smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cnc2c1c(=O)n(CC(=O)Nc1n[n-]c(C(F)(F)F)n1)c(=O)n2C ZINC000043996994 483647467 /nfs/dbraw/zinc/64/74/67/483647467.db2.gz SXFFUURASYFJLS-UHFFFAOYSA-N -1 1 372.267 -0.141 20 30 FBEDMM Cn1cc(S(=O)(=O)[N-]Cc2ccc(OCC#N)cc2)c(=O)n(C)c1=O ZINC000067950629 484457638 /nfs/dbraw/zinc/45/76/38/484457638.db2.gz YESYCSZDTGIZCA-UHFFFAOYSA-N -1 1 364.383 -0.535 20 30 FBEDMM Cn1cc(S(=O)(=O)[N-]Cc2ccc(C#N)cc2F)c(=O)n(C)c1=O ZINC000171620510 485042744 /nfs/dbraw/zinc/04/27/44/485042744.db2.gz REHNNXBLYMIDQM-UHFFFAOYSA-N -1 1 352.347 -0.427 20 30 FBEDMM Cn1cc(S(=O)(=O)[N-]Cc2cc(C#N)ccc2F)c(=O)n(C)c1=O ZINC000173741572 485135868 /nfs/dbraw/zinc/13/58/68/485135868.db2.gz VTNSYRKUFITQDZ-UHFFFAOYSA-N -1 1 352.347 -0.427 20 30 FBEDMM Cn1cc(S(=O)(=O)[N-][C@]2(C#N)CCc3ccccc3C2)c(=O)n(C)c1=O ZINC000185144155 483494118 /nfs/dbraw/zinc/49/41/18/483494118.db2.gz 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C=CCN1C(=O)C(=O)N(CC(=O)Nc2ncc(-c3nnn[n-]3)s2)C1=O ZINC000819750944 607024883 /nfs/dbraw/zinc/02/48/83/607024883.db2.gz KMCWJEHQDNJRDG-UHFFFAOYSA-N -1 1 362.331 -0.762 20 30 FBEDMM C=CCN1C(=O)C(=O)N(CC(=O)Nc2cc(-c3nn[nH]n3)ccc2[O-])C1=O ZINC000819751145 606294854 /nfs/dbraw/zinc/29/48/54/606294854.db2.gz RWRQIGGGKAJWJB-UHFFFAOYSA-N -1 1 371.313 -0.512 20 30 FBEDMM C=CCNC(=O)CN1CCN(c2nccc(-c3nn[n-]n3)c2[N+](=O)[O-])CC1 ZINC000819751358 607164348 /nfs/dbraw/zinc/16/43/48/607164348.db2.gz UADADZNZFQRMTK-UHFFFAOYSA-N -1 1 373.377 -0.406 20 30 FBEDMM C=CCNC(=O)CN1CCN(c2nccc(-c3nnn[n-]3)c2[N+](=O)[O-])CC1 ZINC000819751358 607164346 /nfs/dbraw/zinc/16/43/46/607164346.db2.gz UADADZNZFQRMTK-UHFFFAOYSA-N -1 1 373.377 -0.406 20 30 FBEDMM C=CCNC(=O)CN1CCN(C(=O)Nc2nn(C)cc2-c2nn[n-]n2)CC1 ZINC000819751657 606154762 /nfs/dbraw/zinc/15/47/62/606154762.db2.gz YUTUBFURXXNVBZ-UHFFFAOYSA-N -1 1 374.409 -0.948 20 30 FBEDMM C=CCNC(=O)CN1CCN(C(=O)Nc2nn(C)cc2-c2nnn[n-]2)CC1 ZINC000819751657 606154761 /nfs/dbraw/zinc/15/47/61/606154761.db2.gz YUTUBFURXXNVBZ-UHFFFAOYSA-N -1 1 374.409 -0.948 20 30 FBEDMM C=CCn1c(=O)c(=Cc2ccc(-c3nn[n-]n3)o2)sc1=C(C#N)C#N ZINC000819759034 599489327 /nfs/dbraw/zinc/48/93/27/599489327.db2.gz LYSSNJHDENBXLC-UHFFFAOYSA-N -1 1 351.351 -0.104 20 30 FBEDMM C=CCn1c(=O)c(=Cc2ccc(-c3nnn[n-]3)o2)sc1=C(C#N)C#N ZINC000819759034 599489324 /nfs/dbraw/zinc/48/93/24/599489324.db2.gz LYSSNJHDENBXLC-UHFFFAOYSA-N -1 1 351.351 -0.104 20 30 FBEDMM CC(C)C(=O)C(C#N)=c1sc(=Cc2ccc(-c3nn[n-]n3)o2)c(=O)n1C ZINC000820004789 599490105 /nfs/dbraw/zinc/49/01/05/599490105.db2.gz CCXHGMZXQOZUMS-UHFFFAOYSA-N -1 1 370.394 -0.052 20 30 FBEDMM CC(C)C(=O)C(C#N)=c1sc(=Cc2ccc(-c3nnn[n-]3)o2)c(=O)n1C ZINC000820004789 599490104 /nfs/dbraw/zinc/49/01/04/599490104.db2.gz CCXHGMZXQOZUMS-UHFFFAOYSA-N -1 1 370.394 -0.052 20 30 FBEDMM CC(C)c1nc(-c2nn[n-]n2)c(N=NCc2c(N)n(C)c(=O)n(C)c2=O)o1 ZINC000820198115 606618313 /nfs/dbraw/zinc/61/83/13/606618313.db2.gz QMXCNBKEJVHKGI-UHFFFAOYSA-N -1 1 374.365 -0.596 20 30 FBEDMM C[C@H]1CN(c2nccnc2-c2nn[n-]n2)CCN1C(=O)CSCC#N ZINC000820778365 606823679 /nfs/dbraw/zinc/82/36/79/606823679.db2.gz VVPBTUSUPBUYNJ-JTQLQIEISA-N -1 1 359.419 -0.049 20 30 FBEDMM C[C@H]1CN(c2nccnc2-c2nnn[n-]2)CCN1C(=O)CSCC#N ZINC000820778365 606823677 /nfs/dbraw/zinc/82/36/77/606823677.db2.gz VVPBTUSUPBUYNJ-JTQLQIEISA-N -1 1 359.419 -0.049 20 30 FBEDMM C[C@@H]1CN(c2nccnc2-c2nn[n-]n2)CCN1C(=O)CSCC#N ZINC000820778367 606823549 /nfs/dbraw/zinc/82/35/49/606823549.db2.gz VVPBTUSUPBUYNJ-SNVBAGLBSA-N -1 1 359.419 -0.049 20 30 FBEDMM C[C@@H]1CN(c2nccnc2-c2nnn[n-]2)CCN1C(=O)CSCC#N ZINC000820778367 606823548 /nfs/dbraw/zinc/82/35/48/606823548.db2.gz VVPBTUSUPBUYNJ-SNVBAGLBSA-N -1 1 359.419 -0.049 20 30 FBEDMM C[C@@H]1CN(c2nccnc2-c2nn[n-]n2)CCN1CC(=O)NCCC#N ZINC000820788515 606782090 /nfs/dbraw/zinc/78/20/90/606782090.db2.gz IYIYZHZPHMZTLO-LLVKDONJSA-N -1 1 356.394 -0.803 20 30 FBEDMM C[C@@H]1CN(c2nccnc2-c2nnn[n-]2)CCN1CC(=O)NCCC#N ZINC000820788515 606782088 /nfs/dbraw/zinc/78/20/88/606782088.db2.gz IYIYZHZPHMZTLO-LLVKDONJSA-N -1 1 356.394 -0.803 20 30 FBEDMM C[C@H]1CN(c2nccnc2-c2nn[n-]n2)CCN1CC(=O)NCCC#N ZINC000820788516 606782677 /nfs/dbraw/zinc/78/26/77/606782677.db2.gz IYIYZHZPHMZTLO-NSHDSACASA-N -1 1 356.394 -0.803 20 30 FBEDMM C[C@H]1CN(c2nccnc2-c2nnn[n-]2)CCN1CC(=O)NCCC#N ZINC000820788516 606782675 /nfs/dbraw/zinc/78/26/75/606782675.db2.gz IYIYZHZPHMZTLO-NSHDSACASA-N -1 1 356.394 -0.803 20 30 FBEDMM NC(=NOCC(=O)NCC(=O)[O-])c1ccc(N2CCC(O)CC2)cc1 ZINC000821345282 597761882 /nfs/dbraw/zinc/76/18/82/597761882.db2.gz UMHIHIAXUOAMSG-UHFFFAOYSA-N -1 1 350.375 -0.515 20 30 FBEDMM CCn1cc(-c2nn[n-]n2)c(=O)n(C[C@@H](O)c2ccc(C#N)cc2)c1=O ZINC000821565184 606852468 /nfs/dbraw/zinc/85/24/68/606852468.db2.gz HTDHWXGAFUGSFB-CYBMUJFWSA-N -1 1 353.342 -0.185 20 30 FBEDMM CCn1cc(-c2nn[n-]n2)c(=O)n(C[C@H](O)c2ccc(C#N)cc2)c1=O ZINC000821565185 606852574 /nfs/dbraw/zinc/85/25/74/606852574.db2.gz HTDHWXGAFUGSFB-ZDUSSCGKSA-N -1 1 353.342 -0.185 20 30 FBEDMM COCCn1c(=O)c(=Cc2ccc(-c3nn[n-]n3)o2)sc1=C(C#N)C#N ZINC000821694178 599489743 /nfs/dbraw/zinc/48/97/43/599489743.db2.gz BBWYNRIYQBAPIJ-UHFFFAOYSA-N -1 1 369.366 -0.644 20 30 FBEDMM COCCn1c(=O)c(=Cc2ccc(-c3nnn[n-]3)o2)sc1=C(C#N)C#N ZINC000821694178 599489740 /nfs/dbraw/zinc/48/97/40/599489740.db2.gz BBWYNRIYQBAPIJ-UHFFFAOYSA-N -1 1 369.366 -0.644 20 30 FBEDMM COc1cccc([C@H](C#N)NC(=O)Cn2cnc(-c3nn[n-]n3)n2)c1OC ZINC000821859644 607214612 /nfs/dbraw/zinc/21/46/12/607214612.db2.gz RPAJGBMMBGPCAF-JTQLQIEISA-N -1 1 369.345 -0.144 20 30 FBEDMM COc1cccc([C@@H](C#N)NC(=O)Cn2cnc(-c3nn[n-]n3)n2)c1OC ZINC000821859663 607214708 /nfs/dbraw/zinc/21/47/08/607214708.db2.gz RPAJGBMMBGPCAF-SNVBAGLBSA-N -1 1 369.345 -0.144 20 30 FBEDMM CS(=O)(=O)N1CCC[C@@H](Cn2c(N)nc(-c3nn[n-]n3)c2C#N)C1 ZINC000821933130 606637936 /nfs/dbraw/zinc/63/79/36/606637936.db2.gz VKFDVEZRTNITIS-MRVPVSSYSA-N -1 1 351.396 -0.811 20 30 FBEDMM CS(=O)(=O)N1CCC[C@H](Cn2c(N)nc(-c3nn[n-]n3)c2C#N)C1 ZINC000821933131 606637757 /nfs/dbraw/zinc/63/77/57/606637757.db2.gz VKFDVEZRTNITIS-QMMMGPOBSA-N -1 1 351.396 -0.811 20 30 FBEDMM Cc1nc(-c2nn[n-]n2)c(N2CCN(C(=O)CN(C)CCC#N)CC2)o1 ZINC000822423714 606332944 /nfs/dbraw/zinc/33/29/44/606332944.db2.gz NLDNKWMYYMCFCZ-UHFFFAOYSA-N -1 1 359.394 -0.343 20 30 FBEDMM Cn1c(NCCOc2ccc(C#N)cc2)c(-c2nn[n-]n2)c(=O)n(C)c1=O ZINC000822600684 599048715 /nfs/dbraw/zinc/04/87/15/599048715.db2.gz PNWAYCXUIHKGCZ-UHFFFAOYSA-N -1 1 368.357 -0.373 20 30 FBEDMM Cn1c(=O)c(-c2nn[n-]n2)c(NCc2cc(C#N)ccc2F)n(C)c1=O ZINC000822601195 599074002 /nfs/dbraw/zinc/07/40/02/599074002.db2.gz VEPSATVQYHGQQE-UHFFFAOYSA-N -1 1 356.321 -0.113 20 30 FBEDMM Cn1cc(-c2nn[n-]n2)c(NC(=O)NCCCc2[nH]nc(N)c2C#N)n1 ZINC000822614358 606170306 /nfs/dbraw/zinc/17/03/06/606170306.db2.gz MINIUZTVUSIRDB-UHFFFAOYSA-N -1 1 356.354 -0.469 20 30 FBEDMM Cn1cc(-c2nnn[n-]2)c(NC(=O)NCCCc2[nH]nc(N)c2C#N)n1 ZINC000822614358 606170305 /nfs/dbraw/zinc/17/03/05/606170305.db2.gz MINIUZTVUSIRDB-UHFFFAOYSA-N -1 1 356.354 -0.469 20 30 FBEDMM Cn1cc(C#N)c(NC(=O)NCCCc2[nH]nc(N)c2-c2nn[n-]n2)n1 ZINC000822664977 606170693 /nfs/dbraw/zinc/17/06/93/606170693.db2.gz DVNVBZYCPBIQAO-UHFFFAOYSA-N -1 1 356.354 -0.469 20 30 FBEDMM Cn1cc(C#N)c(NC(=O)NCCCc2[nH]nc(N)c2-c2nnn[n-]2)n1 ZINC000822664977 606170692 /nfs/dbraw/zinc/17/06/92/606170692.db2.gz DVNVBZYCPBIQAO-UHFFFAOYSA-N -1 1 356.354 -0.469 20 30 FBEDMM N#C[C@@H]1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nn[n-]n2)CCO1 ZINC000822806940 606735611 /nfs/dbraw/zinc/73/56/11/606735611.db2.gz WPHKMADROQXUHL-MRVPVSSYSA-N -1 1 365.331 -0.312 20 30 FBEDMM N#C[C@H]1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nn[n-]n2)CCO1 ZINC000822806941 606735655 /nfs/dbraw/zinc/73/56/55/606735655.db2.gz WPHKMADROQXUHL-QMMMGPOBSA-N -1 1 365.331 -0.312 20 30 FBEDMM N#CCN1CCC(CNS(=O)(=O)c2ccc(-c3nn[n-]n3)nc2)CC1 ZINC000822811447 607230062 /nfs/dbraw/zinc/23/00/62/607230062.db2.gz YZHONBRKTIJEGT-UHFFFAOYSA-N -1 1 362.419 -0.224 20 30 FBEDMM N#CCN1CCC(CNS(=O)(=O)c2ccc(-c3nnn[n-]3)nc2)CC1 ZINC000822811447 607230061 /nfs/dbraw/zinc/23/00/61/607230061.db2.gz YZHONBRKTIJEGT-UHFFFAOYSA-N -1 1 362.419 -0.224 20 30 FBEDMM N#Cc1[n-]c(NC(=O)[C@H]2CC(=O)N(c3cn[nH]c3)C2)nc1-c1nn[nH]n1 ZINC000822814848 606378882 /nfs/dbraw/zinc/37/88/82/606378882.db2.gz KFLFSSXYWORMNA-LURJTMIESA-N -1 1 353.306 -0.824 20 30 FBEDMM N#Cc1[n-]c(NC(=O)[C@@H]2CC(=O)N(c3cn[nH]c3)C2)nc1-c1nn[nH]n1 ZINC000822814863 606378814 /nfs/dbraw/zinc/37/88/14/606378814.db2.gz KFLFSSXYWORMNA-ZCFIWIBFSA-N -1 1 353.306 -0.824 20 30 FBEDMM N#Cc1ccc(N2CCN(C(=O)Cn3cnc(-c4nn[n-]n4)n3)CC2)nc1 ZINC000822830105 607209982 /nfs/dbraw/zinc/20/99/82/607209982.db2.gz UXLGVWBCCOVYAE-UHFFFAOYSA-N -1 1 365.361 -0.926 20 30 FBEDMM N#Cc1c(-c2nn[n-]n2)nc(N)n1CCS(=O)(=O)c1ccc(C#N)cc1 ZINC000822833851 606328404 /nfs/dbraw/zinc/32/84/04/606328404.db2.gz XRSJRBDDJNYJCV-UHFFFAOYSA-N -1 1 369.370 -0.137 20 30 FBEDMM N#Cc1ccnc(N2CCN(C(=O)Cn3cnc(-c4nn[n-]n4)n3)CC2)c1 ZINC000822842389 607206675 /nfs/dbraw/zinc/20/66/75/607206675.db2.gz GJOATVMHYSIWOD-UHFFFAOYSA-N -1 1 365.361 -0.926 20 30 FBEDMM N#Cc1cccnc1N1CCN(C(=O)Cn2cnc(-c3nn[n-]n3)n2)CC1 ZINC000822842619 607206218 /nfs/dbraw/zinc/20/62/18/607206218.db2.gz QRNNCHDKJPTWOP-UHFFFAOYSA-N -1 1 365.361 -0.926 20 30 FBEDMM N#Cc1ccccc1N1CCN(C(=O)Cn2cnc(-c3nn[n-]n3)n2)CC1 ZINC000822842794 607212575 /nfs/dbraw/zinc/21/25/75/607212575.db2.gz ZHQOEOKWJDYKQY-UHFFFAOYSA-N -1 1 364.373 -0.321 20 30 FBEDMM C#CCN1CCN(C(=O)CN2CCC(OCCCNC(=O)[O-])CC2)CC1 ZINC000823455920 604100747 /nfs/dbraw/zinc/10/07/47/604100747.db2.gz HXNFPLLIQWQFRB-UHFFFAOYSA-N -1 1 366.462 -0.098 20 30 FBEDMM S=C(NCCN1CCOCC1)NN=Cc1ccc(-c2nn[n-]n2)o1 ZINC000823733026 599333721 /nfs/dbraw/zinc/33/37/21/599333721.db2.gz RXKRJEDTYUJBMQ-UHFFFAOYSA-N -1 1 350.408 -0.410 20 30 FBEDMM S=C(NCCN1CCOCC1)NN=Cc1ccc(-c2nnn[n-]2)o1 ZINC000823733026 599333718 /nfs/dbraw/zinc/33/37/18/599333718.db2.gz RXKRJEDTYUJBMQ-UHFFFAOYSA-N -1 1 350.408 -0.410 20 30 FBEDMM S=C(NCCCN1CCOCC1)NN=Cc1ccc(-c2nnn[n-]2)o1 ZINC000823733050 599333374 /nfs/dbraw/zinc/33/33/74/599333374.db2.gz SMOCBVYKODLMGZ-UHFFFAOYSA-N -1 1 364.435 -0.020 20 30 FBEDMM C#CCN1CCN(S(=O)(=O)c2cccc(F)c2-c2nn[n-]n2)CC1 ZINC000823849871 608443181 /nfs/dbraw/zinc/44/31/81/608443181.db2.gz BJQHVICASHLIEX-UHFFFAOYSA-N -1 1 350.379 -0.055 20 30 FBEDMM C#CCN1CCN(S(=O)(=O)c2cccc(F)c2-c2nnn[n-]2)CC1 ZINC000823849871 608443179 /nfs/dbraw/zinc/44/31/79/608443179.db2.gz BJQHVICASHLIEX-UHFFFAOYSA-N -1 1 350.379 -0.055 20 30 FBEDMM C#CCN1CCN(S(=O)(=O)c2ccc(F)c(-c3nn[n-]n3)c2)CC1 ZINC000823850054 608443162 /nfs/dbraw/zinc/44/31/62/608443162.db2.gz JKJFBOTXQSMDQQ-UHFFFAOYSA-N -1 1 350.379 -0.055 20 30 FBEDMM C#CCOCCC(=O)N1CCN(c2nccnc2-c2nn[n-]n2)C[C@H]1C ZINC000823850554 607905787 /nfs/dbraw/zinc/90/57/87/607905787.db2.gz RJTMAPZNPHDLJL-GFCCVEGCSA-N -1 1 356.390 -0.266 20 30 FBEDMM C#CCOCCC(=O)N1CCN(c2nccnc2-c2nnn[n-]2)C[C@H]1C ZINC000823850554 607905786 /nfs/dbraw/zinc/90/57/86/607905786.db2.gz RJTMAPZNPHDLJL-GFCCVEGCSA-N -1 1 356.390 -0.266 20 30 FBEDMM C#CCOCCC(=O)N1CCN(c2nccnc2-c2nn[n-]n2)C[C@@H]1C ZINC000823850563 607905985 /nfs/dbraw/zinc/90/59/85/607905985.db2.gz RJTMAPZNPHDLJL-LBPRGKRZSA-N -1 1 356.390 -0.266 20 30 FBEDMM C#CCOCCC(=O)N1CCN(c2nccnc2-c2nnn[n-]2)C[C@@H]1C ZINC000823850563 607905984 /nfs/dbraw/zinc/90/59/84/607905984.db2.gz RJTMAPZNPHDLJL-LBPRGKRZSA-N -1 1 356.390 -0.266 20 30 FBEDMM C#CCN1CCN(S(=O)(=O)c2ccc(F)cc2-c2nn[n-]n2)CC1 ZINC000823850874 608442791 /nfs/dbraw/zinc/44/27/91/608442791.db2.gz WAKRZELIHYKDKV-UHFFFAOYSA-N -1 1 350.379 -0.055 20 30 FBEDMM C#CCOCCNC(=O)C(=O)Nc1nn(C(C)(C)C)cc1-c1nn[n-]n1 ZINC000823855837 608145009 /nfs/dbraw/zinc/14/50/09/608145009.db2.gz BJEJRWAKFBPWGF-UHFFFAOYSA-N -1 1 360.378 -0.477 20 30 FBEDMM C#CCOCCNC(=O)C(=O)Nc1nn(C(C)(C)C)cc1-c1nnn[n-]1 ZINC000823855837 608145008 /nfs/dbraw/zinc/14/50/08/608145008.db2.gz BJEJRWAKFBPWGF-UHFFFAOYSA-N -1 1 360.378 -0.477 20 30 FBEDMM C#CCOCCNC(=O)N1CCN(c2nccnc2-c2nn[n-]n2)C[C@H]1C ZINC000823856048 608130822 /nfs/dbraw/zinc/13/08/22/608130822.db2.gz GSUMOLLOJMTGQU-GFCCVEGCSA-N -1 1 371.405 -0.473 20 30 FBEDMM C#CCOCCNC(=O)N1CCN(c2nccnc2-c2nnn[n-]2)C[C@H]1C ZINC000823856048 608130821 /nfs/dbraw/zinc/13/08/21/608130821.db2.gz GSUMOLLOJMTGQU-GFCCVEGCSA-N -1 1 371.405 -0.473 20 30 FBEDMM C#CCOCCNC(=O)N1CCN(c2nccnc2-c2nn[n-]n2)C[C@@H]1C ZINC000823856054 608130953 /nfs/dbraw/zinc/13/09/53/608130953.db2.gz GSUMOLLOJMTGQU-LBPRGKRZSA-N -1 1 371.405 -0.473 20 30 FBEDMM C#CCOCCNC(=O)N1CCN(c2nccnc2-c2nnn[n-]2)C[C@@H]1C ZINC000823856054 608130952 /nfs/dbraw/zinc/13/09/52/608130952.db2.gz GSUMOLLOJMTGQU-LBPRGKRZSA-N -1 1 371.405 -0.473 20 30 FBEDMM C#CCOCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nn[n-]n1 ZINC000823856709 608126241 /nfs/dbraw/zinc/12/62/41/608126241.db2.gz WPJKRPXTGHVHIP-UHFFFAOYSA-N -1 1 352.332 -0.297 20 30 FBEDMM C#CCn1c(=O)c(=Cc2ccc(-c3nn[n-]n3)s2)sc1=C(C#N)C#N ZINC000823861419 607964460 /nfs/dbraw/zinc/96/44/60/607964460.db2.gz HRNSJABMNFONHK-UHFFFAOYSA-N -1 1 365.403 -0.189 20 30 FBEDMM C=CCN(C(=O)Cc1noc(C)c1-c1nn[n-]n1)[C@H]1CCS(=O)(=O)C1 ZINC000823903700 661097860 /nfs/dbraw/zinc/09/78/60/661097860.db2.gz HVLJGMTZUGXARF-JTQLQIEISA-N -1 1 366.403 -0.093 20 30 FBEDMM C=CCN(C(=O)Cc1noc(C)c1-c1nnn[n-]1)[C@H]1CCS(=O)(=O)C1 ZINC000823903700 661097858 /nfs/dbraw/zinc/09/78/58/661097858.db2.gz HVLJGMTZUGXARF-JTQLQIEISA-N -1 1 366.403 -0.093 20 30 FBEDMM C=CCN(C(=O)Cc1noc(C)c1-c1nn[n-]n1)[C@@H]1CCS(=O)(=O)C1 ZINC000823903701 661097974 /nfs/dbraw/zinc/09/79/74/661097974.db2.gz HVLJGMTZUGXARF-SNVBAGLBSA-N -1 1 366.403 -0.093 20 30 FBEDMM C=CCN(C(=O)Cc1noc(C)c1-c1nnn[n-]1)[C@@H]1CCS(=O)(=O)C1 ZINC000823903701 661097970 /nfs/dbraw/zinc/09/79/70/661097970.db2.gz HVLJGMTZUGXARF-SNVBAGLBSA-N -1 1 366.403 -0.093 20 30 FBEDMM C=CCN(C(=O)Nc1nn(C)cc1-c1nn[n-]n1)[C@@H]1CCS(=O)(=O)C1 ZINC000823904001 661097823 /nfs/dbraw/zinc/09/78/23/661097823.db2.gz QSQADPGSKFKAQE-SECBINFHSA-N -1 1 366.407 -0.193 20 30 FBEDMM C=CCN(C(=O)Nc1nn(C)cc1-c1nnn[n-]1)[C@@H]1CCS(=O)(=O)C1 ZINC000823904001 661097820 /nfs/dbraw/zinc/09/78/20/661097820.db2.gz QSQADPGSKFKAQE-SECBINFHSA-N -1 1 366.407 -0.193 20 30 FBEDMM C=CCN(C(=O)Nc1nn(C)cc1-c1nn[n-]n1)[C@H]1CCS(=O)(=O)C1 ZINC000823904002 661097869 /nfs/dbraw/zinc/09/78/69/661097869.db2.gz QSQADPGSKFKAQE-VIFPVBQESA-N -1 1 366.407 -0.193 20 30 FBEDMM C=CCN(C(=O)Nc1nn(C)cc1-c1nnn[n-]1)[C@H]1CCS(=O)(=O)C1 ZINC000823904002 661097868 /nfs/dbraw/zinc/09/78/68/661097868.db2.gz QSQADPGSKFKAQE-VIFPVBQESA-N -1 1 366.407 -0.193 20 30 FBEDMM C=CCNC(=O)CNS(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nn[n-]n1 ZINC000823919716 609182726 /nfs/dbraw/zinc/18/27/26/609182726.db2.gz OGQDMWZJOLMPHA-UHFFFAOYSA-N -1 1 367.347 -0.645 20 30 FBEDMM C=CCNC(=O)CNC(=O)CCc1c(C)[nH]c(=O)c(-c2nn[n-]n2)c1C ZINC000823919796 609265227 /nfs/dbraw/zinc/26/52/27/609265227.db2.gz RFAMOJSJZAEDOD-UHFFFAOYSA-N -1 1 359.390 -0.065 20 30 FBEDMM C=CCN1C(=O)C(=O)N(CC(=O)OCc2ccnc(-c3nn[n-]n3)c2)C1=O ZINC000823920014 607604402 /nfs/dbraw/zinc/60/44/02/607604402.db2.gz WOMIFRQRDPOYES-UHFFFAOYSA-N -1 1 371.313 -0.718 20 30 FBEDMM C=CCN1C(=O)C(=O)N(CC(=O)OCc2ccnc(-c3nnn[n-]3)c2)C1=O ZINC000823920014 607604401 /nfs/dbraw/zinc/60/44/01/607604401.db2.gz WOMIFRQRDPOYES-UHFFFAOYSA-N -1 1 371.313 -0.718 20 30 FBEDMM C=CCNC(=O)NC(=O)Cn1cc(-c2nn[n-]n2)c(=O)c2nc(C)ccc21 ZINC000823925974 607715576 /nfs/dbraw/zinc/71/55/76/607715576.db2.gz TUFBKOQAILBGIT-UHFFFAOYSA-N -1 1 368.357 -0.103 20 30 FBEDMM C=CCS(=O)(=O)CCNS(=O)(=O)c1ccc(-c2nn[n-]n2)nc1 ZINC000823932359 661098111 /nfs/dbraw/zinc/09/81/11/661098111.db2.gz VNVNDKGEWLIOTQ-UHFFFAOYSA-N -1 1 358.405 -0.859 20 30 FBEDMM C=CCS(=O)(=O)CCNS(=O)(=O)c1ccc(-c2nnn[n-]2)nc1 ZINC000823932359 661098108 /nfs/dbraw/zinc/09/81/08/661098108.db2.gz VNVNDKGEWLIOTQ-UHFFFAOYSA-N -1 1 358.405 -0.859 20 30 FBEDMM C=CCn1c(=O)n(CC=C)c(=O)n(Cc2ccnc(-c3nn[n-]n3)c2)c1=O ZINC000823937160 607541798 /nfs/dbraw/zinc/54/17/98/607541798.db2.gz KRDKSTDFJFQROQ-UHFFFAOYSA-N -1 1 368.357 -0.833 20 30 FBEDMM C=CCn1c(=O)n(CC=C)c(=O)n(Cc2ccnc(-c3nnn[n-]3)c2)c1=O ZINC000823937160 607541796 /nfs/dbraw/zinc/54/17/96/607541796.db2.gz KRDKSTDFJFQROQ-UHFFFAOYSA-N -1 1 368.357 -0.833 20 30 FBEDMM CC(C)(C)n1cc(-c2nn[n-]n2)c(NC(=O)C(=O)N2CCO[C@H](C#N)C2)n1 ZINC000824141678 608350805 /nfs/dbraw/zinc/35/08/05/608350805.db2.gz MCJLEURJHKFODL-SECBINFHSA-N -1 1 373.377 -0.492 20 30 FBEDMM CC(C)(C)n1cc(-c2nnn[n-]2)c(NC(=O)C(=O)N2CCO[C@H](C#N)C2)n1 ZINC000824141678 608350803 /nfs/dbraw/zinc/35/08/03/608350803.db2.gz MCJLEURJHKFODL-SECBINFHSA-N -1 1 373.377 -0.492 20 30 FBEDMM CC(C)(C)n1cc(-c2nn[n-]n2)c(NC(=O)C(=O)N2CCO[C@@H](C#N)C2)n1 ZINC000824141684 608352900 /nfs/dbraw/zinc/35/29/00/608352900.db2.gz MCJLEURJHKFODL-VIFPVBQESA-N -1 1 373.377 -0.492 20 30 FBEDMM CC(C)(C)n1cc(-c2nnn[n-]2)c(NC(=O)C(=O)N2CCO[C@@H](C#N)C2)n1 ZINC000824141684 608352898 /nfs/dbraw/zinc/35/28/98/608352898.db2.gz MCJLEURJHKFODL-VIFPVBQESA-N -1 1 373.377 -0.492 20 30 FBEDMM C[C@@H](NC(=O)Cn1c(N)nc(-c2nn[n-]n2)c1C#N)C(=O)N1CCCCC1 ZINC000824478905 609173496 /nfs/dbraw/zinc/17/34/96/609173496.db2.gz JSLFNTRQDKWHMF-SECBINFHSA-N -1 1 372.393 -0.966 20 30 FBEDMM C[C@H](NC(=O)Cn1c(N)nc(-c2nn[n-]n2)c1C#N)C(=O)N1CCCCC1 ZINC000824478908 609173618 /nfs/dbraw/zinc/17/36/18/609173618.db2.gz JSLFNTRQDKWHMF-VIFPVBQESA-N -1 1 372.393 -0.966 20 30 FBEDMM C=CCn1c(=O)n(CC=C)c(=O)n(CN2CC[C@](C)(C(=O)[O-])C2)c1=O ZINC000825705533 601889886 /nfs/dbraw/zinc/88/98/86/601889886.db2.gz LFTXGNIKXLLVBM-INIZCTEOSA-N -1 1 350.375 -0.702 20 30 FBEDMM C=CCn1c(=O)n(CC=C)c(=O)n(CN2CC[C@@](C)(C(=O)[O-])C2)c1=O ZINC000825705534 601889527 /nfs/dbraw/zinc/88/95/27/601889527.db2.gz LFTXGNIKXLLVBM-MRXNPFEDSA-N -1 1 350.375 -0.702 20 30 FBEDMM C=CCn1c(=O)n(CC=C)c(=O)n(CN2C[C@H](C(=O)[O-])[C@H](C)C2)c1=O ZINC000825705739 601815498 /nfs/dbraw/zinc/81/54/98/601815498.db2.gz RRLKPYZYSXGNKT-NEPJUHHUSA-N -1 1 350.375 -0.846 20 30 FBEDMM C=CCn1c(=O)n(CC=C)c(=O)n(CN2C[C@H](C)[C@H](C(=O)[O-])C2)c1=O ZINC000825705741 601815350 /nfs/dbraw/zinc/81/53/50/601815350.db2.gz RRLKPYZYSXGNKT-NWDGAFQWSA-N -1 1 350.375 -0.846 20 30 FBEDMM C=CCn1c(=O)n(CC=C)c(=O)n(CN2C[C@H](C)[C@@H](C(=O)[O-])C2)c1=O ZINC000825705744 601815240 /nfs/dbraw/zinc/81/52/40/601815240.db2.gz RRLKPYZYSXGNKT-RYUDHWBXSA-N -1 1 350.375 -0.846 20 30 FBEDMM C=CCn1c(=O)n(CC=C)c(=O)n(CN2C[C@@H](C)[C@H](C(=O)[O-])C2)c1=O ZINC000825705746 601815372 /nfs/dbraw/zinc/81/53/72/601815372.db2.gz RRLKPYZYSXGNKT-VXGBXAGGSA-N -1 1 350.375 -0.846 20 30 FBEDMM C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCC[C@@H]2CC(=O)[O-])c1=O ZINC000825705940 604978361 /nfs/dbraw/zinc/97/83/61/604978361.db2.gz VVICRIMAZQKJMQ-GFCCVEGCSA-N -1 1 350.375 -0.560 20 30 FBEDMM C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCC[C@H]2CC(=O)[O-])c1=O ZINC000825705942 604977859 /nfs/dbraw/zinc/97/78/59/604977859.db2.gz VVICRIMAZQKJMQ-LBPRGKRZSA-N -1 1 350.375 -0.560 20 30 FBEDMM C#CCNC(=O)CN1CCN(C(=O)c2ccc3n[n-]c(=S)n3c2)CC1 ZINC000825727369 661105957 /nfs/dbraw/zinc/10/59/57/661105957.db2.gz OAGXRRHVFYCDKJ-UHFFFAOYSA-N -1 1 358.427 -0.475 20 30 FBEDMM CCn1cc(-c2nn[n-]n2)c(=O)n(CC(=O)c2cccc(C#N)c2)c1=O ZINC000825796739 607656374 /nfs/dbraw/zinc/65/63/74/607656374.db2.gz LLDGZCIJLRIKAP-UHFFFAOYSA-N -1 1 351.326 -0.035 20 30 FBEDMM CN(CCCc1[nH]nc(N)c1-c1nn[n-]n1)C(=O)Nc1nn(C)cc1C#N ZINC000825930756 609158243 /nfs/dbraw/zinc/15/82/43/609158243.db2.gz YBDZJXNAPIEOBT-UHFFFAOYSA-N -1 1 370.381 -0.126 20 30 FBEDMM CN(CCCc1[nH]nc(N)c1-c1nnn[n-]1)C(=O)Nc1nn(C)cc1C#N ZINC000825930756 609158242 /nfs/dbraw/zinc/15/82/42/609158242.db2.gz YBDZJXNAPIEOBT-UHFFFAOYSA-N -1 1 370.381 -0.126 20 30 FBEDMM CN(CCCc1[nH]nc(N)c1C#N)C(=O)Nc1nn(C)cc1-c1nn[n-]n1 ZINC000825938413 609157895 /nfs/dbraw/zinc/15/78/95/609157895.db2.gz SGJDCVPMUQTJSM-UHFFFAOYSA-N -1 1 370.381 -0.126 20 30 FBEDMM CN(CCCc1[nH]nc(N)c1C#N)C(=O)Nc1nn(C)cc1-c1nnn[n-]1 ZINC000825938413 609157893 /nfs/dbraw/zinc/15/78/93/609157893.db2.gz SGJDCVPMUQTJSM-UHFFFAOYSA-N -1 1 370.381 -0.126 20 30 FBEDMM CNC(=O)c1cccc(OCC(=O)Nc2nc(-c3nn[nH]n3)c(C#N)[n-]2)c1 ZINC000826073347 608011788 /nfs/dbraw/zinc/01/17/88/608011788.db2.gz OXQYEPGILJBHNU-UHFFFAOYSA-N -1 1 367.329 -0.161 20 30 FBEDMM CNS(=O)(=O)c1cc(C(=O)Nc2nc(-c3nn[nH]n3)c(C#N)[n-]2)co1 ZINC000826090265 607928287 /nfs/dbraw/zinc/92/82/87/607928287.db2.gz FFUNMOSQEFSNPX-UHFFFAOYSA-N -1 1 363.319 -0.785 20 30 FBEDMM COC(=O)CN(CC#N)S(=O)(=O)c1ccc(F)cc1-c1nn[n-]n1 ZINC000826137997 607619651 /nfs/dbraw/zinc/61/96/51/607619651.db2.gz BPFBBZDAROWJQL-UHFFFAOYSA-N -1 1 354.323 -0.307 20 30 FBEDMM COC(=O)CN(CC#N)S(=O)(=O)c1cccc(F)c1-c1nn[n-]n1 ZINC000826138220 607619624 /nfs/dbraw/zinc/61/96/24/607619624.db2.gz KUTMWIVDUOUJJQ-UHFFFAOYSA-N -1 1 354.323 -0.307 20 30 FBEDMM COC(=O)CN(CC#N)S(=O)(=O)c1cccc(F)c1-c1nnn[n-]1 ZINC000826138220 607619622 /nfs/dbraw/zinc/61/96/22/607619622.db2.gz KUTMWIVDUOUJJQ-UHFFFAOYSA-N -1 1 354.323 -0.307 20 30 FBEDMM COc1cc(C#N)ccc1OCCn1c(=O)c(-c2nn[n-]n2)cn(C)c1=O ZINC000826176968 608095619 /nfs/dbraw/zinc/09/56/19/608095619.db2.gz MAPZKAAMTMTPJR-UHFFFAOYSA-N -1 1 369.341 -0.314 20 30 FBEDMM 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/nfs/dbraw/zinc/93/55/84/607935584.db2.gz LUJPWRSAGMALIM-UHFFFAOYSA-N -1 1 350.342 -0.170 20 30 FBEDMM Cn1cc(-c2nn[n-]n2)c(=O)n(CC(=O)N(CC#N)c2ccccc2)c1=O ZINC000826356218 608095838 /nfs/dbraw/zinc/09/58/38/608095838.db2.gz HBJCNSNQPDEEFD-UHFFFAOYSA-N -1 1 366.341 -0.716 20 30 FBEDMM N#C[C@@H]1COCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nn[n-]n1 ZINC000826381084 607649745 /nfs/dbraw/zinc/64/97/45/607649745.db2.gz WZWGXVBDOAXBJB-MRVPVSSYSA-N -1 1 365.331 -0.312 20 30 FBEDMM N#C[C@H]1COCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nn[n-]n1 ZINC000826381085 607649686 /nfs/dbraw/zinc/64/96/86/607649686.db2.gz WZWGXVBDOAXBJB-QMMMGPOBSA-N -1 1 365.331 -0.312 20 30 FBEDMM N#CCN1CCN(S(=O)(=O)c2cccc(F)c2-c2nn[n-]n2)CC1 ZINC000826381974 607603706 /nfs/dbraw/zinc/60/37/06/607603706.db2.gz IGFVEIBNSJQPNF-UHFFFAOYSA-N -1 1 351.367 -0.164 20 30 FBEDMM N#CCN1CCN(S(=O)(=O)c2cccc(F)c2-c2nnn[n-]2)CC1 ZINC000826381974 607603705 /nfs/dbraw/zinc/60/37/05/607603705.db2.gz IGFVEIBNSJQPNF-UHFFFAOYSA-N -1 1 351.367 -0.164 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