smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1ncc2c1[n-]cc(C(=O)N1CCC[C@@]3(CCCCO3)[C@@H]1C#N)c2=O ZINC000377277490 791432879 /nfs/dbraw/zinc/43/28/79/791432879.db2.gz MLEACAPZTTZCCA-KSSFIOAISA-N -1 1 355.398 1.741 20 30 FDEDMM N#Cc1ccc(OCC(=O)N2CCC[C@@H](C[N-]C(=O)C(F)(F)F)C2)cc1 ZINC000290321384 792467947 /nfs/dbraw/zinc/46/79/47/792467947.db2.gz IJAZKSIDICXANG-ZDUSSCGKSA-N -1 1 369.343 1.854 20 30 FDEDMM Cc1ccc(O)c(C=N[N-]S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)n1 ZINC000728781136 795438563 /nfs/dbraw/zinc/43/85/63/795438563.db2.gz MUIRCHCDSXJHQR-UHFFFAOYSA-N -1 1 350.356 1.457 20 30 FDEDMM CC(C)(C)OC(=O)C[C@@](C)(C#N)C(=O)N1CCC[C@@H](c2n[n-]c(=O)o2)C1 ZINC000425296090 815948887 /nfs/dbraw/zinc/94/88/87/815948887.db2.gz GLWLCOUOVMMCSW-DIFFPNOSSA-N -1 1 364.402 1.743 20 30 FDEDMM Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@@H](C)CO)cc2)ccc1C#N ZINC000435723736 816161783 /nfs/dbraw/zinc/16/17/83/816161783.db2.gz QHRPPRPBSINHID-ZDUSSCGKSA-N -1 1 373.434 1.778 20 30 FDEDMM COCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C#N)c([O-])c1 ZINC000443044500 821352936 /nfs/dbraw/zinc/35/29/36/821352936.db2.gz CCWNEZHYLIGWKC-KRWDZBQOSA-N -1 1 367.405 1.368 20 30 FDEDMM C[C@@H]([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)c1nnc2ccccn21 ZINC000443092134 821362629 /nfs/dbraw/zinc/36/26/29/821362629.db2.gz GITOHLKKWPOZBH-SNVBAGLBSA-N -1 1 372.366 1.549 20 30 FDEDMM N#C[C@]1(NC(=O)CNC(=O)c2ncccc2[O-])CCc2ccccc2C1 ZINC000474657750 824249979 /nfs/dbraw/zinc/24/99/79/824249979.db2.gz GGTWZWMZYBKFSR-IBGZPJMESA-N -1 1 350.378 1.084 20 30 FDEDMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N[C@@]1(C)CCCOC1 ZINC000329191246 824659932 /nfs/dbraw/zinc/65/99/32/824659932.db2.gz SGAYNMSELJTNBQ-SFHVURJKSA-N -1 1 364.446 1.785 20 30 FDEDMM C=C(C)C[C@H](NC(C)=O)C(=O)Nc1ccc(OC)c([N-]S(C)(=O)=O)c1 ZINC000665965092 830146860 /nfs/dbraw/zinc/14/68/60/830146860.db2.gz DPFSKIFPMBLZGO-AWEZNQCLSA-N -1 1 369.443 1.476 20 30 FDEDMM CCCCCCn1cc(S(=O)(=O)[N-][C@@H](C#N)CCC)c(=O)[nH]c1=O ZINC000760160914 831904980 /nfs/dbraw/zinc/90/49/80/831904980.db2.gz SEHFIURHNUCAJC-GFCCVEGCSA-N -1 1 356.448 1.500 20 30 FDEDMM COc1c(=O)[n-]c(=O)[nH]c1C(=O)NCC#Cc1ccc(C(F)(F)F)cc1 ZINC000477364215 842546601 /nfs/dbraw/zinc/54/66/01/842546601.db2.gz GUDQEIMQFFXMCD-UHFFFAOYSA-N -1 1 367.283 1.697 20 30 FDEDMM COC(=O)[C@H](C)Oc1ccccc1C=CC(=O)c1c([O-])cc(C)oc1=O ZINC000899336014 846081929 /nfs/dbraw/zinc/08/19/29/846081929.db2.gz ONXGBCABTQVDFQ-VMDIRFCGSA-N -1 1 358.346 1.855 20 30 FDEDMM C#CCN(C1CCN(C)CC1)S(=O)(=O)c1cc(C)cc(C(=O)[O-])c1F ZINC000907106577 853798207 /nfs/dbraw/zinc/79/82/07/853798207.db2.gz VQIGMPCGOJHELD-UHFFFAOYSA-N -1 1 368.430 1.550 20 30 FDEDMM COCCO[C@]12CCC[C@@]1([N-]S(=O)(=O)CC1(C#N)CCCC1)CCO2 ZINC000908047561 854954296 /nfs/dbraw/zinc/95/42/96/854954296.db2.gz LEOONZZIRCMKJF-IAGOWNOFSA-N -1 1 372.487 1.692 20 30 FDEDMM C=C(Cl)C[C@H](NC(=O)c1cccc(CN2CCN(C)CC2)c1)C(=O)[O-] ZINC000910266105 857011814 /nfs/dbraw/zinc/01/18/14/857011814.db2.gz JSWJXUYRPCFMPG-INIZCTEOSA-N -1 1 365.861 1.760 20 30 FDEDMM C=CCCC[C@@H](NC(=O)c1ccc(CN2CCN(C)CC2)cc1)C(=O)[O-] ZINC000910916321 857904252 /nfs/dbraw/zinc/90/42/52/857904252.db2.gz VBYWGUHSHJHAEU-GOSISDBHSA-N -1 1 359.470 1.973 20 30 FDEDMM N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)NC3CC3)ccc2[O-])cc1O ZINC000443113132 867982009 /nfs/dbraw/zinc/98/20/09/867982009.db2.gz SNANIANHOSRNPJ-UHFFFAOYSA-N -1 1 373.390 1.662 20 30 FDEDMM C#Cc1cccc([N-]S(=O)(=O)c2ccc(C(=O)N3CCOCC3)cc2)c1 ZINC000032589740 877343819 /nfs/dbraw/zinc/34/38/19/877343819.db2.gz ADXUMBGYUNMGSU-UHFFFAOYSA-N -1 1 370.430 1.941 20 30 FDEDMM C#Cc1cncc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3C(=O)c2ncccc2[O-])c1 ZINC001005972805 888301036 /nfs/dbraw/zinc/30/10/36/888301036.db2.gz ZXNPIAARLYSBJN-OAGGEKHMSA-N -1 1 362.389 1.339 20 30 FDEDMM N#Cc1cc(F)ccc1S(=O)(=O)[N-][C@H]([C@H]1CCOC1)C(F)(F)F ZINC000921861474 892136770 /nfs/dbraw/zinc/13/67/70/892136770.db2.gz JVSUHMWKOFQHJU-QPUJVOFHSA-N -1 1 352.309 1.943 20 30 FDEDMM N#C[C@@H]1CN(C(=O)c2ccc(Br)c([O-])c2)CCN1C1CC1 ZINC000764233064 904125399 /nfs/dbraw/zinc/12/53/99/904125399.db2.gz KATBSSFFKXHFCL-GFCCVEGCSA-N -1 1 350.216 1.967 20 30 FDEDMM COCCOc1ccc(C=NN=C2[N-]S(=O)(=O)c3ccccc32)cc1 ZINC000730463059 916839325 /nfs/dbraw/zinc/83/93/25/916839325.db2.gz XOXNWIKQDKGALF-UHFFFAOYSA-N -1 1 359.407 1.784 20 30 FDEDMM CCN(CCO)c1ccc(C=NNc2nc3[nH][n-]cc-3c(=O)n2)c(C)c1 ZINC000731154316 917797799 /nfs/dbraw/zinc/79/77/99/917797799.db2.gz FZYNXXUDDQHYDI-UHFFFAOYSA-N -1 1 355.402 1.005 20 30 FDEDMM COc1ccc(C=NNc2nc3[nH][n-]cc-3c(=O)n2)cc1OCC(C)C ZINC000731154719 917798063 /nfs/dbraw/zinc/79/80/63/917798063.db2.gz ZLVNSHXRTLMBLG-UHFFFAOYSA-N -1 1 356.386 1.921 20 30 FDEDMM C#CCOc1cccc([N-]S(=O)(=O)c2cccc(-c3nnnn3C)c2)c1 ZINC000742030035 925912350 /nfs/dbraw/zinc/91/23/50/925912350.db2.gz RKJJEAFNDSOTIH-UHFFFAOYSA-N -1 1 369.406 1.690 20 30 FDEDMM O=c1cn[n-]c(=S)n1N=CC1=Cc2cc(Br)ccc2OC1 ZINC000766483144 928094908 /nfs/dbraw/zinc/09/49/08/928094908.db2.gz TYUNXNDXTAEJOB-UHFFFAOYSA-N -1 1 365.212 1.999 20 30 FDEDMM C#C[C@@H](C)[N-]S(=O)(=O)c1cc(C(=O)OC)cc(F)c1Br ZINC000770362468 929973514 /nfs/dbraw/zinc/97/35/14/929973514.db2.gz VNWFQNFIHNXEDK-SSDOTTSWSA-N -1 1 364.192 1.675 20 30 FDEDMM N#Cc1ccc(C(=O)NCCNS(=O)(=O)Cc2ccccc2)cc1[O-] ZINC000785518056 931431148 /nfs/dbraw/zinc/43/11/48/931431148.db2.gz NDNKVSOGBDBFRH-UHFFFAOYSA-N -1 1 359.407 1.113 20 30 FDEDMM CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2ccc(C#N)c([O-])c2)[C@@H](C#N)C1 ZINC000785633375 931534406 /nfs/dbraw/zinc/53/44/06/931534406.db2.gz PXEWFHPHCLLZQH-KBPBESRZSA-N -1 1 356.382 1.753 20 30 FDEDMM CC(C)(C)OC(=O)NC[C@H]1CN(C(=O)c2ccc(C#N)c([O-])c2)CCO1 ZINC000785635061 931536406 /nfs/dbraw/zinc/53/64/06/931536406.db2.gz RAAZEXLKTMUWNX-AWEZNQCLSA-N -1 1 361.398 1.630 20 30 FDEDMM C[C@@H](C#N)C[N-]S(=O)(=O)c1cc(Br)c(F)cc1[N+](=O)[O-] ZINC000787923065 932469380 /nfs/dbraw/zinc/46/93/80/932469380.db2.gz VFXJVIPMBVIUPY-LURJTMIESA-N -1 1 366.168 1.934 20 30 FDEDMM N#Cc1ccc(CS(=O)(=O)CC(=O)Nc2nc(Cl)ccc2[O-])cc1 ZINC000789930632 933246698 /nfs/dbraw/zinc/24/66/98/933246698.db2.gz XONATWDZFQDNTG-UHFFFAOYSA-N -1 1 365.798 1.866 20 30 FDEDMM CC(C)(C#N)CS(=O)(=O)[N-]C[C@](O)(c1ccccc1)C(F)(F)F ZINC000790025917 933326837 /nfs/dbraw/zinc/32/68/37/933326837.db2.gz IRSSNXDGHWJVQG-ZDUSSCGKSA-N -1 1 350.362 1.906 20 30 FDEDMM N#Cc1ccc(C(=O)N2CCCC[C@H]2COC(=O)N[C@@H]2CCOC2)cc1[O-] ZINC000804636565 938505533 /nfs/dbraw/zinc/50/55/33/938505533.db2.gz BJPGVYDBIWUWSP-CVEARBPZSA-N -1 1 373.409 1.774 20 30 FDEDMM N#Cc1ccc(C(=O)N2CCCC[C@H]2COC(=O)N[C@H]2CCOC2)cc1[O-] ZINC000804636566 938505582 /nfs/dbraw/zinc/50/55/82/938505582.db2.gz BJPGVYDBIWUWSP-HOTGVXAUSA-N -1 1 373.409 1.774 20 30 FDEDMM C=CCN1C(=O)N[C@@H](c2ccc(-c3nnn[n-]3)o2)C(C(=O)OCC)=C1C ZINC000819750321 945278893 /nfs/dbraw/zinc/27/88/93/945278893.db2.gz CSIWMIYNZWEXQD-ZDUSSCGKSA-N -1 1 358.358 1.549 20 30 FDEDMM C=CCN1C(=O)N[C@@H](c2ccc(-c3nn[n-]n3)o2)C(C(=O)OCC)=C1C ZINC000819750321 945278902 /nfs/dbraw/zinc/27/89/02/945278902.db2.gz CSIWMIYNZWEXQD-ZDUSSCGKSA-N -1 1 358.358 1.549 20 30 FDEDMM C#C[C@@H](NC(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O)C(C)(C)C ZINC000807878876 940491968 /nfs/dbraw/zinc/49/19/68/940491968.db2.gz GOXQTWUHRCVULM-OAHLLOKOSA-N -1 1 360.458 1.424 20 30 FDEDMM N#Cc1ccc(S(=O)(=O)NCC(=O)Nc2nc(Cl)ccc2[O-])cc1 ZINC000811395340 941127592 /nfs/dbraw/zinc/12/75/92/941127592.db2.gz CHQPHNDWASVWBH-UHFFFAOYSA-N -1 1 366.786 1.229 20 30 FDEDMM C=C(Br)CNC(=O)N1CCC[C@@H](C[N-]C(=O)C(F)(F)F)C1 ZINC000811867498 941169270 /nfs/dbraw/zinc/16/92/70/941169270.db2.gz NQTVAOSMKNTEKG-VIFPVBQESA-N -1 1 372.185 1.995 20 30 FDEDMM COc1ccc2c(c1OC)OCC2=NN=C1[N-]S(=O)(=O)c2ccccc21 ZINC000814798376 941721722 /nfs/dbraw/zinc/72/17/22/941721722.db2.gz DDFVTCLWSLVIKU-UHFFFAOYSA-N -1 1 373.390 1.539 20 30 FDEDMM COCc1cnc(C=N[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])s1 ZINC000814865247 941733075 /nfs/dbraw/zinc/73/30/75/941733075.db2.gz PGYZVKQQPZFASM-UHFFFAOYSA-N -1 1 356.385 1.510 20 30 FDEDMM CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@@H]2CCCN(O)C2=O)c([O-])c1 ZINC000816758052 942338148 /nfs/dbraw/zinc/33/81/48/942338148.db2.gz HTSHDYBZNRHFOS-GFCCVEGCSA-N -1 1 365.386 1.849 20 30 FDEDMM C[C@H](CN(C)C(=O)[C@H](CCCC#N)NC(=O)OC(C)(C)C)c1nn[n-]n1 ZINC000819495076 943593991 /nfs/dbraw/zinc/59/39/91/943593991.db2.gz YZAWKZKMHAJGLN-NEPJUHHUSA-N -1 1 365.438 1.349 20 30 FDEDMM CC(C)(C)c1ccc(NC(=O)Cn2cnc(C#N)c2-c2nn[n-]n2)cc1 ZINC000824135423 946598659 /nfs/dbraw/zinc/59/86/59/946598659.db2.gz FFNHSXWDBXWHFU-UHFFFAOYSA-N -1 1 350.386 1.871 20 30 FDEDMM C#CCCCC(=O)NC[C@H]1CCCCCN1c1ccnc(-c2nn[n-]n2)n1 ZINC001573282914 946702612 /nfs/dbraw/zinc/70/26/12/946702612.db2.gz CWXPNPHZVCORQO-CQSZACIVSA-N -1 1 368.445 1.325 20 30 FDEDMM C#CCCCCC(=O)NC[C@H](C)N(C)c1cc(-c2nnn[n-]2)nc(CC)n1 ZINC001573283359 946711967 /nfs/dbraw/zinc/71/19/67/946711967.db2.gz HVOGMIWBTDZXLI-ZDUSSCGKSA-N -1 1 370.461 1.354 20 30 FDEDMM C#CCCCCC(=O)NC[C@H](C)N(C)c1cc(-c2nn[n-]n2)nc(CC)n1 ZINC001573283359 946711976 /nfs/dbraw/zinc/71/19/76/946711976.db2.gz HVOGMIWBTDZXLI-ZDUSSCGKSA-N -1 1 370.461 1.354 20 30 FDEDMM C#CCCCCC(=O)N[C@H]1C[C@H](CNc2nc(C)cc(-c3nnn[n-]3)n2)C1 ZINC001573283402 946715550 /nfs/dbraw/zinc/71/55/50/946715550.db2.gz SQHBNMFDSVAVCF-HDJSIYSDSA-N -1 1 368.445 1.465 20 30 FDEDMM C#CCCCCC(=O)N[C@H]1C[C@H](CNc2nc(C)cc(-c3nn[n-]n3)n2)C1 ZINC001573283402 946715553 /nfs/dbraw/zinc/71/55/53/946715553.db2.gz SQHBNMFDSVAVCF-HDJSIYSDSA-N -1 1 368.445 1.465 20 30 FDEDMM C#CCCCC(=O)NCC[C@@H](Nc1nc(C)cc(-c2nnn[n-]2)n1)C(C)C ZINC001573284103 946735565 /nfs/dbraw/zinc/73/55/65/946735565.db2.gz RJOJYFLXQVABNM-CQSZACIVSA-N -1 1 370.461 1.711 20 30 FDEDMM C#CCCCC(=O)NCC[C@@H](Nc1nc(C)cc(-c2nn[n-]n2)n1)C(C)C ZINC001573284103 946735570 /nfs/dbraw/zinc/73/55/70/946735570.db2.gz RJOJYFLXQVABNM-CQSZACIVSA-N -1 1 370.461 1.711 20 30 FDEDMM C#Cc1ccc(C(=O)N[C@@H]2CCCN(c3ccc(-c4nnn[n-]4)nn3)C2)cc1 ZINC001573288136 946858513 /nfs/dbraw/zinc/85/85/13/946858513.db2.gz OLSVMXPLLMIUCN-OAHLLOKOSA-N -1 1 374.408 1.037 20 30 FDEDMM C#Cc1ccc(C(=O)N[C@@H]2CCCN(c3ccc(-c4nn[n-]n4)nn3)C2)cc1 ZINC001573288136 946858523 /nfs/dbraw/zinc/85/85/23/946858523.db2.gz OLSVMXPLLMIUCN-OAHLLOKOSA-N -1 1 374.408 1.037 20 30 FDEDMM C#Cc1cccc(CNS(=O)(=O)c2ccc(F)cc2-c2nn[n-]n2)c1 ZINC001573290831 946913208 /nfs/dbraw/zinc/91/32/08/946913208.db2.gz QQGPUNXQPLLZTA-UHFFFAOYSA-N -1 1 357.370 1.466 20 30 FDEDMM C=C(C)C(C)(C)C(=O)N1CCCN(c2ccc(-c3nnn[n-]3)nn2)CC1 ZINC001573292929 946942274 /nfs/dbraw/zinc/94/22/74/946942274.db2.gz HJGPZYMYJRVNEY-UHFFFAOYSA-N -1 1 356.434 1.298 20 30 FDEDMM C=C(C)C(C)(C)C(=O)N1CCCN(c2ccc(-c3nn[n-]n3)nn2)CC1 ZINC001573292929 946942282 /nfs/dbraw/zinc/94/22/82/946942282.db2.gz HJGPZYMYJRVNEY-UHFFFAOYSA-N -1 1 356.434 1.298 20 30 FDEDMM C=C(C)C(C)(C)C(=O)NCC1(Nc2nc(C)cc(-c3nnn[n-]3)n2)CC1 ZINC001573292987 946945197 /nfs/dbraw/zinc/94/51/97/946945197.db2.gz IFWJZAWVMSOHLR-UHFFFAOYSA-N -1 1 356.434 1.628 20 30 FDEDMM C=C(C)C(C)(C)C(=O)NCC1(Nc2nc(C)cc(-c3nn[n-]n3)n2)CC1 ZINC001573292987 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FDEDMM C#CCSCCNC(=O)c1c(C)oc(-n2cccc2)c1-c1nnn[n-]1 ZINC000735388342 598849012 /nfs/dbraw/zinc/84/90/12/598849012.db2.gz ZOGCFQYSLJSOAQ-UHFFFAOYSA-N -1 1 356.411 1.655 20 30 FDEDMM C#CCSCCNC(=O)c1c(C)oc(-n2cccc2)c1-c1nn[n-]n1 ZINC000735388342 598849014 /nfs/dbraw/zinc/84/90/14/598849014.db2.gz ZOGCFQYSLJSOAQ-UHFFFAOYSA-N -1 1 356.411 1.655 20 30 FDEDMM C#CCOc1cccc([N-]S(=O)(=O)c2cc(-c3nn[nH]n3)ccc2C)c1 ZINC000735380712 598930764 /nfs/dbraw/zinc/93/07/64/598930764.db2.gz LLQQEVIAZOHSMS-UHFFFAOYSA-N -1 1 369.406 1.988 20 30 FDEDMM N#Cc1ccccc1N1CCN(C(=O)c2ccc(-c3nnn[n-]3)nc2)CC1 ZINC000737728151 599000432 /nfs/dbraw/zinc/00/04/32/599000432.db2.gz YIWRLYHNNWSVQA-UHFFFAOYSA-N -1 1 360.381 1.096 20 30 FDEDMM N#Cc1ccccc1N1CCN(C(=O)c2ccc(-c3nn[n-]n3)nc2)CC1 ZINC000737728151 599000434 /nfs/dbraw/zinc/00/04/34/599000434.db2.gz YIWRLYHNNWSVQA-UHFFFAOYSA-N -1 1 360.381 1.096 20 30 FDEDMM N#Cc1[n-]c(NC(=O)Cc2c[nH]c3ccc(F)cc23)nc1-c1nn[nH]n1 ZINC000737706072 599107161 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553078459 /nfs/dbraw/zinc/07/84/59/553078459.db2.gz QKNBUPPVBXNNRV-UHFFFAOYSA-N -1 1 353.444 1.992 20 30 FDEDMM C[N-]S(=O)(=O)c1cc(C(=O)N2CCc3c(CC#N)cccc3C2)co1 ZINC000600781181 553314254 /nfs/dbraw/zinc/31/42/54/553314254.db2.gz UEVYBYOHBNXJOU-UHFFFAOYSA-N -1 1 359.407 1.452 20 30 FDEDMM C[C@@]1(c2cccc(NC(=O)c3cc([O-])cc(C#N)c3)c2)NC(=O)NC1=O ZINC000614296551 555034833 /nfs/dbraw/zinc/03/48/33/555034833.db2.gz GUZBXBKTJCNIQL-SFHVURJKSA-N -1 1 350.334 1.571 20 30 FDEDMM N#Cc1cc([O-])cc(C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1 ZINC000614364009 555043122 /nfs/dbraw/zinc/04/31/22/555043122.db2.gz UGOJDCOFFJVPOA-UHFFFAOYSA-N -1 1 351.362 1.989 20 30 FDEDMM N#Cc1ccc(C(=O)N(CC(=O)N2CCCC2)C[C@@H]2CCCO2)cc1[O-] ZINC000615507331 555206326 /nfs/dbraw/zinc/20/63/26/555206326.db2.gz JIFYSVWIMNGONQ-INIZCTEOSA-N -1 1 357.410 1.507 20 30 FDEDMM N#Cc1cc([O-])cc(C(=O)N2CCC(S(=O)(=O)N3CCCC3)CC2)c1 ZINC000619732241 555828084 /nfs/dbraw/zinc/82/80/84/555828084.db2.gz HMWSATGBQPVWTQ-UHFFFAOYSA-N -1 1 363.439 1.294 20 30 FDEDMM COc1cccc(-n2cc(C[N-]S(=O)(=O)c3cccnc3C#N)nn2)c1 ZINC000365403043 568621431 /nfs/dbraw/zinc/62/14/31/568621431.db2.gz DTRZLAPZIRVVDG-UHFFFAOYSA-N -1 1 370.394 1.021 20 30 FDEDMM C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)c1ccc(-c2nnn[n-]2)nc1 ZINC000735426279 598998482 /nfs/dbraw/zinc/99/84/82/598998482.db2.gz OHXNKNFANAGXFY-UHFFFAOYSA-N -1 1 365.353 1.998 20 30 FDEDMM C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)c1ccc(-c2nn[n-]n2)nc1 ZINC000735426279 598998484 /nfs/dbraw/zinc/99/84/84/598998484.db2.gz OHXNKNFANAGXFY-UHFFFAOYSA-N -1 1 365.353 1.998 20 30 FDEDMM N#Cc1ccc(SCc2cc(=O)n3ncc(-c4nn[n-]n4)c3[nH]2)c(F)c1 ZINC000737722335 599065805 /nfs/dbraw/zinc/06/58/05/599065805.db2.gz HUCWAERDDSRCKR-UHFFFAOYSA-N -1 1 368.357 1.918 20 30 FDEDMM C#Cc1cccc(N(C(C)C)S(=O)(=O)c2ccc(-c3nnn[n-]3)nc2)c1 ZINC000735390251 598594240 /nfs/dbraw/zinc/59/42/40/598594240.db2.gz VKLJPQWOVCRGAI-UHFFFAOYSA-N -1 1 368.422 1.847 20 30 FDEDMM C#Cc1cccc(N(C(C)C)S(=O)(=O)c2ccc(-c3nn[n-]n3)nc2)c1 ZINC000735390251 598594242 /nfs/dbraw/zinc/59/42/42/598594242.db2.gz VKLJPQWOVCRGAI-UHFFFAOYSA-N -1 1 368.422 1.847 20 30 FDEDMM CC(C)c1nc(-c2nn[nH]n2)c(N=NCc2cccc(OCC(=O)[O-])c2)o1 ZINC000735938588 598819248 /nfs/dbraw/zinc/81/92/48/598819248.db2.gz BOIOCJTXAGJYRY-UHFFFAOYSA-N -1 1 371.357 1.888 20 30 FDEDMM Cc1c(Cl)cccc1OCC(=O)Nc1nc(-c2nn[nH]n2)c(C#N)[n-]1 ZINC000737215856 599495677 /nfs/dbraw/zinc/49/56/77/599495677.db2.gz MATWZHXSZHKQBW-UHFFFAOYSA-N -1 1 358.749 1.441 20 30 FDEDMM N#Cc1[n-]c(NC(=O)c2cc(=O)[nH]c3ccc(F)cc32)nc1-c1nn[nH]n1 ZINC000737704418 599603153 /nfs/dbraw/zinc/60/31/53/599603153.db2.gz FLNRYKBJYHYBAG-UHFFFAOYSA-N -1 1 365.288 1.107 20 30 FDEDMM N#Cc1ccc(S(=O)(=O)Nc2ccc(OCCCC(=O)[O-])cc2)cn1 ZINC000739132385 600489342 /nfs/dbraw/zinc/48/93/42/600489342.db2.gz NMRJIYXSPVUDLW-UHFFFAOYSA-N -1 1 361.379 1.998 20 30 FDEDMM N#Cc1[n-]c(NC(=O)c2cc(-c3ccccc3)ns2)nc1-c1nn[nH]n1 ZINC000826382443 607460992 /nfs/dbraw/zinc/46/09/92/607460992.db2.gz FEHLNUXAQPUMHA-UHFFFAOYSA-N -1 1 363.366 1.837 20 30 FDEDMM CN(C[C@@H]1CCCN([C@H]2CCN(c3ccc(C#N)cc3)C2=O)C1)C(=O)[O-] ZINC000739637024 602379745 /nfs/dbraw/zinc/37/97/45/602379745.db2.gz NPINGGXQDSCPAX-RDJZCZTQSA-N -1 1 356.426 1.985 20 30 FDEDMM O=[N+]([O-])c1cccc(S(=O)(=O)OCC(F)(F)F)c1-c1nn[n-]n1 ZINC000826500133 607572780 /nfs/dbraw/zinc/57/27/80/607572780.db2.gz MIKKFBNOHJFSJN-UHFFFAOYSA-N -1 1 353.238 1.043 20 30 FDEDMM C[C@@H](CC#N)N(C)S(=O)(=O)c1ccc(C(F)(F)F)cc1-c1nn[n-]n1 ZINC000824385139 607607541 /nfs/dbraw/zinc/60/75/41/607607541.db2.gz MRHHAKQDMRYFSL-QMMMGPOBSA-N -1 1 374.348 1.808 20 30 FDEDMM N#Cc1ccc(OS(=O)(=O)c2ccc(F)cc2-c2nnn[n-]2)cc1F ZINC000826385807 607612065 /nfs/dbraw/zinc/61/20/65/607612065.db2.gz BOTBAQCCUHPZMV-UHFFFAOYSA-N -1 1 363.305 1.784 20 30 FDEDMM N#Cc1ccc(OS(=O)(=O)c2ccc(F)cc2-c2nn[n-]n2)cc1F ZINC000826385807 607612067 /nfs/dbraw/zinc/61/20/67/607612067.db2.gz BOTBAQCCUHPZMV-UHFFFAOYSA-N -1 1 363.305 1.784 20 30 FDEDMM O=C([O-])NCCNC(=O)[C@@H]1CCCN(CC#Cc2cccc(Cl)c2)C1 ZINC000834240100 605641351 /nfs/dbraw/zinc/64/13/51/605641351.db2.gz IQOZCNHIPZYOSW-OAHLLOKOSA-N -1 1 363.845 1.787 20 30 FDEDMM N#Cc1ccc(S(=O)(=O)Nc2cnc3c(c2)C[C@H](NC(=O)[O-])CC3)cc1 ZINC000833977209 606079202 /nfs/dbraw/zinc/07/92/02/606079202.db2.gz PAKYMAPCSBBVAO-CYBMUJFWSA-N -1 1 372.406 1.879 20 30 FDEDMM COC(=O)[C@@H](OC(=O)c1ccc(-c2nnn[n-]2)nc1)c1cccc(C#N)c1 ZINC000821648539 606376565 /nfs/dbraw/zinc/37/65/65/606376565.db2.gz MJJAARBMDKGSQI-AWEZNQCLSA-N -1 1 364.321 1.204 20 30 FDEDMM COC(=O)[C@@H](OC(=O)c1ccc(-c2nn[n-]n2)nc1)c1cccc(C#N)c1 ZINC000821648539 606376566 /nfs/dbraw/zinc/37/65/66/606376566.db2.gz MJJAARBMDKGSQI-AWEZNQCLSA-N -1 1 364.321 1.204 20 30 FDEDMM N#Cc1c(N)n[nH]c1CCCNc1snc(Cl)c1-c1nnn[n-]1 ZINC000822819673 606442200 /nfs/dbraw/zinc/44/22/00/606442200.db2.gz YTHYTYSJIOXVMM-UHFFFAOYSA-N -1 1 350.799 1.198 20 30 FDEDMM N#Cc1c(N)n[nH]c1CCCNc1snc(Cl)c1-c1nn[n-]n1 ZINC000822819673 606442201 /nfs/dbraw/zinc/44/22/01/606442201.db2.gz YTHYTYSJIOXVMM-UHFFFAOYSA-N -1 1 350.799 1.198 20 30 FDEDMM Cc1nc(N(C)C)sc1C=Nn1c(C)cc(C)c(-c2nn[n-]n2)c1=O ZINC000826265724 607885273 /nfs/dbraw/zinc/88/52/73/607885273.db2.gz KRRLPVBBZMKOSD-UHFFFAOYSA-N -1 1 358.431 1.358 20 30 FDEDMM C[C@]1(C#N)CCCN(S(=O)(=O)c2cccc(Cl)c2-c2nnn[n-]2)C1 ZINC000824777595 608124923 /nfs/dbraw/zinc/12/49/23/608124923.db2.gz KLBYZVNDTGGAFB-CQSZACIVSA-N -1 1 366.834 1.834 20 30 FDEDMM C[C@]1(C#N)CCCN(S(=O)(=O)c2cccc(Cl)c2-c2nn[n-]n2)C1 ZINC000824777595 608124924 /nfs/dbraw/zinc/12/49/24/608124924.db2.gz KLBYZVNDTGGAFB-CQSZACIVSA-N -1 1 366.834 1.834 20 30 FDEDMM N#Cc1ccncc1N1CCN(c2oc(C3CC3)nc2-c2nn[n-]n2)CC1 ZINC000826387907 608366714 /nfs/dbraw/zinc/36/67/14/608366714.db2.gz YDSDBUOQJJOJLF-UHFFFAOYSA-N -1 1 363.385 1.325 20 30 FDEDMM N#Cc1[n-]c(NC(=O)c2cccc([C@H]3CCCOC3)c2)nc1-c1nn[nH]n1 ZINC000826382392 608386045 /nfs/dbraw/zinc/38/60/45/608386045.db2.gz CAPWNZUIVHDCIU-LBPRGKRZSA-N -1 1 364.369 1.608 20 30 FDEDMM O=[N+]([O-])c1ccc(C=NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cc1[O-] ZINC000826498118 608536592 /nfs/dbraw/zinc/53/65/92/608536592.db2.gz IBJFTLLZEDBWSZ-UHFFFAOYSA-N -1 1 360.721 1.975 20 30 FDEDMM Cc1onc(CC(=O)Nc2ccccc2O[C@H](C)C#N)c1-c1nnn[n-]1 ZINC000826348992 609264313 /nfs/dbraw/zinc/26/43/13/609264313.db2.gz PDNCJMQGWCKKLL-SECBINFHSA-N -1 1 353.342 1.635 20 30 FDEDMM Cc1onc(CC(=O)Nc2ccccc2O[C@H](C)C#N)c1-c1nn[n-]n1 ZINC000826348992 609264314 /nfs/dbraw/zinc/26/43/14/609264314.db2.gz PDNCJMQGWCKKLL-SECBINFHSA-N -1 1 353.342 1.635 20 30 FDEDMM N#Cc1[n-]c(NC(=O)c2cc3ccccc3c(Cl)n2)nc1-c1nn[nH]n1 ZINC000826382378 609322619 /nfs/dbraw/zinc/32/26/19/609322619.db2.gz BQBZIEOGEQUAHI-UHFFFAOYSA-N -1 1 365.744 1.915 20 30 FDEDMM C#CCCCCCC(=O)N1CCN(c2nccnc2-c2nnn[n-]2)C[C@@H]1C ZINC000823841734 609592834 /nfs/dbraw/zinc/59/28/34/609592834.db2.gz SAEXIRWVUKWJLR-AWEZNQCLSA-N -1 1 368.445 1.278 20 30 FDEDMM C#CCCCCCC(=O)N1CCN(c2nccnc2-c2nn[n-]n2)C[C@@H]1C ZINC000823841734 609592837 /nfs/dbraw/zinc/59/28/37/609592837.db2.gz SAEXIRWVUKWJLR-AWEZNQCLSA-N -1 1 368.445 1.278 20 30 FDEDMM C[C@@](C#N)(NC(=O)CSc1nc([O-])cc(=O)n1C1CCCC1)C1CC1 ZINC000298278365 676447667 /nfs/dbraw/zinc/44/76/67/676447667.db2.gz PXFSJRILACGBFL-KRWDZBQOSA-N -1 1 362.455 1.965 20 30 FDEDMM Cc1ccc([N-]S(=O)(=O)CCCS(=O)(=O)N(C)[C@H](C)CC#N)nc1 ZINC000349514627 676810315 /nfs/dbraw/zinc/81/03/15/676810315.db2.gz AABPTTUEAPRPJD-CYBMUJFWSA-N -1 1 374.488 1.086 20 30 FDEDMM C[N-]S(=O)(=O)c1ccc(C(=O)N2CCC[C@]3(CCCCO3)[C@H]2C#N)o1 ZINC000366185787 677419983 /nfs/dbraw/zinc/41/99/83/677419983.db2.gz NKIYTGJKSOAKIC-CZUORRHYSA-N -1 1 367.427 1.255 20 30 FDEDMM C=CCNC(=O)CS(=O)(=O)c1nnc(COc2ccc(Cl)cc2)[n-]1 ZINC000429891131 681054931 /nfs/dbraw/zinc/05/49/31/681054931.db2.gz RUSLKTXHWAKHIU-UHFFFAOYSA-N -1 1 370.818 1.113 20 30 FDEDMM C=CCNC(=O)CS(=O)(=O)c1n[n-]c(COc2ccc(Cl)cc2)n1 ZINC000429891131 681054933 /nfs/dbraw/zinc/05/49/33/681054933.db2.gz RUSLKTXHWAKHIU-UHFFFAOYSA-N -1 1 370.818 1.113 20 30 FDEDMM C=CCOC[C@@H](NC(=O)c1c(C)nc(C(C)(C)C)[n-]c1=O)C(=O)OC ZINC000435950651 681651466 /nfs/dbraw/zinc/65/14/66/681651466.db2.gz RYLDVDCFVZWWBB-LLVKDONJSA-N -1 1 351.403 1.262 20 30 FDEDMM N#Cc1ccc(C(=O)N[C@H](C(N)=O)c2cccc(Br)c2)cc1[O-] ZINC000442942515 682198811 /nfs/dbraw/zinc/19/88/11/682198811.db2.gz PVFRMEHDWUUMHN-AWEZNQCLSA-N -1 1 374.194 1.983 20 30 FDEDMM C=C[C@@](C)(CC)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-] ZINC000443064781 682225756 /nfs/dbraw/zinc/22/57/56/682225756.db2.gz YWLFCDODLVMIKJ-KRWDZBQOSA-N -1 1 368.455 1.954 20 30 FDEDMM COC(=O)[C@H]([N-]S(=O)(=O)CCCC#N)c1ccc(OC)cc1OC ZINC000472619866 685227980 /nfs/dbraw/zinc/22/79/80/685227980.db2.gz SRHFEKCXCOTAJC-CQSZACIVSA-N -1 1 356.400 1.141 20 30 FDEDMM Cn1ccnc1[C@@H]([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)C1CC1 ZINC000510373981 689371537 /nfs/dbraw/zinc/37/15/37/689371537.db2.gz GXQUTPGJJGVBHU-AWEZNQCLSA-N -1 1 361.383 1.630 20 30 FDEDMM C=CCNC(=O)CN1CCN(C(=O)N=c2[n-]sc3ccccc32)CC1 ZINC000640340102 695569762 /nfs/dbraw/zinc/56/97/62/695569762.db2.gz DVKWXZJCMWBXGL-UHFFFAOYSA-N -1 1 359.455 1.170 20 30 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C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ncccc1[O-] ZINC000936967158 809946842 /nfs/dbraw/zinc/94/68/42/809946842.db2.gz JOZQSUIEIQULJB-WSMBLCCSSA-N -1 1 357.410 1.194 20 30 FDEDMM N#Cc1ccc(S(=O)(=O)[N-]c2cccc(Cn3cccnc3=O)c2)cc1 ZINC000515634159 816352845 /nfs/dbraw/zinc/35/28/45/816352845.db2.gz VUZSDIVSKJCZQM-UHFFFAOYSA-N -1 1 366.402 1.964 20 30 FDEDMM N#Cc1cccc(-n2ccc(C(=O)N3CCC[C@@H](c4n[n-]c(=O)o4)C3)n2)c1 ZINC000507889382 820777281 /nfs/dbraw/zinc/77/72/81/820777281.db2.gz DMLUWVYRZWJEBE-CYBMUJFWSA-N -1 1 364.365 1.852 20 30 FDEDMM COc1cc(C[NH2+][C@H]2CCCN(O)C2=O)cc(OC)c1OCC(F)F ZINC000895160028 821207597 /nfs/dbraw/zinc/20/75/97/821207597.db2.gz ZNLIIVFWKZLBAR-NSHDSACASA-N -1 1 360.357 1.818 20 30 FDEDMM CC(C)(C)[C@@H](NC(=O)c1ccc(C#N)c([O-])c1)c1nc(-c2nc[nH]n2)no1 ZINC000443063522 821354839 /nfs/dbraw/zinc/35/48/39/821354839.db2.gz WUNCSWZGOJVBJY-LBPRGKRZSA-N -1 1 367.369 1.949 20 30 FDEDMM C=C(C)[C@@H]1OCCC[C@@H]1C(=O)N[C@H]1CCN(C(=O)c2ncccc2[O-])C1 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C#CCCCCC(=O)N[C@H]1CCN(c2nccnc2-c2nnn[n-]2)[C@@H]1CC ZINC001573282362 946691193 /nfs/dbraw/zinc/69/11/93/946691193.db2.gz IYHRFNUOGORALL-UONOGXRCSA-N -1 1 368.445 1.324 20 30 FDEDMM C#CCCCCC(=O)N[C@H]1CCN(c2nccnc2-c2nn[n-]n2)[C@@H]1CC ZINC001573282362 946691197 /nfs/dbraw/zinc/69/11/97/946691197.db2.gz IYHRFNUOGORALL-UONOGXRCSA-N -1 1 368.445 1.324 20 30 FDEDMM C[C@H](NC(=O)Cn1cnc(C#N)c1-c1nn[n-]n1)c1ccc2ccccc2c1 ZINC000824491326 946741754 /nfs/dbraw/zinc/74/17/54/946741754.db2.gz TUAAXWPXHYGGEZ-LBPRGKRZSA-N -1 1 372.392 1.965 20 30 FDEDMM C#CCCCC(=O)N1CC[C@@H](Nc2nc(Cl)c(-c3nnn[n-]3)s2)C1 ZINC001573284454 946746963 /nfs/dbraw/zinc/74/69/63/946746963.db2.gz CUBKPZGMIJNPBF-SECBINFHSA-N -1 1 365.850 1.793 20 30 FDEDMM C#CCCCC(=O)N1CC[C@@H](Nc2nc(Cl)c(-c3nn[n-]n3)s2)C1 ZINC001573284454 946746969 /nfs/dbraw/zinc/74/69/69/946746969.db2.gz CUBKPZGMIJNPBF-SECBINFHSA-N -1 1 365.850 1.793 20 30 FDEDMM C#CCCCC(=O)N[C@](C)(CNc1nc(C)cc(-c2nnn[n-]2)n1)C1CC1 ZINC001573284737 946755246 /nfs/dbraw/zinc/75/52/46/946755246.db2.gz KESKGRRDPKZARG-GOSISDBHSA-N -1 1 368.445 1.465 20 30 FDEDMM C#CCCCC(=O)N[C@](C)(CNc1nc(C)cc(-c2nn[n-]n2)n1)C1CC1 ZINC001573284737 946755256 /nfs/dbraw/zinc/75/52/56/946755256.db2.gz KESKGRRDPKZARG-GOSISDBHSA-N -1 1 368.445 1.465 20 30 FDEDMM C#CCC1(C(=O)NCCCNc2ccc(-c3nnn[n-]3)nn2)CCCCC1 ZINC001573284867 946759717 /nfs/dbraw/zinc/75/97/17/946759717.db2.gz NQFSWCMXXAOJMG-UHFFFAOYSA-N -1 1 368.445 1.549 20 30 FDEDMM C#CCC1(C(=O)NCCCNc2ccc(-c3nn[n-]n3)nn2)CCCCC1 ZINC001573284867 946759722 /nfs/dbraw/zinc/75/97/22/946759722.db2.gz NQFSWCMXXAOJMG-UHFFFAOYSA-N -1 1 368.445 1.549 20 30 FDEDMM C#CCOc1ccc(CNC(=O)Nc2snc(C)c2-c2nnn[n-]2)cc1 ZINC001573287182 946828410 /nfs/dbraw/zinc/82/84/10/946828410.db2.gz ABCYECFMEYOHFM-UHFFFAOYSA-N -1 1 369.410 1.965 20 30 FDEDMM C#CCOc1ccc(CNC(=O)Nc2snc(C)c2-c2nn[n-]n2)cc1 ZINC001573287182 946828429 /nfs/dbraw/zinc/82/84/29/946828429.db2.gz ABCYECFMEYOHFM-UHFFFAOYSA-N -1 1 369.410 1.965 20 30 FDEDMM C#Cc1ccc(C(=O)NCC=CCNc2cncc(-c3nnn[n-]3)n2)cc1 ZINC001573288075 946854635 /nfs/dbraw/zinc/85/46/35/946854635.db2.gz MPYNJAJZJJSECE-ARJAWSKDSA-N -1 1 360.381 1.036 20 30 FDEDMM C#Cc1ccc(C(=O)NCC=CCNc2cncc(-c3nn[n-]n3)n2)cc1 ZINC001573288075 946854645 /nfs/dbraw/zinc/85/46/45/946854645.db2.gz MPYNJAJZJJSECE-ARJAWSKDSA-N -1 1 360.381 1.036 20 30 FDEDMM C=C(C)C(C)(C)C(=O)N[C@@H]1CC[C@H](C)N(c2ccnc(-c3nn[n-]n3)n2)C1 ZINC001573292970 946944401 /nfs/dbraw/zinc/94/44/01/946944401.db2.gz HYULIRKLCKUKSQ-QWHCGFSZSA-N -1 1 370.461 1.733 20 30 FDEDMM C=C(C)C(C)(C)C(=O)N1CCC[C@@H]1CNc1nccnc1-c1nnn[n-]1 ZINC001573293007 946945135 /nfs/dbraw/zinc/94/51/35/946945135.db2.gz JJFPGRUOVZYSJL-GFCCVEGCSA-N -1 1 356.434 1.662 20 30 FDEDMM C=C(C)C(C)(C)C(=O)N1CCC[C@@H]1CNc1nccnc1-c1nn[n-]n1 ZINC001573293007 946945142 /nfs/dbraw/zinc/94/51/42/946945142.db2.gz JJFPGRUOVZYSJL-GFCCVEGCSA-N -1 1 356.434 1.662 20 30 FDEDMM C=C(C)C(C)(C)C(=O)NC[C@H](C)CNc1nc(C)cc(-c2nnn[n-]2)n1 ZINC001573293171 946948910 /nfs/dbraw/zinc/94/89/10/946948910.db2.gz NPKWHTHQQVELBP-NSHDSACASA-N -1 1 358.450 1.732 20 30 FDEDMM C=C(C)C(C)(C)C(=O)NC[C@H](C)CNc1nc(C)cc(-c2nn[n-]n2)n1 ZINC001573293171 946948921 /nfs/dbraw/zinc/94/89/21/946948921.db2.gz NPKWHTHQQVELBP-NSHDSACASA-N -1 1 358.450 1.732 20 30 FDEDMM CC(C)[C@@H](CCN(C)C(=O)[C@@H](C)C#N)Nc1cnc(-c2nnn[n-]2)cn1 ZINC001573560619 946953343 /nfs/dbraw/zinc/95/33/43/946953343.db2.gz DQUBUISJOLRTPP-NWDGAFQWSA-N -1 1 357.422 1.101 20 30 FDEDMM CC(C)[C@@H](CCN(C)C(=O)[C@@H](C)C#N)Nc1cnc(-c2nn[n-]n2)cn1 ZINC001573560619 946953346 /nfs/dbraw/zinc/95/33/46/946953346.db2.gz DQUBUISJOLRTPP-NWDGAFQWSA-N -1 1 357.422 1.101 20 30 FDEDMM C=C1CC(C)(C(=O)N[C@H](C)CCNc2cc(-c3nnn[n-]3)nc(CC)n2)C1 ZINC001573297783 947066918 /nfs/dbraw/zinc/06/69/18/947066918.db2.gz LWUIGIDVZAHJQH-GFCCVEGCSA-N -1 1 370.461 1.882 20 30 FDEDMM C=C1CC(C)(C(=O)N[C@H](C)CCNc2cc(-c3nn[n-]n3)nc(CC)n2)C1 ZINC001573297783 947066929 /nfs/dbraw/zinc/06/69/29/947066929.db2.gz LWUIGIDVZAHJQH-GFCCVEGCSA-N 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606516609 /nfs/dbraw/zinc/51/66/09/606516609.db2.gz FAMASXIGYGVSAE-NSHDSACASA-N -1 1 350.338 1.644 20 30 FDEDMM C[C@H](Oc1ccccc1C#N)C(=O)OCc1ccnc(-c2nn[n-]n2)c1 ZINC000820548672 606516610 /nfs/dbraw/zinc/51/66/10/606516610.db2.gz FAMASXIGYGVSAE-NSHDSACASA-N -1 1 350.338 1.644 20 30 FDEDMM N#Cc1[n-]c(NC(=O)COc2ccc3c(c2)CCCC3)nc1-c1nn[nH]n1 ZINC000822814501 607145967 /nfs/dbraw/zinc/14/59/67/607145967.db2.gz GLDCDHNZVSPSDJ-UHFFFAOYSA-N -1 1 364.369 1.358 20 30 FDEDMM CC(C)(C)OC(=O)N1CCC(Cn2c(N)nc(-c3nn[n-]n3)c2C#N)CC1 ZINC000819933484 607237219 /nfs/dbraw/zinc/23/72/19/607237219.db2.gz SWIYFHVXTAFXPN-UHFFFAOYSA-N -1 1 373.421 1.164 20 30 FDEDMM N#Cc1cccc(CS(=O)(=O)Oc2cccc(F)c2-c2nnn[n-]2)c1 ZINC000826386539 607868040 /nfs/dbraw/zinc/86/80/40/607868040.db2.gz JEADBBZDXBPBAO-UHFFFAOYSA-N -1 1 359.342 1.786 20 30 FDEDMM N#Cc1cccc(CS(=O)(=O)Oc2cccc(F)c2-c2nn[n-]n2)c1 ZINC000826386539 607868041 /nfs/dbraw/zinc/86/80/41/607868041.db2.gz JEADBBZDXBPBAO-UHFFFAOYSA-N -1 1 359.342 1.786 20 30 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PGLWDBIKWPJXDY-GFCCVEGCSA-N -1 1 356.434 1.662 20 30 FDEDMM C=C1CCC(C(=O)N(C)[C@H](C)CNc2nccnc2-c2nn[n-]n2)CC1 ZINC001573296399 947046056 /nfs/dbraw/zinc/04/60/56/947046056.db2.gz PGLWDBIKWPJXDY-GFCCVEGCSA-N -1 1 356.434 1.662 20 30 FDEDMM C=C1CC(C)(C(=O)N2C[C@H](C)[C@H](CNc3cnc(-c4nnn[n-]4)cn3)C2)C1 ZINC001573298100 947070027 /nfs/dbraw/zinc/07/00/27/947070027.db2.gz MHHRGFVANPNZIM-QWHCGFSZSA-N -1 1 368.445 1.519 20 30 FDEDMM C=C1CC(C)(C(=O)N2C[C@H](C)[C@H](CNc3cnc(-c4nn[n-]n4)cn3)C2)C1 ZINC001573298100 947070037 /nfs/dbraw/zinc/07/00/37/947070037.db2.gz MHHRGFVANPNZIM-QWHCGFSZSA-N -1 1 368.445 1.519 20 30 FDEDMM C=C1CC(C)(C(=O)N2CC[C@@H](Nc3cncc(-c4nnn[n-]4)n3)[C@H](C)C2)C1 ZINC001573298635 947078533 /nfs/dbraw/zinc/07/85/33/947078533.db2.gz QSPGTTKPFWVRAJ-CHWSQXEVSA-N -1 1 368.445 1.662 20 30 FDEDMM C=C1CC(C)(C(=O)N2CC[C@@H](Nc3cncc(-c4nn[n-]n4)n3)[C@H](C)C2)C1 ZINC001573298635 947078543 /nfs/dbraw/zinc/07/85/43/947078543.db2.gz QSPGTTKPFWVRAJ-CHWSQXEVSA-N -1 1 368.445 1.662 20 30 FDEDMM C=CC(C)(C)C(=O)N[C@@H]1CN(c2cnc(-c3nnn[n-]3)cn2)CC1(C)C ZINC001573304571 947138579 /nfs/dbraw/zinc/13/85/79/947138579.db2.gz CBEKVKMQGGPFLV-GFCCVEGCSA-N -1 1 356.434 1.200 20 30 FDEDMM C=CC(C)(C)C(=O)N[C@@H]1CN(c2cnc(-c3nn[n-]n3)cn2)CC1(C)C ZINC001573304571 947138586 /nfs/dbraw/zinc/13/85/86/947138586.db2.gz CBEKVKMQGGPFLV-GFCCVEGCSA-N -1 1 356.434 1.200 20 30 FDEDMM C[C@H](C#N)C(=O)NCC1(Nc2nccnc2-c2nnn[n-]2)CCCCC1 ZINC001573575946 947145429 /nfs/dbraw/zinc/14/54/29/947145429.db2.gz CBIOJJDANYPKPC-LLVKDONJSA-N -1 1 355.406 1.047 20 30 FDEDMM C[C@H](C#N)C(=O)NCC1(Nc2nccnc2-c2nn[n-]n2)CCCCC1 ZINC001573575946 947145437 /nfs/dbraw/zinc/14/54/37/947145437.db2.gz CBIOJJDANYPKPC-LLVKDONJSA-N -1 1 355.406 1.047 20 30 FDEDMM CC(C)[C@H](CNC(=O)[C@H](C)C#N)Nc1nc(-c2nn[n-]n2)c(Cl)s1 ZINC001573576244 947149918 /nfs/dbraw/zinc/14/99/18/947149918.db2.gz FQWHAAOWJHZHCM-SFYZADRCSA-N -1 1 368.854 1.689 20 30 FDEDMM C[C@H](C#N)C(=O)NCC1CC(Nc2nc(Cl)c(-c3nnn[n-]3)s2)C1 ZINC001573578180 947183108 /nfs/dbraw/zinc/18/31/08/947183108.db2.gz ZNYMOYZRCAAGEL-JECWYVHBSA-N -1 1 366.838 1.443 20 30 FDEDMM C[C@H](C#N)C(=O)NCC1CC(Nc2nc(Cl)c(-c3nn[n-]n3)s2)C1 ZINC001573578180 947183119 /nfs/dbraw/zinc/18/31/19/947183119.db2.gz ZNYMOYZRCAAGEL-JECWYVHBSA-N -1 1 366.838 1.443 20 30 FDEDMM C=CCC(CC=C)C(=O)N1CCC[C@@H]1CNc1ccnc(-c2nn[n-]n2)n1 ZINC001573318486 947309372 /nfs/dbraw/zinc/30/93/72/947309372.db2.gz CPVNFUOYOSXEPC-CQSZACIVSA-N -1 1 368.445 1.250 20 30 FDEDMM C=CCCC(=O)N1CCC[C@@H]1CNc1cc(-c2nnn[n-]2)nc(CC)n1 ZINC001573329341 947418944 /nfs/dbraw/zinc/41/89/44/947418944.db2.gz HPYFDKUSOJPFGU-GFCCVEGCSA-N -1 1 356.434 1.588 20 30 FDEDMM C=CCCC(=O)N1CCC[C@@H]1CNc1cc(-c2nn[n-]n2)nc(CC)n1 ZINC001573329341 947418947 /nfs/dbraw/zinc/41/89/47/947418947.db2.gz HPYFDKUSOJPFGU-GFCCVEGCSA-N -1 1 356.434 1.588 20 30 FDEDMM C=CCCCC(=O)N[C@H]1CCCN(c2cnc(-c3nnn[n-]3)cn2)[C@@H]1C ZINC001573333622 947439928 /nfs/dbraw/zinc/43/99/28/947439928.db2.gz BMVDCTDANSVPCL-OLZOCXBDSA-N -1 1 356.434 1.487 20 30 FDEDMM C=CCCCC(=O)N[C@H]1CCCN(c2cnc(-c3nn[n-]n3)cn2)[C@@H]1C ZINC001573333622 947439933 /nfs/dbraw/zinc/43/99/33/947439933.db2.gz BMVDCTDANSVPCL-OLZOCXBDSA-N -1 1 356.434 1.487 20 30 FDEDMM C=CCCCC(=O)N1CC[C@](C)(CNc2ccnc(-c3nn[n-]n3)n2)C1 ZINC001573333847 947443090 /nfs/dbraw/zinc/44/30/90/947443090.db2.gz GQKGTTRTVMODIX-QGZVFWFLSA-N -1 1 356.434 1.085 20 30 FDEDMM C=CCCCC(=O)N[C@@H]1CCN(c2ccnc(-c3nn[n-]n3)n2)CC1(C)C ZINC001573333944 947445197 /nfs/dbraw/zinc/44/51/97/947445197.db2.gz ILGXNTWKWRFOGN-CYBMUJFWSA-N -1 1 370.461 1.734 20 30 FDEDMM C=CCCCC(=O)N[C@@H]1CC[C@H](C)N(c2cncc(-c3nnn[n-]3)n2)C1 ZINC001573334638 947458756 /nfs/dbraw/zinc/45/87/56/947458756.db2.gz PSXFKFYGNPOUKU-QWHCGFSZSA-N -1 1 356.434 1.487 20 30 FDEDMM C=CCCCC(=O)N[C@@H]1CC[C@H](C)N(c2cncc(-c3nn[n-]n3)n2)C1 ZINC001573334638 947458763 /nfs/dbraw/zinc/45/87/63/947458763.db2.gz PSXFKFYGNPOUKU-QWHCGFSZSA-N -1 1 356.434 1.487 20 30 FDEDMM N=C(c1ccccc1N)N([O-])C(=O)[C@H]1[C@H](O)CCN1Cc1ccccc1 ZINC001143678046 947458980 /nfs/dbraw/zinc/45/89/80/947458980.db2.gz SCOZPCLGOVTVHZ-IAGOWNOFSA-N -1 1 354.410 1.447 20 30 FDEDMM C=CCOc1cccnc1C(=O)Nc1cnc(OC)c(-c2nn[n-]n2)c1 ZINC001573347668 947575364 /nfs/dbraw/zinc/57/53/64/947575364.db2.gz GHQLNEYNINSXNG-UHFFFAOYSA-N -1 1 353.342 1.482 20 30 FDEDMM C#CC[C@@H]1CCCN(C(=O)Cc2c(C)nc(-c3ccncc3)[n-]c2=O)C1 ZINC000844001699 947595594 /nfs/dbraw/zinc/59/55/94/947595594.db2.gz ORKPEWMIZACSGY-OAHLLOKOSA-N -1 1 350.422 1.945 20 30 FDEDMM C[C@@]1(C#N)CN(C(=O)Nc2nc(Cl)c(-c3nn[n-]n3)s2)CCO1 ZINC001575524913 949329600 /nfs/dbraw/zinc/32/96/00/949329600.db2.gz LBHUOYPIOJNNKB-LLVKDONJSA-N -1 1 354.783 1.123 20 30 FDEDMM CN1CCO[C@H](CNC(=O)c2cc([O-])cc(-c3cccc(C#N)c3)c2)C1 ZINC001196320136 971617113 /nfs/dbraw/zinc/61/71/13/971617113.db2.gz JFGPOOFPCDYLJP-LJQANCHMSA-N -1 1 351.406 1.991 20 30 FDEDMM CC(C)(C)OC(=O)N1CCCCN1c1cnc(-c2nn[n-]n2)c(C#N)n1 ZINC001573853976 950335426 /nfs/dbraw/zinc/33/54/26/950335426.db2.gz VNTLTYOGYOFDKO-UHFFFAOYSA-N -1 1 357.378 1.281 20 30 FDEDMM N#Cc1nc(NCc2ccc(Br)cc2)cnc1-c1nnn[n-]1 ZINC001570983248 950670432 /nfs/dbraw/zinc/67/04/32/950670432.db2.gz OCWNXDLKKKZULY-UHFFFAOYSA-N -1 1 357.175 1.903 20 30 FDEDMM N#Cc1nc(NCc2ccc(Br)cc2)cnc1-c1nn[n-]n1 ZINC001570983248 950670441 /nfs/dbraw/zinc/67/04/41/950670441.db2.gz OCWNXDLKKKZULY-UHFFFAOYSA-N -1 1 357.175 1.903 20 30 FDEDMM N#Cc1nc(NC[C@H](O)Cc2cccc(Cl)c2)cnc1-c1nnn[n-]1 ZINC001570983240 950671240 /nfs/dbraw/zinc/67/12/40/950671240.db2.gz NWXOBHZPWFNEKB-LLVKDONJSA-N -1 1 356.777 1.197 20 30 FDEDMM N#Cc1nc(NC[C@H](O)Cc2cccc(Cl)c2)cnc1-c1nn[n-]n1 ZINC001570983240 950671249 /nfs/dbraw/zinc/67/12/49/950671249.db2.gz NWXOBHZPWFNEKB-LLVKDONJSA-N -1 1 356.777 1.197 20 30 FDEDMM N#CCOc1ccccc1C(=O)N1CCCc2nc(-c3nnn[n-]3)ccc21 ZINC001571000423 951113964 /nfs/dbraw/zinc/11/39/64/951113964.db2.gz QMEXFPAAZMTEFT-UHFFFAOYSA-N -1 1 361.365 1.757 20 30 FDEDMM N#CCOc1ccccc1C(=O)N1CCCc2nc(-c3nn[n-]n3)ccc21 ZINC001571000423 951113969 /nfs/dbraw/zinc/11/39/69/951113969.db2.gz QMEXFPAAZMTEFT-UHFFFAOYSA-N -1 1 361.365 1.757 20 30 FDEDMM N#Cc1ncc(N2CCN(c3cccc(Cl)c3)CC2)nc1-c1nn[n-]n1 ZINC001571040822 951672354 /nfs/dbraw/zinc/67/23/54/951672354.db2.gz YLUNJNYPXIMTFP-UHFFFAOYSA-N -1 1 367.804 1.508 20 30 FDEDMM Cc1cc(-c2nnn[n-]2)nc(NCC[C@@H]2CN(C(=O)[C@H](C)C#N)C[C@H]2C)n1 ZINC001571059637 951925285 /nfs/dbraw/zinc/92/52/85/951925285.db2.gz SHAAVKVEJHFXLF-NQBHXWOUSA-N -1 1 369.433 1.021 20 30 FDEDMM Cc1cc(-c2nn[n-]n2)nc(NCC[C@@H]2CN(C(=O)[C@H](C)C#N)C[C@H]2C)n1 ZINC001571059637 951925288 /nfs/dbraw/zinc/92/52/88/951925288.db2.gz SHAAVKVEJHFXLF-NQBHXWOUSA-N -1 1 369.433 1.021 20 30 FDEDMM C=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)N=c1ncnc2[nH][n-]c(C)c1-2 ZINC001146218332 951994802 /nfs/dbraw/zinc/99/48/02/951994802.db2.gz OALHNYOLBRPNCS-BMLIUANNSA-N -1 1 358.402 1.443 20 30 FDEDMM CCCOC(=O)C[C@@H](CNc1cnc(C#N)c(-c2nn[n-]n2)n1)CC(C)C ZINC001571099089 952319956 /nfs/dbraw/zinc/31/99/56/952319956.db2.gz VHNHZUMGKJKISE-LBPRGKRZSA-N -1 1 372.433 1.946 20 30 FDEDMM [NH3+]CCC[N@H+](C[C@H]([S-])OP(=O)([O-])[O-])[C@H]1CCc2ncsc2C1 ZINC001173134459 961926455 /nfs/dbraw/zinc/92/64/55/961926455.db2.gz HOGPBIBKZOJCKE-CABZTGNLSA-N -1 1 367.433 1.016 20 30 FDEDMM [NH3+]CCC[N@@H+](C[C@H]([S-])OP(=O)([O-])[O-])[C@H]1CCc2ncsc2C1 ZINC001173134459 961926457 /nfs/dbraw/zinc/92/64/57/961926457.db2.gz HOGPBIBKZOJCKE-CABZTGNLSA-N -1 1 367.433 1.016 20 30 FDEDMM CN(C(=O)OC(C)(C)C)[C@@H](CO)C(=O)N([O-])C(=N)c1ccccc1N ZINC001182950258 962676653 /nfs/dbraw/zinc/67/66/53/962676653.db2.gz OYTPTVGTUGFSKN-LBPRGKRZSA-N -1 1 352.391 1.040 20 30 FDEDMM N=C(c1ccccc1N)N([O-])C(=O)[C@H]1CN(Cc2ccccc2)CCO1 ZINC001178994433 964607123 /nfs/dbraw/zinc/60/71/23/964607123.db2.gz WQZUCUHEMNYJLE-QGZVFWFLSA-N -1 1 354.410 1.713 20 30 FDEDMM N#Cc1nc(Cl)c([N-]S(=O)(=O)c2ccc3c(c2)CC(=O)N3)nc1C#N ZINC001186897888 964817701 /nfs/dbraw/zinc/81/77/01/964817701.db2.gz DMTXTQKVJLDZAO-UHFFFAOYSA-N -1 1 374.769 1.169 20 30 FDEDMM C#Cc1cccc(NC(=O)CNC(=O)c2ccc3n[n-]c(=S)n3c2)c1 ZINC000773841371 965140809 /nfs/dbraw/zinc/14/08/09/965140809.db2.gz JRYHJVJRTXSVPT-UHFFFAOYSA-N -1 1 351.391 1.368 20 30 FDEDMM CC(C)(C)OC(=O)N1CC[C@](C#N)([N-]S(=O)(=O)c2nccs2)C1 ZINC001187909024 965851830 /nfs/dbraw/zinc/85/18/30/965851830.db2.gz SUKCRIZZOGURFU-CYBMUJFWSA-N -1 1 358.445 1.325 20 30 FDEDMM CCOC(=O)C(C#N)[N-]S(=O)(=O)Cc1cccc(Br)c1 ZINC001188704169 966508324 /nfs/dbraw/zinc/50/83/24/966508324.db2.gz KRPSAYXDVMDVDX-NSHDSACASA-N -1 1 361.217 1.324 20 30 FDEDMM N#Cc1cc(F)c(S(=O)(=O)N[C@@H](CC2CCOCC2)C(=O)[O-])c(F)c1 ZINC000776598046 967366956 /nfs/dbraw/zinc/36/69/56/967366956.db2.gz BJFIGHAPMQUUPC-ZDUSSCGKSA-N -1 1 374.365 1.385 20 30 FDEDMM N#CCNC(=O)CN1CC[C@H](c2ccccc2)[C@H]([N-]C(=O)C(F)(F)F)C1 ZINC000852672376 967523334 /nfs/dbraw/zinc/52/33/34/967523334.db2.gz ADJVVWIRAOEODW-ZIAGYGMSSA-N -1 1 368.359 1.163 20 30 FDEDMM N#Cc1ccc(CC[N@@H+]2CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]2C(=O)[O-])cc1 ZINC000852733077 967558565 /nfs/dbraw/zinc/55/85/65/967558565.db2.gz LMAVKUGULWJHRS-ZIAGYGMSSA-N 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CCOC(=O)N1CCC[C@H]([C@@H](C)[N-]S(=O)(=O)c2ccc(C#N)o2)C1 ZINC000805070329 938659245 /nfs/dbraw/zinc/65/92/45/938659245.db2.gz WDQVEILEEHUWDG-NEPJUHHUSA-N -1 1 355.416 1.687 20 30 FDEDMM NS(=O)(=O)c1ccc(N=NCc2cccc(C(=O)[O-])c2Cl)nc1 ZINC000814798401 941721876 /nfs/dbraw/zinc/72/18/76/941721876.db2.gz JDRFTMKKLDUQAD-UHFFFAOYSA-N -1 1 354.775 1.527 20 30 FDEDMM Cn1ncc(C=N[N-]S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)c1Cl ZINC000814822614 941725954 /nfs/dbraw/zinc/72/59/54/941725954.db2.gz VDJGPABJRBHJQU-UHFFFAOYSA-N -1 1 357.779 1.435 20 30 FDEDMM CN(C)c1ccc2c(c1)N(C)C(=O)C2=N[N-]c1nc(-c2cccnc2)no1 ZINC000814950469 941743424 /nfs/dbraw/zinc/74/34/24/941743424.db2.gz IBXPXQGBLWSZEW-UHFFFAOYSA-N -1 1 363.381 1.990 20 30 FDEDMM CN(C)c1ccc2c(c1)N(C)C(=O)C2=NN=c1nc(-c2cccnc2)[n-]o1 ZINC000814950469 941743426 /nfs/dbraw/zinc/74/34/26/941743426.db2.gz IBXPXQGBLWSZEW-UHFFFAOYSA-N -1 1 363.381 1.990 20 30 FDEDMM CCOC(=O)c1ccc(NC(=O)C(C#N)=C([O-])c2cnn(CC)n2)cc1 ZINC000815909784 942000579 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FDEDMM C#CCCCCCC(=O)N[C@@H]1CN(c2ccc(-c3nn[n-]n3)nn2)C[C@H]1C ZINC001573282099 946683128 /nfs/dbraw/zinc/68/31/28/946683128.db2.gz FUAHEQFNVGFUDL-UKRRQHHQSA-N -1 1 368.445 1.181 20 30 FDEDMM C#CCCCCCC(=O)N1C[C@@H](C)[C@@H](Nc2cncc(-c3nnn[n-]3)n2)C1 ZINC001573283456 946715575 /nfs/dbraw/zinc/71/55/75/946715575.db2.gz UGDWIEVKZDVOFB-HIFRSBDPSA-N -1 1 368.445 1.499 20 30 FDEDMM C#CCCCCCC(=O)N1C[C@@H](C)[C@@H](Nc2cncc(-c3nn[n-]n3)n2)C1 ZINC001573283456 946715579 /nfs/dbraw/zinc/71/55/79/946715579.db2.gz UGDWIEVKZDVOFB-HIFRSBDPSA-N -1 1 368.445 1.499 20 30 FDEDMM C#CCCCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2c1snc(C)c1-c1nn[n-]n1 ZINC001573284324 946743144 /nfs/dbraw/zinc/74/31/44/946743144.db2.gz ZAIOCOCHWHAPPV-UPJWGTAASA-N -1 1 371.470 1.661 20 30 FDEDMM C#CCCCC(=O)N[C@@H]1CC[C@H](CNc2ccc(-c3nnn[n-]3)nn2)C1 ZINC001573284910 946762597 /nfs/dbraw/zinc/76/25/97/946762597.db2.gz OCKGWGMBPNKPRN-QWHCGFSZSA-N -1 1 354.418 1.157 20 30 FDEDMM C#CCCCC(=O)N[C@@H]1CC[C@H](CNc2ccc(-c3nn[n-]n3)nn2)C1 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C#CCOCCC(=O)OCc1c(-c2nn[n-]n2)c(C)nn1-c1ccccc1 ZINC000823855904 607916392 /nfs/dbraw/zinc/91/63/92/607916392.db2.gz DCRHUNABGRMYQO-UHFFFAOYSA-N -1 1 366.381 1.444 20 30 FDEDMM Cc1cccc(C(=O)Nc2nc(-c3nn[nH]n3)c(C#N)[n-]2)c1Br ZINC000826296105 607961299 /nfs/dbraw/zinc/96/12/99/607961299.db2.gz JJXFPSXTEOFVMY-UHFFFAOYSA-N -1 1 373.174 1.785 20 30 FDEDMM N#CCOc1cccc(CC(=O)OCc2ccnc(-c3nnn[n-]3)c2)c1 ZINC000826381978 608030755 /nfs/dbraw/zinc/03/07/55/608030755.db2.gz IJLKAFLTONVGNN-UHFFFAOYSA-N -1 1 350.338 1.450 20 30 FDEDMM N#CCOc1cccc(CC(=O)OCc2ccnc(-c3nn[n-]n3)c2)c1 ZINC000826381978 608030756 /nfs/dbraw/zinc/03/07/56/608030756.db2.gz IJLKAFLTONVGNN-UHFFFAOYSA-N -1 1 350.338 1.450 20 30 FDEDMM COC(=O)[C@@H](C)n1cccc1C=Nn1c(C)cc(C)c(-c2nn[n-]n2)c1=O ZINC000826104374 608388720 /nfs/dbraw/zinc/38/87/20/608388720.db2.gz VOVPTDBFPMXMJU-GFCCVEGCSA-N -1 1 369.385 1.063 20 30 FDEDMM Cc1cccc(N(CCC#N)C(=O)Cn2ccnc2-c2nnn[n-]2)c1C ZINC000826298667 608892367 /nfs/dbraw/zinc/89/23/67/608892367.db2.gz 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C#CCOc1cccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)NCC3)c1 ZINC000116159680 671655899 /nfs/dbraw/zinc/65/58/99/671655899.db2.gz UBBPMYAFOAZNLT-UHFFFAOYSA-N -1 1 356.403 1.785 20 30 FDEDMM C#CCOc1ccc(F)cc1NC(=O)c1ccc(S(=O)(=O)[N-]C)o1 ZINC000152950302 671892624 /nfs/dbraw/zinc/89/26/24/671892624.db2.gz UPAKRPDEKFFAAO-UHFFFAOYSA-N -1 1 352.343 1.591 20 30 FDEDMM C=CC(C)(C)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-] ZINC000297359202 676425884 /nfs/dbraw/zinc/42/58/84/676425884.db2.gz BZNBUQRRTDRXFY-UHFFFAOYSA-N -1 1 354.428 1.564 20 30 FDEDMM O=C([N-]C[C@@H](O)C(F)(F)F)C(=O)Nc1c(F)c(F)c(F)c(F)c1F ZINC000298578253 676477350 /nfs/dbraw/zinc/47/73/50/676477350.db2.gz IYKYOQFSKKQWKS-UWTATZPHSA-N -1 1 366.164 1.360 20 30 FDEDMM CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C#N)nc2)c(C(=O)[O-])c1 ZINC000328320354 676598431 /nfs/dbraw/zinc/59/84/31/676598431.db2.gz MSNKFHMPMRXLRF-UHFFFAOYSA-N -1 1 360.351 1.411 20 30 FDEDMM O=C(NC1CCN(S(=O)(=O)C2CCOCC2)CC1)c1cncc([O-])c1 ZINC000328801488 676607354 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FDEDMM COc1cccc(C(=O)N2CCN(C(=O)c3ccc(C#N)c([O-])c3)CC2)c1 ZINC000442853757 538381653 /nfs/dbraw/zinc/38/16/53/538381653.db2.gz JPRVBIFZFORQQD-UHFFFAOYSA-N -1 1 365.389 1.871 20 30 FDEDMM Cc1c([N-]S(=O)(=O)c2ccc(C#N)c(F)c2)cccc1-n1cnnn1 ZINC000562370570 546113205 /nfs/dbraw/zinc/11/32/05/546113205.db2.gz YLHKGOSLSDMXLA-UHFFFAOYSA-N -1 1 358.358 1.782 20 30 FDEDMM Cc1nn(C)c(N2CCN(C(=O)c3c(F)ccc([O-])c3F)CC2)c1C#N ZINC000564251274 546860202 /nfs/dbraw/zinc/86/02/02/546860202.db2.gz IBEQMHNCSKPCDF-UHFFFAOYSA-N -1 1 361.352 1.546 20 30 FDEDMM CC[C@@H](C#N)NC(=O)C[N-]S(=O)(=O)c1c(Cl)cccc1Cl ZINC000567950066 548334284 /nfs/dbraw/zinc/33/42/84/548334284.db2.gz CLGYBSIBIFUXOU-QMMMGPOBSA-N -1 1 350.227 1.690 20 30 FDEDMM CCCSC[C@H](NS(=O)(=O)c1c(F)cc(C#N)cc1F)C(=O)[O-] ZINC000568707676 548644661 /nfs/dbraw/zinc/64/46/61/548644661.db2.gz HUUIDEPLHLPGSD-NSHDSACASA-N -1 1 364.395 1.711 20 30 FDEDMM CC(C)[C@@H](C#N)NC(=O)C[N-]S(=O)(=O)c1c(Cl)cccc1Cl ZINC000569105203 548798178 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FDEDMM CCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N2CC(C#N)C2)c(F)c1 ZINC000590757724 551813018 /nfs/dbraw/zinc/81/30/18/551813018.db2.gz HITWKEJEDLKZNW-UHFFFAOYSA-N -1 1 361.420 1.121 20 30 FDEDMM C[N-]S(=O)(=O)c1cc(C(=O)NC2(c3ccc(C#N)cc3)CCC2)co1 ZINC000594403727 552304116 /nfs/dbraw/zinc/30/41/16/552304116.db2.gz MXMRNGLKSMUZJE-UHFFFAOYSA-N -1 1 359.407 1.869 20 30 FDEDMM COC(=O)c1oc(S(=O)(=O)[N-]CCOc2ccc(C#N)cc2)cc1C ZINC000595314517 552521665 /nfs/dbraw/zinc/52/16/65/552521665.db2.gz HBNYZRSYMWVUTD-UHFFFAOYSA-N -1 1 364.379 1.604 20 30 FDEDMM COCCc1ccc(OC[C@H](O)CNC(=O)c2ccc(C#N)c([O-])c2)cc1 ZINC000597865942 552842309 /nfs/dbraw/zinc/84/23/09/552842309.db2.gz SQGZRSIQHHLOAW-QGZVFWFLSA-N -1 1 370.405 1.622 20 30 FDEDMM COCCc1ccc(OC[C@@H](O)CNC(=O)c2cc([O-])cc(C#N)c2)cc1 ZINC000597865918 552842356 /nfs/dbraw/zinc/84/23/56/552842356.db2.gz SIELMSOJNWPBFT-SFHVURJKSA-N -1 1 370.405 1.622 20 30 FDEDMM COC(=O)[C@](C)([N-]S(=O)(=O)CCCC#N)c1cccc([N+](=O)[O-])c1 ZINC000599484855 553070542 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600565381 /nfs/dbraw/zinc/56/53/81/600565381.db2.gz UXSNZVRJSLMOIV-MRXNPFEDSA-N -1 1 353.382 1.305 20 30 FDEDMM COc1ccnc(N2CCN([C@H](C(=O)[O-])c3ccc(C#N)cc3)CC2)c1 ZINC000738143000 600568930 /nfs/dbraw/zinc/56/89/30/600568930.db2.gz IPRRVYZNPIYKJP-SFHVURJKSA-N -1 1 352.394 1.910 20 30 FDEDMM CCOc1ccnc(N2CCN([C@@H](C(=O)[O-])c3ccc(C#N)cc3)CC2)n1 ZINC000737218338 600570348 /nfs/dbraw/zinc/57/03/48/600570348.db2.gz MAQACPNDFICQDG-QGZVFWFLSA-N -1 1 367.409 1.695 20 30 FDEDMM C#CCCN1CCC(NS(=O)(=O)c2cccc(C(=O)[O-])c2C)CC1 ZINC000825609122 601128165 /nfs/dbraw/zinc/12/81/65/601128165.db2.gz VWISRUKUHIYXOH-UHFFFAOYSA-N -1 1 350.440 1.459 20 30 FDEDMM COc1cccc(NC(=O)C(C#N)C(=O)c2csc(CNC(=O)[O-])n2)c1 ZINC000739951420 602727783 /nfs/dbraw/zinc/72/77/83/602727783.db2.gz DRAVVZROVCONHC-NSHDSACASA-N -1 1 374.378 1.880 20 30 FDEDMM COc1cccc(NC(=O)[C@@H](C#N)C(=O)c2csc(CNC(=O)[O-])n2)c1 ZINC000739951420 602727785 /nfs/dbraw/zinc/72/77/85/602727785.db2.gz DRAVVZROVCONHC-NSHDSACASA-N -1 1 374.378 1.880 20 30 FDEDMM CC(C)CN(CCC#N)S(=O)(=O)c1ccc(F)cc1-c1nn[n-]n1 ZINC000824255441 607607654 /nfs/dbraw/zinc/60/76/54/607607654.db2.gz JWWFNDYIYIZXLH-UHFFFAOYSA-N -1 1 352.395 1.566 20 30 FDEDMM N#CCC[C@H](C#N)CN1CCN(c2oc(C3CC3)nc2-c2nn[n-]n2)CC1 ZINC000826381101 607643906 /nfs/dbraw/zinc/64/39/06/607643906.db2.gz XIXHIMRUFOUHSC-GFCCVEGCSA-N -1 1 367.417 1.298 20 30 FDEDMM O=C([O-])NCCNC(=O)[C@@H]1CCCN(CC#Cc2ccc(Cl)cc2)C1 ZINC000832647330 603962507 /nfs/dbraw/zinc/96/25/07/603962507.db2.gz BCTJDTHLCZTQQQ-OAHLLOKOSA-N -1 1 363.845 1.787 20 30 FDEDMM C[C@@H](C(=O)N(C)C1(C#N)CCC(C)CC1)N1CCC([C@@H](O)C(=O)[O-])CC1 ZINC000833600757 604986943 /nfs/dbraw/zinc/98/69/43/604986943.db2.gz GIAZRJRDXQIAGA-RGUMBQAQSA-N -1 1 365.474 1.463 20 30 FDEDMM N#CC(C(=O)[C@@H]1CC12CCN(C(=O)[O-])CC2)c1nnc2n1CCCCC2 ZINC000833960362 605948270 /nfs/dbraw/zinc/94/82/70/605948270.db2.gz ILIJZBTUMHXXDD-OLZOCXBDSA-N -1 1 357.414 1.961 20 30 FDEDMM C=C[C@H](C)NC(=O)N1CCN(c2oc(C3CC3)nc2-c2nn[n-]n2)CC1 ZINC000819730018 606800597 /nfs/dbraw/zinc/80/05/97/606800597.db2.gz PTWIVEPWXCDFKD-JTQLQIEISA-N -1 1 358.406 1.138 20 30 FDEDMM Cc1nn(CCCOc2cccc(C#N)c2)c(=O)c(-c2nn[n-]n2)c1C ZINC000822500965 606838249 /nfs/dbraw/zinc/83/82/49/606838249.db2.gz PBHFJAQMVQZQEM-UHFFFAOYSA-N -1 1 351.370 1.381 20 30 FDEDMM C=CCCOCCNC(=O)CCc1c(C)[nH]c(=O)c(-c2nn[n-]n2)c1C ZINC000823899475 607943729 /nfs/dbraw/zinc/94/37/29/607943729.db2.gz WWURUNSFTPAATM-UHFFFAOYSA-N -1 1 360.418 1.226 20 30 FDEDMM N#Cc1[n-]c(NC(=O)C(F)(F)c2c(F)cccc2F)nc1-c1nn[nH]n1 ZINC000826382538 607961359 /nfs/dbraw/zinc/96/13/59/607961359.db2.gz ITCURCDNVPRBLS-UHFFFAOYSA-N -1 1 366.238 1.470 20 30 FDEDMM N#Cc1[n-]c(NC(=O)c2cc(F)c(Cl)cc2F)nc1-c1nn[nH]n1 ZINC000826382647 608116882 /nfs/dbraw/zinc/11/68/82/608116882.db2.gz ONPWIKGGZQRVPV-UHFFFAOYSA-N -1 1 350.676 1.645 20 30 FDEDMM CCc1nn(Cc2ccc(C#N)cc2OC)c(=O)c(-c2nn[n-]n2)c1CC ZINC000825762907 608263865 /nfs/dbraw/zinc/26/38/65/608263865.db2.gz KSJDHRQFZIXRFM-UHFFFAOYSA-N -1 1 365.397 1.477 20 30 FDEDMM Cc1oc(NC(=O)COC(=O)C#Cc2ccccc2)c(-c2nn[n-]n2)c1C ZINC000826342602 608318361 /nfs/dbraw/zinc/31/83/61/608318361.db2.gz RYQFVRRWEDBFQT-UHFFFAOYSA-N -1 1 365.349 1.610 20 30 FDEDMM N#Cc1ccc(N2CCN(c3oc(C4CC4)nc3-c3nn[n-]n3)CC2)cn1 ZINC000826385506 608366803 /nfs/dbraw/zinc/36/68/03/608366803.db2.gz PKVQUQQTHMKTBB-UHFFFAOYSA-N -1 1 363.385 1.325 20 30 FDEDMM CC(C)(C#N)CNS(=O)(=O)c1ccc(C(F)(F)F)cc1-c1nn[n-]n1 ZINC000824058858 609398136 /nfs/dbraw/zinc/39/81/36/609398136.db2.gz FXQGDRFTBZRNDS-UHFFFAOYSA-N -1 1 374.348 1.714 20 30 FDEDMM CC1(C#N)CCN(S(=O)(=O)c2cccc(F)c2-c2nnn[n-]2)CC1 ZINC000824776430 609578755 /nfs/dbraw/zinc/57/87/55/609578755.db2.gz AKSWIYOKYVHZTE-UHFFFAOYSA-N -1 1 350.379 1.320 20 30 FDEDMM CC1(C#N)CCN(S(=O)(=O)c2cccc(F)c2-c2nn[n-]n2)CC1 ZINC000824776430 609578757 /nfs/dbraw/zinc/57/87/57/609578757.db2.gz AKSWIYOKYVHZTE-UHFFFAOYSA-N -1 1 350.379 1.320 20 30 FDEDMM C#CCOc1cccc([N-]S(=O)(=O)c2cccc(-n3cnnn3)c2)c1 ZINC000108249985 671614705 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183203355 /nfs/dbraw/zinc/20/33/55/183203355.db2.gz WSBJHZWAGTXKRO-ZDUSSCGKSA-N -1 1 361.423 1.965 20 30 FDEDMM CC(C)(C)OC(=O)N1CC=C(C[N-]S(=O)(=O)c2ccc(C#N)o2)CC1 ZINC000287276399 183250852 /nfs/dbraw/zinc/25/08/52/183250852.db2.gz IMZAQZVZTROACJ-UHFFFAOYSA-N -1 1 367.427 1.997 20 30 FDEDMM C[C@@H](CCO)[N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F ZINC000295645828 184091136 /nfs/dbraw/zinc/09/11/36/184091136.db2.gz PWQAENKSFQPYSP-ZETCQYMHSA-N -1 1 351.197 1.509 20 30 FDEDMM N#CC1(CS(=O)(=O)N[C@H](CN2CCCCC2)C(=O)[O-])CCCCC1 ZINC000548550806 542700327 /nfs/dbraw/zinc/70/03/27/542700327.db2.gz HYBXHGGIKYUWBY-CQSZACIVSA-N -1 1 357.476 1.319 20 30 FDEDMM Cn1cc(S(=O)(=O)[N-]CCOc2ccc(C#N)cc2)c(C(F)(F)F)n1 ZINC000549370691 542874809 /nfs/dbraw/zinc/87/48/09/542874809.db2.gz AYMOJWMTIPMCFC-UHFFFAOYSA-N -1 1 374.344 1.668 20 30 FDEDMM CN1C(=O)C[C@@H]([N-]S(=O)(=O)c2ccc(C#N)o2)[C@H]1c1ccc(F)cc1 ZINC000367773275 260089925 /nfs/dbraw/zinc/08/99/25/260089925.db2.gz GFEBABOPIQGXKJ-CZUORRHYSA-N -1 1 363.370 1.541 20 30 FDEDMM C[C@]1(c2ccc([N-]S(=O)(=O)c3cccc(C#N)c3)cc2)NC(=O)NC1=O ZINC000042006198 519677004 /nfs/dbraw/zinc/67/70/04/519677004.db2.gz CYBGHKQANUBIFZ-QGZVFWFLSA-N -1 1 370.390 1.414 20 30 FDEDMM Cc1ccc(C#N)cc1[N-]S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C ZINC000050533206 522918470 /nfs/dbraw/zinc/91/84/70/522918470.db2.gz GJWRQJLWYITPOA-UHFFFAOYSA-N -1 1 356.407 1.858 20 30 FDEDMM Cn1[n-]cc2c(=O)c(C(=O)Nc3cnn(-c4ncccc4C#N)c3)cnc1-2 ZINC000184276328 536125325 /nfs/dbraw/zinc/12/53/25/536125325.db2.gz QFMWSOLWRPKADV-UHFFFAOYSA-N -1 1 360.337 1.379 20 30 FDEDMM C=CC[C@H](CO)[N-]S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-] ZINC000186666918 536240526 /nfs/dbraw/zinc/24/05/26/536240526.db2.gz LCCSUVRPSJWLCR-SECBINFHSA-N -1 1 365.205 1.573 20 30 FDEDMM Cc1cc(C)nc([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C)CC#N)c1 ZINC000349609256 537448144 /nfs/dbraw/zinc/44/81/44/537448144.db2.gz AGCQOMQRWIFHDQ-GFCCVEGCSA-N -1 1 374.488 1.052 20 30 FDEDMM CCCc1cc(=O)[n-]c(SCCS(=O)(=O)c2ccc(C#N)cn2)n1 ZINC000289513648 537573503 /nfs/dbraw/zinc/57/35/03/537573503.db2.gz CPJGQIMQSLKMQP-UHFFFAOYSA-N -1 1 364.452 1.967 20 30 FDEDMM Cc1[nH]c(=O)sc1S(=O)(=O)[N-]CCNC(=O)C[C@@H]1CCCCO1 ZINC000329915652 537645107 /nfs/dbraw/zinc/64/51/07/537645107.db2.gz YLFIYBLLUOGBJZ-JTQLQIEISA-N -1 1 363.461 1.351 20 30 FDEDMM CCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)NCCCC#N)c(F)c1 ZINC000451389064 538239195 /nfs/dbraw/zinc/23/91/95/538239195.db2.gz PFLYDMJVAPDNMK-UHFFFAOYSA-N -1 1 363.436 1.559 20 30 FDEDMM COC[C@H]([N-]S(=O)(=O)c1cccnc1C#N)c1ccc(F)c(F)c1 ZINC000428406823 538297082 /nfs/dbraw/zinc/29/70/82/538297082.db2.gz VZFRREVHLXFLAE-AWEZNQCLSA-N -1 1 353.350 1.897 20 30 FDEDMM C=C[C@@H]1OCCC[C@H]1NC(=O)Nc1ccc([N-]S(C)(=O)=O)c(OC)c1 ZINC000454768700 538599186 /nfs/dbraw/zinc/59/91/86/538599186.db2.gz JAHGXTXRSWODRZ-OCCSQVGLSA-N -1 1 369.443 1.922 20 30 FDEDMM N#Cc1ccc(S(=O)(=O)[N-]CC(=O)Nc2ccc(F)c(F)c2F)o1 ZINC000561476913 545868138 /nfs/dbraw/zinc/86/81/38/545868138.db2.gz JZVGCGFAUBLIOS-UHFFFAOYSA-N -1 1 359.285 1.486 20 30 FDEDMM CCOC(=O)c1n[n-]c(C2CCN(C(=O)c3ccc(C#N)cn3)CC2)n1 ZINC000562541264 546173168 /nfs/dbraw/zinc/17/31/68/546173168.db2.gz RBGGTBLZTXOITB-UHFFFAOYSA-N -1 1 354.370 1.268 20 30 FDEDMM N#Cc1ccc(S(=O)(=O)[N-][C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)o1 ZINC000562871394 546301349 /nfs/dbraw/zinc/30/13/49/546301349.db2.gz KQCKWKSEDPSARY-OAHLLOKOSA-N -1 1 370.390 1.497 20 30 FDEDMM COC(=O)[C@@]1([N-]S(=O)(=O)Cc2ccc(CC#N)cc2)CCSC1 ZINC000564653441 546990535 /nfs/dbraw/zinc/99/05/35/546990535.db2.gz GOGQCENHJWGAMS-OAHLLOKOSA-N -1 1 354.453 1.221 20 30 FDEDMM N#C[C@H](NC(=O)C[N-]S(=O)(=O)c1c(Cl)cccc1Cl)C1CC1 ZINC000574278976 550288237 /nfs/dbraw/zinc/28/82/37/550288237.db2.gz BQAJXAZHFAZDPO-NSHDSACASA-N -1 1 362.238 1.690 20 30 FDEDMM COCCN(C)S(=O)(=O)[N-]c1ccn(-c2ccc(C#N)cc2F)n1 ZINC000581670117 551120312 /nfs/dbraw/zinc/12/03/12/551120312.db2.gz RYGLGHCJDUWWBD-UHFFFAOYSA-N -1 1 353.379 1.118 20 30 FDEDMM N#Cc1cc([O-])cc(C(=O)Nc2cccc(CN3C(=O)CNC3=O)c2)c1 ZINC000589168490 551715057 /nfs/dbraw/zinc/71/50/57/551715057.db2.gz QLFIBTKRCXZGKP-UHFFFAOYSA-N -1 1 350.334 1.568 20 30 FDEDMM Cc1cc(NC(=O)c2cc([O-])cc(C#N)c2)n([C@@H]2CCS(=O)(=O)C2)n1 ZINC000589169958 551715134 /nfs/dbraw/zinc/71/51/34/551715134.db2.gz WTDSGHYTQXJQNU-CYBMUJFWSA-N -1 1 360.395 1.381 20 30 FDEDMM N#Cc1cc([O-])cc(C(=O)NCCN2CCN(c3ccccc3)CC2)c1 ZINC000589168523 551715266 /nfs/dbraw/zinc/71/52/66/551715266.db2.gz YJLNDQLBQVQQSC-UHFFFAOYSA-N -1 1 350.422 1.816 20 30 FDEDMM N#Cc1cc([O-])cc(C(=O)N2CCN(c3ccc(C(N)=O)cc3)CC2)c1 ZINC000589181805 551715782 /nfs/dbraw/zinc/71/57/82/551715782.db2.gz CBCSMCFBSVBHAK-UHFFFAOYSA-N -1 1 350.378 1.325 20 30 FDEDMM COc1ccc(CN2CC[C@H](NC(=O)c3cc([O-])cc(C#N)c3)C2=O)cc1 ZINC000589181311 551715878 /nfs/dbraw/zinc/71/58/78/551715878.db2.gz LNYFIPPMUSGCFM-SFHVURJKSA-N -1 1 365.389 1.803 20 30 FDEDMM COc1cc(CN2CCC(N3C[C@H](C(=O)[O-])CC3=O)CC2)ccc1C#N ZINC000593333246 552090896 /nfs/dbraw/zinc/09/08/96/552090896.db2.gz NYORAOXGATXJTM-OAHLLOKOSA-N -1 1 357.410 1.464 20 30 FDEDMM CCCc1cc(=O)n2[n-]c(NC(=O)[C@H](C)Oc3ccc(C#N)cc3)nc2n1 ZINC000598892452 552940065 /nfs/dbraw/zinc/94/00/65/552940065.db2.gz FHWFTYPXUAXCLG-NSHDSACASA-N -1 1 366.381 1.648 20 30 FDEDMM COC(=O)[C@H](Cc1cccc(OC)c1)[N-]S(=O)(=O)CC1(C#N)CC1 ZINC000599405254 553048256 /nfs/dbraw/zinc/04/82/56/553048256.db2.gz SWPMOFPLISMOSR-AWEZNQCLSA-N -1 1 352.412 1.002 20 30 FDEDMM C[N-]S(=O)(=O)c1ccc(C(=O)N2CCc3c(CC#N)cccc3C2)o1 ZINC000600785203 553314779 /nfs/dbraw/zinc/31/47/79/553314779.db2.gz OEWCLCWHDWAAAC-UHFFFAOYSA-N -1 1 359.407 1.452 20 30 FDEDMM CNS(=O)(=O)c1ccc([N-]S(=O)(=O)c2cc(C#N)ccc2C)cc1 ZINC000609629730 554405444 /nfs/dbraw/zinc/40/54/44/554405444.db2.gz IMNGFIKMDRADAT-UHFFFAOYSA-N -1 1 365.436 1.576 20 30 FDEDMM COC(=O)C[C@@H]([N-]S(=O)(=O)c1cccnc1C#N)c1cccs1 ZINC000617465000 555447521 /nfs/dbraw/zinc/44/75/21/555447521.db2.gz WVLKBNJHDNYROX-SNVBAGLBSA-N -1 1 351.409 1.597 20 30 FDEDMM N#CCc1cccc(S(=O)(=O)[N-]c2ccc3n[nH]c(C(N)=O)c3c2)c1 ZINC000619463695 555781732 /nfs/dbraw/zinc/78/17/32/555781732.db2.gz OZOVOVBDSVIKOC-UHFFFAOYSA-N -1 1 355.379 1.529 20 30 FDEDMM C=C[C@@H]1OCC[C@H]1CNC(=O)c1c[n-]c2cc(OC)cc(OC)c2c1=O ZINC000627830961 557512291 /nfs/dbraw/zinc/51/22/91/557512291.db2.gz VVCXNLNUTHVABX-NHYWBVRUSA-N -1 1 358.394 1.866 20 30 FDEDMM Cc1[nH]c(=O)sc1S(=O)(=O)[N-]CCNc1cccc(F)c1C#N ZINC000463246474 568124248 /nfs/dbraw/zinc/12/42/48/568124248.db2.gz DDFRKINAHUJPEN-UHFFFAOYSA-N -1 1 356.404 1.558 20 30 FDEDMM Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1ccc(F)c(-c2nn[nH]n2)c1 ZINC000737306241 598932352 /nfs/dbraw/zinc/93/23/52/598932352.db2.gz PQNRKVOJWRHCQP-UHFFFAOYSA-N -1 1 358.358 1.987 20 30 FDEDMM Cc1nc(C)c(-c2nn[n-]n2)c(S[C@@H](C(N)=O)c2ccc(C#N)cc2)n1 ZINC000737471463 599012892 /nfs/dbraw/zinc/01/28/92/599012892.db2.gz RAOZHVNQKVIULI-CYBMUJFWSA-N -1 1 366.410 1.464 20 30 FDEDMM CN1CCN(CCOc2ccc(NC(=O)[C@@](C)(C#N)CC(=O)[O-])cc2)CC1 ZINC000820626393 597652113 /nfs/dbraw/zinc/65/21/13/597652113.db2.gz NMGPUXOIZOVBFU-LJQANCHMSA-N -1 1 374.441 1.256 20 30 FDEDMM Cc1cc(C)n(N=Cc2cnn(Cc3ccccc3)c2)c(=O)c1-c1nn[n-]n1 ZINC000737255647 598233613 /nfs/dbraw/zinc/23/36/13/598233613.db2.gz BJLIYQRYAONUKQ-UHFFFAOYSA-N -1 1 374.408 1.772 20 30 FDEDMM C[C@@H](NS(=O)(=O)c1ccc(-c2nnn[n-]2)nc1)c1ccc(C#N)cc1 ZINC000736129608 598268155 /nfs/dbraw/zinc/26/81/55/598268155.db2.gz GQWNVQIKBWQQHS-SNVBAGLBSA-N -1 1 355.383 1.173 20 30 FDEDMM C[C@@H](NS(=O)(=O)c1ccc(-c2nn[n-]n2)nc1)c1ccc(C#N)cc1 ZINC000736129608 598268157 /nfs/dbraw/zinc/26/81/57/598268157.db2.gz GQWNVQIKBWQQHS-SNVBAGLBSA-N -1 1 355.383 1.173 20 30 FDEDMM COc1c(CN=Nc2oc(CC(C)C)nc2-c2nn[n-]n2)c(C)nn1C ZINC000737025905 598314085 /nfs/dbraw/zinc/31/40/85/598314085.db2.gz PAVBIHNULFGAGK-UHFFFAOYSA-N -1 1 359.394 1.550 20 30 FDEDMM C[C@H](Oc1ccc2c(c1)CCC2)C(=O)Nc1nc(-c2nn[nH]n2)c(C#N)[n-]1 ZINC000736174938 598401028 /nfs/dbraw/zinc/40/10/28/598401028.db2.gz POYAVTVQXXQXKQ-VIFPVBQESA-N -1 1 364.369 1.356 20 30 FDEDMM CC(C)CN(CCC(=O)[O-])CC(=O)[C@@H](C#N)c1nc2ccccc2c(=O)[nH]1 ZINC000736433043 600090584 /nfs/dbraw/zinc/09/05/84/600090584.db2.gz RMNPBBNJTUVASV-CQSZACIVSA-N -1 1 370.409 1.944 20 30 FDEDMM CN(C(=O)CN(CCC(=O)[O-])C[C@@H]1CCCO1)C1(C#N)CCCCC1 ZINC000737324170 600509731 /nfs/dbraw/zinc/50/97/31/600509731.db2.gz NAEOHPLLBXQSLS-HNNXBMFYSA-N -1 1 351.447 1.627 20 30 FDEDMM N#CC(C(=O)c1csc(CNC(=O)[O-])n1)c1nnc2n1CCCCC2 ZINC000740303138 602728308 /nfs/dbraw/zinc/72/83/08/602728308.db2.gz HBHCIBALFBJQEH-SECBINFHSA-N -1 1 360.399 1.719 20 30 FDEDMM N#CCCCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1-c1nn[n-]n1 ZINC000826381771 607609360 /nfs/dbraw/zinc/60/93/60/607609360.db2.gz YPINUMAZNIZQBY-UHFFFAOYSA-N -1 1 374.348 1.858 20 30 FDEDMM C[C@H](C#N)CNS(=O)(=O)c1ccc(C(F)(F)F)cc1-c1nn[n-]n1 ZINC000824035555 607655741 /nfs/dbraw/zinc/65/57/41/607655741.db2.gz ZWMJISQJSXYLOX-SSDOTTSWSA-N -1 1 360.321 1.323 20 30 FDEDMM C[C@@H](NS(=O)(=O)c1c(F)cc(C#N)cc1F)[C@H]1CCCN(C(=O)[O-])C1 ZINC000825502880 603913154 /nfs/dbraw/zinc/91/31/54/603913154.db2.gz MAJIJEGFDJKZIV-KOLCDFICSA-N -1 1 373.381 1.893 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N#Cc1ccc(S(=O)(=O)[N-]CCCC(=O)N2CCc3ccccc32)o1 ZINC000571190221 549559766 /nfs/dbraw/zinc/55/97/66/549559766.db2.gz ADTZHRPOROLPLU-UHFFFAOYSA-N -1 1 359.407 1.799 20 30 FDEDMM N#CCc1ccc(CS(=O)(=O)[N-]Cc2nc(C(F)(F)F)no2)cc1 ZINC000577175318 550628399 /nfs/dbraw/zinc/62/83/99/550628399.db2.gz QCBHWQOTCXPLRV-UHFFFAOYSA-N -1 1 360.317 1.774 20 30 FDEDMM N#Cc1cc([O-])cc(C(=O)N2CCC(CNC(=O)c3ccccn3)CC2)c1 ZINC000589190896 551716115 /nfs/dbraw/zinc/71/61/15/551716115.db2.gz UJJNTMDOJHSANO-UHFFFAOYSA-N -1 1 364.405 1.941 20 30 FDEDMM COc1cc(C[C@H](CO)CNC(=O)c2cc([O-])cc(C#N)c2)cc(OC)c1 ZINC000589188781 551716150 /nfs/dbraw/zinc/71/61/50/551716150.db2.gz LSXZCYNWOMFSJQ-HNNXBMFYSA-N -1 1 370.405 1.862 20 30 FDEDMM COCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc([O-])cc(C#N)c1 ZINC000589193657 551716737 /nfs/dbraw/zinc/71/67/37/551716737.db2.gz XSMZUHLJCNLDNC-SFHVURJKSA-N -1 1 367.405 1.368 20 30 FDEDMM CCOC(=O)c1ccc(N2CC(NC(=O)c3cc([O-])cc(C#N)c3)C2)nc1 ZINC000589201119 551717074 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N#Cc1ccc([C@H](OC(=O)c2sccc2-c2nn[n-]n2)C(N)=O)cc1 ZINC000737713360 599125986 /nfs/dbraw/zinc/12/59/86/599125986.db2.gz XASIMYPTNBEAKI-NSHDSACASA-N -1 1 354.351 1.183 20 30 FDEDMM N#CCc1ccc(NC(=O)COC(=O)c2ccc(-c3nnn[n-]3)nc2)cc1 ZINC000737698497 599132970 /nfs/dbraw/zinc/13/29/70/599132970.db2.gz ZPFZABAHQHSNIH-UHFFFAOYSA-N -1 1 363.337 1.123 20 30 FDEDMM N#CCc1ccc(NC(=O)COC(=O)c2ccc(-c3nn[n-]n3)nc2)cc1 ZINC000737698497 599132972 /nfs/dbraw/zinc/13/29/72/599132972.db2.gz ZPFZABAHQHSNIH-UHFFFAOYSA-N -1 1 363.337 1.123 20 30 FDEDMM C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(-c3nnn[n-]3)nc2)c1C ZINC000735443425 599142075 /nfs/dbraw/zinc/14/20/75/599142075.db2.gz UZQAUCMKUGRFPW-UHFFFAOYSA-N -1 1 366.381 1.906 20 30 FDEDMM C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(-c3nn[n-]n3)nc2)c1C ZINC000735443425 599142078 /nfs/dbraw/zinc/14/20/78/599142078.db2.gz UZQAUCMKUGRFPW-UHFFFAOYSA-N -1 1 366.381 1.906 20 30 FDEDMM N#Cc1c(-c2nn[n-]n2)nc(N)n1CCOc1ccc(C(F)(F)F)cc1 ZINC000737703701 598420304 /nfs/dbraw/zinc/42/03/04/598420304.db2.gz ARVQKWIYWSFWNU-UHFFFAOYSA-N -1 1 364.291 1.615 20 30 FDEDMM C[C@@H](C#N)CSc1ccccc1NC(=O)Cn1cnc(-c2nn[n-]n2)n1 ZINC000735505300 598492179 /nfs/dbraw/zinc/49/21/79/598492179.db2.gz QDLUAGTYGYXVBM-JTQLQIEISA-N -1 1 369.414 1.349 20 30 FDEDMM C#Cc1cccc(N(CC)S(=O)(=O)c2ccc(-c3nnn[n-]3)nc2)c1 ZINC000735391980 598662585 /nfs/dbraw/zinc/66/25/85/598662585.db2.gz ZUEOFFCDNWFTIZ-UHFFFAOYSA-N -1 1 354.395 1.458 20 30 FDEDMM C#Cc1cccc(N(CC)S(=O)(=O)c2ccc(-c3nn[n-]n3)nc2)c1 ZINC000735391980 598662587 /nfs/dbraw/zinc/66/25/87/598662587.db2.gz ZUEOFFCDNWFTIZ-UHFFFAOYSA-N -1 1 354.395 1.458 20 30 FDEDMM CC#CCOC(=O)CSc1[nH]c(=O)cc(C(F)(F)F)c1-c1nn[n-]n1 ZINC000819763777 599650053 /nfs/dbraw/zinc/65/00/53/599650053.db2.gz CXMCPEITEOOUDP-UHFFFAOYSA-N -1 1 373.316 1.645 20 30 FDEDMM Cc1ccc(C(=O)Nc2nc(-c3nn[nH]n3)c(C#N)[n-]2)c(Br)c1 ZINC000826282617 607862963 /nfs/dbraw/zinc/86/29/63/607862963.db2.gz XTIYMBMNQIJUEX-UHFFFAOYSA-N -1 1 373.174 1.785 20 30 FDEDMM O=C([O-])[C@H]1CCCN(CC(=O)NCC#Cc2cccc(C(F)(F)F)c2)C1 ZINC000739279422 601029780 /nfs/dbraw/zinc/02/97/80/601029780.db2.gz YWYWIHGFAXYFSH-AWEZNQCLSA-N -1 1 368.355 1.970 20 30 FDEDMM COc1ccccc1N(CCC#N)C(=O)[C@H](C)N1C[C@H](C)[C@H](C(=O)[O-])C1 ZINC000832618091 601509515 /nfs/dbraw/zinc/50/95/15/601509515.db2.gz LSKSHYDXWIDLJX-SOUVJXGZSA-N -1 1 359.426 1.983 20 30 FDEDMM C=CCN1C(=O)N=NC1S[C@H](C)C(=O)NCc1ccc(C(=O)[O-])cc1 ZINC000825711029 601863058 /nfs/dbraw/zinc/86/30/58/601863058.db2.gz LWECPEPBSAVHRV-SNVBAGLBSA-N -1 1 362.411 1.665 20 30 FDEDMM CC(C)OC(=O)c1ccc(Cn2c(N)nc(-c3nn[n-]n3)c2C#N)cc1 ZINC000824309357 607543407 /nfs/dbraw/zinc/54/34/07/607543407.db2.gz LCHDMJSKABESCA-UHFFFAOYSA-N -1 1 352.358 1.131 20 30 FDEDMM N#Cc1ccc(CN2CCCN(C(=O)N[C@H]3CCN(C(=O)[O-])C3)CC2)cc1 ZINC000740312489 602586086 /nfs/dbraw/zinc/58/60/86/602586086.db2.gz IFGFKHUNWWRAPK-KRWDZBQOSA-N -1 1 371.441 1.528 20 30 FDEDMM COc1ccccc1NC(=O)C(C#N)C(=O)c1csc(CNC(=O)[O-])n1 ZINC000739976274 602727921 /nfs/dbraw/zinc/72/79/21/602727921.db2.gz BFOMPFHANMUHAX-VIFPVBQESA-N -1 1 374.378 1.880 20 30 FDEDMM COc1ccccc1NC(=O)[C@@H](C#N)C(=O)c1csc(CNC(=O)[O-])n1 ZINC000739976274 602727923 /nfs/dbraw/zinc/72/79/23/602727923.db2.gz BFOMPFHANMUHAX-VIFPVBQESA-N -1 1 374.378 1.880 20 30 FDEDMM CC(C)CN(CCC#N)S(=O)(=O)c1cccc(F)c1-c1nnn[n-]1 ZINC000824255460 607607875 /nfs/dbraw/zinc/60/78/75/607607875.db2.gz KNHWJWIXWVVLFQ-UHFFFAOYSA-N -1 1 352.395 1.566 20 30 FDEDMM CC(C)CN(CCC#N)S(=O)(=O)c1cccc(F)c1-c1nn[n-]n1 ZINC000824255460 607607877 /nfs/dbraw/zinc/60/78/77/607607877.db2.gz KNHWJWIXWVVLFQ-UHFFFAOYSA-N -1 1 352.395 1.566 20 30 FDEDMM C[C@@H](NS(=O)(=O)c1cccc(F)c1-c1nnn[n-]1)c1cccc(C#N)c1 ZINC000824640569 607657016 /nfs/dbraw/zinc/65/70/16/607657016.db2.gz LFCNQIKWXKMUDP-SNVBAGLBSA-N -1 1 372.385 1.917 20 30 FDEDMM C[C@@H](NS(=O)(=O)c1cccc(F)c1-c1nn[n-]n1)c1cccc(C#N)c1 ZINC000824640569 607657017 /nfs/dbraw/zinc/65/70/17/607657017.db2.gz LFCNQIKWXKMUDP-SNVBAGLBSA-N -1 1 372.385 1.917 20 30 FDEDMM C#CCOc1ccccc1CNC(=O)N1CCN(CCC(=O)[O-])C[C@H]1C ZINC000833366985 605052466 /nfs/dbraw/zinc/05/24/66/605052466.db2.gz NTCSHPDDSZNIIE-OAHLLOKOSA-N -1 1 359.426 1.389 20 30 FDEDMM N#CC1(NC(=O)[C@]2(F)CCN(C(=O)[O-])C2)CCN(Cc2ccccc2)CC1 ZINC000833964456 605472270 /nfs/dbraw/zinc/47/22/70/605472270.db2.gz HMAISIXAZSVLDS-IBGZPJMESA-N -1 1 374.416 1.753 20 30 FDEDMM Cc1nc2c(-c3nnn[n-]3)cnn2c(C)c1CCC(=O)O[C@@H](C#N)C(C)C ZINC000822459725 606205937 /nfs/dbraw/zinc/20/59/37/606205937.db2.gz UIZXJPJCWZIQTI-AWEZNQCLSA-N -1 1 368.401 1.550 20 30 FDEDMM Cc1nc2c(-c3nn[n-]n3)cnn2c(C)c1CCC(=O)O[C@@H](C#N)C(C)C ZINC000822459725 606205938 /nfs/dbraw/zinc/20/59/38/606205938.db2.gz UIZXJPJCWZIQTI-AWEZNQCLSA-N -1 1 368.401 1.550 20 30 FDEDMM COc1cccc(C(C)=CC(=O)Nc2nc(-c3nn[nH]n3)c(C#N)[n-]2)c1 ZINC000821860226 606286145 /nfs/dbraw/zinc/28/61/45/606286145.db2.gz YRKVJGPQFMIPGX-TWGQIWQCSA-N -1 1 350.342 1.512 20 30 FDEDMM O=S(=O)(CCc1ccccc1)NN=Cc1ccc(-c2nn[n-]n2)s1 ZINC000823561958 606371320 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COc1ccnc(N2CCN([C@H](C(=O)[O-])c3ccc(C#N)cc3)CC2)n1 ZINC000738143649 600565180 /nfs/dbraw/zinc/56/51/80/600565180.db2.gz UXSNZVRJSLMOIV-INIZCTEOSA-N -1 1 353.382 1.305 20 30 FDEDMM CNS(=O)(=O)c1cccc(CN[C@H](C(=O)[O-])c2cccc(C#N)c2)c1 ZINC000831038940 601300837 /nfs/dbraw/zinc/30/08/37/601300837.db2.gz VDYVALIEQNSODF-INIZCTEOSA-N -1 1 359.407 1.382 20 30 FDEDMM CCN(C1CCN([C@@H](C(=O)[O-])c2cccc(C#N)c2)CC1)S(C)(=O)=O ZINC000829619304 601317767 /nfs/dbraw/zinc/31/77/67/601317767.db2.gz ZUVMGRCMTLLSTJ-MRXNPFEDSA-N -1 1 365.455 1.430 20 30 FDEDMM CS(=O)(=O)Nc1ccccc1C(=O)O[C@@H](C(=O)[O-])c1cccc(C#N)c1 ZINC000832704125 601346695 /nfs/dbraw/zinc/34/66/95/601346695.db2.gz YNODLXWCBLDWET-OAHLLOKOSA-N -1 1 374.374 1.912 20 30 FDEDMM C=CCn1c(=O)[nH]nc1S[C@H]1CCN(c2sccc2C(=O)[O-])C1=O ZINC000825711207 601863268 /nfs/dbraw/zinc/86/32/68/601863268.db2.gz UBKVYKMJLWUCPP-VIFPVBQESA-N -1 1 366.424 1.827 20 30 FDEDMM N#Cc1ccccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nn[n-]n1 ZINC000826387125 607573984 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C=CCc1cc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)[O-])cc(OC)c1OC ZINC000833378031 604895790 /nfs/dbraw/zinc/89/57/90/604895790.db2.gz GWECUXSNPMEHJG-AWEZNQCLSA-N -1 1 359.382 1.581 20 30 FDEDMM CC(C)(C)c1nc(-c2nn[n-]n2)c(N=NCc2cnc3cnccn23)o1 ZINC000819965414 606033677 /nfs/dbraw/zinc/03/36/77/606033677.db2.gz FWPSJTDBBYTNIZ-UHFFFAOYSA-N -1 1 352.362 1.641 20 30 FDEDMM N#Cc1ccc(S(=O)(=O)Nc2cnc3c(c2)C[C@@H](NC(=O)[O-])CC3)cc1 ZINC000833977210 606079090 /nfs/dbraw/zinc/07/90/90/606079090.db2.gz PAKYMAPCSBBVAO-ZDUSSCGKSA-N -1 1 372.406 1.879 20 30 FDEDMM CC(C)N(Cc1ccc(C#N)cc1)C(=O)Nc1nn(C)cc1-c1nnn[n-]1 ZINC000820121610 606159508 /nfs/dbraw/zinc/15/95/08/606159508.db2.gz RQNNTHSEOZEDNL-UHFFFAOYSA-N -1 1 365.401 1.914 20 30 FDEDMM CC(C)N(Cc1ccc(C#N)cc1)C(=O)Nc1nn(C)cc1-c1nn[n-]n1 ZINC000820121610 606159510 /nfs/dbraw/zinc/15/95/10/606159510.db2.gz RQNNTHSEOZEDNL-UHFFFAOYSA-N -1 1 365.401 1.914 20 30 FDEDMM Cc1oc(-n2cccc2)c(-c2nnn[n-]2)c1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000822535095 606299491 /nfs/dbraw/zinc/29/94/91/606299491.db2.gz GOHXIWCPOYKFEJ-NWDGAFQWSA-N -1 1 351.370 1.981 20 30 FDEDMM Cc1oc(-n2cccc2)c(-c2nn[n-]n2)c1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000822535095 606299493 /nfs/dbraw/zinc/29/94/93/606299493.db2.gz GOHXIWCPOYKFEJ-NWDGAFQWSA-N -1 1 351.370 1.981 20 30 FDEDMM CO[C@@H](C)c1nc(C)c(C(=O)Nc2nc(-c3nn[nH]n3)c(C#N)[n-]2)s1 ZINC000821676007 606591157 /nfs/dbraw/zinc/59/11/57/606591157.db2.gz YUWIRFFRZORZJI-LURJTMIESA-N -1 1 359.375 1.186 20 30 FDEDMM N#Cc1cccc(OCCCOC(=O)c2ccc(-c3nnn[n-]3)nc2)c1 ZINC000822837148 606949991 /nfs/dbraw/zinc/94/99/91/606949991.db2.gz GTJOBPSAUPPSBX-UHFFFAOYSA-N -1 1 350.338 1.759 20 30 FDEDMM N#Cc1cccc(OCCCOC(=O)c2ccc(-c3nn[n-]n3)nc2)c1 ZINC000822837148 606949992 /nfs/dbraw/zinc/94/99/92/606949992.db2.gz GTJOBPSAUPPSBX-UHFFFAOYSA-N -1 1 350.338 1.759 20 30 FDEDMM N#Cc1[n-]c(NC(=O)COC/C=C\c2ccccc2)nc1-c1nn[nH]n1 ZINC000822815072 606968548 /nfs/dbraw/zinc/96/85/48/606968548.db2.gz NJJLACNVHNKVKX-DAXSKMNVSA-N -1 1 350.342 1.130 20 30 FDEDMM CC(C)(C)c1ccc([C@@H](C#N)NC(=O)Cn2cnc(-c3nn[n-]n3)n2)cc1 ZINC000819959126 607215634 /nfs/dbraw/zinc/21/56/34/607215634.db2.gz ZFOBQUNWYUYESR-CYBMUJFWSA-N -1 1 365.401 1.137 20 30 FDEDMM CC(C)(C)c1nc(-c2nn[n-]n2)c(N=NCc2cccc(C(N)=O)c2)o1 ZINC000824141116 607887343 /nfs/dbraw/zinc/88/73/43/607887343.db2.gz CWRFRCTUKUKLED-UHFFFAOYSA-N -1 1 354.374 1.697 20 30 FDEDMM N#Cc1[n-]c(NC(=O)c2cnc(-c3cccnc3)s2)nc1-c1nn[nH]n1 ZINC000826382818 608078253 /nfs/dbraw/zinc/07/82/53/608078253.db2.gz WJRIKFUXMXWYSA-UHFFFAOYSA-N -1 1 364.354 1.232 20 30 FDEDMM COC[C@@H](C#N)OC(=O)c1cc(C2CC2)nc(SC)c1-c1nnn[n-]1 ZINC000826147693 608145766 /nfs/dbraw/zinc/14/57/66/608145766.db2.gz IDUXISHGTREDEZ-SECBINFHSA-N -1 1 360.399 1.556 20 30 FDEDMM COC[C@@H](C#N)OC(=O)c1cc(C2CC2)nc(SC)c1-c1nn[n-]n1 ZINC000826147693 608145767 /nfs/dbraw/zinc/14/57/67/608145767.db2.gz IDUXISHGTREDEZ-SECBINFHSA-N -1 1 360.399 1.556 20 30 FDEDMM C=CCn1c(Sc2ccc(-c3nnn[n-]3)nn2)nnc1-c1cccnc1 ZINC000823937068 608392947 /nfs/dbraw/zinc/39/29/47/608392947.db2.gz GZKSDNKUKZWNJK-UHFFFAOYSA-N -1 1 364.398 1.647 20 30 FDEDMM C=CCn1c(Sc2ccc(-c3nn[n-]n3)nn2)nnc1-c1cccnc1 ZINC000823937068 608392948 /nfs/dbraw/zinc/39/29/48/608392948.db2.gz GZKSDNKUKZWNJK-UHFFFAOYSA-N -1 1 364.398 1.647 20 30 FDEDMM C#C[C@@H](OC(=O)CCc1c(C)nc2c(-c3nnn[n-]3)cnn2c1C)C1CC1 ZINC000823838982 608454561 /nfs/dbraw/zinc/45/45/61/608454561.db2.gz XQZSWCPOTUGNFR-OAHLLOKOSA-N -1 1 365.397 1.414 20 30 FDEDMM C#C[C@@H](OC(=O)CCc1c(C)nc2c(-c3nn[n-]n3)cnn2c1C)C1CC1 ZINC000823838982 608454562 /nfs/dbraw/zinc/45/45/62/608454562.db2.gz XQZSWCPOTUGNFR-OAHLLOKOSA-N -1 1 365.397 1.414 20 30 FDEDMM N#Cc1[n-]c(NC(=O)c2ccc([C@@H]3CCCOC3)cc2)nc1-c1nn[nH]n1 ZINC000826382485 609147209 /nfs/dbraw/zinc/14/72/09/609147209.db2.gz GXMORNMWZXFVIC-GFCCVEGCSA-N -1 1 364.369 1.608 20 30 FDEDMM Cc1[nH]c(=O)c(-c2nn[n-]n2)c(C)c1CCC(=O)N1CCC(C)(C#N)CC1 ZINC000826232818 609174011 /nfs/dbraw/zinc/17/40/11/609174011.db2.gz JUDQZBPZLLKOMX-UHFFFAOYSA-N -1 1 369.429 1.669 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Cn1c2ccc([N-]S(=O)(=O)c3ccccc3CC#N)cc2n(C)c1=O ZINC000475814016 685647630 /nfs/dbraw/zinc/64/76/30/685647630.db2.gz SCPOCOPORXGAGW-UHFFFAOYSA-N -1 1 356.407 1.744 20 30 FDEDMM COc1ccc([N-]S(=O)(=O)c2ccc(C#N)c(F)c2)cc1NC(N)=O ZINC000489813351 687115697 /nfs/dbraw/zinc/11/56/97/687115697.db2.gz NSZRQXYWFZGHAM-UHFFFAOYSA-N -1 1 364.358 1.997 20 30 FDEDMM Cc1nc(-c2cccnc2)[n-]c(=O)c1CC(=O)NCC#C[C@@H]1CCCCO1 ZINC000891127777 773340123 /nfs/dbraw/zinc/34/01/23/773340123.db2.gz CNKNFZSAPSEBGJ-INIZCTEOSA-N -1 1 366.421 1.784 20 30 FDEDMM C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1C[C@@H]2CCN(C(=O)c3ncccc3[O-])[C@@H]2C1 ZINC001021444046 773362467 /nfs/dbraw/zinc/36/24/67/773362467.db2.gz GHEGBPPRDXGYSD-AFIMGQEJSA-N -1 1 371.437 1.441 20 30 FDEDMM C=C(C)C[C@@H](CO)[N-]S(=O)(=O)c1cc(Cl)c([N+](=O)[O-])cc1F ZINC001213519691 774960748 /nfs/dbraw/zinc/96/07/48/774960748.db2.gz POTPGSBWCBHRLH-QMMMGPOBSA-N -1 1 352.771 1.993 20 30 FDEDMM C=CCNC(=O)c1ccc([N-]S(=O)(=O)C[C@H](OC)[C@H]2CCOC2)cc1 ZINC000656617577 776995839 /nfs/dbraw/zinc/99/58/39/776995839.db2.gz OHFDRUSYUDSCSB-HOCLYGCPSA-N -1 1 368.455 1.396 20 30 FDEDMM N#Cc1ccc(C(=O)N2CCCN(Cc3noc(C4CC4)n3)CC2)cc1[O-] ZINC000188428175 784745453 /nfs/dbraw/zinc/74/54/53/784745453.db2.gz KRSLWCWIIMKMKS-UHFFFAOYSA-N -1 1 367.409 1.872 20 30 FDEDMM C=CCNC(=O)CNC(=O)c1c([O-])cnc2c(Br)cccc21 ZINC000685816586 785914276 /nfs/dbraw/zinc/91/42/76/785914276.db2.gz TVBQLKGQJLIDRY-UHFFFAOYSA-N -1 1 364.199 1.735 20 30 FDEDMM C=CCN(CC(=O)OCC)C(=O)Cc1c(C)nc(-c2ccncc2)[n-]c1=O ZINC000378581432 794363619 /nfs/dbraw/zinc/36/36/19/794363619.db2.gz VDRWIEGBGQRLJC-UHFFFAOYSA-N -1 1 370.409 1.261 20 30 FDEDMM C=C[C@@H]1OCCC[C@H]1C(=O)NC[C@@H]1CCN(C(=O)c2ncccc2[O-])C1 ZINC000982676464 810722090 /nfs/dbraw/zinc/72/20/90/810722090.db2.gz SXWQQAFHGYZLOS-LZWOXQAQSA-N -1 1 359.426 1.347 20 30 FDEDMM Cc1[nH]nc(C(=O)N2CC[C@H]3CN(Cc4cccc(C#N)c4)C[C@H]32)c1[O-] ZINC001075693441 814827921 /nfs/dbraw/zinc/82/79/21/814827921.db2.gz LCCCTUVHSQHIOS-JKSUJKDBSA-N -1 1 351.410 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N#Cc1cc(F)c(S(=O)(=O)NC[C@H]2CCCCN2C(=O)[O-])c(F)c1 ZINC000831113300 603914983 /nfs/dbraw/zinc/91/49/83/603914983.db2.gz ATHIALAWRSKLFC-SNVBAGLBSA-N -1 1 359.354 1.647 20 30 FDEDMM Cn1c2ccccc2nc1C(C#N)C(=O)CN(C[C@H]1CCCO1)C(=O)[O-] ZINC000830969561 604212515 /nfs/dbraw/zinc/21/25/15/604212515.db2.gz WHUXYDARHVEWKJ-CHWSQXEVSA-N -1 1 356.382 1.909 20 30 FDEDMM N#C[C@H](C(=O)CN(C[C@H]1CCCO1)C(=O)[O-])c1nnc2n1CCCCC2 ZINC000831064632 604227674 /nfs/dbraw/zinc/22/76/74/604227674.db2.gz KQVMFCXFROHREK-CHWSQXEVSA-N -1 1 361.402 1.340 20 30 FDEDMM N#Cc1cccc(C2(NS(=O)(=O)c3ccc(-c4nnn[n-]4)nc3)CC2)c1 ZINC000826386376 607691282 /nfs/dbraw/zinc/69/12/82/607691282.db2.gz BGCWNBAEUNNBRO-UHFFFAOYSA-N -1 1 367.394 1.101 20 30 FDEDMM N#Cc1cccc(C2(NS(=O)(=O)c3ccc(-c4nn[n-]n4)nc3)CC2)c1 ZINC000826386376 607691283 /nfs/dbraw/zinc/69/12/83/607691283.db2.gz BGCWNBAEUNNBRO-UHFFFAOYSA-N -1 1 367.394 1.101 20 30 FDEDMM C[C@H]1CN(CCC(=O)[O-])CCN1C(=O)c1cc2ccccc2n1CC#N ZINC000833622599 605161328 /nfs/dbraw/zinc/16/13/28/605161328.db2.gz BZVWZSDXHNMOHM-AWEZNQCLSA-N -1 1 354.410 1.786 20 30 FDEDMM C[C@H](OC(=O)c1ccc(-c2nnn[n-]2)s1)C(=O)Nc1cccc(C#N)c1 ZINC000820512977 606133682 /nfs/dbraw/zinc/13/36/82/606133682.db2.gz QZPKOKRHPMWLOY-VIFPVBQESA-N -1 1 368.378 1.984 20 30 FDEDMM C[C@H](OC(=O)c1ccc(-c2nn[n-]n2)s1)C(=O)Nc1cccc(C#N)c1 ZINC000820512977 606133683 /nfs/dbraw/zinc/13/36/83/606133683.db2.gz QZPKOKRHPMWLOY-VIFPVBQESA-N -1 1 368.378 1.984 20 30 FDEDMM Cc1nn(-c2ccccc2)c(COC(=O)c2cc(C#N)c[nH]2)c1-c1nn[n-]n1 ZINC000822486426 606231607 /nfs/dbraw/zinc/23/16/07/606231607.db2.gz JSTUQWDNSHKRNO-UHFFFAOYSA-N -1 1 374.364 1.918 20 30 FDEDMM N#Cc1[n-]c(NC(=O)[C@@H]2CC[N@@H+](C3CCCCC3)C2)nc1-c1nn[n-]n1 ZINC000822815382 606378903 /nfs/dbraw/zinc/37/89/03/606378903.db2.gz QDQYRSQSFSEOKS-SNVBAGLBSA-N -1 1 355.406 1.055 20 30 FDEDMM N#Cc1[n-]c(NC(=O)[C@@H]2CC[N@H+](C3CCCCC3)C2)nc1-c1nn[n-]n1 ZINC000822815382 606378904 /nfs/dbraw/zinc/37/89/04/606378904.db2.gz QDQYRSQSFSEOKS-SNVBAGLBSA-N 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CCn1c2ccc(C#N)cc2nc1NC(=O)c1ccc(-c2nn[n-]n2)nc1 ZINC000825793606 608179266 /nfs/dbraw/zinc/17/92/66/608179266.db2.gz XXFKYRCUMHRNNT-UHFFFAOYSA-N -1 1 359.353 1.755 20 30 FDEDMM Cc1nn(-c2ccccc2)c(CN2CCOC[C@H]2C#N)c1-c1nn[n-]n1 ZINC000826332160 608317178 /nfs/dbraw/zinc/31/71/78/608317178.db2.gz LMTFHQFEDVSPQU-CQSZACIVSA-N -1 1 350.386 1.085 20 30 FDEDMM N#Cc1[n-]c(NC(=O)c2cccc([C@@H]3CCCOC3)c2)nc1-c1nn[nH]n1 ZINC000826382391 608386150 /nfs/dbraw/zinc/38/61/50/608386150.db2.gz CAPWNZUIVHDCIU-GFCCVEGCSA-N -1 1 364.369 1.608 20 30 FDEDMM COc1cc(O)c(C=Nn2c(C)cc(C)c(-c3nn[n-]n3)c2=O)cc1OC ZINC000826181060 608534489 /nfs/dbraw/zinc/53/44/89/608534489.db2.gz JKQMCLFLSAGTIT-UHFFFAOYSA-N -1 1 370.369 1.250 20 30 FDEDMM CCOC(=O)c1ccc(C[N-]S(=O)(=O)c2cccc(F)c2C#N)o1 ZINC000125830969 671752398 /nfs/dbraw/zinc/75/23/98/671752398.db2.gz YYEBKQRDYVKJSN-UHFFFAOYSA-N -1 1 352.343 1.946 20 30 FDEDMM C[C@@H](C(=O)Nc1cc(S(=O)(=O)NC2CC2)ccc1[O-])N1CCOCC1 ZINC000329097914 676619890 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20 30 FDEDMM N#Cc1ccc(C(=O)N[C@H](CO)c2nc(-c3ccccc3)no2)cc1[O-] ZINC000586855118 551626109 /nfs/dbraw/zinc/62/61/09/551626109.db2.gz LFZSXNJJXVRUIH-CQSZACIVSA-N -1 1 350.334 1.777 20 30 FDEDMM C[C@@]1(c2ccc(CNC(=O)c3cc([O-])cc(C#N)c3)cc2)NC(=O)NC1=O ZINC000589175561 551715585 /nfs/dbraw/zinc/71/55/85/551715585.db2.gz QWYCXLGXOJMOGE-IBGZPJMESA-N -1 1 364.361 1.248 20 30 FDEDMM N#Cc1cc([O-])cc(C(=O)NCc2cccc(N3CCCS3(=O)=O)c2)c1 ZINC000589206271 551717179 /nfs/dbraw/zinc/71/71/79/551717179.db2.gz QYDBXQJZGBEDDN-UHFFFAOYSA-N -1 1 371.418 1.734 20 30 FDEDMM CCOC(=O)[C@H](CCOC(C)(C)C)[N-]S(=O)(=O)CC1(C#N)CCC1 ZINC000589228553 551719010 /nfs/dbraw/zinc/71/90/10/551719010.db2.gz GFZPSGRHSBSERW-ZDUSSCGKSA-N -1 1 360.476 1.737 20 30 FDEDMM Cc1cc(C[N-]S(=O)(=O)c2ccsc2C#N)nc(N2CCCC2)n1 ZINC000593597845 552147723 /nfs/dbraw/zinc/14/77/23/552147723.db2.gz LWMZZSRXPUZUDJ-UHFFFAOYSA-N -1 1 363.468 1.797 20 30 FDEDMM CCOC(=O)c1nc([C@H](CC(C)C)NC(=O)c2cccc(C#N)n2)n[n-]1 ZINC000593894845 552220006 /nfs/dbraw/zinc/22/00/06/552220006.db2.gz JCWKTBYDPWGLHC-ZDUSSCGKSA-N -1 1 356.386 1.765 20 30 FDEDMM CCOC(=O)c1nnc([C@H](CC(C)C)NC(=O)c2cccc(C#N)n2)[n-]1 ZINC000593894845 552220007 /nfs/dbraw/zinc/22/00/07/552220007.db2.gz JCWKTBYDPWGLHC-ZDUSSCGKSA-N -1 1 356.386 1.765 20 30 FDEDMM CCOC(=O)c1n[n-]c([C@H](CC(C)C)NC(=O)c2cccc(C#N)n2)n1 ZINC000593894845 552220009 /nfs/dbraw/zinc/22/00/09/552220009.db2.gz JCWKTBYDPWGLHC-ZDUSSCGKSA-N -1 1 356.386 1.765 20 30 FDEDMM CCOc1ccc(N2CCN(C(=O)c3cc([O-])cc(C#N)c3)CC2)nn1 ZINC000598505790 552903444 /nfs/dbraw/zinc/90/34/44/552903444.db2.gz KMXFMNHUESGSQE-UHFFFAOYSA-N -1 1 353.382 1.415 20 30 FDEDMM C[NH2+]CCCc1[n-][nH]c(=NC(=O)c2cc([O-])cc(C(F)(F)F)c2)c1C#N ZINC000598648054 552919759 /nfs/dbraw/zinc/91/97/59/552919759.db2.gz DLDHUKVXHUYXHJ-UHFFFAOYSA-N -1 1 367.331 2.410 20 30 FDEDMM C=C(C)C[C@H]([N-]S(=O)(=O)C[C@H]1COc2ccccc2O1)C(=O)OC ZINC000603395607 553779031 /nfs/dbraw/zinc/77/90/31/553779031.db2.gz HJVWNPDZUXIDOG-OLZOCXBDSA-N -1 1 355.412 1.254 20 30 FDEDMM N#Cc1cc(S(=O)(=O)[N-]c2cccc(S(N)(=O)=O)c2)ccc1Cl ZINC000603969790 553833744 /nfs/dbraw/zinc/83/37/44/553833744.db2.gz POBZHGUJSCHFPU-UHFFFAOYSA-N -1 1 371.827 1.660 20 30 FDEDMM N#Cc1cc([O-])cc(C(=O)N[C@@H]2CCN(Cc3ccc(F)cc3)C2=O)c1 ZINC000616710983 555324590 /nfs/dbraw/zinc/32/45/90/555324590.db2.gz HMAJKVYXGVRJKY-QGZVFWFLSA-N -1 1 353.353 1.934 20 30 FDEDMM N#Cc1cccc(-n2ccc(C(=O)N[C@H](c3nn[n-]n3)c3ccccc3)n2)c1 ZINC000619619821 555810964 /nfs/dbraw/zinc/81/09/64/555810964.db2.gz NZARKAVNQBOOTG-KRWDZBQOSA-N -1 1 370.376 1.776 20 30 FDEDMM Cc1ccc(-c2nn[nH]n2)cc1S(=O)(=O)[N-]c1cccc(OCC#N)c1 ZINC000737301901 598930655 /nfs/dbraw/zinc/93/06/55/598930655.db2.gz VFEYEVANGRLYLC-UHFFFAOYSA-N -1 1 370.394 1.878 20 30 FDEDMM C#Cc1cccc(NC(=O)CNc2c3ccccc3nnc2-c2nnn[n-]2)c1 ZINC000735390996 598959416 /nfs/dbraw/zinc/95/94/16/598959416.db2.gz KCISJEPELFKKJL-UHFFFAOYSA-N -1 1 370.376 1.842 20 30 FDEDMM C#Cc1cccc(NC(=O)CNc2c3ccccc3nnc2-c2nn[n-]n2)c1 ZINC000735390996 598959417 /nfs/dbraw/zinc/95/94/17/598959417.db2.gz KCISJEPELFKKJL-UHFFFAOYSA-N -1 1 370.376 1.842 20 30 FDEDMM Cc1cc(C)c(C#N)c(N(C)CCCc2[nH]nc(N)c2-c2nnn[n-]2)n1 ZINC000822193096 599142081 /nfs/dbraw/zinc/14/20/81/599142081.db2.gz LCBNLRPBNDQAMY-UHFFFAOYSA-N -1 1 352.406 1.125 20 30 FDEDMM Cc1cc(C)c(C#N)c(N(C)CCCc2[nH]nc(N)c2-c2nn[n-]n2)n1 ZINC000822193096 599142083 /nfs/dbraw/zinc/14/20/83/599142083.db2.gz LCBNLRPBNDQAMY-UHFFFAOYSA-N -1 1 352.406 1.125 20 30 FDEDMM CCc1ccc(NC(=O)[C@@H](C#N)C(=O)c2ccc(-c3nn[n-]n3)nc2)cc1 ZINC000736691977 599152734 /nfs/dbraw/zinc/15/27/34/599152734.db2.gz QLKMUTXQSXMZQY-AWEZNQCLSA-N -1 1 361.365 1.785 20 30 FDEDMM C[C@@](C#N)(CC(=O)[O-])C(=O)Nc1ccc2nc(N3CCOCC3)[nH]c2c1 ZINC000819855356 597634842 /nfs/dbraw/zinc/63/48/42/597634842.db2.gz BFGILWYDPYSIDB-KRWDZBQOSA-N -1 1 357.370 1.343 20 30 FDEDMM CCc1nn(CC#Cc2ccc(F)cc2)c(=O)c(-c2nn[n-]n2)c1CC ZINC000821516714 607326139 /nfs/dbraw/zinc/32/61/39/607326139.db2.gz AQFCYRHGNMTGGG-UHFFFAOYSA-N -1 1 352.373 1.739 20 30 FDEDMM C#CCN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(-c2nnn[n-]2)nc1 ZINC000735375105 598269464 /nfs/dbraw/zinc/26/94/64/598269464.db2.gz UAZUNTXOXSNEPH-UHFFFAOYSA-N -1 1 372.385 1.225 20 30 FDEDMM C#CCN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(-c2nn[n-]n2)nc1 ZINC000735375105 598269465 /nfs/dbraw/zinc/26/94/65/598269465.db2.gz UAZUNTXOXSNEPH-UHFFFAOYSA-N -1 1 372.385 1.225 20 30 FDEDMM C=CCN(CC=C)C(=O)Cn1cc(-c2nn[n-]n2)c(=O)c2ccccc21 ZINC000735418980 598503604 /nfs/dbraw/zinc/50/36/04/598503604.db2.gz NGNZJDDTNWPEKU-UHFFFAOYSA-N -1 1 350.382 1.382 20 30 FDEDMM CC(C)Cc1nc(-c2nn[n-]n2)c(N=NC2CCCS(=O)(=O)C2)o1 ZINC000735851530 598638260 /nfs/dbraw/zinc/63/82/60/598638260.db2.gz YOLLOGPPXDWLFE-UHFFFAOYSA-N -1 1 353.408 1.030 20 30 FDEDMM N#Cc1ccc(Oc2cccc(C(=O)n3ncc(-c4nn[n-]n4)c3N)c2)cc1 ZINC000737720858 598700451 /nfs/dbraw/zinc/70/04/51/598700451.db2.gz AKBDHAVMHLTHHO-UHFFFAOYSA-N -1 1 372.348 1.998 20 30 FDEDMM C[C@@H](NS(=O)(=O)c1ccc(F)c(-c2nn[n-]n2)c1)c1cccc(C#N)c1 ZINC000820445382 599324527 /nfs/dbraw/zinc/32/45/27/599324527.db2.gz PEGQQQJNESASJJ-SNVBAGLBSA-N -1 1 372.385 1.917 20 30 FDEDMM S=C(NCc1ccc2c(c1)OCO2)NN=Cc1ccc(-c2nnn[n-]2)o1 ZINC000823732959 599333850 /nfs/dbraw/zinc/33/38/50/599333850.db2.gz QOOWPEPQIMPRDQ-UHFFFAOYSA-N -1 1 371.382 1.187 20 30 FDEDMM S=C(NCc1ccc2c(c1)OCO2)NN=Cc1ccc(-c2nn[n-]n2)o1 ZINC000823732959 599333853 /nfs/dbraw/zinc/33/38/53/599333853.db2.gz QOOWPEPQIMPRDQ-UHFFFAOYSA-N -1 1 371.382 1.187 20 30 FDEDMM N#Cc1ccc(CN2C(=O)CN(CN3CCC[C@@H](C(=O)[O-])C3)C2=O)cc1 ZINC000738432713 600421802 /nfs/dbraw/zinc/42/18/02/600421802.db2.gz QARITJGGVOPNPT-OAHLLOKOSA-N -1 1 356.382 1.077 20 30 FDEDMM COc1ccc(S(=O)(=O)Nc2cc(C)nn2CCC#N)cc1C(=O)[O-] ZINC000738064007 600544694 /nfs/dbraw/zinc/54/46/94/600544694.db2.gz ONJWGEJYYORSSF-UHFFFAOYSA-N -1 1 364.383 1.613 20 30 FDEDMM N#Cc1cc(F)c(S(=O)(=O)NC2(CC(=O)[O-])CCOCC2)c(F)c1 ZINC000833069758 601985776 /nfs/dbraw/zinc/98/57/76/601985776.db2.gz PNAJZHQQVBCDOR-UHFFFAOYSA-N -1 1 360.338 1.139 20 30 FDEDMM N#CCC(=O)Nc1ccc(C(=O)OCc2ccnc(-c3nnn[n-]3)c2)cc1 ZINC000826380557 607596794 /nfs/dbraw/zinc/59/67/94/607596794.db2.gz FFGOASUKMMITIT-UHFFFAOYSA-N -1 1 363.337 1.471 20 30 FDEDMM N#CCC(=O)Nc1ccc(C(=O)OCc2ccnc(-c3nn[n-]n3)c2)cc1 ZINC000826380557 607596795 /nfs/dbraw/zinc/59/67/95/607596795.db2.gz FFGOASUKMMITIT-UHFFFAOYSA-N -1 1 363.337 1.471 20 30 FDEDMM C[C@H](CC#N)NS(=O)(=O)c1ccc(C(F)(F)F)cc1-c1nn[n-]n1 ZINC000824384361 607601435 /nfs/dbraw/zinc/60/14/35/607601435.db2.gz BDSWDCGMGFEMBZ-SSDOTTSWSA-N -1 1 360.321 1.466 20 30 FDEDMM C#CCOc1ccccc1OS(=O)(=O)c1ccccc1-c1nn[n-]n1 ZINC000823861416 607610892 /nfs/dbraw/zinc/61/08/92/607610892.db2.gz HQKVJFHGBUPZIZ-UHFFFAOYSA-N -1 1 356.363 1.646 20 30 FDEDMM N#Cc1ccc(OS(=O)(=O)c2ccc(F)cc2-c2nnn[n-]2)c(F)c1 ZINC000826385784 607675091 /nfs/dbraw/zinc/67/50/91/607675091.db2.gz AGVWICDWLUOBHL-UHFFFAOYSA-N -1 1 363.305 1.784 20 30 FDEDMM N#Cc1ccc(OS(=O)(=O)c2ccc(F)cc2-c2nn[n-]n2)c(F)c1 ZINC000826385784 607675092 /nfs/dbraw/zinc/67/50/92/607675092.db2.gz AGVWICDWLUOBHL-UHFFFAOYSA-N -1 1 363.305 1.784 20 30 FDEDMM Cc1ccc2c(n1)c(=O)c(-c1nn[n-]n1)cn2CCOc1ccccc1C#N ZINC000826294838 607717626 /nfs/dbraw/zinc/71/76/26/607717626.db2.gz FWLGXEYMJGXDAS-UHFFFAOYSA-N -1 1 373.376 1.836 20 30 FDEDMM N#Cc1cc(CN2CCC[C@H](CNC(=O)[C@H]3CCCN3C(=O)[O-])C2)ccn1 ZINC000833969589 605517760 /nfs/dbraw/zinc/51/77/60/605517760.db2.gz BWQHAFCNLFZCBQ-NVXWUHKLSA-N -1 1 371.441 1.424 20 30 FDEDMM COc1cccc(C(C)=CC(=O)Nc2nc(-c3nn[nH]n3)c(C#N)[n-]2)c1 ZINC000821860225 606286139 /nfs/dbraw/zinc/28/61/39/606286139.db2.gz YRKVJGPQFMIPGX-RMKNXTFCSA-N -1 1 350.342 1.512 20 30 FDEDMM CN(C)C(=O)Sc1cccc(Cn2c(N)nc(-c3nn[n-]n3)c2C#N)c1 ZINC000821578360 606589199 /nfs/dbraw/zinc/58/91/99/606589199.db2.gz ZXLPGZMSCPBXIY-UHFFFAOYSA-N -1 1 369.414 1.339 20 30 FDEDMM CN(Cc1ccc(C#N)cc1)S(=O)(=O)c1ccc(F)cc1-c1nn[n-]n1 ZINC000821609926 606842489 /nfs/dbraw/zinc/84/24/89/606842489.db2.gz RQNOHZBSQAZGEX-UHFFFAOYSA-N -1 1 372.385 1.698 20 30 FDEDMM COCC#CCOC(=O)c1cc(C2CC2)nc(SC)c1-c1nnn[n-]1 ZINC000826146997 608104052 /nfs/dbraw/zinc/10/40/52/608104052.db2.gz KSEHEFZMZVDTGB-UHFFFAOYSA-N -1 1 359.411 1.668 20 30 FDEDMM COCC#CCOC(=O)c1cc(C2CC2)nc(SC)c1-c1nn[n-]n1 ZINC000826146997 608104053 /nfs/dbraw/zinc/10/40/53/608104053.db2.gz KSEHEFZMZVDTGB-UHFFFAOYSA-N -1 1 359.411 1.668 20 30 FDEDMM N#Cc1[n-]c(NC(=O)c2c[nH]c3cccc([N+](=O)[O-])c23)nc1-c1nn[nH]n1 ZINC000826382841 608108611 /nfs/dbraw/zinc/10/86/11/608108611.db2.gz XMZDCQVONLNYKL-UHFFFAOYSA-N -1 1 364.285 1.103 20 30 FDEDMM C[C@@]1(C#N)CCCN(S(=O)(=O)c2ccc(F)cc2-c2nn[n-]n2)C1 ZINC000824776449 608124834 /nfs/dbraw/zinc/12/48/34/608124834.db2.gz AXYPGFYSSUJZHP-AWEZNQCLSA-N -1 1 350.379 1.320 20 30 FDEDMM CC(C)[C@@H](C#N)N1CCN(c2snc(Cl)c2-c2nnn[n-]2)CC1 ZINC000824185175 608582018 /nfs/dbraw/zinc/58/20/18/608582018.db2.gz SLOPMLWIXIDQMR-SECBINFHSA-N -1 1 352.855 1.647 20 30 FDEDMM CC(C)[C@@H](C#N)N1CCN(c2snc(Cl)c2-c2nn[n-]n2)CC1 ZINC000824185175 608582020 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353.338 1.894 20 30 FDEDMM N#Cc1cc([O-])cc(C(=O)N2CCN(Cc3cccc(F)c3)C(=O)C2)c1 ZINC000589184466 551716002 /nfs/dbraw/zinc/71/60/02/551716002.db2.gz QGXCLNMSYBAMIL-UHFFFAOYSA-N -1 1 353.353 1.888 20 30 FDEDMM N#Cc1cc([O-])cc(C(=O)N[C@@H]2CCCN(Cc3ccccn3)C2=O)c1 ZINC000589202129 551716987 /nfs/dbraw/zinc/71/69/87/551716987.db2.gz WAAHZMCEILDNCX-QGZVFWFLSA-N -1 1 350.378 1.580 20 30 FDEDMM COC(=O)[C@@H](Cc1ccncc1)[N-]S(=O)(=O)Cc1cccc(C#N)c1 ZINC000590588377 551795121 /nfs/dbraw/zinc/79/51/21/551795121.db2.gz GHWQPDPZPDCUNF-MRXNPFEDSA-N -1 1 359.407 1.157 20 30 FDEDMM N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)NC[C@H]1CC[N@@H+]1C1CCCC1 ZINC000599464252 553064961 /nfs/dbraw/zinc/06/49/61/553064961.db2.gz KSVXFBMTCZNPFN-CYBMUJFWSA-N -1 1 364.427 1.762 20 30 FDEDMM CCO[C@@H](CS(=O)(=O)[N-]c1ccccc1-n1cnc(C#N)n1)C1CC1 ZINC000600654516 553292177 /nfs/dbraw/zinc/29/21/77/553292177.db2.gz YFIJVCULKNVCFC-HNNXBMFYSA-N -1 1 361.427 1.696 20 30 FDEDMM CSc1[n-]c(=O)c(C(=O)NCCCCN2CCOCC2)cc1C#N ZINC000603903332 553828622 /nfs/dbraw/zinc/82/86/22/553828622.db2.gz SQBIKLQRANUORN-UHFFFAOYSA-N -1 1 350.444 1.223 20 30 FDEDMM N#CCn1c(C(=O)Nc2cc(S(N)(=O)=O)ccc2[O-])cc2ccccc21 ZINC000611479659 554636483 /nfs/dbraw/zinc/63/64/83/554636483.db2.gz GYITUZZSFMEAPI-UHFFFAOYSA-N -1 1 370.390 1.770 20 30 FDEDMM N#Cc1nnc2ccccc2c1NCCCc1[nH]nc(N)c1-c1nn[n-]n1 ZINC000737731442 598934617 /nfs/dbraw/zinc/93/46/17/598934617.db2.gz SCPPURGNXPCTDI-UHFFFAOYSA-N -1 1 361.373 1.032 20 30 FDEDMM CN(CCCc1[nH]nc(N)c1-c1nnn[n-]1)c1ccc(C#N)cc1[N+](=O)[O-] ZINC000821601326 599141781 /nfs/dbraw/zinc/14/17/81/599141781.db2.gz BENXAQXWMCCYEF-UHFFFAOYSA-N -1 1 368.361 1.021 20 30 FDEDMM CN(CCCc1[nH]nc(N)c1-c1nn[n-]n1)c1ccc(C#N)cc1[N+](=O)[O-] ZINC000821601326 599141782 /nfs/dbraw/zinc/14/17/82/599141782.db2.gz BENXAQXWMCCYEF-UHFFFAOYSA-N -1 1 368.361 1.021 20 30 FDEDMM COc1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1-c1nn[nH]n1 ZINC000737081471 599150995 /nfs/dbraw/zinc/15/09/95/599150995.db2.gz DZRQEYBEUPTDAW-SJDLMVEWSA-N -1 1 354.322 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599813972 /nfs/dbraw/zinc/81/39/72/599813972.db2.gz IXZAWGAFJORZKL-UHFFFAOYSA-N -1 1 366.376 1.905 20 30 FDEDMM CC(C)N(CCC(=O)[O-])CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O ZINC000736468262 600608403 /nfs/dbraw/zinc/60/84/03/600608403.db2.gz KTYHHNPJPSADBJ-SFHVURJKSA-N -1 1 358.398 1.468 20 30 FDEDMM C[C@@H](NS(=O)(=O)c1cccc(F)c1-c1nnn[n-]1)c1ccc(C#N)cc1 ZINC000824641786 607586187 /nfs/dbraw/zinc/58/61/87/607586187.db2.gz YZCKBGRWIAKLAQ-SNVBAGLBSA-N -1 1 372.385 1.917 20 30 FDEDMM C[C@@H](NS(=O)(=O)c1cccc(F)c1-c1nn[n-]n1)c1ccc(C#N)cc1 ZINC000824641786 607586189 /nfs/dbraw/zinc/58/61/89/607586189.db2.gz YZCKBGRWIAKLAQ-SNVBAGLBSA-N -1 1 372.385 1.917 20 30 FDEDMM CN(CC(=O)[C@H](C#N)c1nc2ccccc2c(=O)[nH]1)C1(C(=O)[O-])CCCC1 ZINC000830661166 604463715 /nfs/dbraw/zinc/46/37/15/604463715.db2.gz PZATZNVDEVNWNK-ZDUSSCGKSA-N -1 1 368.393 1.841 20 30 FDEDMM C[C@@H]1CN(CCC(=O)[O-])CCN1C(=O)[C@@H]1CCCN1c1ccc(C#N)cc1 ZINC000833625052 605155997 /nfs/dbraw/zinc/15/59/97/605155997.db2.gz 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Cc1oc(-n2cccc2)c(-c2nn[n-]n2)c1C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000822535094 606299439 /nfs/dbraw/zinc/29/94/39/606299439.db2.gz GOHXIWCPOYKFEJ-NEPJUHHUSA-N -1 1 351.370 1.981 20 30 FDEDMM CCNc1ccc(-c2nn[nH]n2)cc1[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000821310478 606598860 /nfs/dbraw/zinc/59/88/60/606598860.db2.gz ZJPIBHJTXWRMJX-UHFFFAOYSA-N -1 1 369.410 1.971 20 30 FDEDMM C[C@H](Oc1ccc(C#N)cc1)C(=O)OCc1ccnc(-c2nnn[n-]2)c1 ZINC000820536492 606653266 /nfs/dbraw/zinc/65/32/66/606653266.db2.gz UXXIJEDKERGJML-NSHDSACASA-N -1 1 350.338 1.644 20 30 FDEDMM C[C@H](Oc1ccc(C#N)cc1)C(=O)OCc1ccnc(-c2nn[n-]n2)c1 ZINC000820536492 606653267 /nfs/dbraw/zinc/65/32/67/606653267.db2.gz UXXIJEDKERGJML-NSHDSACASA-N -1 1 350.338 1.644 20 30 FDEDMM N#Cc1cccc(CNC(=O)COc2cccc(F)c2-c2nnn[n-]2)c1 ZINC000826386517 607864605 /nfs/dbraw/zinc/86/46/05/607864605.db2.gz IEJSQDHQKRZZPI-UHFFFAOYSA-N -1 1 352.329 1.573 20 30 FDEDMM N#Cc1cccc(CNC(=O)COc2cccc(F)c2-c2nn[n-]n2)c1 ZINC000826386517 607864606 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/nfs/dbraw/zinc/73/29/72/941732972.db2.gz GXVJNEOUBNGCCJ-UHFFFAOYSA-N -1 1 372.366 1.488 20 30 FDEDMM N#CC1([N-]S(=O)(=O)c2cc(Br)ccc2F)CCOCC1 ZINC001195506632 971000443 /nfs/dbraw/zinc/00/04/43/971000443.db2.gz SAKXPCBYFCOBRQ-UHFFFAOYSA-N -1 1 363.208 1.939 20 30 FDEDMM O=C(NCCNC(=O)C1N=CC=CC1=O)c1ccc2ccc(O)cc2c1[O-] ZINC001136672601 945451421 /nfs/dbraw/zinc/45/14/21/945451421.db2.gz RUKHBIVHUQOOBI-MNDPQUGUSA-N -1 1 367.361 1.507 20 30 FDEDMM N#Cc1ccc(NC(=O)COC(=O)c2ccc(-c3nnn[n-]3)s2)cc1 ZINC000822829769 946200037 /nfs/dbraw/zinc/20/00/37/946200037.db2.gz IBWAMXULQXRUHR-UHFFFAOYSA-N -1 1 354.351 1.595 20 30 FDEDMM N#Cc1ccc(NC(=O)COC(=O)c2ccc(-c3nn[n-]n3)s2)cc1 ZINC000822829769 946200046 /nfs/dbraw/zinc/20/00/46/946200046.db2.gz IBWAMXULQXRUHR-UHFFFAOYSA-N -1 1 354.351 1.595 20 30 FDEDMM C=CCn1c(Sc2cccc(-c3nnn[n-]3)n2)nnc1-c1cnccn1 ZINC000823937100 946521323 /nfs/dbraw/zinc/52/13/23/946521323.db2.gz HZFCLKGACOZPLT-UHFFFAOYSA-N -1 1 364.398 1.647 20 30 FDEDMM C=CCn1c(Sc2cccc(-c3nn[n-]n3)n2)nnc1-c1cnccn1 ZINC000823937100 946521332 /nfs/dbraw/zinc/52/13/32/946521332.db2.gz HZFCLKGACOZPLT-UHFFFAOYSA-N -1 1 364.398 1.647 20 30 FDEDMM C#Cc1cccc(N(CC(=O)NC)S(=O)(=O)c2cc(OC)ccc2[O-])c1 ZINC000775673216 971251520 /nfs/dbraw/zinc/25/15/20/971251520.db2.gz NZUKPSPKIRFMDO-UHFFFAOYSA-N -1 1 374.418 1.323 20 30 FDEDMM C#CCCCCC(=O)N1C[C@@H](CNc2nccnc2-c2nnn[n-]2)[C@H](C)C1 ZINC001573282768 946697449 /nfs/dbraw/zinc/69/74/49/946697449.db2.gz ARSKYWDHQOEMBU-ZIAGYGMSSA-N -1 1 368.445 1.357 20 30 FDEDMM C#CCCCCC(=O)N1C[C@@H](CNc2nccnc2-c2nn[n-]n2)[C@H](C)C1 ZINC001573282768 946697460 /nfs/dbraw/zinc/69/74/60/946697460.db2.gz ARSKYWDHQOEMBU-ZIAGYGMSSA-N -1 1 368.445 1.357 20 30 FDEDMM C#CCCCCC(=O)N[C@@H]1CCC[C@@H](Nc2ccc(-c3nnn[n-]3)nn2)C1 ZINC001573283152 946710351 /nfs/dbraw/zinc/71/03/51/946710351.db2.gz FKTSCXIINVYSEX-ZIAGYGMSSA-N -1 1 368.445 1.690 20 30 FDEDMM C#CCCCCC(=O)N[C@@H]1CCC[C@@H](Nc2ccc(-c3nn[n-]n3)nn2)C1 ZINC001573283152 946710356 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20 30 FDEDMM C#Cc1ccc(C(=O)N[C@H]2C[C@H](Nc3cncc(-c4nn[n-]n4)n3)C2)cc1 ZINC001573290770 946910700 /nfs/dbraw/zinc/91/07/00/946910700.db2.gz PANSJNJELJEHKG-HDJSIYSDSA-N -1 1 360.381 1.011 20 30 FDEDMM C[C@@H](C#N)C(=O)N(C)C1CC(Nc2nc(-c3nn[n-]n3)c(Cl)s2)C1 ZINC001573561408 946961458 /nfs/dbraw/zinc/96/14/58/946961458.db2.gz KLVGKJWMUWGOFE-KKMMWDRVSA-N -1 1 366.838 1.538 20 30 FDEDMM CC[C@@H](NC(=O)Cn1cnc(C#N)c1-c1nn[n-]n1)c1ccc(Cl)cc1 ZINC000825133149 947091663 /nfs/dbraw/zinc/09/16/63/947091663.db2.gz KADKERHIACBCLV-GFCCVEGCSA-N -1 1 370.804 1.856 20 30 FDEDMM C=CC(C)(C)CC(=O)NCCCN(CC)c1cnc(-c2nnn[n-]2)cn1 ZINC001573305289 947153903 /nfs/dbraw/zinc/15/39/03/947153903.db2.gz CDVLGJZLFRKCRW-UHFFFAOYSA-N -1 1 358.450 1.592 20 30 FDEDMM C=CC(C)(C)CC(=O)NCCCN(CC)c1cnc(-c2nn[n-]n2)cn1 ZINC001573305289 947153913 /nfs/dbraw/zinc/15/39/13/947153913.db2.gz CDVLGJZLFRKCRW-UHFFFAOYSA-N -1 1 358.450 1.592 20 30 FDEDMM C[C@@H](C#N)C(=O)NC[C@@H](Nc1ccc(-c2nnn[n-]2)nn1)c1ccccc1 ZINC001573577075 947160281 /nfs/dbraw/zinc/16/02/81/947160281.db2.gz LSEJONDEJBKTCD-SMDDNHRTSA-N -1 1 363.385 1.086 20 30 FDEDMM C[C@@H](C#N)C(=O)NC[C@@H](Nc1ccc(-c2nn[n-]n2)nn1)c1ccccc1 ZINC001573577075 947160285 /nfs/dbraw/zinc/16/02/85/947160285.db2.gz LSEJONDEJBKTCD-SMDDNHRTSA-N -1 1 363.385 1.086 20 30 FDEDMM C=C[C@@](C)(CC)C(=O)NC[C@@H]1CCN(c2nccnc2-c2nnn[n-]2)C1 ZINC001573306638 947174057 /nfs/dbraw/zinc/17/40/57/947174057.db2.gz LVQVGYAUHSJHNN-SJCJKPOMSA-N -1 1 356.434 1.202 20 30 FDEDMM C=C[C@@](C)(CC)C(=O)NC[C@@H]1CCN(c2nccnc2-c2nn[n-]n2)C1 ZINC001573306638 947174063 /nfs/dbraw/zinc/17/40/63/947174063.db2.gz LVQVGYAUHSJHNN-SJCJKPOMSA-N -1 1 356.434 1.202 20 30 FDEDMM C=C[C@@](C)(CC)C(=O)N(C)C1CC(Nc2nc(C)cc(-c3nnn[n-]3)n2)C1 ZINC001573306805 947174601 /nfs/dbraw/zinc/17/46/01/947174601.db2.gz NDOBIGHGWFKYEH-KJBLDROHSA-N -1 1 370.461 1.969 20 30 FDEDMM C=C[C@@](C)(CC)C(=O)N(C)C1CC(Nc2nc(C)cc(-c3nn[n-]n3)n2)C1 ZINC001573306805 947174606 /nfs/dbraw/zinc/17/46/06/947174606.db2.gz 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