smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1ccc(OCc2noc(C3CC3)n2)cc1 ZINC000303809512 972044187 /nfs/dbraw/zinc/04/41/87/972044187.db2.gz UYTJWRHYGOBGRM-UHFFFAOYSA-N -1 1 410.455 3.507 20 30 HHEDMM C#CCOc1ccc(C(=O)Nc2cccc([N-]S(=O)(=O)c3ccccc3)c2)cc1 ZINC000303943109 972523940 /nfs/dbraw/zinc/52/39/40/972523940.db2.gz RRRCFFOHSMXNJW-UHFFFAOYSA-N -1 1 406.463 3.752 20 30 HHEDMM O=S(=O)([N-]Cc1ccc(F)cc1C(F)(F)F)c1cccnc1C(F)(F)F ZINC000553449925 1013363329 /nfs/dbraw/zinc/36/33/29/1013363329.db2.gz FMAUPMRDBWBJGB-UHFFFAOYSA-N -1 1 402.291 3.737 20 30 HHEDMM C=C(C)CN(CC)C(=O)c1cccc([N-]S(=O)(=O)c2ccc(OCC)cc2)c1 ZINC000021007263 963412960 /nfs/dbraw/zinc/41/29/60/963412960.db2.gz QRJJBCZDOVKALQ-UHFFFAOYSA-N -1 1 402.516 3.924 20 30 HHEDMM CN(Cc1cccc(C#N)c1)C(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000025100570 964174981 /nfs/dbraw/zinc/17/49/81/964174981.db2.gz DCILHJSBCMCNFH-UHFFFAOYSA-N -1 1 423.469 3.770 20 30 HHEDMM C[C@@H](NC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1)c1ccc(C#N)cc1 ZINC000026134164 964462531 /nfs/dbraw/zinc/46/25/31/964462531.db2.gz BIWSUWUMQOAUQH-OAHLLOKOSA-N -1 1 423.469 3.989 20 30 HHEDMM C=CCN(CC=C)C(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)cc2C)cc1 ZINC000057123538 965295759 /nfs/dbraw/zinc/29/57/59/965295759.db2.gz KIBMFXWWZYODQQ-UHFFFAOYSA-N -1 1 400.500 3.619 20 30 HHEDMM O=C(Nc1n[n-]c(C(F)(F)F)n1)[C@@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1 ZINC000055192955 965780707 /nfs/dbraw/zinc/78/07/07/965780707.db2.gz WUPNFVMZVMSPLM-ZCFIWIBFSA-N -1 1 408.167 3.771 20 30 HHEDMM N#Cc1ccc(CNC(=O)c2ccc(NC(=O)c3cc(F)cc(F)c3)cc2[O-])cc1 ZINC000055218262 965787529 /nfs/dbraw/zinc/78/75/29/965787529.db2.gz HRTFHIUTZPEAEI-UHFFFAOYSA-N -1 1 407.376 3.724 20 30 HHEDMM CC(=O)c1ccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3cccc(C#N)c3)c2)cc1 ZINC000055652374 965999284 /nfs/dbraw/zinc/99/92/84/965999284.db2.gz CSRKYJZESUGEHQ-UHFFFAOYSA-N -1 1 419.462 3.814 20 30 HHEDMM CC(=O)c1cccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3cccc(C#N)c3)c2)c1 ZINC000055652376 965999750 /nfs/dbraw/zinc/99/97/50/965999750.db2.gz AWVGHZZXSWQKMM-UHFFFAOYSA-N -1 1 419.462 3.814 20 30 HHEDMM N#Cc1ccc(S(=O)(=O)[N-][C@@H](c2ccccc2)c2ccc(Br)cc2)o1 ZINC000553799099 1013623323 /nfs/dbraw/zinc/62/33/23/1013623323.db2.gz FQBOHSHWHOWLOY-SFHVURJKSA-N -1 1 417.284 3.982 20 30 HHEDMM C=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc(S(=O)(=O)[N-]C(C)(C)C)o1 ZINC000032702034 966312845 /nfs/dbraw/zinc/31/28/45/966312845.db2.gz QIKYKVWSPSXTCT-UHFFFAOYSA-N -1 1 416.952 3.900 20 30 HHEDMM CC(C)n1ncc2c1nc(C1CC1)cc2C([O-])=C(C#N)c1nnc2n1CCCCC2 ZINC000041509557 966583332 /nfs/dbraw/zinc/58/33/32/966583332.db2.gz SQOGRWCEZQMUGD-MRXNPFEDSA-N -1 1 403.490 3.698 20 30 HHEDMM N#CC1(C(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2)CCCC1 ZINC000042037224 966693624 /nfs/dbraw/zinc/69/36/24/966693624.db2.gz CIIQHKBTBYBCMU-UHFFFAOYSA-N -1 1 405.426 3.788 20 30 HHEDMM N#Cc1ccc(S(=O)(=O)[N-]c2cccc(CN3CCCCC3=O)c2)cc1Cl ZINC000065079270 967367777 /nfs/dbraw/zinc/36/77/77/967367777.db2.gz BYDWEBHUVNUXNG-UHFFFAOYSA-N -1 1 403.891 3.525 20 30 HHEDMM C=CCN(Cc1ccc(OC)cc1)C(=O)Cn1c(-c2cccs2)n[n-]c1=S ZINC000115662467 969846888 /nfs/dbraw/zinc/84/68/88/969846888.db2.gz IPQNWSPDGAALKG-UHFFFAOYSA-N -1 1 400.529 3.893 20 30 HHEDMM CC[C@@H](C#N)NC(=O)c1cccc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 ZINC000116488546 969899590 /nfs/dbraw/zinc/89/95/90/969899590.db2.gz NLNXEBRQKCRRAD-LBPRGKRZSA-N -1 1 412.298 3.826 20 30 HHEDMM C=CCSCCNC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(C)c(C)c2)cc1 ZINC000195728687 969986381 /nfs/dbraw/zinc/98/63/81/969986381.db2.gz HMXGLBGVOBXOLO-UHFFFAOYSA-N -1 1 404.557 3.753 20 30 HHEDMM COc1ccc([N-]S(=O)(=O)c2ccc(C#N)c(Cl)c2)cc1Br ZINC000389077661 972808456 /nfs/dbraw/zinc/80/84/56/972808456.db2.gz NYCBJFVMGXAIDY-UHFFFAOYSA-N -1 1 401.669 3.784 20 30 HHEDMM C=CC[C@H](CC)NC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(OCC)cc2)cc1 ZINC000410136079 973623568 /nfs/dbraw/zinc/62/35/68/973623568.db2.gz UGXWAJSTKPFUEV-KRWDZBQOSA-N -1 1 402.516 3.971 20 30 HHEDMM N#Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1F ZINC000427103384 974906193 /nfs/dbraw/zinc/90/61/93/974906193.db2.gz KBPPFTYQRMJAHS-UHFFFAOYSA-N -1 1 419.821 3.997 20 30 HHEDMM Cc1cc(OCc2cccc(C#N)c2)ccc1[N-]S(=O)(=O)c1cnc(C)c(C#N)c1 ZINC000427213412 974982368 /nfs/dbraw/zinc/98/23/68/974982368.db2.gz VUAHEJDFRKTCHK-UHFFFAOYSA-N -1 1 418.478 3.822 20 30 HHEDMM CCOc1ccc([N-]S(=O)(=O)c2cccc(C(=O)N[C@H](C#N)C(C)(C)C)c2)cc1 ZINC000427389691 975089797 /nfs/dbraw/zinc/08/97/97/975089797.db2.gz ILOPAIXDPNITIB-LJQANCHMSA-N -1 1 415.515 3.554 20 30 HHEDMM N#Cc1cc(S(=O)(=O)[N-]c2cccc(-c3noc(C4CC4)n3)c2)ccc1Cl ZINC000432493784 978847143 /nfs/dbraw/zinc/84/71/43/978847143.db2.gz MRIRIUSGHCEDSR-UHFFFAOYSA-N -1 1 400.847 3.940 20 30 HHEDMM N#Cc1ccc(S(=O)(=O)[N-]c2cc(-c3ccccc3)n[nH]2)cc1Br ZINC000432769106 978967962 /nfs/dbraw/zinc/96/79/62/978967962.db2.gz NGVNVMPWVCIOJI-UHFFFAOYSA-N -1 1 403.261 3.512 20 30 HHEDMM COc1ccc([N-]S(=O)(=O)c2ccc(C#N)c(Br)c2)c2cccnc12 ZINC000432961817 979025713 /nfs/dbraw/zinc/02/57/13/979025713.db2.gz PGWAEFXELBVBHW-UHFFFAOYSA-N -1 1 418.272 3.678 20 30 HHEDMM Cc1ccc(-c2[nH]nc([N-]S(=O)(=O)c3ccc(C#N)c(C(F)(F)F)c3)c2C)o1 ZINC000433614726 979426619 /nfs/dbraw/zinc/42/66/19/979426619.db2.gz GFYWKWCUGUFAIB-UHFFFAOYSA-N -1 1 410.377 3.978 20 30 HHEDMM CCCc1ccc(-c2cc([N-]S(=O)(=O)c3ccc(C#N)cc3[N+](=O)[O-])[nH]n2)cc1 ZINC000434967123 980537741 /nfs/dbraw/zinc/53/77/41/980537741.db2.gz NBANEFCCJSDZSI-UHFFFAOYSA-N -1 1 411.443 3.610 20 30 HHEDMM CCN(CC)C(=O)c1ccc(S(=O)(=O)[N-]c2ccc(OC(C)C)c(C#N)c2)cc1 ZINC000435137452 980668657 /nfs/dbraw/zinc/66/86/57/980668657.db2.gz MCPZKJMEBZWPLA-UHFFFAOYSA-N -1 1 415.515 3.628 20 30 HHEDMM Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCc4ccccc43)cc2)ccc1C#N ZINC000435729916 981006404 /nfs/dbraw/zinc/00/64/04/981006404.db2.gz FOSIOLZXUFNJNV-UHFFFAOYSA-N -1 1 417.490 3.870 20 30 HHEDMM COc1ccc([N-]S(=O)(=O)c2ccc(C#N)c(C)c2)cc1Oc1ccc(C)nn1 ZINC000435736194 981009393 /nfs/dbraw/zinc/00/93/93/981009393.db2.gz UTFMDNQTNMTNSE-UHFFFAOYSA-N -1 1 410.455 3.567 20 30 HHEDMM C[C@H](CC#N)N(C)C(=O)c1ccc(NC(=O)c2cccc(Br)c2)cc1[O-] ZINC000436567903 981450193 /nfs/dbraw/zinc/45/01/93/981450193.db2.gz PSHWTZYWACFWED-GFCCVEGCSA-N -1 1 416.275 3.781 20 30 HHEDMM CCOC(=O)c1csc(C(C#N)=C([O-])c2cc(C)n(Cc3ccncc3)c2C)n1 ZINC000460369666 982146453 /nfs/dbraw/zinc/14/64/53/982146453.db2.gz MRPKOOPKFSPGFN-QGZVFWFLSA-N -1 1 408.483 3.672 20 30 HHEDMM C=C[C@@](C)(CCOC)C(=O)Nc1ccc(C)c([N-]S(=O)(=O)c2ccccc2)c1 ZINC000437619164 982239389 /nfs/dbraw/zinc/23/93/89/982239389.db2.gz GVPQNTWUBIMHPB-NRFANRHFSA-N -1 1 402.516 3.963 20 30 HHEDMM CN(Cc1cccc([N-]S(=O)(=O)c2ccccc2)c1)C(=O)c1cc(C#N)cs1 ZINC000438066782 982566979 /nfs/dbraw/zinc/56/69/79/982566979.db2.gz MOJARQIYCVGHHI-UHFFFAOYSA-N -1 1 411.508 3.693 20 30 HHEDMM N#Cc1cccnc1OC1CCC(NC(=O)c2ccc(Br)c([O-])c2)CC1 ZINC000438602362 982931275 /nfs/dbraw/zinc/93/12/75/982931275.db2.gz CGICEBDITHKYCQ-UHFFFAOYSA-N -1 1 416.275 3.541 20 30 HHEDMM CCCc1c(NC(=O)c2cc(NC(C)=O)ccc2[O-])cnn1-c1cccc(C#N)c1 ZINC000440086339 983638713 /nfs/dbraw/zinc/63/87/13/983638713.db2.gz GQRCTLVYDHNBEZ-UHFFFAOYSA-N -1 1 403.442 3.613 20 30 HHEDMM CSc1[n-]c(=O)c(C(=O)N2CCC[C@H]2c2nc3ccc(Cl)cc3[nH]2)cc1C#N ZINC000441793758 984457938 /nfs/dbraw/zinc/45/79/38/984457938.db2.gz NGDYAKBNOPONPT-HNNXBMFYSA-N -1 1 413.890 3.888 20 30 HHEDMM C[C@H](C(=O)NCc1ccccc1[N-]S(=O)(=O)c1ccccc1)c1cccc(C#N)c1 ZINC000462040244 985015332 /nfs/dbraw/zinc/01/53/32/985015332.db2.gz MCUBUEDDHVORBM-KRWDZBQOSA-N -1 1 419.506 3.779 20 30 HHEDMM CC(C)N1C(=O)C[C@H](NC(=O)c2ccc(C#N)c([O-])c2)[C@@H]1c1ccc(Cl)c(F)c1 ZINC000443115774 985384941 /nfs/dbraw/zinc/38/49/41/985384941.db2.gz ZKKCDQNDQHGQEZ-PXNSSMCTSA-N -1 1 415.852 3.537 20 30 HHEDMM N#Cc1cc(Br)cc(S(=O)(=O)[N-]c2ccc(-c3cnco3)cc2)c1 ZINC000443355387 985517866 /nfs/dbraw/zinc/51/78/66/985517866.db2.gz AMOANMXJYDCNJG-UHFFFAOYSA-N -1 1 404.245 3.777 20 30 HHEDMM N#Cc1cc(Br)cc(S(=O)(=O)[N-]c2ccccc2N2CCCC2)c1 ZINC000443358971 985521029 /nfs/dbraw/zinc/52/10/29/985521029.db2.gz IMTOISOYIHLNNJ-UHFFFAOYSA-N -1 1 406.305 3.722 20 30 HHEDMM CC(C)C(=O)Nc1cccc([N-]S(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)c1 ZINC000443403326 985558085 /nfs/dbraw/zinc/55/80/85/985558085.db2.gz ALSDFRXBJZIQIT-UHFFFAOYSA-N -1 1 411.405 3.972 20 30 HHEDMM Cc1cc(F)cc(S(=O)(=O)[N-]c2ccc3c(c2)CCC(=O)N3CCCC#N)c1 ZINC000468368611 986068288 /nfs/dbraw/zinc/06/82/88/986068288.db2.gz PUVKVZJDVLSLJY-UHFFFAOYSA-N -1 1 401.463 3.518 20 30 HHEDMM C=C(C)COCC[N-]S(=O)(=O)c1ccc(Br)c(Cl)c1Cl ZINC000444087190 986287370 /nfs/dbraw/zinc/28/73/70/986287370.db2.gz SBOKXMFFBJLUAT-UHFFFAOYSA-N -1 1 403.125 3.627 20 30 HHEDMM N#Cc1ccc(N2CCN(C(=O)c3ccc(Br)cc3[O-])CC2)c(Cl)c1 ZINC000444526128 986713628 /nfs/dbraw/zinc/71/36/28/986713628.db2.gz KJWPPQQSTANFBA-UHFFFAOYSA-N -1 1 420.694 3.642 20 30 HHEDMM Cc1cc(S(=O)(=O)Nc2ccccc2Oc2ncccc2C#N)cc(C(=O)[O-])c1C ZINC000471125536 989232258 /nfs/dbraw/zinc/23/22/58/989232258.db2.gz SNBRGVPNWZHFLI-UHFFFAOYSA-N -1 1 423.450 3.861 20 30 HHEDMM CCc1ccc(-c2noc([C@@H](C)[N-]S(=O)(=O)c3ccc(Cl)c(C#N)c3)n2)cc1 ZINC000471875019 990047249 /nfs/dbraw/zinc/04/72/49/990047249.db2.gz HOESSVMFSZZXMR-GFCCVEGCSA-N -1 1 416.890 3.864 20 30 HHEDMM C=CCCCCNC(=O)NCc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000474059334 995047651 /nfs/dbraw/zinc/04/76/51/995047651.db2.gz RSNBGXAYOOOFHD-UHFFFAOYSA-N -1 1 405.495 3.782 20 30 HHEDMM N#CC(=C([O-])c1ccccc1S(=O)(=O)N1CCCCC1)c1nccc2ccccc21 ZINC000483246476 996058358 /nfs/dbraw/zinc/05/83/58/996058358.db2.gz UHDDKLQDABDBJK-FQEVSTJZSA-N -1 1 419.506 3.899 20 30 HHEDMM N#CCc1ccccc1S(=O)(=O)[N-]c1ccc(C(=O)NCCc2ccccc2)cc1 ZINC000475805851 996382693 /nfs/dbraw/zinc/38/26/93/996382693.db2.gz AKRNRHGUKZKCKS-UHFFFAOYSA-N -1 1 419.506 3.526 20 30 HHEDMM CN(C(=O)c1ccc([N-]S(=O)(=O)c2ccccc2CC#N)cc1)C1CCCCC1 ZINC000475807054 996383716 /nfs/dbraw/zinc/38/37/16/996383716.db2.gz BVEZEMUGAGUQHV-UHFFFAOYSA-N -1 1 411.527 3.958 20 30 HHEDMM CCN(CC)[C@@H](CNC(=O)c1cc(C#N)c(SC)[n-]c1=O)c1ccccc1Cl ZINC000476651572 997185504 /nfs/dbraw/zinc/18/55/04/997185504.db2.gz GHUFDTQNUPTMDM-KRWDZBQOSA-N -1 1 418.950 3.847 20 30 HHEDMM CCN(C[C@H](C)C#N)C(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2C)cc1 ZINC000485205423 997580044 /nfs/dbraw/zinc/58/00/44/997580044.db2.gz QKJYGNJUUJKJSL-CQSZACIVSA-N -1 1 403.479 3.557 20 30 HHEDMM C=CCSc1ccccc1C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1[O-] ZINC000486113949 998561675 /nfs/dbraw/zinc/56/16/75/998561675.db2.gz FAKCUAAOGGPHKC-UHFFFAOYSA-N -1 1 418.540 3.707 20 30 HHEDMM N#C[C@H](C(=O)Nc1ccc(F)c(F)c1)c1nc(=O)c2c3c(sc2[n-]1)CCCC3 ZINC000478156232 998792033 /nfs/dbraw/zinc/79/20/33/998792033.db2.gz YOTOFGOXFBTQSH-NSHDSACASA-N -1 1 400.410 3.800 20 30 HHEDMM N#Cc1cccc(S(=O)(=O)[N-]c2cc(-c3cc(F)cc(Br)c3)n[nH]2)c1 ZINC000486760442 998927811 /nfs/dbraw/zinc/92/78/11/998927811.db2.gz QWFKRAJTQHAAHU-UHFFFAOYSA-N -1 1 421.251 3.651 20 30 HHEDMM N#Cc1ccc(C(=O)Nc2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)s1 ZINC000486803805 998946997 /nfs/dbraw/zinc/94/69/97/998946997.db2.gz WNKPJBCVWLUFQV-UHFFFAOYSA-N -1 1 401.444 3.812 20 30 HHEDMM Cc1nc(-c2cccnc2)[n-]c(=O)c1CC(=O)N[C@H](CCCC#N)c1ccccc1 ZINC000487340173 999140348 /nfs/dbraw/zinc/14/03/48/999140348.db2.gz AITDZPJIHDKHHM-HXUWFJFHSA-N -1 1 401.470 3.647 20 30 HHEDMM Cn1c2ccc(S(=O)(=O)[N-]c3ccc(Oc4ccccc4)c(C#N)c3)cc2oc1=O ZINC000488346169 999450719 /nfs/dbraw/zinc/45/07/19/999450719.db2.gz KXUAXBAVFWLVLF-UHFFFAOYSA-N -1 1 421.434 3.596 20 30 HHEDMM COC(=O)c1cc([N-]S(=O)(=O)c2ccc(C#N)cc2C)c(C)cc1Br ZINC000507650678 1002250214 /nfs/dbraw/zinc/25/02/14/1002250214.db2.gz QFAFSVCCVVVXQC-UHFFFAOYSA-N -1 1 423.288 3.525 20 30 HHEDMM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N3CCC(C)(C#N)CC3)ccc2C)c1 ZINC000507842751 1002382868 /nfs/dbraw/zinc/38/28/68/1002382868.db2.gz YVPGWTINNRTLNM-UHFFFAOYSA-N -1 1 411.527 3.870 20 30 HHEDMM Cc1nc(-c2cccnc2)[n-]c(=O)c1CCC(=O)Nc1cccc(OCCCC#N)c1 ZINC000509733263 1004058971 /nfs/dbraw/zinc/05/89/71/1004058971.db2.gz AKLUBUULMDSLSM-UHFFFAOYSA-N -1 1 417.469 3.807 20 30 HHEDMM N#Cc1cc(F)ccc1S(=O)(=O)[N-][C@H](c1ccc(OC(F)F)cc1)C(F)(F)F ZINC000512421892 1004287756 /nfs/dbraw/zinc/28/77/56/1004287756.db2.gz MPQZNOHZEVTEBH-CQSZACIVSA-N -1 1 424.322 3.881 20 30 HHEDMM Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1ccc(-c2noc(C(F)(F)F)n2)cc1 ZINC000513379174 1004934356 /nfs/dbraw/zinc/93/43/56/1004934356.db2.gz UBPSTLQVGXIKCF-UHFFFAOYSA-N -1 1 408.361 3.736 20 30 HHEDMM Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1ccc(-c2nnc3n2CCCCC3)cc1 ZINC000513413273 1004952914 /nfs/dbraw/zinc/95/29/14/1004952914.db2.gz IITCUBCAIFCWTC-UHFFFAOYSA-N -1 1 407.499 3.652 20 30 HHEDMM Cc1cc(N2CCSCC2)ccc1[N-]S(=O)(=O)c1ccc(C#N)cc1Cl ZINC000502798581 1005222499 /nfs/dbraw/zinc/22/24/99/1005222499.db2.gz MMOXOKFBDQOPFF-UHFFFAOYSA-N -1 1 407.948 3.874 20 30 HHEDMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NC3(C#N)CCCCC3)c2)cc1F ZINC000503645532 1005472640 /nfs/dbraw/zinc/47/26/40/1005472640.db2.gz BOCRWAOEMZGAIY-UHFFFAOYSA-N -1 1 415.490 3.891 20 30 HHEDMM 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C[C@H](C#N)CN(C(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1)C1CC1 ZINC000533601948 1007901496 /nfs/dbraw/zinc/90/14/96/1007901496.db2.gz QYDWXWNHWBFSAK-CYBMUJFWSA-N -1 1 419.453 3.530 20 30 HHEDMM N#CC1(C(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2[O-])CCCC1 ZINC000539973660 1008215446 /nfs/dbraw/zinc/21/54/46/1008215446.db2.gz HXCQADKGLCPHRQ-UHFFFAOYSA-N -1 1 419.890 3.869 20 30 HHEDMM C[C@H](C#N)CSc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000519397706 1008785692 /nfs/dbraw/zinc/78/56/92/1008785692.db2.gz QUFALFRNAUUVMX-CQSZACIVSA-N -1 1 404.513 3.900 20 30 HHEDMM Cc1ccc(NC(=O)c2ncc(C#N)cc2C)cc1S(=O)(=O)[N-]c1ccccc1 ZINC000549336802 1008914507 /nfs/dbraw/zinc/91/45/07/1008914507.db2.gz AKPBDWXJWHDLRB-UHFFFAOYSA-N -1 1 406.467 3.623 20 30 HHEDMM C[C@H]1CCC[C@](C#N)([N-]S(=O)(=O)c2c(Cl)cc(F)cc2Br)C1 ZINC000543447851 1009034039 /nfs/dbraw/zinc/03/40/39/1009034039.db2.gz BMISMXKMEVAEEP-XPTSAGLGSA-N -1 1 409.708 3.992 20 30 HHEDMM N#CCC1CCN(C(=O)c2cccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)c2)CC1 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413.474 3.544 20 30 HHEDMM Cc1cc(C(=O)Nc2ccc(Oc3ccccc3)c(C#N)c2)[nH]c2nc(=O)[n-]c(=O)c1-2 ZINC000493978165 1000249248 /nfs/dbraw/zinc/24/92/48/1000249248.db2.gz RBNQHNRCVRZRNZ-UHFFFAOYSA-N -1 1 413.393 3.661 20 30 HHEDMM Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1cccc(-c2nnc3n2CCCCC3)c1C ZINC000504541668 1000259179 /nfs/dbraw/zinc/25/91/79/1000259179.db2.gz JWWXDVQFGZHNLL-UHFFFAOYSA-N -1 1 421.526 3.961 20 30 HHEDMM Cc1ccc(C)c(S(=O)(=O)[N-]c2cccc(C(=O)NCc3ccc(C#N)cc3)c2)c1 ZINC000495428017 1001009093 /nfs/dbraw/zinc/00/90/93/1001009093.db2.gz USJABQCHBWBLJA-UHFFFAOYSA-N -1 1 419.506 3.906 20 30 HHEDMM N#CCCNC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2-c2ccccc2)c1 ZINC000497543853 1001428398 /nfs/dbraw/zinc/42/83/98/1001428398.db2.gz RIIJYTCUHSGQRO-UHFFFAOYSA-N -1 1 405.479 3.798 20 30 HHEDMM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(C#N)c(Br)c2)cc1[N+](=O)[O-] ZINC000508069405 1002590917 /nfs/dbraw/zinc/59/09/17/1002590917.db2.gz QYSCFYPVLYHJPD-UHFFFAOYSA-N -1 1 410.249 3.647 20 30 HHEDMM Cc1c(C(=O)[C@H](C#N)c2nc(=O)c3c4c(sc3[n-]2)CCCC4)sc2nccn12 ZINC000512935888 1004709504 /nfs/dbraw/zinc/70/95/04/1004709504.db2.gz NHVZDEUJLSTWFK-NSHDSACASA-N -1 1 409.496 3.783 20 30 HHEDMM COCc1nc2sc(C([O-])=C(C#N)c3nc4ccccc4[nH]3)c(C)c2c(OC)n1 ZINC000513653532 1005067823 /nfs/dbraw/zinc/06/78/23/1005067823.db2.gz FTNDBCFNKKIWCL-NSHDSACASA-N -1 1 407.455 3.521 20 30 HHEDMM N#Cc1cc(Br)cc(S(=O)(=O)[N-]c2cccc(-c3ncco3)c2)c1 ZINC000513818994 1005143128 /nfs/dbraw/zinc/14/31/28/1005143128.db2.gz NYWZENPQSDEUKM-UHFFFAOYSA-N -1 1 404.245 3.777 20 30 HHEDMM O=C([N-][C@H](c1cccc(C(F)(F)F)c1)C(F)(F)F)C1CN(CC(F)(F)F)C1 ZINC000503953521 1005518540 /nfs/dbraw/zinc/51/85/40/1005518540.db2.gz UNDLLIMFMRNHIO-LLVKDONJSA-N -1 1 408.264 3.919 20 30 HHEDMM CC(C)CN(C(=O)c1ccc(S(=O)(=O)[N-]C(C)(C)C)o1)c1ccc(C#N)cc1 ZINC000515067915 1006270560 /nfs/dbraw/zinc/27/05/60/1006270560.db2.gz WGPHDIHSTMDWNF-UHFFFAOYSA-N -1 1 403.504 3.531 20 30 HHEDMM CCC(C)(C)NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C#N)c(Cl)c2)cc1 ZINC000515629727 1006567452 /nfs/dbraw/zinc/56/74/52/1006567452.db2.gz ITLOPGSRVCLSAY-UHFFFAOYSA-N -1 1 405.907 3.931 20 30 HHEDMM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cc(CC#N)ccn3)ccc2C)c1 ZINC000532180927 1006701455 /nfs/dbraw/zinc/70/14/55/1006701455.db2.gz HILWHVLMPUDHBM-UHFFFAOYSA-N -1 1 420.494 3.818 20 30 HHEDMM COc1ccc(-c2csc(C(C#N)=C([O-])c3ccc(CNC(C)=O)cc3)n2)cc1 ZINC000516269956 1006983853 /nfs/dbraw/zinc/98/38/53/1006983853.db2.gz GMPFHJQPRSJBMJ-IBGZPJMESA-N -1 1 405.479 3.945 20 30 HHEDMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N(C[C@@H](C)C#N)C3CC3)cc2)cc1C ZINC000533601251 1007900994 /nfs/dbraw/zinc/90/09/94/1007900994.db2.gz PCORSMVVZQBREX-HNNXBMFYSA-N -1 1 411.527 3.869 20 30 HHEDMM N#Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCCCC3)c(Cl)c2)cc1 ZINC000518041586 1008122984 /nfs/dbraw/zinc/12/29/84/1008122984.db2.gz RXPWMTMPISTXBI-UHFFFAOYSA-N -1 1 403.891 3.639 20 30 HHEDMM N#Cc1cc(S(=O)(=O)[N-]c2cccc3c2CN(c2nccs2)C3)ccc1Cl ZINC000533898448 1008191121 /nfs/dbraw/zinc/19/11/21/1008191121.db2.gz UPSMZYNTCUVLIK-UHFFFAOYSA-N -1 1 416.915 3.989 20 30 HHEDMM CC(=O)N(C)CC(=O)[N-][C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F ZINC000543098774 1008673607 /nfs/dbraw/zinc/67/36/07/1008673607.db2.gz VFQIZACQTFQOPI-LBPRGKRZSA-N -1 1 424.263 3.922 20 30 HHEDMM N#CC(=C([O-])c1ccccc1C(=O)c1ccc(Br)cc1)c1ccncn1 ZINC000546152520 1009184092 /nfs/dbraw/zinc/18/40/92/1009184092.db2.gz FTZROFYDAISFCN-KRWDZBQOSA-N -1 1 406.239 3.960 20 30 HHEDMM CCC(CC)CN(CCC#N)C(=O)c1ccc(I)c([O-])c1 ZINC000546221994 1009248630 /nfs/dbraw/zinc/24/86/30/1009248630.db2.gz FIHVPLHIHMBPAW-UHFFFAOYSA-N -1 1 400.260 3.789 20 30 HHEDMM C[C@H](Cc1ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)cc1)C(=O)[O-] ZINC000543661104 1009270577 /nfs/dbraw/zinc/27/05/77/1009270577.db2.gz DTVBZGSBEPOYKI-LLVKDONJSA-N -1 1 412.389 3.641 20 30 HHEDMM N#C[C@H](NC(=O)c1ccc(I)c([O-])c1)c1ccccc1Cl ZINC000544880110 1010458846 /nfs/dbraw/zinc/45/88/46/1010458846.db2.gz LTQWJPUETPTKNX-ZDUSSCGKSA-N -1 1 412.614 3.645 20 30 HHEDMM CC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccccc3S[C@H](C)CC#N)ccc21 ZINC000521801103 1010628961 /nfs/dbraw/zinc/62/89/61/1010628961.db2.gz UMVCVTKMZYWZKH-CQSZACIVSA-N -1 1 415.540 3.791 20 30 HHEDMM Cn1c2ccccc2nc1C(C#N)=C([O-])c1cnn(-c2ccccn2)c1C(F)(F)F ZINC000536179383 1011313566 /nfs/dbraw/zinc/31/35/66/1011313566.db2.gz ADXKFOUAZKDCHP-LBPRGKRZSA-N -1 1 410.359 3.663 20 30 HHEDMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N(CCC#N)C(C)C)c2)cc1F ZINC000523283605 1011763429 /nfs/dbraw/zinc/76/34/29/1011763429.db2.gz RRBWEBXRARZWIJ-UHFFFAOYSA-N -1 1 403.479 3.699 20 30 HHEDMM C=CCN(CC=C)C(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(F)c2C)cc1 ZINC000541165639 1011834308 /nfs/dbraw/zinc/83/43/08/1011834308.db2.gz QSZSDIRUERVDNC-UHFFFAOYSA-N -1 1 418.490 3.758 20 30 HHEDMM Cn1[n-]c(CN[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(F)(F)F)nc1=O ZINC000541627955 1012440610 /nfs/dbraw/zinc/44/06/10/1012440610.db2.gz ACNCTKGYYIAHPY-JTQLQIEISA-N -1 1 422.251 3.539 20 30 HHEDMM CNc1ccc(C#N)cc1NC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(C)cc2)cc1 ZINC000552576665 1012583347 /nfs/dbraw/zinc/58/33/47/1012583347.db2.gz KPDMCYLEISQFOJ-UHFFFAOYSA-N -1 1 420.494 3.962 20 30 HHEDMM C=CC[C@H](C)NC(=O)c1cccc([N-]S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000523954798 1012696271 /nfs/dbraw/zinc/69/62/71/1012696271.db2.gz DRYMKTJOTJHXAT-ZDUSSCGKSA-N -1 1 423.332 3.944 20 30 HHEDMM N#Cc1cccc(S(=O)(=O)[N-]c2cccc(C[S@](=O)C3CCCCC3)c2)c1 ZINC000523979668 1012727533 /nfs/dbraw/zinc/72/75/33/1012727533.db2.gz QQSMHXFGMPKXIM-SANMLTNESA-N -1 1 402.541 3.940 20 30 HHEDMM COc1ccc(C([O-])=C(C#N)c2nc(-c3ccc(C)cc3)cs2)cc1-n1cnnn1 ZINC000541950054 1012812643 /nfs/dbraw/zinc/81/26/43/1012812643.db2.gz KXLRSSWKMZCWNE-MRXNPFEDSA-N -1 1 416.466 3.593 20 30 HHEDMM C[C@@H]1CCC[C@](C#N)(NC(=O)c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)C1 ZINC000524194647 1013001648 /nfs/dbraw/zinc/00/16/48/1013001648.db2.gz GAZZEKVGIGLBKK-VFNWGFHPSA-N -1 1 415.490 3.829 20 30 HHEDMM C[C@](C#N)(CCc1ccccc1)[N-]C(=O)C(F)(F)c1ncccc1Br ZINC001127071546 1072276074 /nfs/dbraw/zinc/27/60/74/1072276074.db2.gz GRMCJAXOQJMAHK-QGZVFWFLSA-N -1 1 408.246 3.967 20 30 HHEDMM C=C(C[N-]S(=O)(=O)c1c(Cl)cc(Cl)cc1C(=O)OC)c1ccccc1 ZINC000588138638 1072836631 /nfs/dbraw/zinc/83/66/31/1072836631.db2.gz GQAWJVJFIOOLHR-UHFFFAOYSA-N -1 1 400.283 3.772 20 30 HHEDMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NCC(C)(C)CCC#N)c2)cc1 ZINC000588178562 1072884504 /nfs/dbraw/zinc/88/45/04/1072884504.db2.gz WXCMMFSUWFAZTC-UHFFFAOYSA-N -1 1 415.515 3.556 20 30 HHEDMM N#CC1CN(C(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3-c3ccccc3)c2)C1 ZINC000590486177 1073854958 /nfs/dbraw/zinc/85/49/58/1073854958.db2.gz WJCSHAZPDWHSAD-UHFFFAOYSA-N -1 1 417.490 3.750 20 30 HHEDMM COc1ccc([N-]S(=O)(=O)c2ccc3[nH]c(-c4cccc(C#N)c4)nc3c2)cc1 ZINC000591008188 1074079996 /nfs/dbraw/zinc/07/99/96/1074079996.db2.gz UXRWNYSAZFQAIH-UHFFFAOYSA-N -1 1 404.451 3.911 20 30 HHEDMM C#CC[C@@H](OC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1)c1ccccn1 ZINC000761145359 1075522210 /nfs/dbraw/zinc/52/22/10/1075522210.db2.gz XALQGXHWEXZJJP-OAQYLSRUSA-N -1 1 424.453 3.943 20 30 HHEDMM C#CCN(Cc1ccc(F)cc1)C(=O)CCn1c(-c2ccc(OC)cc2)n[n-]c1=S ZINC000303025213 971462161 /nfs/dbraw/zinc/46/21/61/971462161.db2.gz VPHMSKPTOYPXRC-UHFFFAOYSA-N -1 1 424.501 3.807 20 30 HHEDMM Cn1cnc2cc(C(=O)[C@H](C#N)c3nc(=O)c4c5c(sc4[n-]3)CCCC5)ccc21 ZINC000537696171 1013261244 /nfs/dbraw/zinc/26/12/44/1013261244.db2.gz CFWWLAWLOWOAOM-ZDUSSCGKSA-N -1 1 403.467 3.652 20 30 HHEDMM C=CCc1ccc(OCC(=O)OCc2cc(=O)oc3cc([O-])c(CC)cc23)c(OC)c1 ZINC000009532671 961650111 /nfs/dbraw/zinc/65/01/11/961650111.db2.gz SZWIBESGVGBIME-UHFFFAOYSA-N -1 1 424.449 3.920 20 30 HHEDMM C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000009904186 961709277 /nfs/dbraw/zinc/70/92/77/961709277.db2.gz MXMOQQALBPWMBZ-MRXNPFEDSA-N -1 1 421.478 3.765 20 30 HHEDMM C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000009904185 961709643 /nfs/dbraw/zinc/70/96/43/961709643.db2.gz MXMOQQALBPWMBZ-INIZCTEOSA-N -1 1 421.478 3.765 20 30 HHEDMM N#Cc1ccc(Cl)c([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2Br)c1 ZINC000542516906 1013460209 /nfs/dbraw/zinc/46/02/09/1013460209.db2.gz PDAGTBRMOJDJKS-UHFFFAOYSA-N -1 1 416.640 3.683 20 30 HHEDMM COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C#N)c2)cc1Br ZINC000025766615 964351292 /nfs/dbraw/zinc/35/12/92/964351292.db2.gz TWPTUERNTAGUQP-UHFFFAOYSA-N -1 1 401.669 3.784 20 30 HHEDMM C=CCNC(=O)Nc1ccc([N-]S(=O)(=O)c2cc(Br)ccc2C)cc1 ZINC000029331096 965348648 /nfs/dbraw/zinc/34/86/48/965348648.db2.gz ZVHIMNZTAINZCT-UHFFFAOYSA-N -1 1 424.320 3.866 20 30 HHEDMM Cc1ccc(C(=O)N2C[C@H](C)C[C@@H](C)C2)cc1[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000055642609 965986004 /nfs/dbraw/zinc/98/60/04/965986004.db2.gz RIOIPXIDDGWPNZ-HZPDHXFCSA-N -1 1 411.527 3.786 20 30 HHEDMM C[C@H](NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1)c1ccc(C#N)cc1 ZINC000031434337 966015485 /nfs/dbraw/zinc/01/54/85/966015485.db2.gz LFMZUSOXIRWMNV-HNNXBMFYSA-N -1 1 423.469 3.989 20 30 HHEDMM 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C[C@@H](Cc1ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)cc1)C(=O)[O-] ZINC000543661503 1009270139 /nfs/dbraw/zinc/27/01/39/1009270139.db2.gz DTVBZGSBEPOYKI-NSHDSACASA-N -1 1 412.389 3.641 20 30 HHEDMM Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1C(=O)N1CCC(CC#N)CC1 ZINC000543835414 1009397478 /nfs/dbraw/zinc/39/74/78/1009397478.db2.gz WCGOZEMLERGJAK-UHFFFAOYSA-N -1 1 415.490 3.701 20 30 HHEDMM Cn1c2ccc(S(=O)(=O)[N-]c3ccc(Oc4ccc(C#N)cc4)cc3)cc2oc1=O ZINC000520617094 1009694148 /nfs/dbraw/zinc/69/41/48/1009694148.db2.gz PTGYPKCAAWSWFI-UHFFFAOYSA-N -1 1 421.434 3.596 20 30 HHEDMM COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cccc(Oc2ccc(C#N)cc2)c1 ZINC000520627713 1009704221 /nfs/dbraw/zinc/70/42/21/1009704221.db2.gz UNEXMUSEYPWZLW-UHFFFAOYSA-N -1 1 424.434 3.858 20 30 HHEDMM C[C@@H](CC(=O)[O-])c1ccc(NS(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)cc1 ZINC000544096709 1009706733 /nfs/dbraw/zinc/70/67/33/1009706733.db2.gz PLMVTRGNVBISAM-NSHDSACASA-N -1 1 412.389 3.956 20 30 HHEDMM N#CC(=C([O-])c1cccc(-n2cnnn2)c1)c1nc(-c2c(F)cccc2F)cs1 ZINC000521259210 1010262619 /nfs/dbraw/zinc/26/26/19/1010262619.db2.gz LKOIGUWZCNVDRD-ZDUSSCGKSA-N -1 1 408.393 3.554 20 30 HHEDMM C[C@H](CC(=O)[O-])c1ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)cc1 ZINC000541305973 1012011071 /nfs/dbraw/zinc/01/10/71/1012011071.db2.gz DBYBRVIOYYQCAB-LLVKDONJSA-N -1 1 412.389 3.956 20 30 HHEDMM O=S(=O)([N-][C@@H](c1c(F)cccc1F)C(F)(F)F)c1ccc(C(F)(F)F)nc1 ZINC000541828254 1012715164 /nfs/dbraw/zinc/71/51/64/1012715164.db2.gz SFKPKVXDVNZCMO-LBPRGKRZSA-N -1 1 420.281 3.961 20 30 HHEDMM N#Cc1ccc(Cn2cnc([N-]C(=O)c3coc(-c4ccccc4Cl)n3)n2)cc1 ZINC000537359430 1012827822 /nfs/dbraw/zinc/82/78/22/1012827822.db2.gz WSAWODPAJIPBIT-UHFFFAOYSA-N -1 1 404.817 3.759 20 30 HHEDMM Cc1ccc(C(=O)N2CCC(CC#N)CC2)cc1S(=O)(=O)[N-]c1ccc(F)cc1 ZINC000541973945 1012840300 /nfs/dbraw/zinc/84/03/00/1012840300.db2.gz BQEMNHBMNFIDMN-UHFFFAOYSA-N -1 1 415.490 3.701 20 30 HHEDMM C[C@H]1CCC[C@](C#N)(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)C1 ZINC000524194888 1013001277 /nfs/dbraw/zinc/00/12/77/1013001277.db2.gz LZQNGRQIHWTDNQ-BTYIYWSLSA-N -1 1 415.490 3.829 20 30 HHEDMM CCCCCCC[C@]1(C)NC(=O)N([N-]C(=O)c2ccccc2Br)C1=O ZINC000906485526 1071999591 /nfs/dbraw/zinc/99/95/91/1071999591.db2.gz IRPQPEZGARDGFQ-SFHVURJKSA-N -1 1 410.312 3.765 20 30 HHEDMM N#Cc1cc([N-]S(=O)(=O)Cc2ccc(OC(F)(F)F)cc2)nc2ccccc12 ZINC000586755867 1072418288 /nfs/dbraw/zinc/41/82/88/1072418288.db2.gz SMBFALUTICUOQP-UHFFFAOYSA-N -1 1 407.373 3.947 20 30 HHEDMM COC(=O)c1cc(Cl)cc(Cl)c1S(=O)(=O)[N-][C@@H](C)c1cccc(C#N)c1 ZINC000586760841 1072421145 /nfs/dbraw/zinc/42/11/45/1072421145.db2.gz AWVMDTPOHOIOMA-JTQLQIEISA-N -1 1 413.282 3.691 20 30 HHEDMM C=C(C)Cn1c(C)nnc1N(C)Cc1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000555248120 1073289892 /nfs/dbraw/zinc/28/98/92/1073289892.db2.gz KQHCSRGHFFAUEA-UHFFFAOYSA-N -1 1 411.531 3.600 20 30 HHEDMM C#CC[C@H](OC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1)c1ccccn1 ZINC000761145354 1075522250 /nfs/dbraw/zinc/52/22/50/1075522250.db2.gz XALQGXHWEXZJJP-NRFANRHFSA-N 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N#Cc1cccc(S(=O)(=O)[N-]c2cccc(COCC(F)(F)C(F)F)c2)c1 ZINC000055632154 965976524 /nfs/dbraw/zinc/97/65/24/965976524.db2.gz ATYBYHBWNGFPLF-UHFFFAOYSA-N -1 1 402.369 3.776 20 30 HHEDMM Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)N(C)Cc3ccc(C#N)cc3)cc2)cc1 ZINC000032616720 966293724 /nfs/dbraw/zinc/29/37/24/966293724.db2.gz ODVYDIVYJSJKJN-UHFFFAOYSA-N -1 1 419.506 3.940 20 30 HHEDMM Cc1ccc(C#N)cc1NC(=O)Cc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000064070329 967038730 /nfs/dbraw/zinc/03/87/30/967038730.db2.gz BVZOXJQFLBBMRM-UHFFFAOYSA-N -1 1 423.469 3.988 20 30 HHEDMM COc1cc(OC)cc(C(=O)[C@H](C#N)c2nc(=O)c3c4c(sc3[n-]2)CCCC4)c1 ZINC000046707046 967931487 /nfs/dbraw/zinc/93/14/87/967931487.db2.gz RRFOUTDAFIIFJM-HNNXBMFYSA-N -1 1 409.467 3.783 20 30 HHEDMM CCCC(=O)Nc1nc2ccc([N-]S(=O)(=O)c3cccc(C#N)c3)cc2s1 ZINC000047211311 968090267 /nfs/dbraw/zinc/09/02/67/968090267.db2.gz OUMMFIPMOKHHFY-UHFFFAOYSA-N -1 1 400.485 3.707 20 30 HHEDMM N#C[C@H](C(=O)c1ccc2ccccc2n1)c1nc(=O)c2c3c(sc2[n-]1)CCCC3 ZINC000047362337 968157198 /nfs/dbraw/zinc/15/71/98/968157198.db2.gz OWLQNMQINOOGKE-CQSZACIVSA-N -1 1 400.463 3.902 20 30 HHEDMM CCS(=O)(=O)Nc1ccc(C(=O)/C=C/c2ccc([O-])c(Br)c2)cc1 ZINC000097550421 969159589 /nfs/dbraw/zinc/15/95/89/969159589.db2.gz DGCHJTUZSAXBCN-YCRREMRBSA-N -1 1 410.289 3.812 20 30 HHEDMM N#CC1(NC(=O)c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2)CCC1 ZINC000109897399 969589242 /nfs/dbraw/zinc/58/92/42/969589242.db2.gz XLQNNDCUDPFIOP-UHFFFAOYSA-N -1 1 423.416 3.682 20 30 HHEDMM N#C[C@H](c1ccccc1)N1CCN(C(=O)c2c([O-])cnc3ccc(Cl)cc32)CC1 ZINC000554834296 1014068042 /nfs/dbraw/zinc/06/80/42/1014068042.db2.gz BTZHCVVKYACBPA-LJQANCHMSA-N -1 1 406.873 3.616 20 30 HHEDMM C=CC[C@H](CC)NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000410147495 973633744 /nfs/dbraw/zinc/63/37/44/973633744.db2.gz LGLOXPFUXZKEEC-INIZCTEOSA-N -1 1 417.487 3.789 20 30 HHEDMM Cc1ccc([N-]S(C)(=O)=O)c(C(=O)Nc2ccc(Oc3ccnc(C#N)c3)cc2)c1 ZINC000427033136 974843399 /nfs/dbraw/zinc/84/33/99/974843399.db2.gz CUQKBGYGBYIDNP-UHFFFAOYSA-N -1 1 422.466 3.678 20 30 HHEDMM Cc1cc2cc([N-]S(=O)(=O)c3ccc(C(F)(F)F)c(C#N)c3)ccc2n(C)c1=O ZINC000427354244 975072865 /nfs/dbraw/zinc/07/28/65/975072865.db2.gz HNNPLDHZSDKJRB-UHFFFAOYSA-N -1 1 421.400 3.538 20 30 HHEDMM CC1(C)C[C@@]1(C#N)NC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000427894161 975336289 /nfs/dbraw/zinc/33/62/89/975336289.db2.gz KKDHMPYKBMSLTB-IBGZPJMESA-N -1 1 403.891 3.563 20 30 HHEDMM C=C[C@H]1CCCCN1C(=O)Cc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000428044270 975401923 /nfs/dbraw/zinc/40/19/23/975401923.db2.gz KEPQJCXYFFJBHS-IBGZPJMESA-N -1 1 402.491 3.736 20 30 HHEDMM C=C[C@@H]1CCCCN1C(=O)c1cccc(S(=O)(=O)[N-]c2ccc(OC)cc2)c1 ZINC000428044101 975402063 /nfs/dbraw/zinc/40/20/63/975402063.db2.gz JNOALFKIMIBCKV-GOSISDBHSA-N -1 1 400.500 3.677 20 30 HHEDMM COCCn1c(C)c(C)c2cc(C([O-])=C(C#N)c3nc4[nH]ccc(C)c-4n3)ccc21 ZINC000429578938 976850144 /nfs/dbraw/zinc/85/01/44/976850144.db2.gz PDRRFGUPJWLKLN-SFHVURJKSA-N -1 1 401.470 3.974 20 30 HHEDMM N#Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3cnco3)cc2)cc1Br ZINC000432756840 978960549 /nfs/dbraw/zinc/96/05/49/978960549.db2.gz GKIBOIUPDNLRNY-UHFFFAOYSA-N -1 1 404.245 3.777 20 30 HHEDMM N#Cc1ccc(S(=O)(=O)[N-]c2ccc(OC(F)F)c(F)c2)cc1Br ZINC000432761483 978963639 /nfs/dbraw/zinc/96/36/39/978963639.db2.gz URWDYIPCSALXKL-UHFFFAOYSA-N -1 1 421.194 3.862 20 30 HHEDMM N#Cc1ccc(S(=O)(=O)[N-]c2cccc(NC(=O)C3CC3)c2)cc1C(F)(F)F ZINC000435153124 980683061 /nfs/dbraw/zinc/68/30/61/980683061.db2.gz FVOBIWIIGKBSQP-UHFFFAOYSA-N -1 1 409.389 3.726 20 30 HHEDMM N#Cc1ccc(S(=O)(=O)[N-]c2cccc(Oc3cnccn3)c2)cc1C(F)(F)F ZINC000435157201 980685752 /nfs/dbraw/zinc/68/57/52/980685752.db2.gz KKKOMOKGUDPPBB-UHFFFAOYSA-N -1 1 420.372 3.960 20 30 HHEDMM COC(=O)c1cc2cc([N-]S(=O)(=O)c3ccc(C#N)c(C(F)(F)F)c3)ccc2o1 ZINC000435160966 980689325 /nfs/dbraw/zinc/68/93/25/980689325.db2.gz OLEDBPBBMMTMLR-UHFFFAOYSA-N -1 1 424.356 3.911 20 30 HHEDMM Cc1c(C[S@](C)=O)cccc1[N-]S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000435169629 980695959 /nfs/dbraw/zinc/69/59/59/980695959.db2.gz XRGISAIBHURAPQ-SANMLTNESA-N -1 1 416.446 3.565 20 30 HHEDMM C=CCC[C@@H](NC(=O)Nc1ccc(OC)c([N-]S(C)(=O)=O)c1)c1ccccc1 ZINC000435596716 980954469 /nfs/dbraw/zinc/95/44/69/980954469.db2.gz IQGLDWJPQYVHIM-QGZVFWFLSA-N -1 1 403.504 3.896 20 30 HHEDMM C=C(C)[C@H]1OCC[C@@H]1CNc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1[N+](=O)[O-] ZINC000435600443 980956789 /nfs/dbraw/zinc/95/67/89/980956789.db2.gz BZJPXTKVMKCYKZ-FOIQADDNSA-N -1 1 417.487 3.789 20 30 HHEDMM C=C(C)[C@@H]1OCC[C@H]1C[N-]S(=O)(=O)c1cc(Cl)c(Br)cc1F ZINC000435600894 980956815 /nfs/dbraw/zinc/95/68/15/980956815.db2.gz HDQZZWKKUBHUAI-XPTSAGLGSA-N -1 1 412.708 3.501 20 30 HHEDMM Cc1oc(C#N)cc1C(=O)N(C)Cc1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000435700814 980991906 /nfs/dbraw/zinc/99/19/06/980991906.db2.gz LAHBRYOIVUJTGS-UHFFFAOYSA-N -1 1 409.467 3.533 20 30 HHEDMM Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCCC[C@H]3C)cc2C)ccc1C#N ZINC000435720276 981001364 /nfs/dbraw/zinc/00/13/64/981001364.db2.gz 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CC(=O)c1cccc(NC(=O)[C@@H](C#N)c2nc(=O)c3c4c(sc3[n-]2)CCCC4)c1 ZINC000505423784 1000763097 /nfs/dbraw/zinc/76/30/97/1000763097.db2.gz WOCYQGCSWSQXLK-HNNXBMFYSA-N -1 1 406.467 3.724 20 30 HHEDMM CC(=O)c1cccc(NC(=O)[C@H](C#N)c2nc(=O)c3c4c(sc3[n-]2)CCCC4)c1 ZINC000505423789 1000763149 /nfs/dbraw/zinc/76/31/49/1000763149.db2.gz WOCYQGCSWSQXLK-OAHLLOKOSA-N -1 1 406.467 3.724 20 30 HHEDMM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccc(C#N)cc3)ccc2C)c1 ZINC000495428466 1001009597 /nfs/dbraw/zinc/00/95/97/1001009597.db2.gz ZRVIEALOSFRICJ-UHFFFAOYSA-N -1 1 419.506 3.906 20 30 HHEDMM N#CCCn1cc(C(=O)CSc2nc([O-])cc(=O)n2C2CCCC2)c2ccccc21 ZINC000497454234 1001374292 /nfs/dbraw/zinc/37/42/92/1001374292.db2.gz UVJDYSVAXXHVJD-UHFFFAOYSA-N -1 1 422.510 3.907 20 30 HHEDMM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)N3CCC(C)(C#N)CC3)cc2)c1 ZINC000507842161 1002382214 /nfs/dbraw/zinc/38/22/14/1002382214.db2.gz VNIZQWPKFFWHBG-UHFFFAOYSA-N -1 1 411.527 3.870 20 30 HHEDMM CNc1ccc(C#N)cc1[N-]S(=O)(=O)c1ccc(Cl)c(Br)c1 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COc1cc(C(=O)N2CCN([C@@H](C#N)c3cccc(Cl)c3)CC2)cc(Cl)c1[O-] ZINC000473567358 994434700 /nfs/dbraw/zinc/43/47/00/994434700.db2.gz FPAGRMYARXCDOW-KRWDZBQOSA-N -1 1 420.296 3.730 20 30 HHEDMM N#CCc1ccccc1S(=O)(=O)[N-]c1ccc(C(=O)NCc2ccc(F)cc2)cc1 ZINC000475786131 996370172 /nfs/dbraw/zinc/37/01/72/996370172.db2.gz KYLDHVMQSDRCJJ-UHFFFAOYSA-N -1 1 423.469 3.623 20 30 HHEDMM Cc1ccc([N-]S(=O)(=O)c2ccccc2CC#N)cc1NC(=O)c1ccncc1 ZINC000475821858 996393529 /nfs/dbraw/zinc/39/35/29/996393529.db2.gz QBUOGKVYJWHZQQ-UHFFFAOYSA-N -1 1 406.467 3.509 20 30 HHEDMM C[C@@H]([N-]S(=O)(=O)c1cc(C#N)ccc1Cl)c1noc(-c2ccc(Cl)cc2)n1 ZINC000476348938 996771126 /nfs/dbraw/zinc/77/11/26/996771126.db2.gz SQQKOPUMBAHOOW-SNVBAGLBSA-N -1 1 423.281 3.955 20 30 HHEDMM CSc1[n-]c(=O)c(C(=O)NC[C@@H](c2cccc(Cl)c2)N2CCCC2)cc1C#N ZINC000476817217 997374617 /nfs/dbraw/zinc/37/46/17/997374617.db2.gz FDUVMQKXETZNFG-KRWDZBQOSA-N -1 1 416.934 3.601 20 30 HHEDMM COc1cc(S(=O)(=O)Nc2cccc(OCCCC#N)c2)c(Cl)cc1C(=O)[O-] ZINC000485269162 997663220 /nfs/dbraw/zinc/66/32/20/997663220.db2.gz IXFAZCPDADENHY-UHFFFAOYSA-N -1 1 424.862 3.530 20 30 HHEDMM Cc1c(C(=O)[O-])cccc1S(=O)(=O)Nc1ccccc1Oc1ncccc1C#N ZINC000477403442 998089104 /nfs/dbraw/zinc/08/91/04/998089104.db2.gz WAGUCLGDUNAWDU-UHFFFAOYSA-N -1 1 409.423 3.553 20 30 HHEDMM CC(C)CCc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[C@H](C)C#N)cc2)cc1 ZINC000485991558 998434784 /nfs/dbraw/zinc/43/47/84/998434784.db2.gz DLLRIWIOJSRCTH-MRXNPFEDSA-N -1 1 420.556 3.762 20 30 HHEDMM O=S(=O)([N-][C@H](c1ccc(F)cc1)C(F)(F)F)c1ccc(C(F)(F)F)nc1 ZINC000479107440 999297231 /nfs/dbraw/zinc/29/72/31/999297231.db2.gz KZYDFSXUJFFWII-GFCCVEGCSA-N -1 1 402.291 3.821 20 30 HHEDMM Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)NCc3cccc(C#N)c3)cc2)ccc1F ZINC000488120666 999382849 /nfs/dbraw/zinc/38/28/49/999382849.db2.gz QDJQSHFHEIDBQR-UHFFFAOYSA-N -1 1 423.469 3.737 20 30 HHEDMM C=CCNC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3c(cnn3C(C)C)c2)cc1 ZINC000489733450 999827260 /nfs/dbraw/zinc/82/72/60/999827260.db2.gz GRHCAULGQTXLBT-UHFFFAOYSA-N -1 1 413.503 3.726 20 30 HHEDMM Cc1ncc(S(=O)(=O)[N-][C@H](c2ccc(F)c(Cl)c2)C(F)(F)F)cc1C#N ZINC000489815484 999843174 /nfs/dbraw/zinc/84/31/74/999843174.db2.gz JJVMXJGFGPYFDG-CQSZACIVSA-N -1 1 407.776 3.636 20 30 HHEDMM C=C(C)CNC(=O)c1cccc([N-]S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000490024834 999880080 /nfs/dbraw/zinc/88/00/80/999880080.db2.gz ILKGCOBQMUOFIH-UHFFFAOYSA-N -1 1 409.305 3.556 20 30 HHEDMM COc1cc(C#N)ccc1S(=O)(=O)[N-]c1ccc2nc(-c3ccccc3)[nH]c2c1 ZINC000491800459 1000095210 /nfs/dbraw/zinc/09/52/10/1000095210.db2.gz BWNNTRCKJKOVIS-UHFFFAOYSA-N -1 1 404.451 3.911 20 30 HHEDMM CC[C@](C)(C#N)C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000504620463 1000296142 /nfs/dbraw/zinc/29/61/42/1000296142.db2.gz KTXOPGKYMAYNNA-LJQANCHMSA-N -1 1 416.459 3.582 20 30 HHEDMM COC(=O)CCSCc1cccc([N-]S(=O)(=O)c2ccc(C#N)c(Cl)c2)c1 ZINC000504979380 1000484557 /nfs/dbraw/zinc/48/45/57/1000484557.db2.gz NVAQKSLMVAXFBK-UHFFFAOYSA-N -1 1 424.931 3.809 20 30 HHEDMM N#CCCN(CC1CC1)C(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1 ZINC000505206560 1000618517 /nfs/dbraw/zinc/61/85/17/1000618517.db2.gz AMQDZZLAHKVEPK-UHFFFAOYSA-N -1 1 419.453 3.531 20 30 HHEDMM COc1cc(C#N)ccc1S(=O)(=O)[N-][C@H](c1c[nH]c2ccccc21)C(F)(F)F ZINC000508128055 1002658519 /nfs/dbraw/zinc/65/85/19/1002658519.db2.gz LWCQQKWOUKHQGB-QGZVFWFLSA-N -1 1 409.389 3.630 20 30 HHEDMM Cc1nc(-c2cccnc2)[n-]c(=O)c1CCC(=O)N(Cc1ccc(C#N)cc1)C1CC1 ZINC000509447721 1003868525 /nfs/dbraw/zinc/86/85/25/1003868525.db2.gz CXOSZBFLSBRFHM-UHFFFAOYSA-N -1 1 413.481 3.548 20 30 HHEDMM Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1cc(Cl)ccc1N1CCSCC1 ZINC000513432053 1004963625 /nfs/dbraw/zinc/96/36/25/1004963625.db2.gz NLQKWWAEDVTPBB-UHFFFAOYSA-N -1 1 407.948 3.874 20 30 HHEDMM COC(=O)CCc1c(C)nn(-c2ccc(C([O-])=C(C#N)c3nc(C)cs3)cc2)c1C ZINC000513649015 1005065893 /nfs/dbraw/zinc/06/58/93/1005065893.db2.gz UOIMKBKMZHJGBN-LJQANCHMSA-N -1 1 422.510 3.850 20 30 HHEDMM C[C@H](Oc1ccccc1C#N)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000502647726 1005159120 /nfs/dbraw/zinc/15/91/20/1005159120.db2.gz AVCPUNXVLHGSGJ-INIZCTEOSA-N -1 1 421.478 3.765 20 30 HHEDMM C=CCNC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(Oc3cccnc3)c(C)c2)c1 ZINC000511696198 1005280956 /nfs/dbraw/zinc/28/09/56/1005280956.db2.gz UWKRNNHBMRRYEM-UHFFFAOYSA-N -1 1 423.494 3.899 20 30 HHEDMM Cc1ccc(NC(=O)c2ccc(C#N)c(C)n2)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000514168809 1005297190 /nfs/dbraw/zinc/29/71/90/1005297190.db2.gz BLOFMIGPKCMAGB-UHFFFAOYSA-N -1 1 406.467 3.623 20 30 HHEDMM Cc1ccc(-c2noc([C@H](C)[N-]S(=O)(=O)c3ccc(C#N)cc3Cl)n2)cc1F ZINC000503729980 1005486501 /nfs/dbraw/zinc/48/65/01/1005486501.db2.gz DZTVFUNIBXHROP-NSHDSACASA-N -1 1 420.853 3.749 20 30 HHEDMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)NCC#Cc2ccccc2)cc1 ZINC000514491848 1006004021 /nfs/dbraw/zinc/00/40/21/1006004021.db2.gz ZJGNFZRBTJEKBL-UHFFFAOYSA-N -1 1 404.491 3.577 20 30 HHEDMM CC1CC(C#N)(C(=O)Nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2[O-])C1 ZINC000538873474 1007153067 /nfs/dbraw/zinc/15/30/67/1007153067.db2.gz ULBIHCBGRRKGAG-UHFFFAOYSA-N -1 1 419.890 3.725 20 30 HHEDMM Cc1ccc(F)cc1S(=O)(=O)[N-]c1cccc(C(=O)N(C[C@H](C)C#N)C2CC2)c1 ZINC000533150538 1007489111 /nfs/dbraw/zinc/48/91/11/1007489111.db2.gz HGGWAQZONUOPMR-CQSZACIVSA-N -1 1 415.490 3.699 20 30 HHEDMM N#Cc1c(Cl)cccc1Oc1cccc(C(=O)N2CCC[C@@H](c3nn[n-]n3)C2)c1 ZINC000539325281 1007624035 /nfs/dbraw/zinc/62/40/35/1007624035.db2.gz GYOCXFGHTQLXHI-CQSZACIVSA-N -1 1 408.849 3.537 20 30 HHEDMM N#Cc1cc(Cl)ccc1Oc1cccc(C(=O)N2CCC[C@H](c3nn[n-]n3)C2)c1 ZINC000540425688 1008428473 /nfs/dbraw/zinc/42/84/73/1008428473.db2.gz BSVVHXWUBNEOAI-AWEZNQCLSA-N -1 1 408.849 3.537 20 30 HHEDMM N#CCC[C@H](NC(=O)c1ccc(I)c([O-])c1)c1ccccc1 ZINC000545460051 1008571508 /nfs/dbraw/zinc/57/15/08/1008571508.db2.gz LNNZTNXZQRKGFM-HNNXBMFYSA-N -1 1 406.223 3.772 20 30 HHEDMM C[C@@H](C#N)CSc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000519397705 1008785947 /nfs/dbraw/zinc/78/59/47/1008785947.db2.gz QUFALFRNAUUVMX-AWEZNQCLSA-N -1 1 404.513 3.900 20 30 HHEDMM CC[C@H](CC#N)NC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2cccc(Cl)c2)c1 ZINC000545155779 1010654237 /nfs/dbraw/zinc/65/42/37/1010654237.db2.gz DCGRMFJFCGUKFJ-MRXNPFEDSA-N -1 1 405.907 3.871 20 30 HHEDMM Cc1cccn2c(=O)c(C([O-])=C(C#N)c3nc(-c4c(F)cccc4F)cs3)cnc12 ZINC000536932964 1012223033 /nfs/dbraw/zinc/22/30/33/1012223033.db2.gz DGSZVJSAZNKTRD-LBPRGKRZSA-N -1 1 422.416 3.895 20 30 HHEDMM C=CC[C@@H](C)NC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(Br)cc2)c1 ZINC000523961912 1012706410 /nfs/dbraw/zinc/70/64/10/1012706410.db2.gz MVDVKMBWFVLIDR-CYBMUJFWSA-N -1 1 423.332 3.944 20 30 HHEDMM N#Cc1cccc(C2(NC(=O)c3ccc([N-]S(=O)(=O)c4ccccc4)cc3)CC2)c1 ZINC000552815338 1012823231 /nfs/dbraw/zinc/82/32/31/1012823231.db2.gz MJFYTQOUZAZIMB-UHFFFAOYSA-N -1 1 417.490 3.778 20 30 HHEDMM C[C@H]1CCC[C@@](C#N)(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)C1 ZINC000524194891 1013001377 /nfs/dbraw/zinc/00/13/77/1013001377.db2.gz LZQNGRQIHWTDNQ-YCRPNKLZSA-N -1 1 415.490 3.829 20 30 HHEDMM C=CCn1c(CCc2ccco2)nnc1N1CCC(C(=O)c2ccc([O-])cc2)CC1 ZINC000669809899 1071987048 /nfs/dbraw/zinc/98/70/48/1071987048.db2.gz ARQMSZHFLXAKPJ-UHFFFAOYSA-N -1 1 406.486 3.647 20 30 HHEDMM N#CCOc1cccc(CC(=O)Nc2cccc(S(=O)(=O)[N-]c3ccccc3)c2)c1 ZINC000760378326 1072306299 /nfs/dbraw/zinc/30/62/99/1072306299.db2.gz UDQVQDLLNLJXKT-UHFFFAOYSA-N -1 1 421.478 3.571 20 30 HHEDMM N#CCc1ccnc(NC(=O)c2c[n-]c3c(Cl)cc(Br)cc3c2=O)c1 ZINC000571596336 1072674914 /nfs/dbraw/zinc/67/49/14/1072674914.db2.gz KHZGYVAPVWAVNE-UHFFFAOYSA-N -1 1 417.650 3.657 20 30 HHEDMM N#Cc1cc([O-])cc(C(=O)N2CCC[C@@H](c3nc(-c4ccc(Cl)cc4)no3)C2)c1 ZINC000589175158 1073456876 /nfs/dbraw/zinc/45/68/76/1073456876.db2.gz DPGRPBBUVBRTKC-OAHLLOKOSA-N -1 1 408.845 3.987 20 30 HHEDMM C=CC1CCN(C(=O)c2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2)CC1 ZINC000600418097 1073864299 /nfs/dbraw/zinc/86/42/99/1073864299.db2.gz ZVZZEYUPRJUQMK-UHFFFAOYSA-N -1 1 400.500 3.534 20 30 HHEDMM C=CC1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2)CC1 ZINC000600418975 1073865779 /nfs/dbraw/zinc/86/57/79/1073865779.db2.gz JIYVMFFZJWBRAE-UHFFFAOYSA-N -1 1 406.454 3.804 20 30 HHEDMM Cc1ccc(N(CCC#N)C(=O)c2ccc(I)c([O-])c2)cc1 ZINC000760859046 1074475120 /nfs/dbraw/zinc/47/51/20/1074475120.db2.gz KORODGPTMMYSHD-UHFFFAOYSA-N -1 1 406.223 3.866 20 30 HHEDMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)OCc2ccnc(C#N)c2)c1 ZINC000761243588 1075722616 /nfs/dbraw/zinc/72/26/16/1075722616.db2.gz JJTSXPCDUWUVAU-UHFFFAOYSA-N -1 1 421.478 3.728 20 30 HHEDMM C=CCOc1ccccc1CNC(=O)CCn1c(=S)[n-]nc1-c1cccs1 ZINC000303452477 971754045 /nfs/dbraw/zinc/75/40/45/971754045.db2.gz IZSHECWVMZKSGZ-UHFFFAOYSA-N -1 1 400.529 3.940 20 30 HHEDMM Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)N[C@@]3(C#N)CCC[C@@H](C)C3)c2)cc1 ZINC000303635650 971915870 /nfs/dbraw/zinc/91/58/70/971915870.db2.gz GRBFJTGAVPQCPU-VGSWGCGISA-N -1 1 411.527 3.998 20 30 HHEDMM C=CCN(CC=C)C(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCCO3)cc1 ZINC000537836322 1013398159 /nfs/dbraw/zinc/39/81/59/1013398159.db2.gz CJWRNJCJMWSVBU-UHFFFAOYSA-N -1 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Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1C(=O)NCC(C)(C)CCC#N ZINC000553751061 1013588577 /nfs/dbraw/zinc/58/85/77/1013588577.db2.gz QUKASLDBXTZYHZ-UHFFFAOYSA-N -1 1 417.506 3.995 20 30 HHEDMM Cc1ccc(C(=O)N2C[C@H](C)C[C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000055642620 965985271 /nfs/dbraw/zinc/98/52/71/965985271.db2.gz IAZMWRJDBGJILO-HZPDHXFCSA-N -1 1 411.527 3.786 20 30 HHEDMM C[C@@H](NC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)c1ccc(C#N)cc1 ZINC000031434914 966015875 /nfs/dbraw/zinc/01/58/75/966015875.db2.gz SNCJVQRDQNNJON-OAHLLOKOSA-N -1 1 423.469 3.989 20 30 HHEDMM N#CC(=C([O-])c1ccc(Oc2cccnc2)cc1)c1nc(N)nc(Nc2ccccc2)n1 ZINC000064670438 967266212 /nfs/dbraw/zinc/26/62/12/967266212.db2.gz CQXGDADWGSVSHS-LJQANCHMSA-N -1 1 423.436 3.875 20 30 HHEDMM N#Cc1ccc(CSc2nnc([N-]C(=O)c3cn(-c4ccccc4)nn3)s2)cc1 ZINC000046129088 967670886 /nfs/dbraw/zinc/67/08/86/967670886.db2.gz RUUKJVKXARTFBU-UHFFFAOYSA-N -1 1 419.495 3.535 20 30 HHEDMM Cn1c(=S)[n-]nc1[C@@H]1CCCN(C(=O)c2occc2COc2cccc(C#N)c2)C1 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N#Cc1cccc(COc2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)c1 ZINC000442327973 984829171 /nfs/dbraw/zinc/82/91/71/984829171.db2.gz ADJVONJQTBEMEW-UHFFFAOYSA-N -1 1 409.423 3.846 20 30 HHEDMM Cc1cccc2nc(C(C#N)=C([O-])c3nn(-c4cccc(Cl)c4)c(C)cc3=O)[nH]c21 ZINC000442734856 985193241 /nfs/dbraw/zinc/19/32/41/985193241.db2.gz WBWYUFWJJOVRJD-MRXNPFEDSA-N -1 1 417.856 3.869 20 30 HHEDMM COc1ccc(C[C@H](NC(=O)c2ccc(C#N)c([O-])c2)c2ccccc2)cc1OC ZINC000442955779 985300594 /nfs/dbraw/zinc/30/05/94/985300594.db2.gz YPVDDAZBDGXJHF-FQEVSTJZSA-N -1 1 402.450 3.995 20 30 HHEDMM COc1ccccc1[C@H]([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)c1ccccc1 ZINC000443071094 985362213 /nfs/dbraw/zinc/36/22/13/985362213.db2.gz SDDAUFOXTCSLCA-OAQYLSRUSA-N -1 1 423.450 3.543 20 30 HHEDMM COc1ccc2oc([C@H](C)[N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3C#N)c(C)c2c1 ZINC000443075094 985363864 /nfs/dbraw/zinc/36/38/64/985363864.db2.gz IUFSLGSUQKSBGB-LBPRGKRZSA-N -1 1 415.427 3.569 20 30 HHEDMM N#Cc1ccc(C(=O)NCC2(c3cccc(C(F)(F)F)c3)CCOCC2)cc1[O-] ZINC000443335142 985502229 /nfs/dbraw/zinc/50/22/29/985502229.db2.gz OHJGHJTZFXNAPF-UHFFFAOYSA-N -1 1 404.388 3.761 20 30 HHEDMM N#Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)c2)[nH]1 ZINC000443395453 985549673 /nfs/dbraw/zinc/54/96/73/985549673.db2.gz UHAVADKTKSLDGU-UHFFFAOYSA-N -1 1 400.847 3.593 20 30 HHEDMM Cc1cc(C)c([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cc(Br)cc(C#N)c1 ZINC000463436462 986412454 /nfs/dbraw/zinc/41/24/54/986412454.db2.gz AJRVGTSWBRBGRK-UHFFFAOYSA-N -1 1 410.249 3.647 20 30 HHEDMM N#Cc1ccc(C2(C(=O)Nc3ccc(C(=O)NC4CCCCC4)c([O-])c3)CC2)cc1 ZINC000444396436 986574541 /nfs/dbraw/zinc/57/45/41/986574541.db2.gz YEZRSHXVGSEEFN-UHFFFAOYSA-N -1 1 403.482 3.997 20 30 HHEDMM C=CCC[C@H](NC(=O)N1CCC(c2nc(C(=O)OCC)n[n-]2)CC1)c1ccccc1 ZINC000445223324 987286776 /nfs/dbraw/zinc/28/67/76/987286776.db2.gz LLKHHQIXYROWSJ-SFHVURJKSA-N -1 1 411.506 3.578 20 30 HHEDMM Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NCc3cc(C#N)ccc3F)cc2)cc1 ZINC000464049861 988172196 /nfs/dbraw/zinc/17/21/96/988172196.db2.gz LUDLNSJVYWEWSS-UHFFFAOYSA-N -1 1 423.469 3.737 20 30 HHEDMM Cc1cc(-c2noc([C@@H](C)[N-]S(=O)(=O)c3ccc(Cl)c(C#N)c3)n2)ccc1F ZINC000471870854 990043213 /nfs/dbraw/zinc/04/32/13/990043213.db2.gz NWOIKWUHMVVPRI-LLVKDONJSA-N -1 1 420.853 3.749 20 30 HHEDMM CCCNc1ccc(C#N)cc1[N-]S(=O)(=O)c1ccc(-n2cc(C)cn2)c(F)c1 ZINC000466280398 991526471 /nfs/dbraw/zinc/52/64/71/991526471.db2.gz KSAFIYOXDQKNBX-UHFFFAOYSA-N -1 1 413.478 3.814 20 30 HHEDMM C=CCOc1cccc([N-]S(=O)(=O)c2ccc(OC[C@H]3CCOC3)c(F)c2)c1 ZINC000466969303 992281091 /nfs/dbraw/zinc/28/10/91/992281091.db2.gz MVHQWALNGXNFEO-HNNXBMFYSA-N -1 1 407.463 3.607 20 30 HHEDMM N#Cc1ccc([N-]S(=O)(=O)c2ccc(OC[C@@H]3CCOC3)c(F)c2)cc1Cl ZINC000467012762 992320182 /nfs/dbraw/zinc/32/01/82/992320182.db2.gz FNMUWMUSGGLLCW-GFCCVEGCSA-N -1 1 410.854 3.567 20 30 HHEDMM COC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2S[C@@H](C)CC#N)ccc1C ZINC000467072831 992378794 /nfs/dbraw/zinc/37/87/94/992378794.db2.gz 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