CNC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c(C(F)(F)F)c1 ZINC000522580094 1011090957 /nfs/dbraw/zinc/09/09/57/1011090957.db2.gz CDWXSTYGPHTIKV-UHFFFAOYSA-N -1 3 407.392 3.552 20 30 HHEDHM CCC[C@@H](C#N)NC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccc(OCC)cc2)c1 ZINC000523283383 1011763242 /nfs/dbraw/zinc/76/32/42/1011763242.db2.gz HARNMCZUVOOUKZ-SFHVURJKSA-N -1 3 415.515 3.617 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1 ZINC000536938882 1012230814 /nfs/dbraw/zinc/23/08/14/1012230814.db2.gz KXUNJPMDHGYPTI-AZUAARDMSA-N -1 3 417.868 3.647 20 30 HHEDHM COc1ccc(S(=O)(=O)[N-]c2ccc(OCC(F)(F)F)c(C#N)c2)c(C)c1F ZINC000542094781 1013025178 /nfs/dbraw/zinc/02/51/78/1013025178.db2.gz YZMSQMZCMNFWPT-UHFFFAOYSA-N -1 3 418.368 3.756 20 30 HHEDHM COC(=O)c1sc2[n-]c(CSc3cccc(Cl)c3C#N)nc(=O)c2c1C ZINC000542102438 1013035518 /nfs/dbraw/zinc/03/55/18/1013035518.db2.gz WFLGMBPQJYHCMS-UHFFFAOYSA-N -1 3 405.888 3.897 20 30 HHEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)Nc1ccc(N=Nc2ccccc2)cc1 ZINC000912584824 1072248943 /nfs/dbraw/zinc/24/89/43/1072248943.db2.gz WEYMBJDAUWYLDX-UHFFFAOYSA-N -1 3 419.466 3.779 20 30 HHEDHM C[C@@H](NC(=O)c1ccccc1-c1ccccc1C#N)[C@@H](C)C(=O)Nc1ncccc1[O-] ZINC000588861451 1073311384 /nfs/dbraw/zinc/31/13/84/1073311384.db2.gz HCRSBTMFDHJUIZ-HZPDHXFCSA-N -1 3 414.465 3.719 20 30 HHEDHM COc1ccc(NC(=O)CC2(C#N)CC2)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000590126579 1073571574 /nfs/dbraw/zinc/57/15/74/1073571574.db2.gz XDBUVPDJDNKPIG-UHFFFAOYSA-N -1 3 419.890 3.782 20 30 HHEDHM CCc1nnc(N2CCC(C(=O)Nc3cc(Cl)ccc3[O-])CC2)c(C#N)c1CC ZINC000301632267 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ZINC000303617891 971902612 /nfs/dbraw/zinc/90/26/12/971902612.db2.gz CRTJQEUMMNHAMW-LJAQVGFWSA-N -1 3 413.543 3.894 20 30 HHEDHM COc1cc(CC/N=C/c2cc(Br)ccc2[O-])c([N+](=O)[O-])cc1OC ZINC000005336257 960707518 /nfs/dbraw/zinc/70/75/18/960707518.db2.gz XREJRAMMKVBAEX-VXLYETTFSA-N -1 3 409.236 3.742 20 30 HHEDHM CC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000007674016 961278617 /nfs/dbraw/zinc/27/86/17/961278617.db2.gz NYGDVWSUBPJKTO-YOEHRIQHSA-N -1 3 423.513 3.880 20 30 HHEDHM Cc1nc(-c2ccc(CNC(=O)CCc3c(C)[n-]c(=O)c(C#N)c3C)s2)cs1 ZINC000010105376 961744483 /nfs/dbraw/zinc/74/44/83/961744483.db2.gz BABSDROEKWTWJD-UHFFFAOYSA-N -1 3 412.540 3.606 20 30 HHEDHM Cc1ccc(C(=O)NCCCC#N)cc1S(=O)(=O)[N-]c1cc(Cl)ccc1F ZINC000542382662 1013336744 /nfs/dbraw/zinc/33/67/44/1013336744.db2.gz WFYFRHXCVWFWGD-UHFFFAOYSA-N -1 3 409.870 3.622 20 30 HHEDHM CC(C)N(C)S(=O)(=O)c1cccc(C([O-])=C(C#N)c2ccc3ccccc3n2)c1 ZINC000048853912 964079219 /nfs/dbraw/zinc/07/92/19/964079219.db2.gz HEQKYWZGBHOQAF-IBGZPJMESA-N -1 3 407.495 3.754 20 30 HHEDHM C[C@H](NC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1)c1ccc(C#N)cc1 ZINC000026135008 964462123 /nfs/dbraw/zinc/46/21/23/964462123.db2.gz GHYVWGXGRZAJPP-HNNXBMFYSA-N -1 3 423.469 3.989 20 30 HHEDHM CN(Cc1ccc(C#N)cc1)C(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1 ZINC000032616724 966293789 /nfs/dbraw/zinc/29/37/89/966293789.db2.gz IAMYTFYTJYVDJR-UHFFFAOYSA-N -1 3 423.469 3.770 20 30 HHEDHM N#CC(=C([O-])c1ccc(OCC(N)=O)cc1)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000041548725 966592362 /nfs/dbraw/zinc/59/23/62/966592362.db2.gz QRBDGQREPQKPIT-CYBMUJFWSA-N -1 3 419.384 3.669 20 30 HHEDHM CCOc1ccc([N-]S(=O)(=O)c2cc(NC(=O)C(C)(C)C#N)ccc2C)cc1 ZINC000042105861 966719875 /nfs/dbraw/zinc/71/98/75/966719875.db2.gz GZBWBXBSKSOIGA-UHFFFAOYSA-N -1 3 401.488 3.683 20 30 HHEDHM C[C@@H]1Oc2cc(F)ccc2[C@H]1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1C#N ZINC000553907070 1013691819 /nfs/dbraw/zinc/69/18/19/1013691819.db2.gz ZVGJZIGWBQOSLM-FVMDXXJSSA-N -1 3 400.353 3.517 20 30 HHEDHM Cc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)NCc3ccc(C#N)cc3)c2)cc1 ZINC000043742656 967023726 /nfs/dbraw/zinc/02/37/26/967023726.db2.gz LMVCWAGIRIHUGD-UHFFFAOYSA-N -1 3 419.506 3.906 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@](C)(c1ccc(F)cc1)C(F)(F)F ZINC000542868448 1013721735 /nfs/dbraw/zinc/72/17/35/1013721735.db2.gz ZNFBINDODKUVEY-IBGZPJMESA-N -1 3 409.383 3.941 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@]1(C(F)(F)F)CCc2ccccc21 ZINC000542870660 1013723810 /nfs/dbraw/zinc/72/38/10/1013723810.db2.gz NJULVBPEXYTQGU-FQEVSTJZSA-N -1 3 403.404 3.729 20 30 HHEDHM Cc1ccc(N(C)S(=O)(=O)c2cccc(C([O-])=C(C#N)c3ccccn3)c2)cc1 ZINC000046440221 967801487 /nfs/dbraw/zinc/80/14/87/967801487.db2.gz IGOVTQYBPJOWNP-FQEVSTJZSA-N -1 3 405.479 3.705 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC[C@@H]1Cc1c(F)cccc1Cl ZINC000046635961 967895205 /nfs/dbraw/zinc/89/52/05/967895205.db2.gz IHWMNQOJHGFTHC-OAHLLOKOSA-N -1 3 415.896 3.822 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CC=C(c2c[nH]c3cc(F)ccc32)CC1 ZINC000047294667 968128037 /nfs/dbraw/zinc/12/80/37/968128037.db2.gz SSFSMUZMBRBYGQ-UHFFFAOYSA-N -1 3 418.472 3.732 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cc(F)c(Br)c(F)c1 ZINC000538252018 1013795805 /nfs/dbraw/zinc/79/58/05/1013795805.db2.gz KCOPGGVVJYENKY-UHFFFAOYSA-N -1 3 410.218 3.888 20 30 HHEDHM C=CCN(Cc1cccs1)C(=O)Nc1ccc([N-]S(=O)(=O)CC)c(OC)c1 ZINC000065753155 968624874 /nfs/dbraw/zinc/62/48/74/968624874.db2.gz YQMULMYHWJENPZ-UHFFFAOYSA-N -1 3 409.533 3.738 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@@H](C)c2cccc3ccccc32)ccc1F ZINC000105922616 969274127 /nfs/dbraw/zinc/27/41/27/969274127.db2.gz UPLZMYVVRPRHFQ-HNNXBMFYSA-N -1 3 412.486 3.934 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc(NC(=O)OCC(C)C)c1 ZINC000108992312 969445962 /nfs/dbraw/zinc/44/59/62/969445962.db2.gz XLJBYIVGFGVRIK-UHFFFAOYSA-N -1 3 410.474 3.639 20 30 HHEDHM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C#N)c(C)n2)cc1 ZINC000109084553 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20 30 HHEDHM COc1ccc([C@@H]([N-]S(=O)(=O)c2cccnc2C#N)c2ccccc2Cl)cc1 ZINC000428382820 975704299 /nfs/dbraw/zinc/70/42/99/975704299.db2.gz SJJOUBOQHKTMQR-HXUWFJFHSA-N -1 3 413.886 3.683 20 30 HHEDHM Cc1cc[nH]c2nc(C(C#N)=C([O-])c3cnc4c(cnn4Cc4ccccc4)c3)nc1-2 ZINC000429590219 976867883 /nfs/dbraw/zinc/86/78/83/976867883.db2.gz OSVUOGBWABILEG-SFHVURJKSA-N -1 3 407.437 3.549 20 30 HHEDHM CCOC(=O)c1ccc(NC(=O)c2cnn(CCC#N)c2-c2ccccc2)c([O-])c1 ZINC000430282941 977446493 /nfs/dbraw/zinc/44/64/93/977446493.db2.gz XNIIHNWKBJSKIH-UHFFFAOYSA-N -1 3 404.426 3.598 20 30 HHEDHM N#Cc1ccc(S(=O)(=O)[N-][C@@H](c2ccccc2)C(F)F)cc1Br ZINC000431622706 978392057 /nfs/dbraw/zinc/39/20/57/978392057.db2.gz QLVLOXRSTFYVDN-AWEZNQCLSA-N -1 3 401.232 3.605 20 30 HHEDHM COC(=O)c1ccc(Cl)cc1S(=O)(=O)[N-][C@H](CCCC#N)c1ccccc1 ZINC000431628560 978395452 /nfs/dbraw/zinc/39/54/52/978395452.db2.gz RCHFYWIRELCXQO-QGZVFWFLSA-N -1 3 406.891 3.840 20 30 HHEDHM CCOCCOc1ccc(S(=O)(=O)[N-]c2ccc(OC(C)C)c(C#N)c2)cc1 ZINC000435142612 980674617 /nfs/dbraw/zinc/67/46/17/980674617.db2.gz ILMGZOPMYVYGCZ-UHFFFAOYSA-N -1 3 404.488 3.562 20 30 HHEDHM C=C(C)Cn1c(CC2CCCCC2)nnc1N1CCN(C(=O)c2ccc([O-])cc2)CC1 ZINC000436564629 981447072 /nfs/dbraw/zinc/44/70/72/981447072.db2.gz LDNBFXODDXRHKR-UHFFFAOYSA-N -1 3 423.561 3.645 20 30 HHEDHM N#Cc1ccc(CN2CCN(C(=O)c3cc(Cc4ccccc4)ccc3[O-])CC2)cc1 ZINC000436615368 981475896 /nfs/dbraw/zinc/47/58/96/981475896.db2.gz DGRYMZFFHJJNSI-UHFFFAOYSA-N -1 3 411.505 3.813 20 30 HHEDHM CNc1ccc(C#N)cc1NC(=O)Cc1csc(NC(=O)c2cc(C)ccc2[O-])n1 ZINC000436677826 981506659 /nfs/dbraw/zinc/50/66/59/981506659.db2.gz YSWGBFRJTYODNR-UHFFFAOYSA-N -1 3 421.482 3.504 20 30 HHEDHM N#Cc1ccc(O[C@H]2CCN(C(=O)c3cc(Oc4ccccc4)ccc3[O-])C2)nc1 ZINC000436867330 981597144 /nfs/dbraw/zinc/59/71/44/981597144.db2.gz BRODCRDESPZTBQ-IBGZPJMESA-N -1 3 401.422 3.745 20 30 HHEDHM Cc1ccc(C(=O)NCCC(=O)N[C@H](C#N)c2ccc(Cl)c(Cl)c2)c([O-])c1 ZINC000436964432 981652071 /nfs/dbraw/zinc/65/20/71/981652071.db2.gz GRAAGGBBAXOKKA-MRXNPFEDSA-N 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C[C@@H]1CN(c2ccc(C([O-])=C(C#N)c3cc(C(F)(F)F)ccn3)cn2)C[C@H](C)O1 ZINC000464469499 988643161 /nfs/dbraw/zinc/64/31/61/988643161.db2.gz SJTPHTXLEITLCK-DVOMOZLQSA-N -1 3 404.392 3.599 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(OCc2ccccn2)c(F)c1 ZINC000471540980 989740972 /nfs/dbraw/zinc/74/09/72/989740972.db2.gz PHQYGHSOFUKMKG-UHFFFAOYSA-N -1 3 420.444 3.960 20 30 HHEDHM CSc1cnn(-c2ccccc2)c1NC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000465590281 989968360 /nfs/dbraw/zinc/96/83/60/989968360.db2.gz AMJDXFUMCDJWOJ-UHFFFAOYSA-N -1 3 407.499 3.755 20 30 HHEDHM Cc1cc(Br)c(S(=O)(=O)[N-][C@@]2(C#N)CCc3ccccc3C2)s1 ZINC000471938290 990102422 /nfs/dbraw/zinc/10/24/22/990102422.db2.gz AGWLHRPWODKKBI-INIZCTEOSA-N -1 3 411.346 3.549 20 30 HHEDHM N#Cc1ccc(CS(=O)(=O)[N-][C@@H]2COc3c2ccc(Cl)c3Cl)c(F)c1 ZINC000481066574 993907214 /nfs/dbraw/zinc/90/72/14/993907214.db2.gz CGVVZQKBBHHYJD-CQSZACIVSA-N -1 3 401.246 3.557 20 30 HHEDHM Cc1cc(S(=O)(=O)[N-]C2CCC(Oc3ncccc3C#N)CC2)sc1Cl ZINC000473947736 994924715 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N#Cc1ccc(OCc2ccc(C(=O)[N-]c3n[nH]c(-c4ccccc4F)n3)o2)cc1 ZINC000518322203 1008260014 /nfs/dbraw/zinc/26/00/14/1008260014.db2.gz GCGQOCAQPDNENH-UHFFFAOYSA-N -1 3 403.373 3.907 20 30 HHEDHM N#Cc1ccccc1Sc1ccccc1C(=O)NCc1ccc(-c2nnn[n-]2)cc1 ZINC000518881654 1008458167 /nfs/dbraw/zinc/45/81/67/1008458167.db2.gz YXVSJERHAOQZNE-UHFFFAOYSA-N -1 3 412.478 3.820 20 30 HHEDHM N#Cc1ccccc1Sc1ccccc1C(=O)NCc1ccc(-c2nn[n-]n2)cc1 ZINC000518881654 1008458174 /nfs/dbraw/zinc/45/81/74/1008458174.db2.gz YXVSJERHAOQZNE-UHFFFAOYSA-N -1 3 412.478 3.820 20 30 HHEDHM N#CC(=C([O-])c1ccc(NC(=O)c2ccc(Br)o2)cc1)c1ccncn1 ZINC000545446504 1008558525 /nfs/dbraw/zinc/55/85/25/1008558525.db2.gz JAZKPCQSBKIFHB-ZDUSSCGKSA-N -1 3 411.215 3.574 20 30 HHEDHM CC[C@H](CC#N)[N-]S(=O)(=O)c1csc(-c2ccc(Br)cc2)n1 ZINC000545867914 1008956014 /nfs/dbraw/zinc/95/60/14/1008956014.db2.gz KNGNRJIZEMFEHD-GFCCVEGCSA-N -1 3 400.323 3.543 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCc1nc(-c2cccc(NC(=O)C(C)C)c2)no1 ZINC000546300454 1009317805 /nfs/dbraw/zinc/31/78/05/1009317805.db2.gz WLXHCAOKWDPXOS-UHFFFAOYSA-N -1 3 405.458 3.705 20 30 HHEDHM N#Cc1ccc2c(c1)N(C(=O)c1ccc(S(=O)(=O)[N-]c3ccccc3F)cc1)CC2 ZINC000550154599 1009737685 /nfs/dbraw/zinc/73/76/85/1009737685.db2.gz MULKBECLRQRBER-UHFFFAOYSA-N -1 3 421.453 3.701 20 30 HHEDHM N#CC(=C([O-])c1cccc(NC(=O)c2cccc(Br)c2)c1)c1ccncn1 ZINC000544817440 1010410628 /nfs/dbraw/zinc/41/06/28/1010410628.db2.gz RGPSLSPHJDVJRP-QGZVFWFLSA-N -1 3 421.254 3.981 20 30 HHEDHM N#CC(=C([O-])c1cccc(NC(=O)c2cccc(Br)c2)c1)c1ccncn1 ZINC000544817439 1010410646 /nfs/dbraw/zinc/41/06/46/1010410646.db2.gz RGPSLSPHJDVJRP-KRWDZBQOSA-N -1 3 421.254 3.981 20 30 HHEDHM CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)N[C@@](C)(C#N)CC)ccc2C)cc1 ZINC000522888831 1011335280 /nfs/dbraw/zinc/33/52/80/1011335280.db2.gz WBKIGXADSAQCPD-OAQYLSRUSA-N -1 3 415.515 3.617 20 30 HHEDHM CS(=O)(=O)c1ccc(F)c([N-]C(=O)c2occc2COc2cccc(C#N)c2)c1 ZINC000523228202 1011717009 /nfs/dbraw/zinc/71/70/09/1011717009.db2.gz MLUDGEZLOQEPIM-UHFFFAOYSA-N -1 3 414.414 3.525 20 30 HHEDHM N#C[C@@H]([N-]S(=O)(=O)c1ccc(OCC(F)F)cc1)c1cccc(C(F)(F)F)c1 ZINC000541288645 1011985081 /nfs/dbraw/zinc/98/50/81/1011985081.db2.gz PDMTXOZYQPLTLC-OAHLLOKOSA-N -1 3 420.359 3.892 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(NC[C@@H]2CCCO2)c(F)c1 ZINC000523515625 1012040796 /nfs/dbraw/zinc/04/07/96/1012040796.db2.gz SEYGNTOWTRVVBO-INIZCTEOSA-N -1 3 412.465 3.577 20 30 HHEDHM C=C(C)CN(CC)C(=O)NCc1cccc([N-]S(=O)(=O)c2ccc(OC)cc2)c1 ZINC000523769905 1012404081 /nfs/dbraw/zinc/40/40/81/1012404081.db2.gz BHMXIFBWOZHYMT-UHFFFAOYSA-N -1 3 417.531 3.604 20 30 HHEDHM C[C@@H]1CCC[C@](C#N)(NC(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3F)cc2)C1 ZINC000523966216 1012710093 /nfs/dbraw/zinc/71/00/93/1012710093.db2.gz INNKYPWCSZJOAU-VFNWGFHPSA-N -1 3 415.490 3.829 20 30 HHEDHM C[C@H]1CCC[C@@](C#N)(NC(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3F)cc2)C1 ZINC000523966217 1012710367 /nfs/dbraw/zinc/71/03/67/1012710367.db2.gz INNKYPWCSZJOAU-YCRPNKLZSA-N -1 3 415.490 3.829 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCc1cc(F)c(F)cc1Br ZINC000552719122 1012729355 /nfs/dbraw/zinc/72/93/55/1012729355.db2.gz AFVYOMOBOHVKBU-UHFFFAOYSA-N -1 3 424.245 3.565 20 30 HHEDHM N#Cc1cccc(N2C[C@@]3(CCN(Cc4ccc(Cl)cc4C(=O)[O-])C3)CC2=O)c1 ZINC001142657216 1074019093 /nfs/dbraw/zinc/01/90/93/1074019093.db2.gz QUNYDXDINWBESS-QFIPXVFZSA-N -1 3 409.873 3.539 20 30 HHEDHM C#CC[C@H](NC(=O)Cc1csc(NC(=O)c2cc(C)ccc2[O-])n1)c1ccccc1 ZINC000760920719 1074663231 /nfs/dbraw/zinc/66/32/31/1074663231.db2.gz BBZZPSNKILNCRZ-IBGZPJMESA-N -1 3 419.506 3.833 20 30 HHEDHM Cc1c(C([O-])=C(C#N)c2cc(C)nc(C)n2)cnn1-c1cccc(Br)c1 ZINC000592360866 1074722374 /nfs/dbraw/zinc/72/23/74/1074722374.db2.gz SBKNTZWKQPTCLY-MRXNPFEDSA-N -1 3 410.275 3.840 20 30 HHEDHM CCc1cccc(CC)c1NC(=O)C(C#N)=C([O-])c1cccc(OCC(F)F)n1 ZINC000760965639 1074737378 /nfs/dbraw/zinc/73/73/78/1074737378.db2.gz MFUGFKYHKLKODL-OAHLLOKOSA-N -1 3 401.413 3.811 20 30 HHEDHM COc1ccc(C=NN2C(=S)N=NC2c2ccccc2F)c(Br)c1[O-] ZINC000761016265 1075189500 /nfs/dbraw/zinc/18/95/00/1075189500.db2.gz XPLAUZOKDFYUOQ-UHFFFAOYSA-N -1 3 423.267 3.732 20 30 HHEDHM COc1ccccc1NC(=O)C(C#N)=C([O-])c1cc(NC(C)=O)cc(C(F)(F)F)c1 ZINC000761038339 1075235623 /nfs/dbraw/zinc/23/56/23/1075235623.db2.gz PHBHZHUJAPNMAN-HNNXBMFYSA-N -1 3 419.359 3.634 20 30 HHEDHM CCOc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)O[C@@H](C)CC#N)c2)cc1 ZINC000761186150 1075573889 /nfs/dbraw/zinc/57/38/89/1075573889.db2.gz UYCLELIRMAJYGU-HNNXBMFYSA-N -1 3 402.472 3.654 20 30 HHEDHM Cc1nc(-c2ccc(NC(=O)N3CCO[C@@H](c4cccc(C#N)c4)C3)cc2)cc(=O)[n-]1 ZINC000761218705 1075636683 /nfs/dbraw/zinc/63/66/83/1075636683.db2.gz KQGJLXALKISPRL-OAQYLSRUSA-N -1 3 415.453 3.635 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N(Cc2ccccc2F)C2CCC2)ccc1F ZINC001127180661 1075666565 /nfs/dbraw/zinc/66/65/65/1075666565.db2.gz VZJCDEWRRYHXIB-UHFFFAOYSA-N -1 3 420.481 3.624 20 30 HHEDHM O=C(Nc1nnc(C(F)(F)F)[n-]1)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2F)c1 ZINC000328605646 569418152 /nfs/dbraw/zinc/41/81/52/569418152.db2.gz OKHBEDYWVXDTOC-GXFFZTMASA-N -1 3 410.331 3.514 20 30 HHEDHM O=C(Nc1nc(C(F)(F)F)n[n-]1)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2F)c1 ZINC000328605646 569418154 /nfs/dbraw/zinc/41/81/54/569418154.db2.gz OKHBEDYWVXDTOC-GXFFZTMASA-N -1 3 410.331 3.514 20 30 HHEDHM N#Cc1ccc([N+](=O)[O-])c(N2CCC(C(=O)Nc3cc(Cl)ccc3[O-])CC2)c1 ZINC000302212572 971208807 /nfs/dbraw/zinc/20/88/07/971208807.db2.gz MYXPMFPMVOAIED-UHFFFAOYSA-N -1 3 400.822 3.681 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2[C@H](C)C[C@H](c3ccccc3)[C@H]2C)ccc1F ZINC000303921994 972498438 /nfs/dbraw/zinc/49/84/38/972498438.db2.gz OJNZJKGBFGHZIC-MDZRGWNJSA-N -1 3 416.518 3.697 20 30 HHEDHM COc1ccc(C)cc1-c1csc(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)n1 ZINC000010578676 961857219 /nfs/dbraw/zinc/85/72/19/961857219.db2.gz ANWCVZHVJFWAFU-UHFFFAOYSA-N -1 3 422.510 3.875 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)O[C@H](C)C(=O)Nc1ccc(C(C)(C)C)cc1 ZINC000017223563 963172650 /nfs/dbraw/zinc/17/26/50/963172650.db2.gz KYXSCJPYQHBSFV-MRXNPFEDSA-N -1 3 423.513 3.664 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)O[C@@H](C)C(=O)Nc1ccc(C(C)(C)C)cc1 ZINC000017223566 963172814 /nfs/dbraw/zinc/17/28/14/963172814.db2.gz KYXSCJPYQHBSFV-INIZCTEOSA-N -1 3 423.513 3.664 20 30 HHEDHM CS(=O)(=O)c1ccc(F)c([N-]C(=O)c2ccc(COc3ccccc3C#N)o2)c1 ZINC000055012343 965726101 /nfs/dbraw/zinc/72/61/01/965726101.db2.gz XHRUBXXURSEGDI-UHFFFAOYSA-N -1 3 414.414 3.525 20 30 HHEDHM CN(C)c1ccc(C(=O)c2ccccc2C([O-])=C(C#N)c2ccccn2)cc1[N+](=O)[O-] ZINC000041480311 966572996 /nfs/dbraw/zinc/57/29/96/966572996.db2.gz QEXSFZOAXKZPHC-SFHVURJKSA-N -1 3 414.421 3.777 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc(NC(=O)c2cccs2)c1 ZINC000045809955 967558656 /nfs/dbraw/zinc/55/86/56/967558656.db2.gz XQNVDTDRAJOKBD-UHFFFAOYSA-N -1 3 420.494 3.749 20 30 HHEDHM C[C@@H](NC(=O)Nc1ccc2c(c1)C(=O)[N-]C2=O)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000542937315 1013770820 /nfs/dbraw/zinc/77/08/20/1013770820.db2.gz CCRKQFAUODPNPM-CQSZACIVSA-N -1 3 410.433 3.992 20 30 HHEDHM Cc1ccccc1CN(Cc1cccnc1)C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000065806687 968654223 /nfs/dbraw/zinc/65/42/23/968654223.db2.gz UZGXBWNXXJDQDJ-UHFFFAOYSA-N -1 3 414.509 3.728 20 30 HHEDHM C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C([O-])=C(C#N)c2nc3ccccc3[nH]2)c1 ZINC000097261613 969111896 /nfs/dbraw/zinc/11/18/96/969111896.db2.gz BPTZKAVBRDGXTQ-CRAIPNDOSA-N -1 3 422.510 3.616 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCC(C)(C)c1cccc(C(F)(F)F)c1 ZINC000110506850 969678286 /nfs/dbraw/zinc/67/82/86/969678286.db2.gz PIYBTVMJOOSZAO-UHFFFAOYSA-N -1 3 419.447 3.909 20 30 HHEDHM N#CC(C(=O)Nc1ccccn1)=C([O-])c1cnn(-c2ccc(Cl)cc2Cl)c1 ZINC000138848789 970012466 /nfs/dbraw/zinc/01/24/66/970012466.db2.gz KLUOBJUXBPVUOP-CYBMUJFWSA-N -1 3 400.225 3.535 20 30 HHEDHM N#Cc1c(F)cccc1Oc1ccc(C(=O)Nc2ccc(Cc3nnn[n-]3)cc2)cc1 ZINC000427068295 974873867 /nfs/dbraw/zinc/87/38/67/974873867.db2.gz YLFKJMOWDBLWMD-UHFFFAOYSA-N -1 3 414.400 3.846 20 30 HHEDHM N#Cc1c(F)cccc1Oc1ccc(C(=O)Nc2ccc(Cc3nn[n-]n3)cc2)cc1 ZINC000427068295 974873874 /nfs/dbraw/zinc/87/38/74/974873874.db2.gz YLFKJMOWDBLWMD-UHFFFAOYSA-N -1 3 414.400 3.846 20 30 HHEDHM Cc1cc(C#N)ccc1S(=O)(=O)[N-]c1ccnc(N2CCc3ccccc3C2)c1 ZINC000427638734 975220116 /nfs/dbraw/zinc/22/01/16/975220116.db2.gz VZBJGEFZHDUXCU-UHFFFAOYSA-N -1 3 404.495 3.625 20 30 HHEDHM C=C[C@@H]1CCCCN1C(=O)c1cc(S(=O)(=O)[N-]c2ccc(OC)cc2)ccc1C ZINC000428050336 975406008 /nfs/dbraw/zinc/40/60/08/975406008.db2.gz BDSUZEKUSRBAFU-GOSISDBHSA-N -1 3 414.527 3.985 20 30 HHEDHM Cc1cc[nH]c2nc(C(C#N)=C([O-])c3cccc(C(=O)N(C)CC(C)(C)C)c3)nc1-2 ZINC000429588263 976864355 /nfs/dbraw/zinc/86/43/55/976864355.db2.gz GIPSPMNRKJBMLV-KRWDZBQOSA-N -1 3 403.486 3.875 20 30 HHEDHM N#Cc1ccc(S(=O)(=O)[N-][C@H](c2ccccc2)C(F)F)cc1Br ZINC000431622709 978392123 /nfs/dbraw/zinc/39/21/23/978392123.db2.gz QLVLOXRSTFYVDN-CQSZACIVSA-N -1 3 401.232 3.605 20 30 HHEDHM N#Cc1ccc(S(=O)(=O)[N-]c2c(F)cccc2N2CCCC2)cc1Br ZINC000432971203 979029650 /nfs/dbraw/zinc/02/96/50/979029650.db2.gz MQIWIGSFMXYCHT-UHFFFAOYSA-N -1 3 424.295 3.861 20 30 HHEDHM N#C[C@H](NC(=O)C[C@H](NC(=O)c1ccc([O-])cc1)c1ccccc1)c1ccccc1F ZINC000436630833 981483606 /nfs/dbraw/zinc/48/36/06/981483606.db2.gz QSBZOSQLPJZWBG-VXKWHMMOSA-N -1 3 417.440 3.774 20 30 HHEDHM C[C@H]([N-]S(=O)(=O)CC1(C#N)CCCCC1)c1noc(-c2ccc(Cl)cc2)n1 ZINC000460469753 982263601 /nfs/dbraw/zinc/26/36/01/982263601.db2.gz HMBGDUGYBVOFOS-ZDUSSCGKSA-N -1 3 408.911 3.844 20 30 HHEDHM N#CC1CCC(CNC(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3[O-])CC2)CC1 ZINC000442720669 985184587 /nfs/dbraw/zinc/18/45/87/985184587.db2.gz LGMLWPGRQWHAJE-UHFFFAOYSA-N -1 3 418.925 3.736 20 30 HHEDHM CCOC(=O)c1csc(C(C#N)=C([O-])c2cc(Br)cn2C(C)C)n1 ZINC000442811433 985223929 /nfs/dbraw/zinc/22/39/29/985223929.db2.gz CDSJIRYGFIQEOS-NSHDSACASA-N -1 3 410.293 3.955 20 30 HHEDHM COc1cc(CN(C)Cc2cccc([N-]S(=O)(=O)c3ccccc3)c2)ccc1C#N ZINC000442887052 985261133 /nfs/dbraw/zinc/26/11/33/985261133.db2.gz WDGSYCFZLRAWEY-UHFFFAOYSA-N -1 3 421.522 4.000 20 30 HHEDHM CC(C)(C)n1cc(C#N)c([N-]C(=O)c2cc(-c3ccccc3C(F)(F)F)on2)n1 ZINC000464093411 988214882 /nfs/dbraw/zinc/21/48/82/988214882.db2.gz DJHVHMWHSUPIHC-UHFFFAOYSA-N -1 3 403.364 4.436 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(CC(F)(F)F)c2ccccc21 ZINC000471455106 989641234 /nfs/dbraw/zinc/64/12/34/989641234.db2.gz LVMCYBDBMQPUCR-UHFFFAOYSA-N -1 3 418.419 3.624 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CC(OCc2cccc3ccccc32)C1 ZINC000467456948 992750387 /nfs/dbraw/zinc/75/03/87/992750387.db2.gz JOCKTOLQPZYNQG-UHFFFAOYSA-N -1 3 415.493 3.789 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc2c1CN(CC(F)(F)F)C2 ZINC000473266109 994116297 /nfs/dbraw/zinc/11/62/97/994116297.db2.gz UEEZBIKDLXLTTE-UHFFFAOYSA-N -1 3 418.419 3.725 20 30 HHEDHM Cc1cc(C([O-])=C(C#N)c2nccc3ccccc32)cc(S(=O)(=O)N(C)C)c1C ZINC000483215248 996042234 /nfs/dbraw/zinc/04/22/34/996042234.db2.gz PRJQTCXWXQTAED-LJQANCHMSA-N -1 3 407.495 3.592 20 30 HHEDHM N#Cc1c(Cl)cccc1Oc1cccc(C(=O)N2CCc3nc[n-]c(=O)c3C2)c1 ZINC000476968162 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HCXMDSNLEFQHFS-UHFFFAOYSA-N -1 3 415.409 3.776 20 30 HHEDHM CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCCCC#N)ccc2C)cc1 ZINC000505554037 1000899274 /nfs/dbraw/zinc/89/92/74/1000899274.db2.gz UETOHHHUTIOMOG-UHFFFAOYSA-N -1 3 415.515 3.618 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C#N)c1cccc(C(F)(F)F)c1 ZINC000505965185 1001132112 /nfs/dbraw/zinc/13/21/12/1001132112.db2.gz HNHCBDHRMLWGPN-KRWDZBQOSA-N -1 3 402.376 3.608 20 30 HHEDHM C[C@@H](C#N)CSc1ccccc1[N-]S(=O)(=O)CCc1ccccc1[N+](=O)[O-] ZINC000499281299 1002691709 /nfs/dbraw/zinc/69/17/09/1002691709.db2.gz BJMKPAXLTRCQSP-AWEZNQCLSA-N -1 3 405.501 3.831 20 30 HHEDHM Cc1nc(-c2cccnc2)[n-]c(=O)c1CCC(=O)N[C@H](C#N)c1ccccc1Cl ZINC000499944059 1003266704 /nfs/dbraw/zinc/26/67/04/1003266704.db2.gz KOTZKMIPCKHXNW-GOSISDBHSA-N -1 3 407.861 3.520 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCc2c(Br)cccc2C1 ZINC000513373270 1004932173 /nfs/dbraw/zinc/93/21/73/1004932173.db2.gz UXHVLOSNXLSLGW-UHFFFAOYSA-N -1 3 414.303 3.556 20 30 HHEDHM C[C@H]1CCCCN1S(=O)(=O)c1ccc(C([O-])=C(C#N)c2nc3ccccc3[nH]2)cc1 ZINC000513696200 1005085685 /nfs/dbraw/zinc/08/56/85/1005085685.db2.gz ULFYPTQTZJBLGS-YJBOKZPZSA-N -1 3 422.510 3.616 20 30 HHEDHM COCc1nnc(-c2cccc(C([O-])=C(C#N)c3ccc(C(F)(F)F)cn3)c2)o1 ZINC000539586132 1007904621 /nfs/dbraw/zinc/90/46/21/1007904621.db2.gz ZYTCIEQAFZVYCG-AWEZNQCLSA-N -1 3 402.332 3.787 20 30 HHEDHM COc1ccc([O-])c(S(=O)(=O)Nc2ccc(OCc3cccc(C#N)c3)cc2C)c1 ZINC000540496826 1008455823 /nfs/dbraw/zinc/45/58/23/1008455823.db2.gz OPUDDVVUESXYIF-UHFFFAOYSA-N -1 3 424.478 3.961 20 30 HHEDHM COc1ccc2ccccc2c1-c1cc(C[N-]S(=O)(=O)CC2(C#N)CCC2)on1 ZINC000520291009 1009414407 /nfs/dbraw/zinc/41/44/07/1009414407.db2.gz MNTDWRLKDKHTMZ-UHFFFAOYSA-N -1 3 411.483 3.617 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(-c2nc(C[C@H](C)c3ccccc3)no2)ccc1F ZINC000546465404 1009485930 /nfs/dbraw/zinc/48/59/30/1009485930.db2.gz AEQFROWQTCFOKT-AWEZNQCLSA-N -1 3 401.463 3.686 20 30 HHEDHM CCCOc1ccc(-c2noc(CCc3c(C)[n-]c(=O)c(C#N)c3C)n2)cc1OC 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3.567 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)c1ccc(Cl)c(Cl)c1 ZINC000008251471 961489554 /nfs/dbraw/zinc/48/95/54/961489554.db2.gz SFDIIYSVJWGKDE-UHFFFAOYSA-N -1 3 407.253 3.529 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc2nc(N3CCCC3)sc2c1 ZINC000010578708 961857398 /nfs/dbraw/zinc/85/73/98/961857398.db2.gz VNZQUOGFKQWBSZ-UHFFFAOYSA-N -1 3 421.526 3.645 20 30 HHEDHM CCOC(=O)c1sc2[n-]c([C@H](C)N(C)Cc3cccc(C#N)c3)nc(=O)c2c1C ZINC000026325380 964525207 /nfs/dbraw/zinc/52/52/07/964525207.db2.gz HATSUAMMDIIMRS-ZDUSSCGKSA-N -1 3 410.499 3.534 20 30 HHEDHM CC(C)c1ccc(C(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c([O-])c1 ZINC000052427260 964901933 /nfs/dbraw/zinc/90/19/33/964901933.db2.gz SGNAHRINVYJIIW-UHFFFAOYSA-N -1 3 406.442 3.598 20 30 HHEDHM N#Cc1ccc(N2CCC(C(=O)Nc3cc(Cl)ccc3[O-])CC2)c([N+](=O)[O-])c1 ZINC000052427604 964902871 /nfs/dbraw/zinc/90/28/71/964902871.db2.gz AFTWCGXYDLPUFT-UHFFFAOYSA-N -1 3 400.822 3.681 20 30 HHEDHM Cc1nc(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)sc1Cc1ccccc1F ZINC000059772926 966030590 /nfs/dbraw/zinc/03/05/90/966030590.db2.gz BLGGVYAYRBAMNA-UHFFFAOYSA-N -1 3 424.501 3.930 20 30 HHEDHM COc1cc(I)c(Cl)cc1C([O-])=C(C#N)c1ccccn1 ZINC000041481178 966572923 /nfs/dbraw/zinc/57/29/23/966572923.db2.gz CTSHNQFWLDYROE-SNVBAGLBSA-N -1 3 412.614 3.838 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCC1(c2cccc(F)c2)CCCCC1 ZINC000063082327 966749335 /nfs/dbraw/zinc/74/93/35/966749335.db2.gz RDJWHLBVFOEZIK-UHFFFAOYSA-N -1 3 409.505 3.953 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](c1ccccc1)c1ccc(F)cc1 ZINC000045220411 967382787 /nfs/dbraw/zinc/38/27/87/967382787.db2.gz HSXKAAPRLORORE-QHCPKHFHSA-N -1 3 403.457 3.841 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc(NC(=O)c2ccccc2)c1 ZINC000046002723 967631347 /nfs/dbraw/zinc/63/13/47/967631347.db2.gz CRMTXYMMPRMJQE-UHFFFAOYSA-N -1 3 414.465 3.687 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ncc(Cc2cccc(F)c2)s1 ZINC000046270978 967719489 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3 403.262 3.849 20 30 HHEDHM Cc1ccc([N-]S(=O)(=O)c2ccc(N(C)CC(C)(C)C#N)c([N+](=O)[O-])c2)c(C)c1 ZINC000432138186 978690790 /nfs/dbraw/zinc/69/07/90/978690790.db2.gz KNNVFIJJDBQLCY-UHFFFAOYSA-N -1 3 416.503 3.998 20 30 HHEDHM Cc1cc(N(C)C)cc(C)c1[N-]S(=O)(=O)c1ccc(C#N)c(Br)c1 ZINC000432954229 979022222 /nfs/dbraw/zinc/02/22/22/979022222.db2.gz MFXIQGBNZPYVCU-UHFFFAOYSA-N -1 3 408.321 3.804 20 30 HHEDHM CC1(C)CCCN(C(=O)C[C@H](NC(=O)c2ccc([O-])cc2)c2ccccc2)[C@@H]1C#N ZINC000436911674 981616904 /nfs/dbraw/zinc/61/69/04/981616904.db2.gz FQCQGXRGDDLJAG-LEWJYISDSA-N -1 3 405.498 3.794 20 30 HHEDHM CC1(C)CCCN(C(=O)C[C@@H](NC(=O)c2ccc([O-])cc2)c2ccccc2)[C@@H]1C#N ZINC000436911675 981617107 /nfs/dbraw/zinc/61/71/07/981617107.db2.gz FQCQGXRGDDLJAG-NHCUHLMSSA-N -1 3 405.498 3.794 20 30 HHEDHM Cc1ccc(C(=O)NCCC(=O)Nc2ccc(Oc3ccnc(C#N)c3)cc2)c([O-])c1 ZINC000436936336 981633845 /nfs/dbraw/zinc/63/38/45/981633845.db2.gz BHSDVLVNNAQGAK-UHFFFAOYSA-N -1 3 416.437 3.518 20 30 HHEDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CC#Cc2ccc(C(F)(F)F)cc2)c(Cl)c1 ZINC000437304563 981956445 /nfs/dbraw/zinc/95/64/45/981956445.db2.gz MIIJSRWTYGRQHK-UHFFFAOYSA-N -1 3 418.780 3.597 20 30 HHEDHM COC(=O)c1ccccc1N(C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C)C1CCC1 ZINC000460470145 982263636 /nfs/dbraw/zinc/26/36/36/982263636.db2.gz JVSYOFXLNDEWEE-UHFFFAOYSA-N -1 3 407.470 3.581 20 30 HHEDHM COC(=O)c1cc(C)nc2nc(SCc3ccc(C#N)cc3Cl)[n-]c(=O)c21 ZINC000438888050 983139010 /nfs/dbraw/zinc/13/90/10/983139010.db2.gz TVSCVAQVKXHEIW-UHFFFAOYSA-N -1 3 400.847 3.643 20 30 HHEDHM Cc1csc([C@@H]([N-]S(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)C2CC2)n1 ZINC000462388372 985369621 /nfs/dbraw/zinc/36/96/21/985369621.db2.gz ANGKRDTXKKHDQV-AWEZNQCLSA-N -1 3 401.435 3.772 20 30 HHEDHM COc1cc(C#N)ccc1S(=O)(=O)[N-]c1ccc(Cl)cc1Br ZINC000463802914 986794350 /nfs/dbraw/zinc/79/43/50/986794350.db2.gz ZHIUVMKCJOPRGC-UHFFFAOYSA-N -1 3 401.669 3.784 20 30 HHEDHM N#CCc1ccc(OCc2cccc(NC(=O)c3c[n-]c(=O)c([N+](=O)[O-])c3)c2)cc1 ZINC000445183878 987264473 /nfs/dbraw/zinc/26/44/73/987264473.db2.gz ONALIIWJFWFDGK-UHFFFAOYSA-N -1 3 404.382 3.593 20 30 HHEDHM C=CCn1c(COc2ccccc2F)nnc1S[C@H](C)c1nc(C)cc(=O)[n-]1 ZINC000469810376 987450706 /nfs/dbraw/zinc/45/07/06/987450706.db2.gz WQRRZAXGTUJZIN-CYBMUJFWSA-N -1 3 401.467 3.840 20 30 HHEDHM CC(C)NC(=O)NCc1ccc(C([O-])=C(C#N)c2cc(C(F)(F)F)ccn2)cc1 ZINC000464466052 988640588 /nfs/dbraw/zinc/64/05/88/988640588.db2.gz HUIFVRNMWLBKMP-INIZCTEOSA-N -1 3 404.392 3.798 20 30 HHEDHM C=CCn1c(SCc2ccc(OCc3cccc(C#N)c3)c(OC)c2)n[n-]c1=O ZINC000470821469 988889518 /nfs/dbraw/zinc/88/95/18/988889518.db2.gz HDMPZZNSWJKRNY-UHFFFAOYSA-N -1 3 408.483 3.921 20 30 HHEDHM O=C([N-]CC(F)F)C(=O)Nc1cc(C(F)(F)F)ccc1SCC(F)(F)F ZINC000467678618 992937341 /nfs/dbraw/zinc/93/73/41/992937341.db2.gz NRHUDHKNQRLMLL-UHFFFAOYSA-N -1 3 410.286 3.680 20 30 HHEDHM CC[C@@H]([N-]S(=O)(=O)Cc1ccc(C#N)cc1F)c1nc(C(F)(F)F)cs1 ZINC000481015935 993858834 /nfs/dbraw/zinc/85/88/34/993858834.db2.gz ARUAEBFCWVXXSA-GFCCVEGCSA-N -1 3 407.414 3.743 20 30 HHEDHM CCOc1cc(C([O-])=C(C#N)c2nc(C(C)C)cs2)ccc1OCC(=O)OC ZINC000474440801 995402277 /nfs/dbraw/zinc/40/22/77/995402277.db2.gz VEZOUJMBDDVIEX-AWEZNQCLSA-N -1 3 402.472 3.707 20 30 HHEDHM N#CC(=C([O-])c1cc(Br)c2c(c1)OCCO2)c1cnc2ccccc2n1 ZINC000483233904 996051615 /nfs/dbraw/zinc/05/16/15/996051615.db2.gz VCWHWXHOUMXABM-GFCCVEGCSA-N -1 3 410.227 3.654 20 30 HHEDHM N#CC(=C([O-])c1ccc2c(c1)[nH]c(=O)n2CC(F)(F)F)c1cnc2ccccc2n1 ZINC000483242014 996056128 /nfs/dbraw/zinc/05/61/28/996056128.db2.gz WWKXIXPSQFQQAT-LBPRGKRZSA-N -1 3 411.343 3.737 20 30 HHEDHM C[C@H](NC(=O)NCc1nc(C(F)(F)F)n[n-]1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000483266216 996070284 /nfs/dbraw/zinc/07/02/84/996070284.db2.gz VDNGUMVXMPBFQI-LBPRGKRZSA-N -1 3 414.391 3.923 20 30 HHEDHM C[C@@H](NC(=O)NCc1nc(C(F)(F)F)n[n-]1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000483266215 996070445 /nfs/dbraw/zinc/07/04/45/996070445.db2.gz VDNGUMVXMPBFQI-GFCCVEGCSA-N -1 3 414.391 3.923 20 30 HHEDHM COc1ccccc1[C@@H]([N-]S(=O)(=O)c1cc(C#N)ccc1Cl)c1ccccn1 ZINC000476506958 996995099 /nfs/dbraw/zinc/99/50/99/996995099.db2.gz HLOUVYPPECIMMH-HXUWFJFHSA-N -1 3 413.886 3.683 20 30 HHEDHM CCCCN(C)C(=O)c1ccccc1S(=O)(=O)[N-]c1ccc(C#N)cc1Cl ZINC000486504155 998797433 /nfs/dbraw/zinc/79/74/33/998797433.db2.gz YBTWBPVKYDLTCB-UHFFFAOYSA-N -1 3 405.907 3.885 20 30 HHEDHM C=C(C)[C@H](NC(=O)CCc1c(C)nc(-c2ccncc2)[n-]c1=O)c1ccc(F)c(F)c1 ZINC000478908404 999205011 /nfs/dbraw/zinc/20/50/11/999205011.db2.gz KLFLQMKWOKPIHB-NRFANRHFSA-N -1 3 424.451 3.785 20 30 HHEDHM C=CCn1c(S[C@@H](C)c2nc(C)cc(=O)[n-]2)nnc1[C@@H]1COc2ccccc2O1 ZINC000488035614 999355124 /nfs/dbraw/zinc/35/51/24/999355124.db2.gz XHVLZRBGACZHJT-BBRMVZONSA-N -1 3 411.487 3.634 20 30 HHEDHM C=C(CNC(=O)Cc1csc(NC(=O)c2cc(C)ccc2[O-])n1)c1ccccc1 ZINC000488889604 999637865 /nfs/dbraw/zinc/63/78/65/999637865.db2.gz KGYNGLWFRKAJPW-UHFFFAOYSA-N -1 3 407.495 3.782 20 30 HHEDHM COCC[C@@H]([N-]S(=O)(=O)c1ccc(C#N)cc1C(F)(F)F)c1ccc(C)o1 ZINC000479921397 999649694 /nfs/dbraw/zinc/64/96/94/999649694.db2.gz UAJAPOSBHLMBKI-CQSZACIVSA-N -1 3 402.394 3.535 20 30 HHEDHM N#CCCSc1ccc(C(F)(F)F)cc1[N-]C(=O)c1cn([C@H]2CCOC2)nn1 ZINC000480106553 999718999 /nfs/dbraw/zinc/71/89/99/999718999.db2.gz CWKINTYEXSAFKL-LBPRGKRZSA-N -1 3 411.409 3.516 20 30 HHEDHM O=S(=O)([N-]Cc1nc(C(F)(F)F)cs1)c1cccc(OC(F)(F)F)c1F ZINC000489491240 999777487 /nfs/dbraw/zinc/77/74/87/999777487.db2.gz DBOTZBPCFSHWGS-UHFFFAOYSA-N -1 3 424.319 3.678 20 30 HHEDHM CCCN(C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C)[C@H](C)C(=O)Nc1ccccc1C ZINC000489984179 999873052 /nfs/dbraw/zinc/87/30/52/999873052.db2.gz NVRQWSYHNLASEP-GOSISDBHSA-N -1 3 422.529 3.783 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc2cc(C(F)(F)F)ccc2[nH]1 ZINC000490328136 999937654 /nfs/dbraw/zinc/93/76/54/999937654.db2.gz FPEAXIZUZMIKLE-UHFFFAOYSA-N -1 3 403.364 3.742 20 30 HHEDHM Cc1[n-]c(S(=O)(=O)Cc2cc(C#N)ccc2Br)nc1-c1ccccc1 ZINC000492372463 1000123840 /nfs/dbraw/zinc/12/38/40/1000123840.db2.gz CJKICBIMIMTSFY-UHFFFAOYSA-N -1 3 416.300 3.993 20 30 HHEDHM Cc1nc(S(=O)(=O)Cc2cc(C#N)ccc2Br)[n-]c1-c1ccccc1 ZINC000492372463 1000123842 /nfs/dbraw/zinc/12/38/42/1000123842.db2.gz CJKICBIMIMTSFY-UHFFFAOYSA-N -1 3 416.300 3.993 20 30 HHEDHM Cc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1C(=O)N(C)CC(C)(C)C#N ZINC000497149416 1001275441 /nfs/dbraw/zinc/27/54/41/1001275441.db2.gz RBOBWFNRRQODRP-UHFFFAOYSA-N -1 3 403.479 3.557 20 30 HHEDHM Cc1ccc([O-])c(C(=O)Nc2nc(CC(=O)N(CCC#N)CC(C)(C)C)cs2)c1 ZINC000509913569 1004204428 /nfs/dbraw/zinc/20/44/28/1004204428.db2.gz ZSUUQXKKPQGQHT-UHFFFAOYSA-N -1 3 414.531 3.740 20 30 HHEDHM Cn1c2ccccc2nc1C(C#N)=C([O-])c1ccc(=O)n(Cc2ccccc2Cl)c1 ZINC000513672432 1005076747 /nfs/dbraw/zinc/07/67/47/1005076747.db2.gz RMUOLXUSXUUHNM-KRWDZBQOSA-N -1 3 416.868 3.927 20 30 HHEDHM N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ncccc2[O-])c1 ZINC000513803706 1005134915 /nfs/dbraw/zinc/13/49/15/1005134915.db2.gz LBHMVAKUTRCTKD-UHFFFAOYSA-N -1 3 404.451 3.642 20 30 HHEDHM CCc1cc(=O)[n-]c(-c2cccc(NC(=O)[C@@](C)(C#N)CC(=O)OC(C)(C)C)c2)n1 ZINC000504079212 1005547974 /nfs/dbraw/zinc/54/79/74/1005547974.db2.gz UZKAZBHKIPYRCA-JOCHJYFZSA-N -1 3 410.474 3.612 20 30 HHEDHM COc1ccccc1[C@@H]([N-]S(=O)(=O)c1cccc(Cl)c1C#N)c1ccccn1 ZINC000534071266 1006042578 /nfs/dbraw/zinc/04/25/78/1006042578.db2.gz YOHIVSNYYWHORJ-HXUWFJFHSA-N -1 3 413.886 3.683 20 30 HHEDHM COc1ccccc1[C@H]([N-]S(=O)(=O)c1cccc(Cl)c1C#N)c1ccccn1 ZINC000534071261 1006042673 /nfs/dbraw/zinc/04/26/73/1006042673.db2.gz YOHIVSNYYWHORJ-FQEVSTJZSA-N -1 3 413.886 3.683 20 30 HHEDHM COc1ccc(-c2csc(C(C#N)=C([O-])c3ccc(-n4ccnn4)cc3)n2)cc1 ZINC000534105354 1006079906 /nfs/dbraw/zinc/07/99/06/1006079906.db2.gz GFSKCUCEAHDYQB-GOSISDBHSA-N -1 3 401.451 3.889 20 30 HHEDHM C[C@@H]([N-]S(=O)(=O)Cc1cc(C#N)ccc1F)c1noc(-c2ccc(Cl)cc2)n1 ZINC000534744833 1006736778 /nfs/dbraw/zinc/73/67/78/1006736778.db2.gz CYIJVXKTRKUNTF-LLVKDONJSA-N -1 3 420.853 3.581 20 30 HHEDHM COC(=O)c1cccc2[n-]c(NC(=O)c3occc3COc3cccc(C#N)c3)nc21 ZINC000532608705 1007036953 /nfs/dbraw/zinc/03/69/53/1007036953.db2.gz VHJFJFZUBKBECX-UHFFFAOYSA-N -1 3 416.393 3.645 20 30 HHEDHM N#Cc1cc(NC(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3[O-])CC2)ccc1F ZINC000532820410 1007205611 /nfs/dbraw/zinc/20/56/11/1007205611.db2.gz RIAPNHHNHBNRJK-UHFFFAOYSA-N -1 3 416.840 3.939 20 30 HHEDHM N#Cc1ccccc1OCc1ccc(C(=O)[N-]c2n[nH]c(Cc3cccc(F)c3)n2)o1 ZINC000539748861 1008063537 /nfs/dbraw/zinc/06/35/37/1008063537.db2.gz XLKNECWHWFZDLY-UHFFFAOYSA-N -1 3 417.400 3.831 20 30 HHEDHM COC(=O)c1ccc(S(=O)(=O)[N-]Cc2ccc(-c3ccccc3C#N)cc2)s1 ZINC000540214905 1008339310 /nfs/dbraw/zinc/33/93/10/1008339310.db2.gz LHFNVPVIBQIMII-UHFFFAOYSA-N -1 3 412.492 3.552 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCc1nc(Cc2ccccc2OC(F)F)no1 ZINC000545616116 1008714194 /nfs/dbraw/zinc/71/41/94/1008714194.db2.gz FGOMLWZKVZOPJL-UHFFFAOYSA-N -1 3 400.385 3.636 20 30 HHEDHM N#Cc1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1 ZINC000519993564 1009144370 /nfs/dbraw/zinc/14/43/70/1009144370.db2.gz YGBGTDMEOXMHLX-UHFFFAOYSA-N -1 3 408.435 3.923 20 30 HHEDHM C=CCOCC(=O)Nc1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000520504395 1009598670 /nfs/dbraw/zinc/59/86/70/1009598670.db2.gz VFXKPOMSMHQKKV-UHFFFAOYSA-N -1 3 415.298 3.935 20 30 HHEDHM N#CC(=C([O-])c1ccccc1NC(=O)c1ccccc1Br)c1ccncn1 ZINC000546860239 1009823039 /nfs/dbraw/zinc/82/30/39/1009823039.db2.gz KMXOYOPVWCOHGS-OAHLLOKOSA-N -1 3 421.254 3.981 20 30 HHEDHM Cc1cc(C)c(S(=O)(=O)[N-]c2cc(C(=O)N[C@@H](C#N)C3CC3)ccc2C)c(C)c1 ZINC000520885296 1009942445 /nfs/dbraw/zinc/94/24/45/1009942445.db2.gz PUJFDYXFHMEVKO-FQEVSTJZSA-N -1 3 411.527 3.753 20 30 HHEDHM N#CCCN(C(=O)CCC(=O)Nc1ccc(Br)cc1[O-])c1ccccc1 ZINC000520912668 1009966622 /nfs/dbraw/zinc/96/66/22/1009966622.db2.gz LPMCJVAVZUEXBB-UHFFFAOYSA-N -1 3 416.275 3.820 20 30 HHEDHM N#CC(=C([O-])c1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1)c1ccncn1 ZINC000544815111 1010408138 /nfs/dbraw/zinc/40/81/38/1010408138.db2.gz XMDHXGBUDUICEG-YVXFQLMNSA-N -1 3 414.509 3.799 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCc1nc(Cc2ccc(Br)s2)no1 ZINC000544949636 1010513260 /nfs/dbraw/zinc/51/32/60/1010513260.db2.gz SFUJKFLYOKMLLJ-UHFFFAOYSA-N -1 3 419.304 3.859 20 30 HHEDHM C=C1CCN(C(=O)c2cc(S(=O)(=O)[N-]c3ccc(OCC)cc3)ccc2C)CC1 ZINC000521725167 1010576249 /nfs/dbraw/zinc/57/62/49/1010576249.db2.gz GVJCJAORMMHHDN-UHFFFAOYSA-N -1 3 414.527 3.987 20 30 HHEDHM C=CC[C@@H](C)NC(=O)c1cc(S(=O)(=O)[N-]c2ccc(OCC)cc2)ccc1C ZINC000522645289 1011134011 /nfs/dbraw/zinc/13/40/11/1011134011.db2.gz MMOZVUIUFWWVJU-MRXNPFEDSA-N -1 3 402.516 3.889 20 30 HHEDHM Cc1cccc2nc(C(C#N)=C([O-])c3cn(-c4ccccc4C(F)(F)F)nn3)[nH]c21 ZINC000522830514 1011266266 /nfs/dbraw/zinc/26/62/66/1011266266.db2.gz BGAGIOQTGJBXOB-LBPRGKRZSA-N -1 3 410.359 3.961 20 30 HHEDHM Cc1nn(-c2ccccn2)c2nc(C3CC3)cc(C([O-])=C(C#N)c3cc(C)nc(C)n3)c12 ZINC000537476551 1012984293 /nfs/dbraw/zinc/98/42/93/1012984293.db2.gz CIEYAABBCQJRKI-SFHVURJKSA-N -1 3 423.480 3.898 20 30 HHEDHM Cc1ncc(CO)c(C=Nc2cccc(C(=O)N3CCc4sccc4C3)c2C)c1[O-] ZINC000912782425 1072283888 /nfs/dbraw/zinc/28/38/88/1072283888.db2.gz RSACTCJSMZVONH-UHFFFAOYSA-N -1 3 421.522 3.907 20 30 HHEDHM COc1ccc(C=NNc2cncc(Br)c2)c(Br)c1[O-] ZINC000761012003 1075180019 /nfs/dbraw/zinc/18/00/19/1075180019.db2.gz LOXNKZLWUCTOJF-UHFFFAOYSA-N -1 3 401.058 3.767 20 30 HHEDHM O=C1CCCC(=O)N1Cc1ccc(N=Cc2cc(Br)ccc2[O-])cc1 ZINC000761015009 1075186077 /nfs/dbraw/zinc/18/60/77/1075186077.db2.gz JDEQXRUDAFALMI-UHFFFAOYSA-N -1 3 401.260 3.944 20 30 HHEDHM CCc1cc(=O)[n-]c(-c2ccc(NC3CCC(Oc4ccc(C#N)cn4)CC3)nc2)n1 ZINC000301917894 971115493 /nfs/dbraw/zinc/11/54/93/971115493.db2.gz HSTYXPIFIYQSRX-UHFFFAOYSA-N -1 3 416.485 3.875 20 30 HHEDHM CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)OC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000007674014 961278883 /nfs/dbraw/zinc/27/88/83/961278883.db2.gz NYGDVWSUBPJKTO-WMLDXEAASA-N -1 3 423.513 3.880 20 30 HHEDHM COc1ccc([C@H](NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c2ccccc2)cc1 ZINC000025388297 964260779 /nfs/dbraw/zinc/26/07/79/964260779.db2.gz BVKREIMCBUAGIP-XMMPIXPASA-N -1 3 415.493 3.710 20 30 HHEDHM C=CCNc1nnc(SCc2nc(=O)c3c(-c4ccco4)csc3[n-]2)s1 ZINC000026096743 964443004 /nfs/dbraw/zinc/44/30/04/964443004.db2.gz DHBVOFVXHXLGHC-UHFFFAOYSA-N -1 3 403.514 3.986 20 30 HHEDHM Cc1nc(C)c(CCC(=O)N(Cc2ccc(C#N)cc2)Cc2cccc(F)c2)c(=O)[n-]1 ZINC000058515552 965765930 /nfs/dbraw/zinc/76/59/30/965765930.db2.gz GXYLYYHCHKKGSN-UHFFFAOYSA-N -1 3 418.472 3.559 20 30 HHEDHM CCCOc1ccccc1Oc1ncccc1C[N-]S(=O)(=O)c1ccc(C#N)o1 ZINC000553776852 1013606640 /nfs/dbraw/zinc/60/66/40/1013606640.db2.gz ZERKTBZQPSUOSD-UHFFFAOYSA-N -1 3 413.455 3.606 20 30 HHEDHM N#CC(=C([O-])c1ccc(-n2cnnn2)cc1)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000041515035 966583504 /nfs/dbraw/zinc/58/35/04/966583504.db2.gz PJFWGMCKPMSJGC-INIZCTEOSA-N -1 3 406.858 3.929 20 30 HHEDHM COc1ccc(NC(=O)C(C)(C)C#N)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000042128139 966726081 /nfs/dbraw/zinc/72/60/81/966726081.db2.gz LHOCHRPYRPTSFF-UHFFFAOYSA-N -1 3 407.879 3.638 20 30 HHEDHM Cc1ccc(Oc2ccc(NC(=O)CCc3c(C)[n-]c(=O)c(C#N)c3C)cn2)cc1 ZINC000044800259 967292979 /nfs/dbraw/zinc/29/29/79/967292979.db2.gz RDHLJSGIKPTMNR-UHFFFAOYSA-N -1 3 402.454 3.930 20 30 HHEDHM CCN(c1ccccc1)S(=O)(=O)c1ccc(C([O-])=C(C#N)c2ccccn2)cc1 ZINC000046440123 967801671 /nfs/dbraw/zinc/80/16/71/967801671.db2.gz JOFBPOIPKKBREU-FQEVSTJZSA-N -1 3 405.479 3.787 20 30 HHEDHM CC(C)(CCC#N)CNC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000554072414 1013785529 /nfs/dbraw/zinc/78/55/29/1013785529.db2.gz UTMKECYMTGTCOM-UHFFFAOYSA-N -1 3 403.479 3.686 20 30 HHEDHM Cc1cccc(NC(=O)C(C#N)=C([O-])c2csc(-c3cccc([N+](=O)[O-])c3)n2)c1 ZINC000140309996 970072242 /nfs/dbraw/zinc/07/22/42/970072242.db2.gz OOUHDIBAGLDYSM-MRXNPFEDSA-N -1 3 406.423 3.988 20 30 HHEDHM Cc1ncc(S(=O)(=O)[N-]c2cc(C(F)(F)F)ccc2Br)cc1C#N ZINC000326732953 972748058 /nfs/dbraw/zinc/74/80/58/972748058.db2.gz GCQXJVPFYJQCKQ-UHFFFAOYSA-N -1 3 420.210 3.844 20 30 HHEDHM C=CCCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)Nc2ccc(OCC)cc2)cc1 ZINC000427782866 975285512 /nfs/dbraw/zinc/28/55/12/975285512.db2.gz LINIMQWXVOBKRG-UHFFFAOYSA-N -1 3 424.544 3.594 20 30 HHEDHM C=CCN1C(=O)N(c2ccc(-c3cc(=O)[n-]c(C)n3)cc2)C(=O)[C@@H]1Cc1ccccc1 ZINC000430935020 977899834 /nfs/dbraw/zinc/89/98/34/977899834.db2.gz RKAPKPBZJMBKFT-NRFANRHFSA-N -1 3 414.465 3.724 20 30 HHEDHM C=CCC[C@@H](NC(=O)CCc1c(C)nc(-c2ccncc2)[n-]c1=O)c1ccccc1 ZINC000435721315 981002253 /nfs/dbraw/zinc/00/22/53/981002253.db2.gz HTRJXUCFRRIPIP-OAQYLSRUSA-N -1 3 402.498 3.897 20 30 HHEDHM C[C@H]1CN(Cc2csc([N-]C(=O)c3cc(-c4cccc(C#N)c4)no3)n2)C[C@H](C)O1 ZINC000436441463 981372949 /nfs/dbraw/zinc/37/29/49/981372949.db2.gz YOOYVXXCFXTZSI-KBPBESRZSA-N -1 3 423.498 3.531 20 30 HHEDHM C[C@@H](C#N)CSc1ccccc1NC(=O)N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC000436628195 981482675 /nfs/dbraw/zinc/48/26/75/981482675.db2.gz XLCXRXKIMCDVKX-INIZCTEOSA-N -1 3 424.526 3.634 20 30 HHEDHM N#CC1CCC(CNC(=O)C[C@H](NC(=O)c2ccc([O-])cc2)c2ccccc2)CC1 ZINC000442985641 985319777 /nfs/dbraw/zinc/31/97/77/985319777.db2.gz XHEVUWUUNBQYHM-IRZJEQJZSA-N -1 3 405.498 3.700 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(C)CCc1cccc(Br)c1 ZINC000462843885 985767649 /nfs/dbraw/zinc/76/76/49/985767649.db2.gz JYQIWNHTMPMVII-UHFFFAOYSA-N -1 3 416.319 3.672 20 30 HHEDHM N#CCN(C(=O)c1c[n-]c2c(Cl)cc(Br)cc2c1=O)C1CCCC1 ZINC000469721868 987373797 /nfs/dbraw/zinc/37/37/97/987373797.db2.gz SSHQLQHYIIIMPJ-UHFFFAOYSA-N -1 3 408.683 3.852 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCn2c(cc3ccc(Cl)cc32)C1 ZINC000470401429 988361574 /nfs/dbraw/zinc/36/15/74/988361574.db2.gz RTZJDBQDGZKWKV-UHFFFAOYSA-N -1 3 408.889 3.859 20 30 HHEDHM CC(C)(C)[C@@](C)(C#N)[N-]S(=O)(=O)c1cc(Br)ccc1Br ZINC000464420755 988591752 /nfs/dbraw/zinc/59/17/52/988591752.db2.gz ZFTHCAYVLARMSI-CYBMUJFWSA-N -1 3 424.158 3.818 20 30 HHEDHM COc1cc(C#N)ccc1S(=O)(=O)[N-]c1cc(Cl)ccc1Br ZINC000464421344 988592957 /nfs/dbraw/zinc/59/29/57/988592957.db2.gz QKLULFAHVOPQSZ-UHFFFAOYSA-N -1 3 401.669 3.784 20 30 HHEDHM CCOCCOCc1cccc(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c1C ZINC000465340263 989691228 /nfs/dbraw/zinc/69/12/28/989691228.db2.gz WDYCBHBPWDKWHE-UHFFFAOYSA-N -1 3 411.502 3.709 20 30 HHEDHM O=S(=O)([N-]Cc1ccc(F)cc1C(F)(F)F)c1ccc(C(F)(F)F)cn1 ZINC000480922603 993775290 /nfs/dbraw/zinc/77/52/90/993775290.db2.gz BQFVRRFNEPKUBR-UHFFFAOYSA-N -1 3 402.291 3.737 20 30 HHEDHM C=C(C)[C@@H](NCc1nc(=O)c2c(C)c(C(=O)OC)sc2[n-]1)c1ccc(F)c(F)c1 ZINC000481618556 994479373 /nfs/dbraw/zinc/47/93/73/994479373.db2.gz FSWAREPBRGEEGE-MRXNPFEDSA-N -1 3 419.453 3.765 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1sccc1C(=O)OC(C)(C)C ZINC000474772150 995700926 /nfs/dbraw/zinc/70/09/26/995700926.db2.gz BQBNOYPVKCUMOF-UHFFFAOYSA-N -1 3 401.488 3.864 20 30 HHEDHM CCN(CC)S(=O)(=O)c1ccc(C([O-])=C(C#N)c2nccc3ccccc32)cc1 ZINC000483200615 996034274 /nfs/dbraw/zinc/03/42/74/996034274.db2.gz NRSRYWVEFQESQQ-HXUWFJFHSA-N -1 3 407.495 3.755 20 30 HHEDHM Cc1c(C([O-])=C(C#N)c2nccc3ccccc32)cnn1CCO[C@H]1CCCCO1 ZINC000483241508 996056096 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3 417.454 3.608 20 30 HHEDHM CCOc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)NCCCCC#N)c2)cc1 ZINC000505518301 1000859560 /nfs/dbraw/zinc/85/95/60/1000859560.db2.gz BLYPWUXPUIXADW-UHFFFAOYSA-N -1 3 415.515 3.618 20 30 HHEDHM CCN(Cc1nc(=O)c2c(C)c(C(=O)OC)sc2[n-]1)[C@H](C)c1ccc(C#N)cc1 ZINC000497594250 1001451215 /nfs/dbraw/zinc/45/12/15/1001451215.db2.gz TYBNZHWWFSETOO-CYBMUJFWSA-N -1 3 410.499 3.534 20 30 HHEDHM Cc1cccc([C@H](NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c2ccccn2)c1 ZINC000498618961 1002020745 /nfs/dbraw/zinc/02/07/45/1002020745.db2.gz ULXDZVIOZFRAKK-QHCPKHFHSA-N -1 3 400.482 3.818 20 30 HHEDHM C=C(C)CN(Cc1ccc(CO)o1)C(=O)NCc1ccc([O-])c(Br)c1 ZINC000500146744 1003504181 /nfs/dbraw/zinc/50/41/81/1003504181.db2.gz UZDYHNOAOFXSAU-UHFFFAOYSA-N -1 3 409.280 3.528 20 30 HHEDHM Cc1nc(C[N-]S(=O)(=O)Cc2cc(C#N)ccc2F)oc1-c1ccc(Cl)cc1 ZINC000501021019 1004123923 /nfs/dbraw/zinc/12/39/23/1004123923.db2.gz FECIZAVRLURIMV-UHFFFAOYSA-N -1 3 419.865 3.934 20 30 HHEDHM C=CCN(CC(F)(F)F)C(=O)Cc1csc(NC(=O)c2cc(C)ccc2[O-])n1 ZINC000509996115 1004254084 /nfs/dbraw/zinc/25/40/84/1004254084.db2.gz IEIQEVGUKPHUPW-UHFFFAOYSA-N -1 3 413.421 3.529 20 30 HHEDHM O=C([N-]Cc1cc(F)c(C(F)(F)F)cc1F)C(=O)Nc1cc(F)c(F)cc1F ZINC000510316497 1004474775 /nfs/dbraw/zinc/47/47/75/1004474775.db2.gz SRPBELHVHVXFNZ-UHFFFAOYSA-N -1 3 412.236 3.656 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCCCC[C@H]1c1noc(C(C)C)n1 ZINC000501797908 1004741384 /nfs/dbraw/zinc/74/13/84/1004741384.db2.gz PANASJLXCPUUBV-SFHVURJKSA-N -1 3 411.506 3.859 20 30 HHEDHM C=C(C)CN(Cc1ccc(CO)o1)C(=O)Nc1ccc(-c2cc(=O)[n-]c(C)n2)cc1 ZINC000513503047 1004993931 /nfs/dbraw/zinc/99/39/31/1004993931.db2.gz KJEWNQXHISUODZ-UHFFFAOYSA-N -1 3 408.458 3.853 20 30 HHEDHM COc1cc(C([O-])=C(C#N)c2nc3ccccc3s2)ccc1OCC(=O)NC(C)C ZINC000513686778 1005082474 /nfs/dbraw/zinc/08/24/74/1005082474.db2.gz FYKGFAGDQPAOPP-HNNXBMFYSA-N -1 3 423.494 3.698 20 30 HHEDHM N#CC(=C([O-])c1ccc(N2CCCS2(=O)=O)cc1)c1nc(-c2ccccc2)cs1 ZINC000515542304 1006525597 /nfs/dbraw/zinc/52/55/97/1006525597.db2.gz JONPQZFIFPIWNE-GOSISDBHSA-N -1 3 423.519 3.840 20 30 HHEDHM C[C@H]1Cc2cc(S(=O)(=O)[N-]c3ccc(OCC(F)(F)F)c(C#N)c3)ccc2O1 ZINC000518491976 1008327088 /nfs/dbraw/zinc/32/70/88/1008327088.db2.gz PBZVTCWYHYXENO-NSHDSACASA-N -1 3 412.389 3.624 20 30 HHEDHM COc1ccc(-c2csc(C(C#N)=C([O-])c3ccc4c(c3)NC(=O)CO4)n2)cc1 ZINC000518516594 1008334857 /nfs/dbraw/zinc/33/48/57/1008334857.db2.gz MKDQWFFZANPCQJ-OAHLLOKOSA-N -1 3 405.435 3.640 20 30 HHEDHM O=C(N[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F)c1cn[n-]n1 ZINC000543392419 1008982606 /nfs/dbraw/zinc/98/26/06/1008982606.db2.gz PAJSXDQFDPOJJH-VIFPVBQESA-N -1 3 406.208 3.876 20 30 HHEDHM Cc1cc(COc2ccc(C([O-])=C(C#N)c3ccncn3)cc2Br)no1 ZINC000546153128 1009184134 /nfs/dbraw/zinc/18/41/34/1009184134.db2.gz MEYCTEPQYVYWBI-AWEZNQCLSA-N -1 3 413.231 3.605 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCc1nc(Cc2nc3ccccc3n2C(F)F)no1 ZINC000546329577 1009344374 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HHEDHM N#CC(C(=O)Nc1ccc(Cl)cc1Cl)=C([O-])c1cccc(OCC(F)F)n1 ZINC000760970122 1074758103 /nfs/dbraw/zinc/75/81/03/1074758103.db2.gz SPHRNBZKIVKCGC-JTQLQIEISA-N -1 3 414.195 3.993 20 30 HHEDHM C=CCN1C(=O)CC[C@]12CCCN(C(F)(F)c1cc(Cl)nc(=S)[n-]1)[C@H]2CC ZINC001164703208 719822941 /nfs/dbraw/zinc/82/29/41/719822941.db2.gz URVBTXYRZGZHKT-GUYCJALGSA-N -1 3 416.925 3.890 20 30 HHEDHM C=CCOC[C@H]1CCC[C@@]12CN(C(F)(F)c1cc(Cl)nc(=S)[n-]1)CCO2 ZINC001164976910 722168554 /nfs/dbraw/zinc/16/85/54/722168554.db2.gz KTLFYFBAESZTLL-MLGOLLRUSA-N -1 3 405.898 3.542 20 30 HHEDHM N#Cc1cc(N2CCC(C(=O)Nc3cc(Cl)ccc3[O-])CC2)ccc1[N+](=O)[O-] ZINC000302164827 971192255 /nfs/dbraw/zinc/19/22/55/971192255.db2.gz IVZVIWISABGTRK-UHFFFAOYSA-N -1 3 400.822 3.681 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc(-c2ccc3c(c2)CCO3)n1 ZINC000303377588 971670254 /nfs/dbraw/zinc/67/02/54/971670254.db2.gz LSDJTRSDPYRLJL-UHFFFAOYSA-N -1 3 414.465 3.844 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc(C[S@@](=O)C(C)(C)C)c1 ZINC000303617889 971902524 /nfs/dbraw/zinc/90/25/24/971902524.db2.gz CRTJQEUMMNHAMW-GDLZYMKVSA-N -1 3 413.543 3.894 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N(Cc2ccc(C)c(C)c2)C2CC2)ccc1F ZINC000303828059 972363573 /nfs/dbraw/zinc/36/35/73/972363573.db2.gz LBFVEQFSNPYNCX-UHFFFAOYSA-N -1 3 416.518 3.712 20 30 HHEDHM Cc1cc(C#N)ccc1S(=O)(=O)[N-]c1ccc(OCc2cn3ccccc3n2)cc1 ZINC000303913741 972487624 /nfs/dbraw/zinc/48/76/24/972487624.db2.gz UTNQYDJMHYBALP-UHFFFAOYSA-N -1 3 418.478 3.894 20 30 HHEDHM CC(C)N(C)S(=O)(=O)c1cccc(C([O-])=C(C#N)c2ccc3ccccc3n2)c1 ZINC000048853915 964079019 /nfs/dbraw/zinc/07/90/19/964079019.db2.gz HEQKYWZGBHOQAF-LJQANCHMSA-N -1 3 407.495 3.754 20 30 HHEDHM Cc1nn(C)c2nc(-c3cccs3)cc(C([O-])=C(C#N)c3cc(C)nc(C)n3)c12 ZINC000049405623 964168457 /nfs/dbraw/zinc/16/84/57/964168457.db2.gz DWEWOLLORCFGLH-HNNXBMFYSA-N -1 3 402.483 3.902 20 30 HHEDHM C=C(C)CN(CC)C(=O)c1cc(S(=O)(=O)[N-]c2ccc(OC)cc2)ccc1C ZINC000057158142 965316745 /nfs/dbraw/zinc/31/67/45/965316745.db2.gz GPEJBHAEWIHXPR-UHFFFAOYSA-N -1 3 402.516 3.843 20 30 HHEDHM COc1cc(I)c(Cl)cc1C([O-])=C(C#N)c1ccccn1 ZINC000041481175 966572941 /nfs/dbraw/zinc/57/29/41/966572941.db2.gz CTSHNQFWLDYROE-JTQLQIEISA-N -1 3 412.614 3.838 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccccc1Oc1ccccc1 ZINC000062886959 966735063 /nfs/dbraw/zinc/73/50/63/966735063.db2.gz YCBAXKHJZXGRRD-UHFFFAOYSA-N -1 3 401.466 3.905 20 30 HHEDHM C[C@H]1Oc2cc(F)ccc2[C@H]1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1C#N ZINC000553907068 1013691556 /nfs/dbraw/zinc/69/15/56/1013691556.db2.gz ZVGJZIGWBQOSLM-ABKXIKBNSA-N -1 3 400.353 3.517 20 30 HHEDHM O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)Nc1nnc(C(F)(F)F)[n-]1 ZINC000045571875 967500245 /nfs/dbraw/zinc/50/02/45/967500245.db2.gz VBPYEHRTHKSOJK-CQSZACIVSA-N -1 3 403.364 3.973 20 30 HHEDHM O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)Nc1nc(C(F)(F)F)n[n-]1 ZINC000045571875 967500248 /nfs/dbraw/zinc/50/02/48/967500248.db2.gz VBPYEHRTHKSOJK-CQSZACIVSA-N -1 3 403.364 3.973 20 30 HHEDHM CCN(CC)S(=O)(=O)c1cccc(C([O-])=C(C#N)c2ccc3ccccc3n2)c1 ZINC000047376111 968163468 /nfs/dbraw/zinc/16/34/68/968163468.db2.gz FKONHUBNCWIAQE-IBGZPJMESA-N -1 3 407.495 3.755 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N(C)[C@@H](C)c2cccc(Cl)c2)ccc1F ZINC000105892802 969271349 /nfs/dbraw/zinc/27/13/49/969271349.db2.gz LTQNJKXXPKPWEO-ZDUSSCGKSA-N -1 3 410.898 3.777 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N(CC)[C@@H](C)c2cccc(OC)c2)ccc1F ZINC000105905080 969272941 /nfs/dbraw/zinc/27/29/41/969272941.db2.gz IBLILXXEBOUMMM-HNNXBMFYSA-N -1 3 420.506 3.522 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)NCC2(c3ccccc3)CCCC2)ccc1F ZINC000105925710 969274192 /nfs/dbraw/zinc/27/41/92/969274192.db2.gz BAPZZLXXGYVGFL-UHFFFAOYSA-N -1 3 416.518 3.532 20 30 HHEDHM Cc1cccc(-c2nc(C(C)C)no2)c1NC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000110635164 969698561 /nfs/dbraw/zinc/69/85/61/969698561.db2.gz YWBHXEZHWYXZCI-UHFFFAOYSA-N -1 3 419.485 3.917 20 30 HHEDHM C=CCOc1c(Br)cc(CN[C@@H](C(=O)[O-])c2ccc(O)cc2)cc1OC ZINC000426790113 974661882 /nfs/dbraw/zinc/66/18/82/974661882.db2.gz ANPWFQDJZWYZFM-QGZVFWFLSA-N -1 3 422.275 3.644 20 30 HHEDHM COc1ccccc1[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c(C#N)c1)c1ccco1 ZINC000427785285 975286690 /nfs/dbraw/zinc/28/66/90/975286690.db2.gz ASFXECHUYRHNRC-LJQANCHMSA-N -1 3 402.859 3.881 20 30 HHEDHM COc1cc(F)c([N-]S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)cc1OC ZINC000435161327 980689341 /nfs/dbraw/zinc/68/93/41/980689341.db2.gz BLCZFPFALGRMMS-UHFFFAOYSA-N -1 3 404.341 3.534 20 30 HHEDHM C[C@H](C#N)CSc1ccccc1NC(=O)N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC000436628198 981482653 /nfs/dbraw/zinc/48/26/53/981482653.db2.gz XLCXRXKIMCDVKX-MRXNPFEDSA-N -1 3 424.526 3.634 20 30 HHEDHM Cc1cc(C#N)ccc1Oc1ccc(C(=O)NCCNC(=O)c2ccc([O-])cc2)cc1 ZINC000436679476 981508281 /nfs/dbraw/zinc/50/82/81/981508281.db2.gz LDKRNAMGYJHHAP-UHFFFAOYSA-N -1 3 415.449 3.524 20 30 HHEDHM Cc1c2cc(C#N)ccc2sc1C(=O)NC1CCN(C(=O)c2ccccc2[O-])CC1 ZINC000436807590 981570907 /nfs/dbraw/zinc/57/09/07/981570907.db2.gz JAWXFOWZGHZTPY-UHFFFAOYSA-N -1 3 419.506 3.822 20 30 HHEDHM Cc1ccc(C)c([C@H]2CN(C(=O)CCc3c(C)[n-]c(=O)c(C#N)c3C)[C@@H](C)CO2)c1 ZINC000460575963 982359781 /nfs/dbraw/zinc/35/97/81/982359781.db2.gz HOXSAVAYCATTNO-KSFYIVLOSA-N -1 3 407.514 3.814 20 30 HHEDHM Cc1ccc(Br)cc1CNC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000438915751 983151534 /nfs/dbraw/zinc/15/15/34/983151534.db2.gz AOJUUTXQONFYCB-UHFFFAOYSA-N -1 3 402.292 3.596 20 30 HHEDHM C=CCN(CC(F)(F)F)C(=O)C[C@@H](NC(=O)c1ccc([O-])cc1)c1ccccc1 ZINC000439052293 983228677 /nfs/dbraw/zinc/22/86/77/983228677.db2.gz DSOWHUGJYZCLBA-GOSISDBHSA-N -1 3 406.404 3.830 20 30 HHEDHM Cc1ccnc(Oc2ccc(NC(=O)CCc3c(C)[n-]c(=O)c(C#N)c3C)cc2)n1 ZINC000440824786 983923645 /nfs/dbraw/zinc/92/36/45/983923645.db2.gz PXOOOTXPWNEZHF-UHFFFAOYSA-N -1 3 403.442 3.738 20 30 HHEDHM Cc1cc(=O)c(C([O-])=C(C#N)c2nc3ccccc3[nH]2)nn1-c1cccc(Cl)c1 ZINC000442611361 985090546 /nfs/dbraw/zinc/09/05/46/985090546.db2.gz RYRKGLAOICITFR-HNNXBMFYSA-N -1 3 403.829 3.561 20 30 HHEDHM Cc1cc(=O)c(C([O-])=C(C#N)c2nc3ccccc3n2C)nn1-c1cccc(Cl)c1 ZINC000442620525 985096764 /nfs/dbraw/zinc/09/67/64/985096764.db2.gz SIKZOPUALDXSMF-MRXNPFEDSA-N -1 3 417.856 3.571 20 30 HHEDHM COc1ccc(-c2ccc(C[N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3C#N)cc2)cc1 ZINC000442831378 985234523 /nfs/dbraw/zinc/23/45/23/985234523.db2.gz WEHXDMUNKIOIDR-UHFFFAOYSA-N -1 3 423.450 3.621 20 30 HHEDHM C=CCC[C@@H](NS(=O)(=O)c1ccc(Cl)c(-c2nnn[n-]2)c1)c1ccccc1 ZINC000443024030 985342238 /nfs/dbraw/zinc/34/22/38/985342238.db2.gz ZGLIHBPZBKZNGR-QGZVFWFLSA-N -1 3 403.895 3.506 20 30 HHEDHM C=CCC[C@@H](NS(=O)(=O)c1ccc(Cl)c(-c2nn[n-]n2)c1)c1ccccc1 ZINC000443024030 985342242 /nfs/dbraw/zinc/34/22/42/985342242.db2.gz ZGLIHBPZBKZNGR-QGZVFWFLSA-N -1 3 403.895 3.506 20 30 HHEDHM C[C@H]([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)c1ccc(-c2cccnc2)cc1 ZINC000443353381 985516893 /nfs/dbraw/zinc/51/68/93/985516893.db2.gz GKHGGFPECGMAKN-AWEZNQCLSA-N -1 3 408.439 3.568 20 30 HHEDHM C=C[C@@](C)(CC)C(=O)NCc1cccc([N-]S(=O)(=O)c2ccc(OC)cc2)c1 ZINC000467998000 985645961 /nfs/dbraw/zinc/64/59/61/985645961.db2.gz IRXTWXXVOKVVLZ-NRFANRHFSA-N -1 3 402.516 3.715 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCCCC[C@@H]1CC(=O)c1ccco1 ZINC000469166725 986891869 /nfs/dbraw/zinc/89/18/69/986891869.db2.gz ZEBQPWWJMJTUPK-QGZVFWFLSA-N -1 3 409.486 3.846 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccnc(Oc2ccccc2F)c1 ZINC000470523993 988523719 /nfs/dbraw/zinc/52/37/19/988523719.db2.gz YYHBQTAQCAMORK-UHFFFAOYSA-N -1 3 420.444 3.851 20 30 HHEDHM Cc1cccc2c1[n-]cc(C(=O)Nc1ccc3c(c1)CCC(=O)N3CCCC#N)c2=O ZINC000471451848 989638034 /nfs/dbraw/zinc/63/80/34/989638034.db2.gz LUTXJGCGDDVZHN-UHFFFAOYSA-N -1 3 414.465 3.672 20 30 HHEDHM Cc1ccc(-c2noc([C@H](C)NC(=O)CCc3c(C)[n-]c(=O)c(C#N)c3C)n2)cc1F ZINC000472549830 993528408 /nfs/dbraw/zinc/52/84/08/993528408.db2.gz UDIZNNAPMZIORV-AWEZNQCLSA-N -1 3 423.448 3.583 20 30 HHEDHM Cc1c(C([O-])=C(C#N)c2nccc3ccccc32)sc2nc3n(c(=O)c12)CCC3 ZINC000483235019 996052216 /nfs/dbraw/zinc/05/22/16/996052216.db2.gz KTJYGWOSTREDTN-OAHLLOKOSA-N -1 3 400.463 3.751 20 30 HHEDHM N#Cc1cccc(OCCCSc2nc3c(cnn3-c3ccccc3)c(=O)[n-]2)c1 ZINC000477546466 998264275 /nfs/dbraw/zinc/26/42/75/998264275.db2.gz RRQXUDZGJLNIFH-UHFFFAOYSA-N -1 3 403.467 3.954 20 30 HHEDHM N#Cc1ccc(S(=O)(=O)[N-][C@H](c2ccccc2OC(F)F)C(F)(F)F)cc1 ZINC000486655458 998878575 /nfs/dbraw/zinc/87/85/75/998878575.db2.gz IAYBCNQONTWRAK-CQSZACIVSA-N -1 3 406.332 3.742 20 30 HHEDHM CO[C@@H](c1ccccc1Cl)[C@@H](C)NC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000479791002 999595104 /nfs/dbraw/zinc/59/51/04/999595104.db2.gz USMMUHYDSUVGLD-JLTOFOAXSA-N -1 3 401.894 3.754 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(O[C@H]2CCCC[C@@H]2O)cc1 ZINC000505219873 1000626287 /nfs/dbraw/zinc/62/62/87/1000626287.db2.gz UIQCAWOIINELLS-SFTDATJTSA-N -1 3 409.486 3.529 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](c1c(F)cccc1F)C(F)(F)F ZINC000505440917 1000775604 /nfs/dbraw/zinc/77/56/04/1000775604.db2.gz VXEYUNULMMZOCJ-QGZVFWFLSA-N -1 3 413.346 3.906 20 30 HHEDHM C[C@@H]([N-]C(=O)[C@](N)(c1cccc(F)c1)C(F)(F)F)c1nc(C(F)(F)F)cs1 ZINC000509267922 1003666605 /nfs/dbraw/zinc/66/66/05/1003666605.db2.gz MQXVJHQCWKUKFE-FUXBKTLASA-N -1 3 415.334 3.895 20 30 HHEDHM COc1cc(C#N)ccc1S(=O)(=O)[N-]c1ccc(Br)cc1Cl ZINC000500474162 1003736597 /nfs/dbraw/zinc/73/65/97/1003736597.db2.gz YYPBWANFURJSBX-UHFFFAOYSA-N -1 3 401.669 3.784 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCCCC[C@@H]1c1noc(C(C)C)n1 ZINC000501797905 1004741444 /nfs/dbraw/zinc/74/14/44/1004741444.db2.gz PANASJLXCPUUBV-GOSISDBHSA-N -1 3 411.506 3.859 20 30 HHEDHM CC(C)(CCC#N)CNC(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2[O-])CC1 ZINC000513125035 1004820189 /nfs/dbraw/zinc/82/01/89/1004820189.db2.gz ZKCKIYADEMDORV-UHFFFAOYSA-N -1 3 406.914 3.736 20 30 HHEDHM CCOc1ccccc1C1=CCN(C(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)CC1 ZINC000513499598 1004991869 /nfs/dbraw/zinc/99/18/69/1004991869.db2.gz HLCCKJKJPLXLQG-UHFFFAOYSA-N 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412.515 3.541 20 30 HHEDHM N#Cc1ccccc1Sc1ccc(C(=O)NCCNC(=O)c2ccc([O-])cc2)cc1 ZINC000436678219 981507597 /nfs/dbraw/zinc/50/75/97/981507597.db2.gz GNIWVYVUXMWRPD-UHFFFAOYSA-N -1 3 417.490 3.575 20 30 HHEDHM N#Cc1ccc(OCC[N-]S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)cc1 ZINC000462395043 985374184 /nfs/dbraw/zinc/37/41/84/985374184.db2.gz GAVMQKUKVUBBSQ-UHFFFAOYSA-N -1 3 404.797 3.588 20 30 HHEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cc(F)cc(Br)c1F ZINC000468204133 985893778 /nfs/dbraw/zinc/89/37/78/985893778.db2.gz GFLYUOWDIDOMEZ-UHFFFAOYSA-N -1 3 410.218 3.888 20 30 HHEDHM Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1cccc(CN2CCSCC2)c1C ZINC000444034178 986230766 /nfs/dbraw/zinc/23/07/66/986230766.db2.gz ONGUFNDFEWJJGX-UHFFFAOYSA-N -1 3 401.557 3.525 20 30 HHEDHM Cc1c(CN2CCSCC2)cccc1[N-]S(=O)(=O)c1ccc(Cl)c(C#N)c1 ZINC000444038742 986235974 /nfs/dbraw/zinc/23/59/74/986235974.db2.gz QHVCCSNHVDFGSH-UHFFFAOYSA-N -1 3 421.975 3.870 20 30 HHEDHM O=S(=O)([N-]C[C@]1(O)CCC[C@@H](C(F)(F)F)C1)c1ccc(F)cc1C(F)(F)F ZINC000444218448 986401095 /nfs/dbraw/zinc/40/10/95/986401095.db2.gz GCIMTDOOJWFZDO-RNCFNFMXSA-N -1 3 423.350 3.606 20 30 HHEDHM COc1cc(C#N)ccc1S(=O)(=O)[N-]c1cc(Br)ccc1Cl ZINC000463531069 986507736 /nfs/dbraw/zinc/50/77/36/986507736.db2.gz GAHUOTJHVRWUJH-UHFFFAOYSA-N -1 3 401.669 3.784 20 30 HHEDHM N#Cc1ccc(N2CCN(Cc3nc4c5ccccc5oc4c(=O)[n-]3)CC2)c(Cl)c1 ZINC000444771112 986929961 /nfs/dbraw/zinc/92/99/61/986929961.db2.gz GWNHEMJRIADKRW-UHFFFAOYSA-N -1 3 419.872 3.929 20 30 HHEDHM C=CC[N-]S(=O)(=O)c1cc(-c2nc(-c3ccc(Cl)cc3OC)no2)ccc1F ZINC000445672766 987741212 /nfs/dbraw/zinc/74/12/12/987741212.db2.gz MXJTZFHUVWHUGD-UHFFFAOYSA-N -1 3 423.853 3.669 20 30 HHEDHM C[C@@H]1CN(c2ccc(C([O-])=C(C#N)c3cc(C(F)(F)F)ccn3)cn2)C[C@@H](C)O1 ZINC000464469509 988643140 /nfs/dbraw/zinc/64/31/40/988643140.db2.gz SJTPHTXLEITLCK-IOASZLSFSA-N -1 3 404.392 3.599 20 30 HHEDHM N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2cc([O-])c3ccccc3c2)CC1 ZINC000471713908 989911897 /nfs/dbraw/zinc/91/18/97/989911897.db2.gz HRJXRNVQMWHXKY-UHFFFAOYSA-N 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