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urdof7 commited on
Commit
09c3ca5
·
verified ·
1 Parent(s): ba395c6

Added 304 molecules from epoch 17436 for O15379

Browse files
Files changed (1) hide show
  1. O15379_molecules.csv +304 -0
O15379_molecules.csv CHANGED
@@ -29906,3 +29906,307 @@ rxn:3:64276:7049:92547,O=C1CC(Cn2cc(-c3cccnc3N3CCCCCC3)nn2)CN1[C@H]1CC[C@@H](C(=
29906
  rxn:3:65003:12214:69627,CCN1C[C@@H](F)[C@H](c2cn(CC3CC(=O)N(c4ncncc4C(=O)NC[C@@H]4CCCO4)C3)nn2)C1,YMCNLMPCAKRQFL-KHBMUKGWSA-N
29907
  rxn:3:888:49937:133641,CC(C)(C)N1CCN(Cc2cn(CC3C(c4cn[nH]c4C(=O)NC4CCSC4)C3(F)F)nn2)CC1,SHHYEUSNVRFEBY-UHFFFAOYSA-N
29908
  rxn:3:979:62782:96161,CCc1csc(SCc2cn(CC3CC(=O)N(C(C(=O)NC4COCC(F)(F)C4)C4CCCC4)C3)nn2)n1,UTCMJAHGZWFDSX-UHFFFAOYSA-N
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
29906
  rxn:3:65003:12214:69627,CCN1C[C@@H](F)[C@H](c2cn(CC3CC(=O)N(c4ncncc4C(=O)NC[C@@H]4CCCO4)C3)nn2)C1,YMCNLMPCAKRQFL-KHBMUKGWSA-N
29907
  rxn:3:888:49937:133641,CC(C)(C)N1CCN(Cc2cn(CC3C(c4cn[nH]c4C(=O)NC4CCSC4)C3(F)F)nn2)CC1,SHHYEUSNVRFEBY-UHFFFAOYSA-N
29908
  rxn:3:979:62782:96161,CCc1csc(SCc2cn(CC3CC(=O)N(C(C(=O)NC4COCC(F)(F)C4)C4CCCC4)C3)nn2)n1,UTCMJAHGZWFDSX-UHFFFAOYSA-N
29909
+ rxn:3:1086:65592:118146,C[Si]1(C)CCC(NC(=O)Cc2nnc(N3CC(Cn4cc(CN5CCC(F)(F)CC5)nn4)CC3=O)[nH]2)(c2ccccc2)CC1,GIHFIDZKDVFXQX-UHFFFAOYSA-N
29910
+ rxn:3:11407:52722:102946,COS(=O)(=O)c1ccc(NC(=O)c2ccc(C3CC3CCn3cc(C4CCN(C5CCCC5)CC4)nn3)cc2F)cc1,YKRUWCLIVJYOFV-UHFFFAOYSA-N
29911
+ rxn:3:11407:60038:151783,O=C(Nc1ccc(OS(=O)(=O)F)c2ccccc12)C1CCCC(n2cc(C3CCN(C4CCCC4)CC3)nn2)C1,FRLPIKKKGRBIRZ-UHFFFAOYSA-N
29912
+ rxn:3:11788:63963:89401,COC[C@@H](NC(=O)C1(N2CC(Cn3cc(-c4cnc(C5(F)CCC5)s4)nn3)CC2=O)CCCC1)c1ccccc1C,RRWNDARAMIQTQV-MQNHUJCZSA-N
29913
+ rxn:3:12137:62824:104682,COCC1(NC(=O)[C@@H](C2=CCC=CC2)N2CC(Cn3cc(C(F)(F)c4ccncc4)nn3)CC2=O)COC1,OWJAMYFVCIHONR-WBPHRXDCSA-N
29914
+ rxn:3:12137:62824:118629,C[Si](C)(C)C1(CNC(=O)[C@@H](C2=CCC=CC2)N2CC(Cn3cc(C(F)(F)c4ccncc4)nn3)CC2=O)CC1,BFYAVJIEBBXRCP-GBAXHLBXSA-N
29915
+ rxn:3:12138:62824:127434,COC1(CNC(=O)[C@@H](C2=CCC=CC2)N2CC(Cn3cc(C(F)(F)c4cccnc4)nn3)CC2=O)COC1,GAYYOTYBQGFITR-WBPHRXDCSA-N
29916
+ rxn:3:12156:62466:158384,O=C(Nc1ccc2cc(OS(=O)(=O)F)ccc2c1)C1CCC(n2cc(C3CC(N4CCCC4)C3)nn2)C2CCC12,WIFXEIHBEZYLJH-UHFFFAOYSA-N
29917
+ rxn:3:12158:62466:158384,O=C(Nc1ccc2cc(OS(=O)(=O)F)ccc2c1)C1CCC(n2cc(C3CC(N4CCCCC4)C3)nn2)C2CCC12,IQQBAGCWMFYKCB-UHFFFAOYSA-N
29918
+ rxn:3:20088:62784:80155,N#Cc1cnc2nc(SCc3cn(CC4CC(=O)N(C(C(=O)NC5CCC6C(CC5)C6(F)F)C5CCCCC5)C4)nn3)nn2c1,YBBFVINIYITHER-UHFFFAOYSA-N
29919
+ rxn:3:20566:43435:112976,C[Si](C)(C)ONC(=O)C1(c2ccc(C#CCn3cc(CN4CCC(C(F)(F)F)CC4)nn3)cc2)CC1,ILNNIPRSMJPSSR-UHFFFAOYSA-N
29920
+ rxn:3:23188:65592:114878,Cc1ccccc1ONC(=O)Cc1nnc(N2CC(Cn3cc(CC4(C#N)CC(F)(F)C4)nn3)CC2=O)[nH]1,RHPUBUATGUZVHE-UHFFFAOYSA-N
29921
+ rxn:3:23188:65592:132610,CCC(C)(NC(=O)Cc1nnc(N2CC(Cn3cc(CC4(C#N)CC(F)(F)C4)nn3)CC2=O)[nH]1)c1ccccc1,PQGNFWVZNZBUAE-UHFFFAOYSA-N
29922
+ rxn:3:23188:65592:133186,CSc1cccc(CNC(=O)Cc2nnc(N3CC(Cn4cc(CC5(C#N)CC(F)(F)C5)nn4)CC3=O)[nH]2)c1,KGDNKIGAXFIJKL-UHFFFAOYSA-N
29923
+ rxn:3:23188:65592:90125,CSc1ccc(CNC(=O)Cc2nnc(N3CC(Cn4cc(CC5(C#N)CC(F)(F)C5)nn4)CC3=O)[nH]2)cc1,SURCOKLBSUIKPH-UHFFFAOYSA-N
29924
+ rxn:3:23873:62824:105340,CN1CCC[C@H]1c1cncc(-c2cn(CC3CC(=O)N([C@@H](C(=O)NCCS(=O)(=O)F)C4=CCC=CC4)C3)nn2)c1,BHMHVYNEJTVKHO-RLOVBGABSA-N
29925
+ rxn:3:2787:65592:118146,C[Si]1(C)CCC(NC(=O)Cc2nnc(N3CC(Cn4cc(CC5CCC(F)(F)CC5)nn4)CC3=O)[nH]2)(c2ccccc2)CC1,NMMBTWQVHIVXCK-UHFFFAOYSA-N
29926
+ rxn:3:31724:62829:116323,CN1CCN(c2ccc(-c3cn(CC4CC(=O)N([C@H](C(=O)Nc5ccc(S(=O)(=O)[O-])cc5)C5CCCCC5)C4)nn3)cc2)CC1,HBDFWGXEDYOCPL-HPTWYVLESA-M
29927
+ rxn:3:32083:62824:109752,C=C1CC(c2cn(CC3CC(=O)N([C@@H](C(=O)NCC(OC)C4CC(F)(F)C4)C4=CCC=CC4)C3)nn2)C1,WIPJDEJJOAJOJS-JGTPTAJGSA-N
29928
+ rxn:3:3716:63963:73149,C[Si](C)(C)CNC(=O)C1(N2CC(Cn3cc(-c4ccnn4C4CC4(F)F)nn3)CC2=O)CCCC1,YCCFFJLPTCTIAE-UHFFFAOYSA-N
29929
+ rxn:3:3716:63963:89401,COC[C@@H](NC(=O)C1(N2CC(Cn3cc(-c4ccnn4C4CC4(F)F)nn3)CC2=O)CCCC1)c1ccccc1C,HKHRDLHXMPJZFB-JKJRPBHFSA-N
29930
+ rxn:3:3716:63966:121904,COC(CNC(=O)C1(N2CC(Cn3cc(-c4ccnn4C4CC4(F)F)nn3)CC2=O)CCCCC1)c1ccsc1C,BMLUDSWTWHIHLD-UHFFFAOYSA-N
29931
+ rxn:3:3731:63963:141741,COC(CNC(=O)C1(N2CC(Cn3cc(-c4ccn(C5CC5(F)F)n4)nn3)CC2=O)CCCC1)c1sccc1C,ZSVIIYPGNMVXBY-UHFFFAOYSA-N
29932
+ rxn:3:3731:63963:73149,C[Si](C)(C)CNC(=O)C1(N2CC(Cn3cc(-c4ccn(C5CC5(F)F)n4)nn3)CC2=O)CCCC1,ZLHCRBSLZSCSJV-UHFFFAOYSA-N
29933
+ rxn:3:3748:49937:133130,CC1(C#N)CCCN(CCc2cn(CC3C(c4cn[nH]c4C(=O)NC4(c5ccccc5)CC4)C3(F)F)nn2)C1,IDAARKDJULRXRN-UHFFFAOYSA-N
29934
+ rxn:3:39072:49937:133130,CC1=C(C=Cc2cn(CC3C(c4cn[nH]c4C(=O)NC4(c5ccccc5)CC4)C3(F)F)nn2)C(C)(C)CCC1,YFFWVNDEWOXSJZ-UHFFFAOYSA-N
29935
+ rxn:3:39072:49937:134235,CC1=C(C=Cc2cn(CC3C(c4cn[nH]c4C(=O)NC4(c5ccccc5)CCC4)C3(F)F)nn2)C(C)(C)CCC1,HXIWTWPKIPUKNY-UHFFFAOYSA-N
29936
+ rxn:3:39072:49937:81798,CC1=C(C=Cc2cn(CC3C(c4cn[nH]c4C(=O)NC4(c5ccccc5)CCCC4)C3(F)F)nn2)C(C)(C)CCC1,VZFFTOOQWNDDLT-UHFFFAOYSA-N
29937
+ rxn:3:40007:17548:123778,CCn1nc(-c2cn(CC=Cc3cscc3C(=O)NC3(COC)CCC(F)(F)CC3)nn2)cc1C,JZBIQTQUMBECFZ-UHFFFAOYSA-N
29938
+ rxn:3:40555:17548:140411,CCn1nc(-c2cn(CC=Cc3ccc(C(=O)NCC(OC)C4CCC(F)(F)CC4)nc3)nn2)cc1C,GDKJBDIBEHOZGI-UHFFFAOYSA-N
29939
+ rxn:3:40555:17621:69106,CCn1nc(-c2cn(CC=Cc3ccc(C(=O)NC4CCC(F)(F)c5cc(OC)ccc54)nc3)nn2)cc1C1CCC1,LJYXUGQGQXHTAH-UHFFFAOYSA-N
29940
+ rxn:3:40555:35117:69696,C=C(C)c1cn(CC=Cc2ccc(C(=O)NC(C)(C)C(F)(F)C3CCCC3)nc2)nn1,TYURKWVLCGVXTJ-UHFFFAOYSA-N
29941
+ rxn:3:40559:6149:140411,CCc1c(-c2cn(CC=Cc3cccc(C(=O)NCC(OC)C4CCC(F)(F)CC4)n3)nn2)cnn1C,FZHKJXZGVYPSGX-UHFFFAOYSA-N
29942
+ rxn:3:40559:6149:80299,CCc1c(-c2cn(CC=Cc3cccc(C(=O)NC(C)(C)C4CCCC(F)(F)C4)n3)nn2)cnn1C,GCGFKTRMWIIVTB-UHFFFAOYSA-N
29943
+ rxn:3:40784:338:140411,COC(CNC(=O)c1cc(C=CCn2cc(Cc3cc(C)ccn3)nn2)ccc1C)C1CCC(F)(F)CC1,DLSRHVCUPOXXLT-UHFFFAOYSA-N
29944
+ rxn:3:40785:338:140411,COC(CNC(=O)c1ccc(C=CCn2cc(Cc3cc(C)ccn3)nn2)cc1C)C1CCC(F)(F)CC1,PGWADOSZBFUURT-UHFFFAOYSA-N
29945
+ rxn:3:40920:2259:67346,CCN1CCC(c2cn(CC=Cc3nccc(C(=O)NCC(OC)c4ccc(C)s4)c3F)nn2)CC1,AEPLVFGLABYNDO-UHFFFAOYSA-N
29946
+ rxn:3:40948:340:140411,COC(CNC(=O)c1ncc(C=CCn2cc(Cc3cccs3)nn2)cc1C)C1CCC(F)(F)CC1,MHUQNFAJYTVGEJ-UHFFFAOYSA-N
29947
+ rxn:3:40949:2259:67374,CCN1CCC(c2cn(CC=Cc3ccc(CC(=O)NC(C)(C)C4CCC(F)(F)C4)nc3)nn2)CC1,BUPGWBYYXAXYAN-UHFFFAOYSA-N
29948
+ rxn:3:41106:465:140411,COc1cc(C=CCn2cc(-c3cc(C)ccn3)nn2)cc(C(=O)NCC(OC)C2CCC(F)(F)CC2)c1,UATXJZWFGFQMAU-UHFFFAOYSA-N
29949
+ rxn:3:41111:35117:68267,C=C(C)c1cn(CC=Cc2cccc(OC)c2C(=O)NC2(CCOC)CCC(F)(F)CC2)nn1,VVGMQJSVLWIYAZ-UHFFFAOYSA-N
29950
+ rxn:3:42428:16799:67374,CCc1c(-c2cn(CC#Cc3ccc(C(=O)NC(C)(C)C4CCC(F)(F)C4)cc3)nn2)cnn1C1CC1,BZKWWIWNLPRDPV-UHFFFAOYSA-N
29951
+ rxn:3:42679:35117:67326,C=C(C)c1cn(CC#Cc2cncc(C(=O)NCC3(OC)CCC(C(C)C)CC3)c2)nn1,GHPJPDMDLJPDTC-UHFFFAOYSA-N
29952
+ rxn:3:42683:2259:68309,CCN1CCC(c2cn(CC#Cc3cc(C(=O)NC45CCCCC(F)(C4)C5)ccn3)nn2)CC1,SYSMQLLYDNIDMW-UHFFFAOYSA-N
29953
+ rxn:3:42684:12214:69652,CCN1C[C@@H](F)[C@H](c2cn(CC#Cc3cccc(C(=O)NC4CC(c5cc(C)ccc5C)C4)n3)nn2)C1,ABWXMHTZHMVHIQ-NNCFIPQWSA-N
29954
+ rxn:3:42684:16799:68309,CCc1c(-c2cn(CC#Cc3cccc(C(=O)NC45CCCCC(F)(C4)C5)n3)nn2)cnn1C1CC1,MCFMODDRHNQKDI-UHFFFAOYSA-N
29955
+ rxn:3:42684:2259:118146,CCN1CCC(c2cn(CC#Cc3cccc(C(=O)NC4(c5ccccc5)CC[Si](C)(C)CC4)n3)nn2)CC1,CTSBFNGINYWOBE-UHFFFAOYSA-N
29956
+ rxn:3:42684:2259:68309,CCN1CCC(c2cn(CC#Cc3cccc(C(=O)NC45CCCCC(F)(C4)C5)n3)nn2)CC1,JLSRXXJCHVWWTO-UHFFFAOYSA-N
29957
+ rxn:3:42684:2259:75644,CCN1CCC(c2cn(CC#Cc3cccc(C(=O)NCC(F)(F)C(OC)C4CC4)n3)nn2)CC1,ZYCLPOFCPPVCMQ-UHFFFAOYSA-N
29958
+ rxn:3:42684:23158:68309,CCN1CCC(c2cn(CC#Cc3cccc(C(=O)NC45CCCCC(F)(C4)C5)n3)nn2)C1,YWPXVLKWASABJB-UHFFFAOYSA-N
29959
+ rxn:3:42684:35051:140411,CCCc1ccc(-c2cn(CC#Cc3cccc(C(=O)NCC(OC)C4CCC(F)(F)CC4)n3)nn2)cc1,FGXMIZMRPUEBNR-UHFFFAOYSA-N
29960
+ rxn:3:42684:35051:68267,CCCc1ccc(-c2cn(CC#Cc3cccc(C(=O)NC4(CCOC)CCC(F)(F)CC4)n3)nn2)cc1,UABRUMWQVMPUIN-UHFFFAOYSA-N
29961
+ rxn:3:42684:35117:123778,C=C(C)c1cn(CC#Cc2cccc(C(=O)NC3(COC)CCC(F)(F)CC3)n2)nn1,MWGKGRMOQYRWMU-UHFFFAOYSA-N
29962
+ rxn:3:42684:6136:69106,CCn1ncc(-c2cn(CC#Cc3cccc(C(=O)NC4CCC(F)(F)c5cc(OC)ccc54)n3)nn2)c1C1CCC1,LHGMSEHIKIMMME-UHFFFAOYSA-N
29963
+ rxn:3:42684:6149:80299,CCc1c(-c2cn(CC#Cc3cccc(C(=O)NC(C)(C)C4CCCC(F)(F)C4)n3)nn2)cnn1C,LPIBUDNITBYMMI-UHFFFAOYSA-N
29964
+ rxn:3:42685:16799:68309,CCc1c(-c2cn(CC#Cc3ccc(C(=O)NC45CCCCC(F)(C4)C5)cn3)nn2)cnn1C1CC1,GUACMWFNJYDFIB-UHFFFAOYSA-N
29965
+ rxn:3:42686:35117:68267,C=C(C)c1cn(CC#Cc2ncccc2C(=O)NC2(CCOC)CCC(F)(F)CC2)nn1,NVEYPNGRXMKYLP-UHFFFAOYSA-N
29966
+ rxn:3:42688:23158:67435,CCN1CCC(c2cn(CC#Cc3ccnc(C(=O)NC(c4ccccc4)C4(O[Si](C)(C)C)CCC4)c3)nn2)C1,CRGGPBPZHFVEHZ-UHFFFAOYSA-N
29967
+ rxn:3:42911:16799:65860,CCc1c(-c2cn(CC#Cc3ccc(CC(=O)NC4(C)CCCC4(F)F)cc3)nn2)cnn1C1CC1,DLDMGVPVYVVPQW-UHFFFAOYSA-N
29968
+ rxn:3:42987:29726:111179,C[C@@H](C(=O)NCCc1cccc(S(=O)(=O)F)c1)n1cc(C#CCn2cc(C3=CCCCCCCCCCC3)nn2)cn1,OQBPYPGKEOALKR-VWLOTQADSA-N
29969
+ rxn:3:42987:29726:139726,C[C@@H](C(=O)NCCc1ccccc1S(=O)(=O)F)n1cc(C#CCn2cc(C3=CCCCCCCCCCC3)nn2)cn1,AQDNEBCTLXAALX-VWLOTQADSA-N
29970
+ rxn:3:42987:29726:146278,C[C@@H](C(=O)Nc1ccc2cc(S(=O)(=O)[O-])ccc2c1)n1cc(C#CCn2cc(C3=CCCCCCCCCCC3)nn2)cn1,UGONBFXNJSOPHL-VWLOTQADSA-M
29971
+ rxn:3:42987:29726:168103,C[C@@H](C(=O)Nc1ccc2ccc(S(=O)(=O)[O-])cc2c1)n1cc(C#CCn2cc(C3=CCCCCCCCCCC3)nn2)cn1,ATYKLWUDCSPDBP-VWLOTQADSA-M
29972
+ rxn:3:43042:2259:67262,CCN1CCC(c2cn(CC#Cc3cc(C(=O)NC(Cc4cccc(OC)c4)C(C)C)c(F)cn3)nn2)CC1,VFVWCSKBGXZBDN-UHFFFAOYSA-N
29973
+ rxn:3:43042:23158:66743,CCN1CCC(c2cn(CC#Cc3cc(C(=O)N[C@@H](c4ccccc4OC)C4CC4)c(F)cn3)nn2)C1,SKOLQUNMKLXTFV-MQBBKVSDSA-N
29974
+ rxn:3:43042:23158:66865,CCN1CCC(c2cn(CC#Cc3cc(C(=O)NC(c4ccccc4OC)C4CCC4)c(F)cn3)nn2)C1,GMFRFFMEQVTBBS-UHFFFAOYSA-N
29975
+ rxn:3:43044:2259:66865,CCN1CCC(c2cn(CC#Cc3nccc(C(=O)NC(c4ccccc4OC)C4CCC4)c3F)nn2)CC1,CWGBZHVFKARMSZ-UHFFFAOYSA-N
29976
+ rxn:3:43044:2259:67262,CCN1CCC(c2cn(CC#Cc3nccc(C(=O)NC(Cc4cccc(OC)c4)C(C)C)c3F)nn2)CC1,ISSAJVPKIDYRDK-UHFFFAOYSA-N
29977
+ rxn:3:43162:2259:70057,CCN1CCC(c2cn(CC#Cc3ccc(F)c(CC(=O)N[C@H]4COc5cccc(OC)c5C4)c3)nn2)CC1,KKPHWAFXPQDJHO-XMMPIXPASA-N
29978
+ rxn:3:43200:29726:106025,O=C(NC(c1cccs1)c1cccs1)c1cc(F)c(F)cc1C#CCn1cc(C2=CCCCCCCCCCC2)nn1,IKSZPFIWATVONU-UHFFFAOYSA-N
29979
+ rxn:3:43200:29726:134554,O=C(Nc1cccc(S(=O)(=O)[O-])c1)c1cc(F)c(F)cc1C#CCn1cc(C2=CCCCCCCCCCC2)nn1,DRDUUXQKWAVOQY-UHFFFAOYSA-M
29980
+ rxn:3:43200:29726:75321,O=C(Nc1ccc(-c2cccs2)s1)c1cc(F)c(F)cc1C#CCn1cc(C2=CCCCCCCCCCC2)nn1,MMWZGCIMOWKVOL-UHFFFAOYSA-N
29981
+ rxn:3:43231:35117:66755,C=C(C)c1cn(CC#Cc2cc(OC)cc(C(=O)NCC(C)C3CCC(F)(F)CC3)c2)nn1,BWQVJJZINJWEMX-UHFFFAOYSA-N
29982
+ rxn:3:43417:17548:75644,CCn1nc(-c2cn(C3C=CCC(C(=O)NCC(F)(F)C(OC)C4CC4)C3)nn2)cc1C,XKVLYRKFEKRPDL-UHFFFAOYSA-N
29983
+ rxn:3:43417:3731:68777,COCC1(NC(=O)C2CC=CC(n3cc(-c4ccn(C5CC5(F)F)n4)nn3)C2)CC(C)(C)C1,FJDZGNIWMQLCLY-UHFFFAOYSA-N
29984
+ rxn:3:43417:434:68267,COCCC1(NC(=O)C2CC=CC(n3cc(-c4ncnc5c4ncn5-c4ccccc4)nn3)C2)CCC(F)(F)CC1,KWBBEJCNLKELHC-UHFFFAOYSA-N
29985
+ rxn:3:43417:4437:68267,COCCC1(NC(=O)C2CC=CC(n3cc(CN(C)Cc4cnn(C)c4)nn3)C2)CCC(F)(F)CC1,DKELGPURHHOIEF-UHFFFAOYSA-N
29986
+ rxn:3:43417:6614:68267,COCCC1(NC(=O)C2CC=CC(n3cc(Cn4ccn5ncc(C#N)c45)nn3)C2)CCC(F)(F)CC1,MQBAIJARUMWNQZ-UHFFFAOYSA-N
29987
+ rxn:3:43417:6661:140411,COC(CNC(=O)C1CC=CC(n2cc(Cn3nc(-c4ccncc4)c4c3CCC4)nn2)C1)C1CCC(F)(F)CC1,MOIKUUUZDPSNJG-UHFFFAOYSA-N
29988
+ rxn:3:43417:6862:68267,COCCC1(NC(=O)C2CC=CC(n3cc(Cn4nc(-c5ccsc5)cc4C)nn3)C2)CCC(F)(F)CC1,DIIMSNKTGMXKIJ-UHFFFAOYSA-N
29989
+ rxn:3:43417:6863:69696,CC(C)(NC(=O)C1CC=CC(n2cc(Cn3nc(-c4cccs4)cc3C3CC3)nn2)C1)C(F)(F)C1CCCC1,NWGSQTCLQIXGOY-UHFFFAOYSA-N
29990
+ rxn:3:43417:7714:67374,CC(C)c1nnc(-c2cn(C3C=CCC(C(=O)NC(C)(C)C4CCC(F)(F)C4)C3)nn2)s1,DXVMFTXPHSIUBO-UHFFFAOYSA-N
29991
+ rxn:3:43435:16799:66152,CCc1c(-c2cn(CC#Cc3ccc(C4(C(=O)NC5CCC(F)(F)C5)CC4)cc3)nn2)cnn1C1CC1,BOCGYAPZPPFXKD-UHFFFAOYSA-N
29992
+ rxn:3:43436:16799:66152,CCc1c(-c2cn(CC#Cc3cccc(C4(C(=O)NC5CCC(F)(F)C5)CC4)c3)nn2)cnn1C1CC1,QXDKINSJTSDWOV-UHFFFAOYSA-N
29993
+ rxn:3:43458:24204:118756,CCOCC(C(=O)N[C@H](c1ccoc1)C1CCCC1)n1cc(C(C)N2CCC(F)(F)C2)nn1,QWZMYQROFPQBTF-LFNLJPBCSA-N
29994
+ rxn:3:43780:10393:67754,O=C(CC#Cc1cccc(-n2cc(CSc3ncnc4sc5c(c34)CCCC5)nn2)c1)NCC(F)(F)CCC1CC1,ZDCWDGYABMMZCQ-UHFFFAOYSA-N
29995
+ rxn:3:43780:1086:68856,CCCCC(CC)NC(=O)CC#Cc1cccc(-n2cc(CN3CCC(F)(F)CC3)nn2)c1,PVRFYADDKWTDSM-UHFFFAOYSA-N
29996
+ rxn:3:43780:1306:68267,COCCC1(NC(=O)CC#Cc2cccc(-n3cc(-c4c(C)ccnc4C)nn3)c2)CCC(F)(F)CC1,ADUVEXRDULKUJD-UHFFFAOYSA-N
29997
+ rxn:3:43780:17566:82501,CCc1cc(-c2cn(-c3cccc(C#CCC(=O)N[C@@H](C)C4CCC(F)(F)CC4)c3)nn2)nn1C1CCC1,RLSNBOFJGVMTRR-FQEVSTJZSA-N
29998
+ rxn:3:43780:17639:135135,CCCn1nc(-c2cn(-c3cccc(C#CCC(=O)NCCC4(F)CCC4)c3)nn2)cc1C1CCCC1,MFAYLAMPPOWMKF-UHFFFAOYSA-N
29999
+ rxn:3:43780:17724:82501,CCCn1nc(-c2cn(-c3cccc(C#CCC(=O)N[C@@H](C)C4CCC(F)(F)CC4)c3)nn2)cc1C1CCCCC1,SWJJQWGNKIPOCO-QHCPKHFHSA-N
30000
+ rxn:3:43780:1911:140532,C=CCN(C)Cc1cn(-c2cccc(C#CCC(=O)NCC3(F)CCSCC3)c2)nn1,WLHXOWNUACMMTC-UHFFFAOYSA-N
30001
+ rxn:3:43780:2259:140411,CCN1CCC(c2cn(-c3cccc(C#CCC(=O)NCC(OC)C4CCC(F)(F)CC4)c3)nn2)CC1,FDDFQZFGVADBOK-UHFFFAOYSA-N
30002
+ rxn:3:43780:257:68267,COCCC1(NC(=O)CC#Cc2cccc(-n3cc(Cc4ncnn4C)nn3)c2)CCC(F)(F)CC1,VCROZYJBRUDAFT-UHFFFAOYSA-N
30003
+ rxn:3:43780:28143:100703,CN(C)[C@H]1CC[C@@H](c2cn(-c3cccc(C#CCC(=O)NC4(C)CC(F)(F)C4)c3)nn2)CC1,DVVZUXGMEMPNTG-BGYRXZFFSA-N
30004
+ rxn:3:43780:29454:82501,C[C@H](NC(=O)CC#Cc1cccc(-n2cc(C[N+]34CN5CN(CN(C5)C3)C4)nn2)c1)C1CCC(F)(F)CC1,JTZAMSHSDNMMIN-NRFANRHFSA-O
30005
+ rxn:3:43780:2985:68267,COCCC1(NC(=O)CC#Cc2cccc(-n3cc(-c4c(C)cnn4C)nn3)c2)CCC(F)(F)CC1,WEGDPZRNGYHPPI-UHFFFAOYSA-N
30006
+ rxn:3:43780:3068:68267,COCCC1(NC(=O)CC#Cc2cccc(-n3cc(C(C)c4cn5c(n4)CCCC5)nn3)c2)CCC(F)(F)CC1,SLDHLACEPYWDND-UHFFFAOYSA-N
30007
+ rxn:3:43780:3396:68267,COCCC1(NC(=O)CC#Cc2cccc(-n3cc(-c4nccn4C(C)C)nn3)c2)CCC(F)(F)CC1,BADIGZKTYRVNKZ-UHFFFAOYSA-N
30008
+ rxn:3:43780:3694:69561,CCOC(CNC(=O)CC#Cc1cccc(-n2cc(-c3cnn(C4CC4)c3)nn2)c1)C1CCC(F)(F)CC1,RHLAPKUEQCVTLI-UHFFFAOYSA-N
30009
+ rxn:3:43780:39618:100703,CN1CCC(N(C)Cc2cn(-c3cccc(C#CCC(=O)NC4(C)CC(F)(F)C4)c3)nn2)CC1,ISAZIBPGQWREOH-UHFFFAOYSA-N
30010
+ rxn:3:43780:4466:68267,COCCC1(NC(=O)CC#Cc2cccc(-n3cc(CSc4nnnn4C4CC4)nn3)c2)CCC(F)(F)CC1,COTOYLGZIUOWRY-UHFFFAOYSA-N
30011
+ rxn:3:43780:5462:68267,COCCC1(NC(=O)CC#Cc2cccc(-n3cc(-c4nc(C)cc(C)n4)nn3)c2)CCC(F)(F)CC1,UGYKHDUXJQNWLU-UHFFFAOYSA-N
30012
+ rxn:3:43780:6119:67726,CCCn1ncc(-c2cn(-c3cccc(C#CCC(=O)NCC(F)(F)C4CC4)c3)nn2)c1C1CCCCC1,JTRGRDSFBCJEJL-UHFFFAOYSA-N
30013
+ rxn:3:43780:6137:68267,CCn1ncc(-c2cn(-c3cccc(C#CCC(=O)NC4(CCOC)CCC(F)(F)CC4)c3)nn2)c1C1CC1,JHMNYYTWQDXDQV-UHFFFAOYSA-N
30014
+ rxn:3:43780:6215:67374,CC(C)(NC(=O)CC#Cc1cccc(-n2cc(-c3cc(N4CCCC4)ncn3)nn2)c1)C1CCC(F)(F)C1,JJRZRHVKQBMUKR-UHFFFAOYSA-N
30015
+ rxn:3:43780:6320:68267,COCCC1(NC(=O)CC#Cc2cccc(-n3cc(Cn4nnc5c4CCSC5)nn3)c2)CCC(F)(F)CC1,DJHDUTMPAOXDQN-UHFFFAOYSA-N
30016
+ rxn:3:43780:6396:68267,COCCC1(NC(=O)CC#Cc2cccc(-n3cc(-c4cnc(N5CCCC5)nc4)nn3)c2)CCC(F)(F)CC1,XNEYSMOMVQBQCA-UHFFFAOYSA-N
30017
+ rxn:3:43780:6397:68267,COCCC1(NC(=O)CC#Cc2cccc(-n3cc(-c4cnc(N5CCCCC5)nc4)nn3)c2)CCC(F)(F)CC1,OKQUFENTPDJAEG-UHFFFAOYSA-N
30018
+ rxn:3:43780:6474:66755,CC(CNC(=O)CC#Cc1cccc(-n2cc(-c3cnn(C4CCC4)c3)nn2)c1)C1CCC(F)(F)CC1,OZXWGXQZTCYPEY-UHFFFAOYSA-N
30019
+ rxn:3:43780:7075:68267,COCCC1(NC(=O)CC#Cc2cccc(-n3cc(-c4cccnc4N4CCN(C)CC4)nn3)c2)CCC(F)(F)CC1,PUDVSRBUIYZJCD-UHFFFAOYSA-N
30020
+ rxn:3:43780:7400:68267,COCCC1(NC(=O)CC#Cc2cccc(-n3cc(-c4cc5n(n4)CCC5)nn3)c2)CCC(F)(F)CC1,QXGYPORVQGVPCN-UHFFFAOYSA-N
30021
+ rxn:3:43780:7401:68267,COCCC1(NC(=O)CC#Cc2cccc(-n3cc(-c4cnn5c4CCCC5)nn3)c2)CCC(F)(F)CC1,UYDAIRNHIDCDCD-UHFFFAOYSA-N
30022
+ rxn:3:43780:7401:69871,CC(CC1CCC(F)(F)CC1)NC(=O)CC#Cc1cccc(-n2cc(-c3cnn4c3CCCC4)nn2)c1,RQHCGMXFQAHUNP-UHFFFAOYSA-N
30023
+ rxn:3:43780:7558:128859,CC(C=CC1=C(C)CCCC1(C)C)=Cc1cn(-c2cccc(C#CCC(=O)NC3CC(F)(F)C3)c2)nn1,IVXXXOAVDUXOOL-UHFFFAOYSA-N
30024
+ rxn:3:43780:8721:68267,COCCC1(NC(=O)CC#Cc2cccc(-n3cc(-c4c(C)nsc4C)nn3)c2)CCC(F)(F)CC1,UXCPIJKNULGAOX-UHFFFAOYSA-N
30025
+ rxn:3:43780:8779:69871,CCCCCCc1cn(-c2cccc(C#CCC(=O)NC(C)CC3CCC(F)(F)CC3)c2)nn1,ARIKAWMVWMOHIY-UHFFFAOYSA-N
30026
+ rxn:3:44285:35117:68267,C=C(C)c1cn(CCC#Cc2cccc(C(=O)NC3(CCOC)CCC(F)(F)CC3)c2)nn1,QCQVAAXAXULFNE-UHFFFAOYSA-N
30027
+ rxn:3:44300:35117:68267,C=C(C)c1cn(CCC#Cc2ccccc2C(=O)NC2(CCOC)CCC(F)(F)CC2)nn1,BTHUENMDJHSBMY-UHFFFAOYSA-N
30028
+ rxn:3:44516:23143:68309,CCN1CC(c2cn(CCC#Cc3cccc(C(=O)NC45CCCCC(F)(C4)C5)n3)nn2)C1,BYVBVYXJIHXUDW-UHFFFAOYSA-N
30029
+ rxn:3:44516:35117:68267,C=C(C)c1cn(CCC#Cc2cccc(C(=O)NC3(CCOC)CCC(F)(F)CC3)n2)nn1,VLOCNVMAKJALSJ-UHFFFAOYSA-N
30030
+ rxn:3:44516:8620:66355,CN(C)C1(c2cn(CCC#Cc3cccc(C(=O)NC4CCC5(CC4)CS(=O)(=O)C5)n3)nn2)CCC(F)(F)CC1,VJHZSUFSWWTICU-UHFFFAOYSA-N
30031
+ rxn:3:44517:23158:68309,CCN1CCC(c2cn(CCC#Cc3ccc(C(=O)NC45CCCCC(F)(C4)C5)cn3)nn2)C1,PNIBEVXHVWXRPH-UHFFFAOYSA-N
30032
+ rxn:3:44520:8620:66355,CN(C)C1(c2cn(CCC#Cc3ccnc(C(=O)NC4CCC5(CC4)CS(=O)(=O)C5)c3)nn2)CCC(F)(F)CC1,YGISJOQDPBYGMB-UHFFFAOYSA-N
30033
+ rxn:3:44820:29726:118146,C[Si]1(C)CCC(NC(=O)c2cc(C#CCCn3cc(C4=CCCCCCCCCCC4)nn3)cnc2F)(c2ccccc2)CC1,CXFPCRGAGNLLHF-UHFFFAOYSA-N
30034
+ rxn:3:44822:2259:65920,CCN1CCC(c2cn(CCC#Cc3cc(C(=O)NC4(c5ccc(OC)cc5)CC4)c(F)cn3)nn2)CC1,BZBRTZYHJSRYRV-UHFFFAOYSA-N
30035
+ rxn:3:44822:2259:66108,CCN1CCC(c2cn(CCC#Cc3cc(C(=O)N[C@@H](C)c4cccc(OC)c4)c(F)cn3)nn2)CC1,QMUSZIIJJWTPDP-FQEVSTJZSA-N
30036
+ rxn:3:44822:29726:163877,O=C(Nc1scc2c1c(=O)oc1ccccc12)c1cc(C#CCCn2cc(C3=CCCCCCCCCCC3)nn2)ncc1F,XLJREBWHSFCDGF-UHFFFAOYSA-N
30037
+ rxn:3:44824:29726:163877,O=C(Nc1scc2c1c(=O)oc1ccccc12)c1ccnc(C#CCCn2cc(C3=CCCCCCCCCCC3)nn2)c1F,MSNANVRIPFZIJV-UHFFFAOYSA-N
30038
+ rxn:3:44824:35117:69427,C=C(C)c1cn(CCC#Cc2nccc(C(=O)N[C@@H](c3cccc(OC)c3OC)C3CCCC3)c2F)nn1,FYQCAXXVUWQKOP-HHHXNRCGSA-N
30039
+ rxn:3:45123:2259:68267,CCN1CCC(c2cn(-c3ccc(OC(C)C(=O)NC4(CCOC)CCC(F)(F)CC4)cc3)nn2)CC1,QOMMFCNKKJLOHU-UHFFFAOYSA-N
30040
+ rxn:3:45142:23143:68267,CCN1CC(c2cn(-c3ccc(OCC(=O)NC4(CCOC)CCC(F)(F)CC4)cc3)nn2)C1,FULFRQGWJQZVIA-UHFFFAOYSA-N
30041
+ rxn:3:45154:16799:68267,CCc1c(-c2cn(-c3ccc(CC(=O)NC4(CCOC)CCC(F)(F)CC4)cc3)nn2)cnn1C1CC1,DGZGMWQMUWSIKJ-UHFFFAOYSA-N
30042
+ rxn:3:46053:35117:123778,C=C(C)c1cn(CCC=Cc2cncc(C(=O)NC3(COC)CCC(F)(F)CC3)c2)nn1,XUTORVGKDLPVCR-UHFFFAOYSA-N
30043
+ rxn:3:46053:35117:140411,C=C(C)c1cn(CCC=Cc2cncc(C(=O)NCC(OC)C3CCC(F)(F)CC3)c2)nn1,WSINDSBIGZAREL-UHFFFAOYSA-N
30044
+ rxn:3:46053:35117:69509,C=C(C)c1cn(CCC=Cc2cncc(C(=O)NCC3(OCC)CCC(F)(F)CC3)c2)nn1,KGBDKDAZHYMKAL-UHFFFAOYSA-N
30045
+ rxn:3:46059:35117:140411,C=C(C)c1cn(CCC=Cc2ncccc2C(=O)NCC(OC)C2CCC(F)(F)CC2)nn1,FXUAPQMVBPMCOK-UHFFFAOYSA-N
30046
+ rxn:3:47746:29726:116323,O=C(Nc1ccc(S(=O)(=O)[O-])cc1)c1cn(C2CC2)c2c(F)c(-n3cc(C4=CCCCCCCCCCC4)nn3)c(F)cc2c1=O,FWNURGVOYCKZPD-UHFFFAOYSA-M
30047
+ rxn:3:47746:29726:163877,O=C(Nc1scc2c1c(=O)oc1ccccc12)c1cn(C2CC2)c2c(F)c(-n3cc(C4=CCCCCCCCCCC4)nn3)c(F)cc2c1=O,SJLDYCNUACCLPO-UHFFFAOYSA-N
30048
+ rxn:3:48101:23158:68267,CCN1CCC(c2cn(-c3cccc(OCC(=O)NC4(CCOC)CCC(F)(F)CC4)c3)nn2)C1,GVDJTBGKHYSCNR-UHFFFAOYSA-N
30049
+ rxn:3:48101:8620:69449,CN(C)C1(c2cn(-c3cccc(OCC(=O)NC(C)(C)C4CC4)c3)nn2)CCC(F)(F)CC1,CNHOHQQAGRTAOJ-UHFFFAOYSA-N
30050
+ rxn:3:49156:8620:69163,COCC(C(=O)NCc1coc(C)c1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,AXHWXJVOSQAPNJ-UHFFFAOYSA-N
30051
+ rxn:3:49156:8620:69232,COCC(C(=O)NCCCc1ccoc1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,COHYNBXJQAPBKR-UHFFFAOYSA-N
30052
+ rxn:3:49156:9248:158887,COCC(C(=O)NCC#Cc1ccc2sc3ccccc3c2c1)n1cc(C(CN2CCCCC2)N2CCCCC2)nn1,ICUKGDWGWIRBDP-UHFFFAOYSA-N
30053
+ rxn:3:49507:16799:66755,CCc1c(-c2cn(-c3ccccc3C#CC(=O)NCC(C)C3CCC(F)(F)CC3)nn2)cnn1C1CC1,VEKKDGCROHMXCN-UHFFFAOYSA-N
30054
+ rxn:3:49507:16799:69696,CCc1c(-c2cn(-c3ccccc3C#CC(=O)NC(C)(C)C(F)(F)C3CCCC3)nn2)cnn1C1CC1,RZWQNIRUGQRGBD-UHFFFAOYSA-N
30055
+ rxn:3:49507:16842:82501,CCCn1ncc(-c2cn(-c3ccccc3C#CC(=O)N[C@@H](C)C3CCC(F)(F)CC3)nn2)c1C1CC1,ZGVKNGSPBWHQOG-IBGZPJMESA-N
30056
+ rxn:3:49507:17548:68267,CCn1nc(-c2cn(-c3ccccc3C#CC(=O)NC3(CCOC)CCC(F)(F)CC3)nn2)cc1C,HYJSSWVMGIMHMP-UHFFFAOYSA-N
30057
+ rxn:3:49507:17566:67374,CCc1cc(-c2cn(-c3ccccc3C#CC(=O)NC(C)(C)C3CCC(F)(F)C3)nn2)nn1C1CCC1,YHUMTBQOGVMCGG-UHFFFAOYSA-N
30058
+ rxn:3:49507:17566:75644,CCc1cc(-c2cn(-c3ccccc3C#CC(=O)NCC(F)(F)C(OC)C3CC3)nn2)nn1C1CCC1,AIFMRMNMGURVKK-UHFFFAOYSA-N
30059
+ rxn:3:49507:17621:67374,CCn1nc(-c2cn(-c3ccccc3C#CC(=O)NC(C)(C)C3CCC(F)(F)C3)nn2)cc1C1CCC1,UEACYBQPNUPCRY-UHFFFAOYSA-N
30060
+ rxn:3:49507:17653:69106,CCCc1cc(-c2cn(-c3ccccc3C#CC(=O)NC3CCC(F)(F)c4cc(OC)ccc43)nn2)nn1C1CCCC1,UUVQTDGXUWESBL-UHFFFAOYSA-N
30061
+ rxn:3:49508:16799:140411,CCc1c(-c2cn(-c3cccc(C#CC(=O)NCC(OC)C4CCC(F)(F)CC4)c3)nn2)cnn1C1CC1,XVEXACRWCUDLGC-UHFFFAOYSA-N
30062
+ rxn:3:49508:16799:82501,CCc1c(-c2cn(-c3cccc(C#CC(=O)N[C@@H](C)C4CCC(F)(F)CC4)c3)nn2)cnn1C1CC1,VJVBYIVJLFMFEV-SFHVURJKSA-N
30063
+ rxn:3:49508:16842:140411,CCCn1ncc(-c2cn(-c3cccc(C#CC(=O)NCC(OC)C4CCC(F)(F)CC4)c3)nn2)c1C1CC1,BTSHLPDRKOFRQG-UHFFFAOYSA-N
30064
+ rxn:3:49508:16842:67374,CCCn1ncc(-c2cn(-c3cccc(C#CC(=O)NC(C)(C)C4CCC(F)(F)C4)c3)nn2)c1C1CC1,QYXAORLZWDHTLA-UHFFFAOYSA-N
30065
+ rxn:3:49508:16842:82501,CCCn1ncc(-c2cn(-c3cccc(C#CC(=O)N[C@@H](C)C4CCC(F)(F)CC4)c3)nn2)c1C1CC1,DTDTWUVMVVXQCT-IBGZPJMESA-N
30066
+ rxn:3:49508:17548:68267,CCn1nc(-c2cn(-c3cccc(C#CC(=O)NC4(CCOC)CCC(F)(F)CC4)c3)nn2)cc1C,ABNDPYVDXOTLNW-UHFFFAOYSA-N
30067
+ rxn:3:49508:17566:80299,CCc1cc(-c2cn(-c3cccc(C#CC(=O)NC(C)(C)C4CCCC(F)(F)C4)c3)nn2)nn1C1CCC1,WLMVURSZROWKPK-UHFFFAOYSA-N
30068
+ rxn:3:49508:17621:80299,CCn1nc(-c2cn(-c3cccc(C#CC(=O)NC(C)(C)C4CCCC(F)(F)C4)c3)nn2)cc1C1CCC1,PTDHIRXZTDYGOL-UHFFFAOYSA-N
30069
+ rxn:3:49508:17621:82501,CCn1nc(-c2cn(-c3cccc(C#CC(=O)N[C@@H](C)C4CCC(F)(F)CC4)c3)nn2)cc1C1CCC1,NLUHTKDTMYLSNQ-IBGZPJMESA-N
30070
+ rxn:3:49508:17639:69106,CCCn1nc(-c2cn(-c3cccc(C#CC(=O)NC4CCC(F)(F)c5cc(OC)ccc54)c3)nn2)cc1C1CCCC1,CSHVDFWWCLFYPJ-UHFFFAOYSA-N
30071
+ rxn:3:49508:17653:69106,CCCc1cc(-c2cn(-c3cccc(C#CC(=O)NC4CCC(F)(F)c5cc(OC)ccc54)c3)nn2)nn1C1CCCC1,FZXSUINYXNIXAF-UHFFFAOYSA-N
30072
+ rxn:3:49508:17724:69106,CCCn1nc(-c2cn(-c3cccc(C#CC(=O)NC4CCC(F)(F)c5cc(OC)ccc54)c3)nn2)cc1C1CCCCC1,HJTVVIZYZRIVAC-UHFFFAOYSA-N
30073
+ rxn:3:49508:17724:82501,CCCn1nc(-c2cn(-c3cccc(C#CC(=O)N[C@@H](C)C4CCC(F)(F)CC4)c3)nn2)cc1C1CCCCC1,HDAOOJMCOBWCBJ-QFIPXVFZSA-N
30074
+ rxn:3:49508:6136:140411,CCn1ncc(-c2cn(-c3cccc(C#CC(=O)NCC(OC)C4CCC(F)(F)CC4)c3)nn2)c1C1CCC1,JZFUQFGDQODKNC-UHFFFAOYSA-N
30075
+ rxn:3:49508:6136:82501,CCn1ncc(-c2cn(-c3cccc(C#CC(=O)N[C@@H](C)C4CCC(F)(F)CC4)c3)nn2)c1C1CCC1,YTTCYIHVRWJVLD-IBGZPJMESA-N
30076
+ rxn:3:49824:2259:69632,CCN1CCC(c2cn(CC3C(c4cscc4C(=O)NC[C@H](C)OC)C3(F)F)nn2)CC1,BUZNISXRVWSEER-KLOIUYPJSA-N
30077
+ rxn:3:49937:16887:123150,CCC(C)n1ncc(-c2cn(CC3C(c4cn[nH]c4C(=O)NC4(c5ccccc5)CCCCCC4)C3(F)F)nn2)c1C1CCCC1,ZJOFZFQEMHXKGD-UHFFFAOYSA-N
30078
+ rxn:3:50432:2259:68844,CCN1CCC(c2cn(CC3C(c4cccnc4C(=O)Nc4ccc(OC)cc4OC)C3(F)F)nn2)CC1,LXWNAAHODPXXSX-UHFFFAOYSA-N
30079
+ rxn:3:50432:2259:69067,CCN1CCC(c2cn(CC3C(c4cccnc4C(=O)NCC(C)OC)C3(F)F)nn2)CC1,IVWKMIJULOLKEV-UHFFFAOYSA-N
30080
+ rxn:3:50437:2259:69067,CCN1CCC(c2cn(CC3C(c4ncccc4C(=O)NCC(C)OC)C3(F)F)nn2)CC1,KLOFRLCKWPABMH-UHFFFAOYSA-N
30081
+ rxn:3:50437:2259:69401,CCN1CCC(c2cn(CC3C(c4ncccc4C(=O)NCCCOC)C3(F)F)nn2)CC1,GOAJOAQQLRRHPH-UHFFFAOYSA-N
30082
+ rxn:3:50437:2259:69632,CCN1CCC(c2cn(CC3C(c4ncccc4C(=O)NC[C@H](C)OC)C3(F)F)nn2)CC1,KLOFRLCKWPABMH-IJNIYJAUSA-N
30083
+ rxn:3:50439:16799:69892,CCc1c(-c2cn(CC3C(c4ccnc(C(=O)N[C@H]5CCCc6cc(OC)c(C)cc65)c4)C3(F)F)nn2)cnn1C1CC1,DFNZGOVRDPEGMR-XJVLODEESA-N
30084
+ rxn:3:50439:6136:69892,CCn1ncc(-c2cn(CC3C(c4ccnc(C(=O)N[C@H]5CCCc6cc(OC)c(C)cc65)c4)C3(F)F)nn2)c1C1CCC1,HTPDVJVOENMPJB-XTQOWRHRSA-N
30085
+ rxn:3:50708:17647:134901,CCC(CC)n1nc(-c2cn(CC3C(c4ccc(C(=O)NC5CCC5)cc4C)C3(F)F)nn2)cc1C1CCCC1,ARZSNLKCHOUCDF-UHFFFAOYSA-N
30086
+ rxn:3:50708:17647:73728,CCC(CC)n1nc(-c2cn(CC3C(c4ccc(C(=O)NC5CC5)cc4C)C3(F)F)nn2)cc1C1CCCC1,NBRXXEMQXFABTJ-UHFFFAOYSA-N
30087
+ rxn:3:50710:17647:134901,CCC(CC)n1nc(-c2cn(CC3C(c4cccc(C(=O)NC5CCC5)c4C)C3(F)F)nn2)cc1C1CCCC1,QNZIKRRUMCPEDR-UHFFFAOYSA-N
30088
+ rxn:3:50710:17647:73728,CCC(CC)n1nc(-c2cn(CC3C(c4cccc(C(=O)NC5CC5)c4C)C3(F)F)nn2)cc1C1CCCC1,PCPVTOKSWMWWFP-UHFFFAOYSA-N
30089
+ rxn:3:50710:17647:76863,CCC(CC)n1nc(-c2cn(CC3C(c4cccc(C(=O)NC5CCCC5)c4C)C3(F)F)nn2)cc1C1CCCC1,VLLHRNSIQNGVBD-UHFFFAOYSA-N
30090
+ rxn:3:50788:29726:134554,C[C@@H](C(=O)Nc1cccc(S(=O)(=O)[O-])c1)n1cc(C2C(Cn3cc(C4=CCCCCCCCCCC4)nn3)C2(F)F)cn1,FDBBUSQYMCFGCX-YMDKPHOVSA-M
30091
+ rxn:3:50871:2259:69182,CCN1CCC(c2cn(CC3C(c4cc(C)cnc4C(=O)NCc4cscc4OC)C3(F)F)nn2)CC1,ZAKZDZFVJQXRFI-UHFFFAOYSA-N
30092
+ rxn:3:51049:16887:129110,CCC(C)n1ncc(-c2cn(CC3C(c4ccc(C(=O)NC5COC5)cc4OC)C3(F)F)nn2)c1C1CCCC1,UTWLVAMSZTZWMA-UHFFFAOYSA-N
30093
+ rxn:3:51060:16887:104288,CCC(C)n1ncc(-c2cn(CC3C(c4ccc(C(=O)Nc5cccccc5=O)c(OC)c4)C3(F)F)nn2)c1C1CCCC1,DUSWCYZARBGERS-UHFFFAOYSA-N
30094
+ rxn:3:51060:16887:79974,CCC(C)n1ncc(-c2cn(CC3C(c4ccc(C(=O)Nc5ccc6c(c5)CC6)c(OC)c4)C3(F)F)nn2)c1C1CCCC1,FTPVPKPGKDIGFE-UHFFFAOYSA-N
30095
+ rxn:3:51060:17724:76320,CCCn1nc(-c2cn(CC3C(c4ccc(C(=O)Nc5cscc5C)c(OC)c4)C3(F)F)nn2)cc1C1CCCCC1,FZXQEGUKVSFGIK-UHFFFAOYSA-N
30096
+ rxn:3:51060:17724:83480,CCCn1nc(-c2cn(CC3C(c4ccc(C(=O)NC(C)C)c(OC)c4)C3(F)F)nn2)cc1C1CCCCC1,YVBCOHDCTPHYRX-UHFFFAOYSA-N
30097
+ rxn:3:51060:21974:83480,CCC(C)n1nc(C2CCCC2)cc1-c1cn(CC2C(c3ccc(C(=O)NC(C)C)c(OC)c3)C2(F)F)nn1,MNICJFHEWXVRKF-UHFFFAOYSA-N
30098
+ rxn:3:51281:39519:134358,CCN1CCN(Cc2cn(CC3C(c4ccc(C5(C(=O)NC(C)=[Se])CC5)cc4)C3(F)F)nn2)CC1,YJGJCDPLGRXQFN-UHFFFAOYSA-N
30099
+ rxn:3:51283:17569:83480,CCc1cc(-c2cn(CC3C(c4ccccc4C4(C(=O)NC(C)C)CC4)C3(F)F)nn2)nn1C1CCCCC1,QVYFBOPSNRIJJB-UHFFFAOYSA-N
30100
+ rxn:3:51283:17569:93749,CCc1cc(-c2cn(CC3C(c4ccccc4C4(C(=O)Nc5cscc5OC)CC4)C3(F)F)nn2)nn1C1CCCCC1,IBEIPHFTZSCHPS-UHFFFAOYSA-N
30101
+ rxn:3:51283:17653:134358,CCCc1cc(-c2cn(CC3C(c4ccccc4C4(C(=O)NC(C)=[Se])CC4)C3(F)F)nn2)nn1C1CCCC1,ZYHVIMLGAIVUQH-UHFFFAOYSA-N
30102
+ rxn:3:51872:16799:69106,CCc1c(-c2cn(CCC3CC3c3ccc(C(=O)NC4CCC(F)(F)c5cc(OC)ccc54)s3)nn2)cnn1C1CC1,OADUZISRDJIYMB-UHFFFAOYSA-N
30103
+ rxn:3:52486:17548:80299,CCn1nc(-c2cn(CCC3CC3c3cc(C(=O)NC(C)(C)C4CCCC(F)(F)C4)ccn3)nn2)cc1C,QWUSKOOSUHGZQP-UHFFFAOYSA-N
30104
+ rxn:3:52488:17548:67374,CCn1nc(-c2cn(CCC3CC3c3cccc(C(=O)NC(C)(C)C4CCC(F)(F)C4)n3)nn2)cc1C,JZJYRXCTXNXNJG-UHFFFAOYSA-N
30105
+ rxn:3:52488:35117:68267,C=C(C)c1cn(CCC2CC2c2cccc(C(=O)NC3(CCOC)CCC(F)(F)CC3)n2)nn1,RSKYOETYVCAXEX-UHFFFAOYSA-N
30106
+ rxn:3:53167:2259:67435,CCN1CCC(c2cn(-c3cc(C)ccc3C(=O)NC(c3ccccc3)C3(O[Si](C)(C)C)CCC3)nn2)CC1,JMKYCJBYCJHBKN-UHFFFAOYSA-N
30107
+ rxn:3:54195:23143:69632,CCN1CC(c2cn(CCC3C(c4cccnc4C(=O)NC[C@H](C)OC)C3(F)F)nn2)C1,NIUNBUXNVRIIKD-STJZUHDESA-N
30108
+ rxn:3:54195:39626:142033,CCC1(C)CCN(Cc2cn(CCC3C(c4cccnc4C(=O)NOC)C3(F)F)nn2)CC1,SLYORBBDIZTASP-UHFFFAOYSA-N
30109
+ rxn:3:54195:39626:88326,CCC1(C)CCN(Cc2cn(CCC3C(c4cccnc4C(=O)NCOC)C3(F)F)nn2)CC1,MMHLXEKHNRWOMD-UHFFFAOYSA-N
30110
+ rxn:3:54199:2259:69182,CCN1CCC(c2cn(CCC3C(c4ncccc4C(=O)NCc4cscc4OC)C3(F)F)nn2)CC1,FYKNMPYEJXXGSB-UHFFFAOYSA-N
30111
+ rxn:3:54199:23158:69632,CCN1CCC(c2cn(CCC3C(c4ncccc4C(=O)NC[C@H](C)OC)C3(F)F)nn2)C1,VBXMNWTZEYZOLM-QRGPOZOCSA-N
30112
+ rxn:3:54202:39626:88326,CCC1(C)CCN(Cc2cn(CCC3C(c4cnccc4C(=O)NCOC)C3(F)F)nn2)CC1,RBBXEQDUGRBVJT-UHFFFAOYSA-N
30113
+ rxn:3:5463:65592:103845,COCC(NC(=O)Cc1nnc(N2CC(Cn3cc(C4CC5(C4)CC(F)(F)C5)nn3)CC2=O)[nH]1)c1ccccc1C,FTCNQLSXPWWFOT-UHFFFAOYSA-N
30114
+ rxn:3:5463:65592:104611,C[Si](C)(C)Cc1ccc(NC(=O)Cc2nnc(N3CC(Cn4cc(C5CC6(C5)CC(F)(F)C6)nn4)CC3=O)[nH]2)cc1,CWNRNDKYCWUTAL-UHFFFAOYSA-N
30115
+ rxn:3:5463:65592:69877,COCC#Cc1cccc(NC(=O)Cc2nnc(N3CC(Cn4cc(C5CC6(C5)CC(F)(F)C6)nn4)CC3=O)[nH]2)c1,NXBMVOZYYFXYBG-UHFFFAOYSA-N
30116
+ rxn:3:5463:65592:89401,COC[C@@H](NC(=O)Cc1nnc(N2CC(Cn3cc(C4CC5(C4)CC(F)(F)C5)nn3)CC2=O)[nH]1)c1ccccc1C,FTCNQLSXPWWFOT-LMNIDFBRSA-N
30117
+ rxn:3:55877:1299:80299,Cc1cc(-c2cn(CC3CC3c3cncc(C(=O)NC(C)(C)C4CCCC(F)(F)C4)c3)nn2)nn1C,LBOIKLIJDPDWQY-UHFFFAOYSA-N
30118
+ rxn:3:55879:8620:69401,COCCCNC(=O)c1ncccc1C1CC1Cn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,STUNNQIUHFRSHF-UHFFFAOYSA-N
30119
+ rxn:3:55881:17548:123778,CCn1nc(-c2cn(CC3CC3c3cc(C(=O)NC4(COC)CCC(F)(F)CC4)ccn3)nn2)cc1C,ZJDCWHLCDBADEI-UHFFFAOYSA-N
30120
+ rxn:3:55881:7680:80299,Cc1ccc2sc(-c3cn(CC4CC4c4cc(C(=O)NC(C)(C)C5CCCC(F)(F)C5)ccn4)nn3)nc2c1C,RRUGYVJMKNDNRG-UHFFFAOYSA-N
30121
+ rxn:3:55884:17621:69106,CCn1nc(-c2cn(CC3CC3c3ccc(C(=O)NC4CCC(F)(F)c5cc(OC)ccc54)cn3)nn2)cc1C1CCC1,KRUAGKFEHRDXEV-UHFFFAOYSA-N
30122
+ rxn:3:55884:6149:123778,CCc1c(-c2cn(CC3CC3c3ccc(C(=O)NC4(COC)CCC(F)(F)CC4)cn3)nn2)cnn1C,ISCIQYGKYJJTQT-UHFFFAOYSA-N
30123
+ rxn:3:55887:31814:82628,CN(C)CC1(c2cn(CC3CC3c3ccnc(C(=O)NC(C4CC4)C(C)(F)F)c3)nn2)CC1,BZXPGBQWJNVSKJ-UHFFFAOYSA-N
30124
+ rxn:3:56165:29726:115085,Cc1cc(C)c(S(=O)(=O)[O-])cc1NC(=O)Cc1ccccc1C1CC1Cn1cc(C2=CCCCCCCCCCC2)nn1,COSRZTSZNJLRGZ-UHFFFAOYSA-M
30125
+ rxn:3:56245:29726:111179,C[C@@H](C(=O)NCCc1cccc(S(=O)(=O)F)c1)n1cc(C2CC2Cn2cc(C3=CCCCCCCCCCC3)nn2)cn1,RJGQNINLNPNQND-LMRVFMMHSA-N
30126
+ rxn:3:56245:29726:146278,C[C@@H](C(=O)Nc1ccc2cc(S(=O)(=O)[O-])ccc2c1)n1cc(C2CC2Cn2cc(C3=CCCCCCCCCCC3)nn2)cn1,DUKFJQKTAKUKHW-YHJJCNKVSA-M
30127
+ rxn:3:56245:29726:150457,C[C@@H](C(=O)Nc1ccc(S(=O)(=O)[O-])c2ccccc12)n1cc(C2CC2Cn2cc(C3=CCCCCCCCCCC3)nn2)cn1,SWQHCIRECATPJX-GUBYWDJKSA-M
30128
+ rxn:3:56245:29726:168103,C[C@@H](C(=O)Nc1ccc2ccc(S(=O)(=O)[O-])cc2c1)n1cc(C2CC2Cn2cc(C3=CCCCCCCCCCC3)nn2)cn1,HGMZZQVASVNXJR-YHJJCNKVSA-M
30129
+ rxn:3:56298:29726:83551,Cc1ccc(S(=O)(=O)ONC(=O)c2cc(C3CC3Cn3cc(C4=CCCCCCCCCCC4)nn3)ncc2F)cc1,PNGCKQPKFBDOKT-UHFFFAOYSA-N
30130
+ rxn:3:56329:8620:69401,COCCCNC(=O)c1ncc(C2CC2Cn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cc1C,QWQMYOHIZMQAHM-UHFFFAOYSA-N
30131
+ rxn:3:57627:35117:68267,C=C(C)c1cn(CCCc2cccc(C(=O)NC3(CCOC)CCC(F)(F)CC3)c2)nn1,FRIVUOYLNPQFKV-UHFFFAOYSA-N
30132
+ rxn:3:57883:35117:123778,C=C(C)c1cn(CCCc2ccc(C(=O)NC3(COC)CCC(F)(F)CC3)nc2)nn1,HTIBUUVJBZHRGU-UHFFFAOYSA-N
30133
+ rxn:3:60054:29454:105930,O=C(NOCCc1ccsc1)C12CC(Cn3cc(C[N+]45CN6CN(CN(C6)C4)C5)nn3)(C1)C2,DZZBNYCRTKGISP-UHFFFAOYSA-O
30134
+ rxn:3:60078:8620:66355,CN(C)C1(c2cn(CCn3ccn4nc(C(=O)NC5CCC6(CC5)CS(=O)(=O)C6)cc34)nn2)CCC(F)(F)CC1,JOXFXXQVBDDVHJ-UHFFFAOYSA-N
30135
+ rxn:3:60580:4461:140611,C=CC[C@@H](C(=O)NC1CCCC(F)(F)C1)n1cc(CN(C)C(C)c2cccs2)nn1,UURFTPMRBLYROB-HTWSVDAQSA-N
30136
+ rxn:3:60580:6662:123778,C=CC[C@@H](C(=O)NC1(COC)CCC(F)(F)CC1)n1cc(Cn2nc(-c3cccnc3)c3c2CCC3)nn1,PROIMLHRQWXBGI-QHCPKHFHSA-N
30137
+ rxn:3:60638:6404:105641,Cc1cc(-n2cc(-c3cnc(N4CCCN(C)CC4)nc3)nn2)ccc1C(=O)Nc1ccc(S(=O)(=O)OC2CCCC2)cc1,IUQZLXOOAKYFQV-UHFFFAOYSA-N
30138
+ rxn:3:60638:6404:134327,Cc1cc(-n2cc(-c3cnc(N4CCCN(C)CC4)nc3)nn2)ccc1C(=O)Nc1ccc(S(=O)(=O)C2CCCC2)cc1,CRFDVFSOFFAFHO-UHFFFAOYSA-N
30139
+ rxn:3:61620:35117:68267,C=C(C)c1cn(CCOc2cccc(C(=O)NC3(CCOC)CCC(F)(F)CC3)c2)nn1,QTSMPNVDWMABKL-UHFFFAOYSA-N
30140
+ rxn:3:61917:24206:131041,CC(c1cn([C@@H](COC(C)(C)C)C(=O)NC2CCc3cscc3C2)nn1)N1CCC(F)(F)CC1,HIBKDFUYIUZXEW-IOYBJCICSA-N
30141
+ rxn:3:61917:8620:117948,CN(C)C1(c2cn([C@@H](COC(C)(C)C)C(=O)NC3C4CC5CC(C4)CC3C5)nn2)CCC(F)(F)CC1,ZWAMNGFBOKJCLN-UVFITVQJSA-N
30142
+ rxn:3:61926:8620:125860,CN(C)C1(c2cn([C@H](COC(C)(C)C)C(=O)NC3CC4CCCC3C4)nn2)CCC(F)(F)CC1,RHGQJUIQGOGOJN-YSFGRKDWSA-N
30143
+ rxn:3:61926:8620:83692,CN(C)C1(c2cn([C@H](COC(C)(C)C)C(=O)NC3C4CCCC3CC4)nn2)CCC(F)(F)CC1,WRYFHURSAFKTBY-MBEFBZSESA-N
30144
+ rxn:3:62154:27942:69509,CCOC1(CNC(=O)[C@H](C)n2cc(-c3cnccc3N(C)C)nn2)CCC(F)(F)CC1,LWVUKDIQSDWRGK-HNNXBMFYSA-N
30145
+ rxn:3:62284:29454:84513,CC(C)C[C@@H](C(=O)NC1C2CC(F)(F)CC21)n1cc(C[N+]23CN4CN(CN(C4)C2)C3)nn1,NHVMPZFFMQFKBW-VVXOGMOBSA-O
30146
+ rxn:3:62323:27942:68267,COCCC1(NC(=O)C(C)Cn2cc(-c3cnccc3N(C)C)nn2)CCC(F)(F)CC1,GMTQGOGZVGNYLD-UHFFFAOYSA-N
30147
+ rxn:3:62466:15487:151783,O=C(Nc1ccc(OS(=O)(=O)F)c2ccccc12)C1CCC(n2cc(-c3cn(C4CCCC4)nc3C3CCCC3)nn2)C2CCC12,MXLZWZCFXFVTNQ-UHFFFAOYSA-N
30148
+ rxn:3:62466:15501:83860,CCC(C)n1cc(-c2cn(C3CCC(C(=O)Nc4cccc(OS(=O)(=O)F)c4)C4CCC43)nn2)c(C2CCCC2)n1,WQFWMMHRAYJLHU-UHFFFAOYSA-N
30149
+ rxn:3:62466:15668:92547,CC(C)n1cc(-c2cn(C3CCC(C(=O)Nc4ccc(OS(=O)(=O)F)cc4)C4CCC43)nn2)c(C2CCCCC2)n1,XDUJFYVZSTVDLF-UHFFFAOYSA-N
30150
+ rxn:3:62466:17669:81597,CC(C)Cc1cc(-c2cn(C3CCC(C(=O)NC(F)(F)c4ccccc4)C4CCC43)nn2)nn1C1CCCCC1,ZMKCGMSSMXSFLM-UHFFFAOYSA-N
30151
+ rxn:3:62466:17722:114260,CC(C)n1nc(-c2cn(C3CCC(C(=O)Nc4ccc(S(=O)(=O)F)cc4)C4CCC43)nn2)cc1C1CCCCC1,HNVBYXQSDHLVSF-UHFFFAOYSA-N
30152
+ rxn:3:62466:17722:82252,CC(C)n1nc(-c2cn(C3CCC(C(=O)Nc4ccccc4S(=O)(=O)F)C4CCC43)nn2)cc1C1CCCCC1,FOVACTPSXYWHKO-UHFFFAOYSA-N
30153
+ rxn:3:62466:17879:151783,O=C(Nc1ccc(OS(=O)(=O)F)c2ccccc12)C1CCC(n2cc(-c3nccn3C3CCSC3)nn2)C2CCC12,YNDRIMOANLUHHJ-UHFFFAOYSA-N
30154
+ rxn:3:62466:17879:151955,O=C(Nc1ccc2ccc(OS(=O)(=O)F)cc2c1)C1CCC(n2cc(-c3nccn3C3CCSC3)nn2)C2CCC12,HPDPPZWYWRUXFH-UHFFFAOYSA-N
30155
+ rxn:3:62466:17986:151783,O=C(Nc1ccc(OS(=O)(=O)F)c2ccccc12)C1CCC(n2cc(-c3c4c(nn3C3CCCCC3)CSC4)nn2)C2CCC12,DCCGNRHDHWGQFC-UHFFFAOYSA-N
30156
+ rxn:3:62466:17986:83860,O=C(Nc1cccc(OS(=O)(=O)F)c1)C1CCC(n2cc(-c3c4c(nn3C3CCCCC3)CSC4)nn2)C2CCC12,ZOKPVMLKEAEMTR-UHFFFAOYSA-N
30157
+ rxn:3:62466:18013:151783,O=C(Nc1ccc(OS(=O)(=O)F)c2ccccc12)C1CCC(n2cc(-c3nn(C4CCCCC4)c4c3CCCC4)nn2)C2CCC12,AAZJHDOPISBHER-UHFFFAOYSA-N
30158
+ rxn:3:62466:18013:151955,O=C(Nc1ccc2ccc(OS(=O)(=O)F)cc2c1)C1CCC(n2cc(-c3nn(C4CCCCC4)c4c3CCCC4)nn2)C2CCC12,ALIICBOTPUUXEP-UHFFFAOYSA-N
30159
+ rxn:3:62466:18013:158384,O=C(Nc1ccc2cc(OS(=O)(=O)F)ccc2c1)C1CCC(n2cc(-c3nn(C4CCCCC4)c4c3CCCC4)nn2)C2CCC12,BCBPRDQSOGMFIF-UHFFFAOYSA-N
30160
+ rxn:3:62466:18013:83860,O=C(Nc1cccc(OS(=O)(=O)F)c1)C1CCC(n2cc(-c3nn(C4CCCCC4)c4c3CCCC4)nn2)C2CCC12,QZKQVDHUTGJKCL-UHFFFAOYSA-N
30161
+ rxn:3:62466:18024:83860,O=C(Nc1cccc(OS(=O)(=O)F)c1)C1CCC(n2cc(-c3c4c(nn3C3CCCSC3)CCC4)nn2)C2CCC12,RTWQUXPYQLJHAK-UHFFFAOYSA-N
30162
+ rxn:3:62466:18030:92547,O=C(Nc1ccc(OS(=O)(=O)F)cc1)C1CCC(n2cc(-c3c4c(nn3C3CCCCC3)CCCC4)nn2)C2CCC12,XYTPOWHFRWNPJI-UHFFFAOYSA-N
30163
+ rxn:3:62466:18591:151955,O=C(Nc1ccc2ccc(OS(=O)(=O)F)cc2c1)C1CCC(n2cc(-c3nn(C4CCCCC4)cc3C3CCC3)nn2)C2CCC12,IJSGURPXCIHQDX-UHFFFAOYSA-N
30164
+ rxn:3:62466:18593:92547,O=C(Nc1ccc(OS(=O)(=O)F)cc1)C1CCC(n2cc(-c3nn(C4CCSCC4)cc3C3CCC3)nn2)C2CCC12,KXMZWEAPBURQDX-UHFFFAOYSA-N
30165
+ rxn:3:62466:23160:158384,O=C(Nc1ccc2cc(OS(=O)(=O)F)ccc2c1)C1CCC(n2cc(C3CCN(C4CCC4)C3)nn2)C2CCC12,QNGQFSKFWWMOQN-UHFFFAOYSA-N
30166
+ rxn:3:62466:23827:84303,CC(NC(=O)C1CCC(n2cc(C3(n4ccnc4)CCCC3)nn2)C2CCC12)c1ccc(S(=O)(=O)F)cc1,OXAJVICHBONTSZ-UHFFFAOYSA-N
30167
+ rxn:3:62466:24209:151955,CC(c1cn(C2CCC(C(=O)Nc3ccc4ccc(OS(=O)(=O)F)cc4c3)C3CCC32)nn1)N1CCC(F)CC1,GSOHLSREYBBMGH-UHFFFAOYSA-N
30168
+ rxn:3:62466:39480:151955,CC(C)C1CCC(c2cn(C3CCC(C(=O)Nc4ccc5ccc(OS(=O)(=O)F)cc5c4)C4CCC43)nn2)CC1,UNANITPOAQOVAG-UHFFFAOYSA-N
30169
+ rxn:3:62466:6118:84946,CC(C)Cn1ncc(-c2cn(C3CCC(C(=O)NCc4ccc(OS(=O)(=O)F)cc4)C4CCC43)nn2)c1C1CCCCC1,IXTOSUKANVMXSK-UHFFFAOYSA-N
30170
+ rxn:3:62466:6120:118204,CC(C)n1ncc(-c2cn(C3CCC(C(=O)Nc4cccc(S(=O)(=O)F)c4)C4CCC43)nn2)c1C1CCCCC1,JRWRXVUQHXPRMU-UHFFFAOYSA-N
30171
+ rxn:3:62466:6881:68267,COCCC1(NC(=O)C2CCC(n3cc(Cn4nc(-c5cccnc5)cc4C)nn3)C3CCC23)CCC(F)(F)CC1,WRYLUEPHWADQCK-UHFFFAOYSA-N
30172
+ rxn:3:62466:7761:151783,CC1(c2cn(C3CCC(C(=O)Nc4ccc(OS(=O)(=O)F)c5ccccc45)C4CCC43)nn2)CCCN1C1CC1,OEKJUJYPDNYJRG-UHFFFAOYSA-N
30173
+ rxn:3:62722:28706:140524,CCC(C(=O)Nc1cc2c(cc1OC)OCCCO2)N1CC(Cn2cc(-c3cccnc3N3CCC(F)(F)C3)nn2)CC1=O,VOCQGFFSWTYLLO-UHFFFAOYSA-N
30174
+ rxn:3:62722:28706:81278,CCC(C(=O)NCc1cc2c(cc1OC)OCCCO2)N1CC(Cn2cc(-c3cccnc3N3CCC(F)(F)C3)nn2)CC1=O,NYACNGFMVSEWCV-UHFFFAOYSA-N
30175
+ rxn:3:62772:7049:134203,C[Si]1(C)CCC(NC(=O)C(c2ccc(F)cc2F)N2CC(Cn3cc(-c4cccnc4N4CCCCCC4)nn3)CC2=O)C1,ZGURWBMJOGRRLJ-UHFFFAOYSA-N
30176
+ rxn:3:62772:7049:73487,C[Si](C)(C)C1CC(NC(=O)C(c2ccc(F)cc2F)N2CC(Cn3cc(-c4cccnc4N4CCCCCC4)nn3)CC2=O)C1,WWUMLAQNKHEUDG-UHFFFAOYSA-N
30177
+ rxn:3:62779:7049:105607,COc1coc(NC(=O)C(c2cccc(F)c2F)N2CC(Cn3cc(-c4cccnc4N4CCCCCC4)nn3)CC2=O)c1,GQAHIHXTLQAUIJ-UHFFFAOYSA-N
30178
+ rxn:3:62779:7049:134203,C[Si]1(C)CCC(NC(=O)C(c2cccc(F)c2F)N2CC(Cn3cc(-c4cccnc4N4CCCCCC4)nn3)CC2=O)C1,UCXXBRIRPUGMTL-UHFFFAOYSA-N
30179
+ rxn:3:62779:7049:73487,C[Si](C)(C)C1CC(NC(=O)C(c2cccc(F)c2F)N2CC(Cn3cc(-c4cccnc4N4CCCCCC4)nn3)CC2=O)C1,DAQXEZYDTBVFQW-UHFFFAOYSA-N
30180
+ rxn:3:62784:28386:83860,CC1=CC(C)C(c2cn(CC3CC(=O)N(C(C(=O)Nc4cccc(OS(=O)(=O)F)c4)C4CCCCC4)C3)nn2)CC1,MVISEMHMFQCOFI-UHFFFAOYSA-N
30181
+ rxn:3:62824:23798:119311,CC(C)(C)[Si](C)(C)ONC(=O)[C@@H](C1=CCC=CC1)N1CC(Cn2cc(C3(n4cccn4)CCC3)nn2)CC1=O,BKSRNRFRHOXPEY-UIDYPRJRSA-N
30182
+ rxn:3:62824:23826:119311,CC(C)(C)[Si](C)(C)ONC(=O)[C@@H](C1=CCC=CC1)N1CC(Cn2cc(C3(n4ccnc4)CCC3)nn2)CC1=O,KCXALKJLZXLJJK-UIDYPRJRSA-N
30183
+ rxn:3:62824:23827:119311,CC(C)(C)[Si](C)(C)ONC(=O)[C@@H](C1=CCC=CC1)N1CC(Cn2cc(C3(n4ccnc4)CCCC3)nn2)CC1=O,PYEJYHIHSZRMAV-ZWAGFTRDSA-N
30184
+ rxn:3:62824:29454:74562,CCC(NC(=O)[C@@H](C1=CCC=CC1)N1CC(Cn2cc(C[N+]34CN5CN(CN(C5)C3)C4)nn2)CC1=O)OC,UKZXKNXUCXGKQR-BNVTUTKDSA-O
30185
+ rxn:3:62824:35117:109752,C=C(C)c1cn(CC2CC(=O)N([C@@H](C(=O)NCC(OC)C3CC(F)(F)C3)C3=CCC=CC3)C2)nn1,OEQRPVNKIRWGPX-MUEFNIMKSA-N
30186
+ rxn:3:62824:38603:119311,CC(C)(C)[Si](C)(C)ONC(=O)[C@@H](C1=CCC=CC1)N1CC(Cn2cc(C3(c4ccccn4)CCC3)nn2)CC1=O,GUXUSXHKZFSZKH-RZIURPKCSA-N
30187
+ rxn:3:62824:38604:119311,CC(C)(C)[Si](C)(C)ONC(=O)[C@@H](C1=CCC=CC1)N1CC(Cn2cc(C3(c4ccccn4)CCCC3)nn2)CC1=O,XWOCYRJPPOBIFH-GBAZGAGXSA-N
30188
+ rxn:3:62824:6402:112976,C[Si](C)(C)ONC(=O)[C@@H](C1=CCC=CC1)N1CC(Cn2cc(-c3cnc(N4CCCCCC4)nc3)nn2)CC1=O,QXZCTUOGAWERMC-ZTDHTWSHSA-N
30189
+ rxn:3:62829:7075:116323,CN1CCN(c2ncccc2-c2cn(CC3CC(=O)N([C@H](C(=O)Nc4ccc(S(=O)(=O)[O-])cc4)C4CCCCC4)C3)nn2)CC1,GHDIZVTZZAVCRE-JKDDQTOVSA-M
30190
+ rxn:3:6382:59852:120322,CN(C)c1ccnc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCC5(CS(=O)(=O)F)CC5)C4)C3)nn2)n1,KLDLCAYIKDFDFB-KUBVQFIISA-N
30191
+ rxn:3:63963:28592:81017,C[Si](C)(C)OCCNC(=O)C1(N2CC(Cn3cc(C4(c5ccncc5)CCCC4)nn3)CC2=O)CCCC1,ZTDBBAHAVBKJGB-UHFFFAOYSA-N
30192
+ rxn:3:63963:28794:108690,COCONC(=O)C1(N2CC(Cn3cc(-c4cccc(C5C(C#N)C5(F)F)c4)nn3)CC2=O)CCCC1,OWHNKLFOVADAME-UHFFFAOYSA-N
30193
+ rxn:3:63963:5477:121904,COC(CNC(=O)C1(N2CC(Cn3cc(-c4cnn(C5CC5(F)F)c4)nn3)CC2=O)CCCC1)c1ccsc1C,JJEIPFFUPLPEDN-UHFFFAOYSA-N
30194
+ rxn:3:63963:5477:73149,C[Si](C)(C)CNC(=O)C1(N2CC(Cn3cc(-c4cnn(C5CC5(F)F)c4)nn3)CC2=O)CCCC1,UCKWYIRZYHLJJC-UHFFFAOYSA-N
30195
+ rxn:3:63963:5477:89401,COC[C@@H](NC(=O)C1(N2CC(Cn3cc(-c4cnn(C5CC5(F)F)c4)nn3)CC2=O)CCCC1)c1ccccc1C,VZYMZLXECPPHBX-FMGHMSBISA-N
30196
+ rxn:3:63963:5477:91224,COC[C@H](NC(=O)C1(N2CC(Cn3cc(-c4cnn(C5CC5(F)F)c4)nn3)CC2=O)CCCC1)c1ccccc1C,VZYMZLXECPPHBX-SILAFFCESA-N
30197
+ rxn:3:63963:6402:146278,O=C1CC(Cn2cc(-c3cnc(N4CCCCCC4)nc3)nn2)CN1C1(C(=O)Nc2ccc3cc(S(=O)(=O)[O-])ccc3c2)CCCC1,ZUWQGIGKCGOFRX-UHFFFAOYSA-M
30198
+ rxn:3:63963:6402:168103,O=C1CC(Cn2cc(-c3cnc(N4CCCCCC4)nc3)nn2)CN1C1(C(=O)Nc2ccc3ccc(S(=O)(=O)[O-])cc3c2)CCCC1,ZFJQGIPSZIZBQF-UHFFFAOYSA-M
30199
+ rxn:3:63966:28706:121904,COC(CNC(=O)C1(N2CC(Cn3cc(-c4cccnc4N4CCC(F)(F)C4)nn3)CC2=O)CCCCC1)c1ccsc1C,LYNDKEINDWZKEA-UHFFFAOYSA-N
30200
+ rxn:3:63966:28706:141741,COC(CNC(=O)C1(N2CC(Cn3cc(-c4cccnc4N4CCC(F)(F)C4)nn3)CC2=O)CCCCC1)c1sccc1C,HHHBAWCKPSOPBV-UHFFFAOYSA-N
30201
+ rxn:3:63966:28707:121904,COC(CNC(=O)C1(N2CC(Cn3cc(-c4cccnc4N4CC(F)(F)C4)nn3)CC2=O)CCCCC1)c1ccsc1C,GKYRXCYTLIYPBJ-UHFFFAOYSA-N
30202
+ rxn:3:63966:28707:141741,COC(CNC(=O)C1(N2CC(Cn3cc(-c4cccnc4N4CC(F)(F)C4)nn3)CC2=O)CCCCC1)c1sccc1C,UQCPGXDYJQDSBE-UHFFFAOYSA-N
30203
+ rxn:3:63966:5477:141741,COC(CNC(=O)C1(N2CC(Cn3cc(-c4cnn(C5CC5(F)F)c4)nn3)CC2=O)CCCCC1)c1sccc1C,QXSYRWXQHRMWNJ-UHFFFAOYSA-N
30204
+ rxn:3:63966:6396:146278,O=C1CC(Cn2cc(-c3cnc(N4CCCC4)nc3)nn2)CN1C1(C(=O)Nc2ccc3cc(S(=O)(=O)[O-])ccc3c2)CCCCC1,UEJKLAZCWUMDLU-UHFFFAOYSA-M
30205
+ rxn:3:63966:6396:168103,O=C1CC(Cn2cc(-c3cnc(N4CCCC4)nc3)nn2)CN1C1(C(=O)Nc2ccc3ccc(S(=O)(=O)[O-])cc3c2)CCCCC1,VAHUDAIQMGFKAE-UHFFFAOYSA-M
30206
+ rxn:3:63966:6397:146278,O=C1CC(Cn2cc(-c3cnc(N4CCCCC4)nc3)nn2)CN1C1(C(=O)Nc2ccc3cc(S(=O)(=O)[O-])ccc3c2)CCCCC1,PWJKTGLSFRVRKQ-UHFFFAOYSA-M
30207
+ rxn:3:63966:6397:168103,O=C1CC(Cn2cc(-c3cnc(N4CCCCC4)nc3)nn2)CN1C1(C(=O)Nc2ccc3ccc(S(=O)(=O)[O-])cc3c2)CCCCC1,GZLPVQDIILPWFL-UHFFFAOYSA-M
30208
+ rxn:3:63966:6402:150457,O=C1CC(Cn2cc(-c3cnc(N4CCCCCC4)nc3)nn2)CN1C1(C(=O)Nc2ccc(S(=O)(=O)[O-])c3ccccc23)CCCCC1,GFKCCIMANHIMQT-UHFFFAOYSA-M
30209
+ rxn:3:64276:7049:84946,O=C1CC(Cn2cc(-c3cccnc3N3CCCCCC3)nn2)CN1[C@H]1CC[C@@H](C(=O)NCc2ccc(OS(=O)(=O)F)cc2)CC1,AZGUXFPRRAIGKA-NXMIGULDSA-N
30210
+ rxn:3:64954:29726:151783,O=C(Nc1ccc(OS(=O)(=O)F)c2ccccc12)c1cnc(N2CC(Cn3cc(C4=CCCCCCCCCCC4)nn3)CC2=O)cn1,BUIXCCKUSXYPJG-UHFFFAOYSA-N
30211
+ rxn:3:6504:59852:127917,C=Cc1cnn(Cc2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCC(F)(F)OC)C4)C3)nn2)c1,IMVVFHOSBPTIRX-RIBPFEIKSA-N
30212
+ rxn:3:82:62824:73149,CC(F)(c1cn(CC2CC(=O)N([C@@H](C(=O)NC[Si](C)(C)C)C3=CCC=CC3)C2)nn1)C1CCC1,DWNXJIMWYXZLRB-ZOQSAPLSSA-N