urdof7 commited on
Commit
cb0af3c
·
verified ·
1 Parent(s): 2f56293

Added 200 molecules from epoch 17579 for Q92769

Browse files
Files changed (1) hide show
  1. Q92769_molecules.csv +200 -0
Q92769_molecules.csv CHANGED
@@ -31714,3 +31714,203 @@ rxn:3:8:49499:85571,CCc1cc(OS(=O)(=O)F)ccc1NC(=O)[C@H]1C[C@H](Cn2cc(-c3ccc(N4CCC
31714
  rxn:3:8607:44516:124826,CN(C)C(c1cn(CCC#Cc2cccc(C(=O)NC3CC(C)(F)C3)n2)nn1)C1CC1,IKRMIDBGXBGTHH-UHFFFAOYSA-N
31715
  rxn:3:8615:40919:127434,CCC(c1cn(CC=Cc2cc(C(=O)NCC3(OC)COC3)c(F)cn2)nn1)N(C)C,ZRUVLNMOXQWJQU-UHFFFAOYSA-N
31716
  rxn:3:8620:48005:84903,CCCOc1c(C)cc(NC(=O)c2sccc2-n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cc1C,JJEDWCBANSXPGR-UHFFFAOYSA-N
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
31714
  rxn:3:8607:44516:124826,CN(C)C(c1cn(CCC#Cc2cccc(C(=O)NC3CC(C)(F)C3)n2)nn1)C1CC1,IKRMIDBGXBGTHH-UHFFFAOYSA-N
31715
  rxn:3:8615:40919:127434,CCC(c1cn(CC=Cc2cc(C(=O)NCC3(OC)COC3)c(F)cn2)nn1)N(C)C,ZRUVLNMOXQWJQU-UHFFFAOYSA-N
31716
  rxn:3:8620:48005:84903,CCCOc1c(C)cc(NC(=O)c2sccc2-n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cc1C,JJEDWCBANSXPGR-UHFFFAOYSA-N
31717
+ rxn:3:11519:62819:125683,C=C(C)C[N+](C)(C)Cc1cn(Cc2ccc(C(=O)NC3CC4(CCC4(F)F)C3)cn2)nn1,HWTCLTNJAKBYMW-UHFFFAOYSA-O
31718
+ rxn:3:11519:64509:105940,C=C(C)C[N+](C)(C)Cc1cn(-c2cncc(C(=O)NCC3CC(F)(F)C34CCC4)c2)nn1,XEFKCTBZJVNCNV-UHFFFAOYSA-O
31719
+ rxn:3:11519:64509:139136,C=C(C)C[N+](C)(C)Cc1cn(-c2cncc(C(=O)NC3CC34CCC(F)(F)CC4)c2)nn1,ZQCQVDDEMSWNCJ-UHFFFAOYSA-O
31720
+ rxn:3:11519:64509:94773,C=C(C)C[N+](C)(C)Cc1cn(-c2cncc(C(=O)N[C@H]3C[C@@]4(CCC4(F)F)C3)c2)nn1,ZSQJTMWPIVOFCF-CYWCHRQTSA-O
31721
+ rxn:3:11519:64509:96700,C=C(C)C[N+](C)(C)Cc1cn(-c2cncc(C(=O)NC3CC4(C3)CC(F)(F)C4)c2)nn1,FPVBAUDTTBNICS-UHFFFAOYSA-O
31722
+ rxn:3:11684:49937:80808,CCCCc1cn(CC2C(c3cn[nH]c3C(=O)NCC3(OC)CCC3)C2(F)F)nn1,XPDPFMKKINKTSU-UHFFFAOYSA-N
31723
+ rxn:3:11707:42881:125767,C=CCn1cc(-c2cn(CC#Cc3ccc(C(=O)NC4CC4C4CCCCCC4)c(F)c3)nn2)cn1,XFKPHCQJPUVZEK-UHFFFAOYSA-N
31724
+ rxn:3:11762:43044:69859,CC(C)CN1CCCC1c1cn(CC#Cc2nccc(C(=O)N[C@H]3CC[Se]C3)c2F)nn1,AHIDCRKKIWLOMP-PBVYKCSPSA-N
31725
+ rxn:3:14351:60038:83860,N#CC12CC(c3cn(C4CCCC(C(=O)Nc5cccc(OS(=O)(=O)F)c5)C4)nn3)(C1)C2,RGVMAOBTLIUWBB-UHFFFAOYSA-N
31726
+ rxn:3:15488:43417:83860,Cn1cc(-c2cn(C3C=CCC(C(=O)Nc4cccc(OS(=O)(=O)F)c4)C3)nn2)c(C2CCCC2)n1,CUANUWLQMJLENG-UHFFFAOYSA-N
31727
+ rxn:3:16799:45123:121390,CCc1c(-c2cn(-c3ccc(OC(C)C(=O)NC4C[C@H](OC)[C@@H](OC)C4)cc3)nn2)cnn1C1CC1,NYLZAHJFPSKFJH-MRWMTASISA-N
31728
+ rxn:3:16977:64902:130089,CCn1ncc(-c2cn(CC3CC(=O)N(c4ccncc4C(=O)NCCS(=O)(=O)[O-])C3)nn2)c1C1CCCCC1,OMGFLGFAALVWCJ-UHFFFAOYSA-M
31729
+ rxn:3:1858:65592:100874,COC1(CNC(=O)Cc2nnc(N3CC(Cn4cc(-c5cnc6cccnc6c5)nn4)CC3=O)[nH]2)CS(=O)(=O)C1,ABKQKJXZULAUNX-UHFFFAOYSA-N
31730
+ rxn:3:1890:64740:95622,CSc1nccc(-c2cn(CC3CC(=O)N(c4ccc(C(=O)NOC5CCS(=O)(=O)C5)nn4)C3)nn2)n1,BEZIYMHJXXYLJV-UHFFFAOYSA-N
31731
+ rxn:3:1911:49127:130458,C=CCN(C)Cc1cn(CC(OCC)C(=O)NC2CC(F)(F)C23CCC3)nn1,GNTPIIVSXFCWFD-UHFFFAOYSA-N
31732
+ rxn:3:23143:42180:82322,CCN1CC(c2cn(CC#Cc3ccc(C(=O)NCC4(OC)CC(F)(F)C4)o3)nn2)C1,UNKAQNYYSLIHOY-UHFFFAOYSA-N
31733
+ rxn:3:23159:43044:69859,CC(C)N1CCC(c2cn(CC#Cc3nccc(C(=O)N[C@H]4CC[Se]C4)c3F)nn2)C1,ADMZJPYCCFCMIY-DJNXLDHESA-N
31734
+ rxn:3:23188:55763:112976,C[Si](C)(C)ONC(=O)c1ncc(C2CC2Cn2cc(CC3(C#N)CC(F)(F)C3)nn2)cn1,YDJTZVHYAKLVTK-UHFFFAOYSA-N
31735
+ rxn:3:23731:55888:100874,COC1(CNC(=O)c2ccncc2C2CC2Cn2cc([C@H]3C[C@H](n4ccnn4)C3)nn2)CS(=O)(=O)C1,KZFLDHLEQXBNAK-VRLLJRRXSA-N
31736
+ rxn:3:23732:44518:100874,COC1(CNC(=O)c2cccnc2C#CCCn2cc([C@H]3C[C@@H](n4ccnn4)C3)nn2)CS(=O)(=O)C1,HGHZHCOFITZWKL-HDICACEKSA-N
31737
+ rxn:3:23732:44521:100874,COC1(CNC(=O)c2ccncc2C#CCCn2cc([C@H]3C[C@@H](n4ccnn4)C3)nn2)CS(=O)(=O)C1,LHGCQFXVUKQMTF-KDURUIRLSA-N
31738
+ rxn:3:23732:44703:100874,COC1(CNC(=O)c2ccc(F)c(C#CCCn3cc([C@H]4C[C@@H](n5ccnn5)C4)nn3)c2)CS(=O)(=O)C1,BWQZMFZATSHEBS-BGYRXZFFSA-N
31739
+ rxn:3:23732:58104:100874,COC1(CNC(=O)c2ccc(F)c(CCCn3cc([C@H]4C[C@@H](n5ccnn5)C4)nn3)c2)CS(=O)(=O)C1,JRNIHAAJPAEHDL-KDURUIRLSA-N
31740
+ rxn:3:23799:42987:117699,C[C@@H](C(=O)NCCCCS(=O)(=O)F)n1cc(C#CCn2cc(C3(n4cccn4)CCCC3)nn2)cn1,OSQREWJFFPUILV-IBGZPJMESA-N
31741
+ rxn:3:23799:42987:134099,C[C@@H](C(=O)NCCCS(=O)(=O)F)n1cc(C#CCn2cc(C3(n4cccn4)CCCC3)nn2)cn1,TXJQXDFDOFFDKK-SFHVURJKSA-N
31742
+ rxn:3:23808:43242:101404,CSc1ncc(C#CCn2cc(C3(n4cncn4)CCCC3)nn2)c(C(=O)NCCCS(=O)(=O)[O-])n1,SUZWXFPVMPXLGK-UHFFFAOYSA-M
31743
+ rxn:3:23893:56161:83860,Cc1ccc(C(=O)Nc2cccc(OS(=O)(=O)F)c2)cc1C1CC1Cn1cc(C2CCN3CCCC23)nn1,AUDXKDWEKWPHJN-UHFFFAOYSA-N
31744
+ rxn:3:28143:59446:161132,Cc1cc(C)c2c(c1)-c1c(C)cccc1C2NC(=O)[C@H]1C[C@@H](n2cc([C@H]3CC[C@@H](N(C)C)CC3)nn2)C1,NZQRQABCCGNRON-JUARNZAOSA-N
31745
+ rxn:3:28204:42567:117699,C=C1CN2CCCC2(c2cn(CC#Cc3cnc(C(=O)NCCCCS(=O)(=O)F)nc3)nn2)C1,CPFNOKZAYUUHAY-UHFFFAOYSA-N
31746
+ rxn:3:31769:42683:91945,CO[Si](C)(C)CCCNC(=O)c1ccnc(C#CCn2cc(C3=CCC(F)(F)CC3)nn2)c1,PUMYITLBTQZLHV-UHFFFAOYSA-N
31747
+ rxn:3:31769:44520:129658,CC(C)[Si](C)(C)NC(=O)c1cc(C#CCCn2cc(C3=CCC(F)(F)CC3)nn2)ccn1,BXCUKVRQEKMIOI-UHFFFAOYSA-N
31748
+ rxn:3:31769:53780:107177,C[Si](C)(C)CCCNC(=O)c1ncccc1OCCn1cc(C2=CCC(F)(F)CC2)nn1,IHSNLKPIQGYDHD-UHFFFAOYSA-N
31749
+ rxn:3:31814:48005:89216,CCOC(CNC(=O)c1sccc1-n1cc(C2(CN(C)C)CC2)nn1)C1CC(F)(F)C1,DMQBFYGVTLZBCR-UHFFFAOYSA-N
31750
+ rxn:3:32083:44003:82322,C=C1CC(c2cn(CCC#Cc3sccc3C(=O)NCC3(OC)CC(F)(F)C3)nn2)C1,CJSRYRKQRGOETQ-UHFFFAOYSA-N
31751
+ rxn:3:32083:44414:120322,C=C1CC(c2cn(CCC#Cc3cnc(C(=O)NCC4(CS(=O)(=O)F)CC4)nc3)nn2)C1,PEEULANVKSFQRR-UHFFFAOYSA-N
31752
+ rxn:3:32128:42987:124826,CCC(c1cn(CC#Cc2cnn([C@@H](C)C(=O)NC3CC(C)(F)C3)c2)nn1)C1CC1,GJIOYDFCMYXZHP-XHTNARFASA-N
31753
+ rxn:3:32271:49156:107126,COCC(C(=O)N[C@@H](c1cc(OC)c2c(c1)OCO2)C1CCC1)n1cc(-c2cc3nc(C4CC4)cn3cc2F)nn1,PADXHLOWCACBGK-IQHZPMLTSA-N
31754
+ rxn:3:32271:49156:71853,COCC(C(=O)N[C@H](c1cc(OC)c2c(c1)OCO2)C1CC1)n1cc(-c2cc3nc(C4CC4)cn3cc2F)nn1,MBTPZUCLKRXFJU-XGCAABAXSA-N
31755
+ rxn:3:32271:49156:81841,COCC(C(=O)N[C@@H](c1cc(OC)c2c(c1)OCO2)C1CC1)n1cc(-c2cc3nc(C4CC4)cn3cc2F)nn1,MBTPZUCLKRXFJU-ZWAGFTRDSA-N
31756
+ rxn:3:3694:59937:70683,COCc1cc(OS(=O)(=O)F)ccc1NC(=O)C12CCC(n3cc(-c4cnn(C5CC5)c4)nn3)C1C2,RUTQNHAEZBXWSP-UHFFFAOYSA-N
31757
+ rxn:3:37650:59446:111610,O=C(NC1(COS(=O)(=O)[O-])CCCC1)[C@H]1C[C@@H](n2cc(CCSc3ncc4nccnc4n3)nn2)C1,MSJDHDOPJCUSOM-FZNQNYSPSA-M
31758
+ rxn:3:37650:59446:133768,CS(=O)(=O)CC1(CNC(=O)[C@H]2C[C@@H](n3cc(CCSc4ncc5nccnc5n4)nn3)C2)CC(F)(F)C1,YAZJXJRWVUULOS-FZNQNYSPSA-N
31759
+ rxn:3:37650:62323:78419,CC(Cn1cc(CCSc2ncc3nccnc3n2)nn1)C(=O)NCC(C)(C)C1CCS(=O)(=O)C1,UUERMTDCOZHCMR-UHFFFAOYSA-N
31760
+ rxn:3:37650:64208:109946,COC1(CNC(=O)CC(C)(C)n2cc(CCSc3ncc4nccnc4n3)nn2)CCS(=O)(=O)C1,AJJFSJJHVYAFIW-UHFFFAOYSA-N
31761
+ rxn:3:38152:49937:121994,CCOC1(NC(=O)c2[nH]ncc2C2C(Cn3cc(C4(N(C)C)CC4)nn3)C2(F)F)CC1,BIRGEFGKFOYFDL-UHFFFAOYSA-N
31762
+ rxn:3:38152:49937:133301,CCC1(NC(=O)c2[nH]ncc2C2C(Cn3cc(C4(N(C)C)CC4)nn3)C2(F)F)CC1,CBDAXPMZPFVSNI-UHFFFAOYSA-N
31763
+ rxn:3:38152:56298:138600,CCC1(NC(=O)c2cc(C3CC3Cn3cc(C4(N(C)C)CC4)nn3)ncc2F)CC(F)(F)C1,PCHXBQPQUJFVOE-UHFFFAOYSA-N
31764
+ rxn:3:38152:57885:96721,CC(NC(=O)c1ccnc(CCCn2cc(C3(N(C)C)CC3)nn2)c1)C1CC(F)(F)C1,OOOOEEJZJXMNTN-UHFFFAOYSA-N
31765
+ rxn:3:38152:58230:138600,CCC1(NC(=O)c2ccnc(CCCn3cc(C4(N(C)C)CC4)nn3)c2F)CC(F)(F)C1,ZFJBGCDXXXSJNJ-UHFFFAOYSA-N
31766
+ rxn:3:38287:59852:134099,O=C(NCCCS(=O)(=O)F)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4nccn5cncc45)nn3)C2)CCO1,GLUJFRMQEXAVGF-LGJCEAAXSA-N
31767
+ rxn:3:38287:65390:111610,O=C(Cn1cc(N2CC(Cn3cc(-c4nccn5cncc45)nn3)CC2=O)cn1)NC1(COS(=O)(=O)[O-])CCCC1,ACNVTZLNHSDWRI-UHFFFAOYSA-M
31768
+ rxn:3:38287:65401:111610,O=C(NC1(COS(=O)(=O)[O-])CCCC1)c1cncc(N2CC(Cn3cc(-c4nccn5cncc45)nn3)CC2=O)n1,WOFKOEMLOLDMPD-UHFFFAOYSA-M
31769
+ rxn:3:38287:65512:109946,COC1(CNC(=O)c2cnc(N3CC(Cn4cc(-c5nccn6cncc56)nn4)CC3=O)o2)CCS(=O)(=O)C1,MUAWLPGUELKIDX-UHFFFAOYSA-N
31770
+ rxn:3:38287:65514:99561,CCOC1(CNC(=O)c2cnc(N3CC(Cn4cc(-c5nccn6cncc56)nn4)CC3=O)s2)CS(=O)(=O)C1,HHDHDPXLTCOENO-UHFFFAOYSA-N
31771
+ rxn:3:38287:65549:109946,COC1(CNC(=O)c2nccnc2N2CC(Cn3cc(-c4nccn5cncc45)nn3)CC2=O)CCS(=O)(=O)C1,ICPDPLCFBPHJHH-UHFFFAOYSA-N
31772
+ rxn:3:38287:65549:99561,CCOC1(CNC(=O)c2nccnc2N2CC(Cn3cc(-c4nccn5cncc45)nn3)CC2=O)CS(=O)(=O)C1,SUSGGSNHETWZLM-UHFFFAOYSA-N
31773
+ rxn:3:38306:65003:100874,COC1(CNC(=O)c2cncnc2N2CC(Cn3cc(-c4nccnc4F)nn3)CC2=O)CS(=O)(=O)C1,VTCRGLLRRVLLSS-UHFFFAOYSA-N
31774
+ rxn:3:38306:65549:100874,COC1(CNC(=O)c2nccnc2N2CC(Cn3cc(-c4nccnc4F)nn3)CC2=O)CS(=O)(=O)C1,TWVCKVROQXTLIK-UHFFFAOYSA-N
31775
+ rxn:3:38364:59852:121343,Cc1sc(S(=O)(=O)F)cc1NC(=O)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4cn5ccnc5cn4)nn3)C2)CCO1,RUUYYCQHVMZKGU-LJMNQJIDSA-N
31776
+ rxn:3:38364:59852:134099,O=C(NCCCS(=O)(=O)F)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4cn5ccnc5cn4)nn3)C2)CCO1,QDNROAKCPKDPJA-LGJCEAAXSA-N
31777
+ rxn:3:39288:64208:83031,CCN(C)Cc1cn(C(C)(C)CC(=O)NC2C(F)(F)C23CCC3)nn1,WNWJOYGKLFKQKH-UHFFFAOYSA-N
31778
+ rxn:3:39390:55883:95986,C=CCCCc1cn(CC2CC2c2cccc(C(=O)NC3CC(F)(C#CC)C3)n2)nn1,WBNZEMNDYCJADG-UHFFFAOYSA-N
31779
+ rxn:3:39781:52849:111610,Cc1ccnc(-c2cn(CCC3CC3c3nccc(C(=O)NC4(COS(=O)(=O)[O-])CCCC4)c3F)nn2)n1,MMRIQNKFWMKYEQ-UHFFFAOYSA-M
31780
+ rxn:3:40919:2259:68414,CCN1CCC(c2cn(CC=Cc3cc(C(=O)NOCCC4CC4)c(F)cn3)nn2)CC1,XIEGSBVZZLRWBC-UHFFFAOYSA-N
31781
+ rxn:3:40919:8620:66203,COc1ccc2c(c1)SCC(NC(=O)c1cc(C=CCn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)ncc1F)C2,LGLAPEFHZZYMKA-UHFFFAOYSA-N
31782
+ rxn:3:41109:5:86559,CCN(CC)c1ccc(-c2cn(CC=Cc3cc(OC)ccc3C(=O)NC3C(F)(F)C34CC4)nn2)nn1,ATBUIGUQHKCXTK-UHFFFAOYSA-N
31783
+ rxn:3:41110:8:86559,COc1ccc(C=CCn2cc(-c3ccc(N4CCCC4)nn3)nn2)c(C(=O)NC2C(F)(F)C23CC3)c1,LPZSUQGUZJZENC-UHFFFAOYSA-N
31784
+ rxn:3:42128:6404:66276,CN1CCCN(c2ncc(-c3cn(CC#Cc4ccsc4C(=O)NC[C@]45C[C@H]4CS(=O)(=O)C5)nn3)cn2)CC1,CDKUCRIHHFMPBM-LVXARBLLSA-N
31785
+ rxn:3:42567:7852:66394,CC(NC(=O)c1ncc(C#CCn2cc(C3(N(C)C)CCN(C)CC3)nn2)cn1)C1CC1(F)F,CJULZQPESBRIHU-UHFFFAOYSA-N
31786
+ rxn:3:42567:8620:66475,C[C@H]1CC[C@H](NC(=O)c2ncc(C#CCn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)cn2)C1,RONRVYAROFYHTI-HKUYNNGSSA-N
31787
+ rxn:3:42567:8620:66990,CCOC1CC1NC(=O)c1ncc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1,LUHFWYKDPSPGOH-UHFFFAOYSA-N
31788
+ rxn:3:42567:8620:69372,CC1CC(NC(=O)c2ncc(C#CCn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)cn2)CC(C)S1,FOHCYZYORIZJCX-UHFFFAOYSA-N
31789
+ rxn:3:42680:8620:66990,CCOC1CC1NC(=O)c1ccc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1,UXQRSOBYZUZPHZ-UHFFFAOYSA-N
31790
+ rxn:3:42681:38152:138600,CCC1(NC(=O)c2ncccc2C#CCn2cc(C3(N(C)C)CC3)nn2)CC(F)(F)C1,VRLCQGXOUFFKGL-UHFFFAOYSA-N
31791
+ rxn:3:42681:8620:66990,CCOC1CC1NC(=O)c1ncccc1C#CCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,KYNPZWWHCBIGSU-UHFFFAOYSA-N
31792
+ rxn:3:42683:8620:66990,CCOC1CC1NC(=O)c1ccnc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1,NKVNHCYVNLXQLP-UHFFFAOYSA-N
31793
+ rxn:3:42688:8620:66990,CCOC1CC1NC(=O)c1cc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)ccn1,JYLPALNTMHIPHG-UHFFFAOYSA-N
31794
+ rxn:3:42689:8620:66990,CCOC1CC1NC(=O)c1ccncc1C#CCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,CLZQHRIIELSBKS-UHFFFAOYSA-N
31795
+ rxn:3:42874:6402:68710,CCS(=O)(=O)C1CCCC(NC(=O)c2ccc(F)c(C#CCn3cc(-c4cnc(N5CCCCCC5)nc4)nn3)c2)C1,VKQUDCQMUBNYBT-UHFFFAOYSA-N
31796
+ rxn:3:43042:8620:69597,C[C@H]1CC[C@@H]1NC(=O)c1cc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)ncc1F,KKRMIHTYHGDTNV-JXFKEZNVSA-N
31797
+ rxn:3:43044:2259:70057,CCN1CCC(c2cn(CC#Cc3nccc(C(=O)N[C@H]4COc5cccc(OC)c5C4)c3F)nn2)CC1,YIDKHKKGORPCIW-HXUWFJFHSA-N
31798
+ rxn:3:43044:23143:66222,CCN1CC(c2cn(CC#Cc3nccc(C(=O)NC[C@@H](C)C4CC(F)C4)c3F)nn2)C1,NVCSFABTKYHHSU-KLHKWILBSA-N
31799
+ rxn:3:43044:8620:69505,COc1ccc2c(c1)CC[C@@H](NC(=O)c1ccnc(C#CCn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)c1F)C2,SXKSOYXORLKQQB-JOCHJYFZSA-N
31800
+ rxn:3:43074:8620:66990,CCOC1CC1NC(=O)Cc1ccc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1,VMEWCBNMXNLQJK-UHFFFAOYSA-N
31801
+ rxn:3:43162:7852:66475,C[C@H]1CC[C@H](NC(=O)Cc2cc(C#CCn3cc(C4(N(C)C)CCN(C)CC4)nn3)ccc2F)C1,LJMVMEYJKMWXEC-REWPJTCUSA-N
31802
+ rxn:3:43166:2259:66475,CCN1CCC(c2cn(CC#Cc3ccc(CC(=O)N[C@H]4CC[C@H](C)C4)c(F)c3)nn2)CC1,XXKLSNYPRUWDEN-CVDCTZTESA-N
31803
+ rxn:3:43166:2259:68925,CCN1CCC(c2cn(CC#Cc3ccc(CC(=O)N[C@H]4C[C@@H]4C4CC4)c(F)c3)nn2)CC1,QWJSDTMOTNRGDB-VWNXMTODSA-N
31804
+ rxn:3:43166:7852:66475,C[C@H]1CC[C@H](NC(=O)Cc2ccc(C#CCn3cc(C4(N(C)C)CCN(C)CC4)nn3)cc2F)C1,KKVUPOMWIDAXNQ-REWPJTCUSA-N
31805
+ rxn:3:43198:6402:67082,CO[C@H]1CCC[C@@H]1NC(=O)c1c(F)ccc(C#CCn2cc(-c3cnc(N4CCCCCC4)nc3)nn2)c1F,VIQNLTWLJAJMRO-UPVQGACJSA-N
31806
+ rxn:3:43231:23143:67726,CCN1CC(c2cn(CC#Cc3cc(OC)cc(C(=O)NCC(F)(F)C4CC4)c3)nn2)C1,FHLPSDOFOZINBD-UHFFFAOYSA-N
31807
+ rxn:3:43242:8620:66285,CSc1ncc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c(C(=O)NC2CC2C2CCC2)n1,VTJOWPYAHQVEJZ-UHFFFAOYSA-N
31808
+ rxn:3:43458:28143:66394,CCOCC(C(=O)NC(C)C1CC1(F)F)n1cc([C@H]2CC[C@@H](N(C)C)CC2)nn1,UQNDDDTXYBIWQV-DQFJYLTPSA-N
31809
+ rxn:3:43458:28143:67280,CCOCC(C(=O)NC1CCC(F)(F)CC1F)n1cc([C@H]2CC[C@@H](N(C)C)CC2)nn1,BWRMFHICHVSSPH-WLOQGADPSA-N
31810
+ rxn:3:43458:7852:66029,CCOCC(C(=O)NOCc1csc2ccccc12)n1cc(C2(N(C)C)CCN(C)CC2)nn1,BDLAIKHPUGVFIB-UHFFFAOYSA-N
31811
+ rxn:3:44003:6402:66355,O=C(NC1CCC2(CC1)CS(=O)(=O)C2)c1ccsc1C#CCCn1cc(-c2cnc(N3CCCCCC3)nc2)nn1,PFLDYKUMYAJFIG-UHFFFAOYSA-N
31812
+ rxn:3:44414:2259:69106,CCN1CCC(c2cn(CCC#Cc3cnc(C(=O)NC4CCC(F)(F)c5cc(OC)ccc54)nc3)nn2)CC1,WDEKLRUSHSSZIB-UHFFFAOYSA-N
31813
+ rxn:3:44414:8620:66475,C[C@H]1CC[C@H](NC(=O)c2ncc(C#CCCn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)cn2)C1,GRCBGZPYWKLWOB-ICSRJNTNSA-N
31814
+ rxn:3:44512:28143:66152,CN(C)[C@H]1CC[C@@H](c2cn(CCC#Cc3cncc(C(=O)NC4CCC(F)(F)C4)c3)nn2)CC1,VOBATUBNGXLRPW-NDVHGFDXSA-N
31815
+ rxn:3:44515:8620:66203,COc1ccc2c(c1)SCC(NC(=O)c1ccnc(C#CCCn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)c1)C2,HPOFNUCHUVSEMS-UHFFFAOYSA-N
31816
+ rxn:3:44517:23143:65860,CCN1CC(c2cn(CCC#Cc3ccc(C(=O)NC4(C)CCCC4(F)F)cn3)nn2)C1,UBRDTZFCDGMNFD-UHFFFAOYSA-N
31817
+ rxn:3:4:60637:67474,CCC1C(F)(F)C12CCC(NC(=O)c1cc(-n3cc(-c4ccc(N(C)C)nn4)nn3)ccc1OC)CC2,HQVXDPNHRYASTK-UHFFFAOYSA-N
31818
+ rxn:3:47746:6402:69632,CO[C@@H](C)CNC(=O)c1cn(C2CC2)c2c(F)c(-n3cc(-c4cnc(N5CCCCCC5)nc4)nn3)c(F)cc2c1=O,CAZQRQQQKGSXNX-KRWDZBQOSA-N
31819
+ rxn:3:50032:6404:66355,CN1CCCN(c2ncc(-c3cn(CC4C(c5scnc5C(=O)NC5CCC6(CC5)CS(=O)(=O)C6)C4(F)F)nn3)cn2)CC1,BLNSNTASROMEIU-UHFFFAOYSA-N
31820
+ rxn:3:50319:7852:66475,C[C@H]1CC[C@H](NC(=O)c2ncc(C3C(Cn4cc(C5(N(C)C)CCN(C)CC5)nn4)C3(F)F)cn2)C1,PKXLAPNYDGMNGS-SAIHOINMSA-N
31821
+ rxn:3:50319:7852:69597,C[C@H]1CC[C@@H]1NC(=O)c1ncc(C2C(Cn3cc(C4(N(C)C)CCN(C)CC4)nn3)C2(F)F)cn1,HOPWPUIODPCFMT-VHJHTJHASA-N
31822
+ rxn:3:50430:6404:66645,CN1CCCN(c2ncc(-c3cn(CC4C(c5cncc(C(=O)NC[C@H]6C[C@H](S(C)(=O)=O)C6)c5)C4(F)F)nn3)cn2)CC1,PUTLRFMBXXVNKC-SAUBAVKHSA-N
31823
+ rxn:3:50437:18701:66436,CCn1cc(-c2cn(CC3C(c4ncccc4C(=O)N[C@H]4CCCC[C@H](OC)C4)C3(F)F)nn2)c(C2CC2)n1,FKPZKVQITXXDIK-PLUPDXBSSA-N
31824
+ rxn:3:50440:6404:66645,CN1CCCN(c2ncc(-c3cn(CC4C(c5cnccc5C(=O)NC[C@H]5C[C@H](S(C)(=O)=O)C5)C4(F)F)nn3)cn2)CC1,RYRXFHFZFVFCGO-HYFWEJPCSA-N
31825
+ rxn:3:51071:6404:65938,CSc1ncc(C2C(Cn3cc(-c4cnc(N5CCCN(C)CC5)nc4)nn3)C2(F)F)c(C(=O)NCC2COCCS(=O)(=O)C2)n1,IVHZMHWIDPNNNU-UHFFFAOYSA-N
31826
+ rxn:3:51307:6402:66173,CCOC1CC(NC(=O)c2n[nH]c3ccc(C4C(Cn5cc(-c6cnc(N7CCCCCC7)nc6)nn5)C4(F)F)cc23)C12CCC2,KOKIXXDLMGLHEF-UHFFFAOYSA-N
31827
+ rxn:3:53780:6402:66276,O=C(NC[C@]12C[C@H]1CS(=O)(=O)C2)c1ncccc1OCCn1cc(-c2cnc(N3CCCCCC3)nc2)nn1,RNWBQCZFUUUDIY-FNZWTVRRSA-N
31828
+ rxn:3:53780:8620:69083,CC(NC(=O)c1ncccc1OCCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)C1COC1,VDBAHAMFAJWMGO-UHFFFAOYSA-N
31829
+ rxn:3:54202:2259:69768,CCN1CCC(c2cn(CCC3C(c4cnccc4C(=O)N[C@@H]4C[C@]4(C)OC)C3(F)F)nn2)CC1,HYBAUUXWVXJWFF-YIDVEJIYSA-N
31830
+ rxn:3:54202:6404:66645,CN1CCCN(c2ncc(-c3cn(CCC4C(c5cnccc5C(=O)NC[C@H]5C[C@H](S(C)(=O)=O)C5)C4(F)F)nn3)cn2)CC1,BHYSNSFAWSKSCR-YPXGBWSASA-N
31831
+ rxn:3:5463:43042:73149,C[Si](C)(C)CNC(=O)c1cc(C#CCn2cc(C3CC4(C3)CC(F)(F)C4)nn2)ncc1F,QTIREOFZIKYEDJ-UHFFFAOYSA-N
31832
+ rxn:3:5474:47746:137152,CN(C)c1ncc(-c2cn(-c3c(F)cc4c(=O)c(C(=O)NC5CCCC6C(F)C56)cn(C5CC5)c4c3F)nn2)cn1,GGJOMIURSZTCGU-UHFFFAOYSA-N
31833
+ rxn:3:55763:8620:66990,CCOC1CC1NC(=O)c1ncc(C2CC2Cn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1,XORVZSRCGDOASI-UHFFFAOYSA-N
31834
+ rxn:3:55763:8620:69401,COCCCNC(=O)c1ncc(C2CC2Cn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1,XNYCXKOFJDFZJM-UHFFFAOYSA-N
31835
+ rxn:3:55877:8620:69401,COCCCNC(=O)c1cncc(C2CC2Cn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1,KHCYERGVRJFGLM-UHFFFAOYSA-N
31836
+ rxn:3:55878:6404:66355,CN1CCCN(c2ncc(-c3cn(CC4CC4c4ccc(C(=O)NC5CCC6(CC5)CS(=O)(=O)C6)nc4)nn3)cn2)CC1,UMFZYIMWAHSHGI-UHFFFAOYSA-N
31837
+ rxn:3:55878:8620:69401,COCCCNC(=O)c1ccc(C2CC2Cn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1,CNHSVYFOOFVUNO-UHFFFAOYSA-N
31838
+ rxn:3:55879:6402:66355,O=C(NC1CCC2(CC1)CS(=O)(=O)C2)c1ncccc1C1CC1Cn1cc(-c2cnc(N3CCCCCC3)nc2)nn1,MPBMPBZMJIQYNK-UHFFFAOYSA-N
31839
+ rxn:3:55881:8620:69401,COCCCNC(=O)c1ccnc(C2CC2Cn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1,KYAHXPWQZKNIDX-UHFFFAOYSA-N
31840
+ rxn:3:55885:6402:66355,O=C(NC1CCC2(CC1)CS(=O)(=O)C2)c1cccnc1C1CC1Cn1cc(-c2cnc(N3CCCCCC3)nc2)nn1,AXJVYGBWLKXHTJ-UHFFFAOYSA-N
31841
+ rxn:3:55887:8620:69401,COCCCNC(=O)c1cc(C2CC2Cn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)ccn1,XKNAIGWDLPTQGJ-UHFFFAOYSA-N
31842
+ rxn:3:55888:8620:69401,COCCCNC(=O)c1ccncc1C1CC1Cn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,WFWGQELWGBWPJS-UHFFFAOYSA-N
31843
+ rxn:3:57778:8620:66061,C[C@@H](NC(=O)c1ncc(CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1)C1CC(F)C1,XWBZLKADRYUQHK-IPJUCJBFSA-N
31844
+ rxn:3:57778:8620:66475,C[C@H]1CC[C@H](NC(=O)c2ncc(CCCn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)cn2)C1,BFVDROJCPAIXNU-HKUYNNGSSA-N
31845
+ rxn:3:57778:8620:66990,CCOC1CC1NC(=O)c1ncc(CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1,UVVOMRMRUJVBAW-UHFFFAOYSA-N
31846
+ rxn:3:57778:8620:69083,CC(NC(=O)c1ncc(CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1)C1COC1,LNUTVKQIVHDNLO-UHFFFAOYSA-N
31847
+ rxn:3:57778:8620:69372,CC1CC(NC(=O)c2ncc(CCCn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)cn2)CC(C)S1,JRGIJGVXYDJOLN-UHFFFAOYSA-N
31848
+ rxn:3:57778:8620:69597,C[C@H]1CC[C@@H]1NC(=O)c1ncc(CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1,RQMWQBOKWFBQHB-WMZOPIPTSA-N
31849
+ rxn:3:57884:8620:69083,CC(NC(=O)c1ncccc1CCCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)C1COC1,WHGRNWSLWSTJKX-UHFFFAOYSA-N
31850
+ rxn:3:57889:8620:69083,CC(NC(=O)c1cc(CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)ccn1)C1COC1,ROXKCKNTHHYEJV-UHFFFAOYSA-N
31851
+ rxn:3:58229:7852:66475,C[C@H]1CC[C@H](NC(=O)c2cc(CCCn3cc(C4(N(C)C)CCN(C)CC4)nn3)ncc2F)C1,RRNZAOMPOXJRGC-ICSRJNTNSA-N
31852
+ rxn:3:58229:8620:66475,C[C@H]1CC[C@H](NC(=O)c2cc(CCCn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)ncc2F)C1,AYHKFMQVUAKTFQ-HKUYNNGSSA-N
31853
+ rxn:3:58230:28143:66248,CN(C)[C@H]1CC[C@@H](c2cn(CCCc3nccc(C(=O)NC4CCC(F)C4)c3F)nn2)CC1,PIYINEFXUUGTCI-IZKRJXBMSA-N
31854
+ rxn:3:59818:16782:67474,CCC1C(F)(F)C12CCC(NC(=O)c1cc(-n3cc(-c4cnn(CCN(C)C)c4C)nn3)ccc1F)CC2,YWYWTAFINGRBKI-UHFFFAOYSA-N
31855
+ rxn:3:59852:1258:66355,O=C(NC1CCC2(CC1)CS(=O)(=O)C2)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4c(F)cncc4F)nn3)C2)CCO1,PJXMOVOFTMOEEL-AVUCRCDLSA-N
31856
+ rxn:3:59852:381:70016,Cn1ncc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCCOC5CCS(=O)(=O)CC5)C4)C3)nn2)c1CF,XPJVQPSCTQXOLN-AHTUAUCYSA-N
31857
+ rxn:3:59852:55:66221,COc1sc2c(c1CNC(=O)C1CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(-c5ncc(C(F)(F)F)cn5)nn4)C3)CCO1)CCC2,SDNAQUJQJIBZAR-DVLOMUPFSA-N
31858
+ rxn:3:59852:6361:65938,Cc1nnc2c(-c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NCC6COCCS(=O)(=O)C6)C5)C4)nn3)nccn12,VNNPSPIGJDXFFZ-QHCGNWPDSA-N
31859
+ rxn:3:59852:6361:70016,Cc1nnc2c(-c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NCCOC6CCS(=O)(=O)CC6)C5)C4)nn3)nccn12,LKHYXNVHRIKQGE-VJOPYQGCSA-N
31860
+ rxn:3:59852:6403:68090,CN1CCN(c2ncc(-c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)Nc6cccc(CS(=O)(=O)F)c6)C5)C4)nn3)cn2)CC1,YKCOBMLLXQIJTB-ZHGPZONMSA-N
31861
+ rxn:3:59852:6424:66355,O=C(NC1CCC2(CC1)CS(=O)(=O)C2)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4ccc(-c5nccs5)s4)nn3)C2)CCO1,XFKNQILJVSMZET-CKALXEAQSA-N
31862
+ rxn:3:59852:6428:66355,Cn1cc(-c2ccc(-c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NC6CCC7(CC6)CS(=O)(=O)C7)C5)C4)nn3)s2)cn1,WEBZDXWRRPPOQJ-IIMRKJFHSA-N
31863
+ rxn:3:59852:7625:66355,N#Cc1c(F)cccc1-c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NC4CCC5(CC4)CS(=O)(=O)C5)C3)C2)nn1,WONZLDQOWZUFBS-FOSBBQIRSA-N
31864
+ rxn:3:59852:7626:66355,N#Cc1ccc(F)c(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NC5CCC6(CC5)CS(=O)(=O)C6)C4)C3)nn2)c1,FPOVAFYPEUMAFN-XFOQRXRMSA-N
31865
+ rxn:3:59852:7679:66748,CC1CC2(CS1(=O)=O)SCCC2CNC(=O)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4nc5ccc(F)cc5s4)nn3)C2)CCO1,PACLDIKXCHGWAS-GXRZEJDMSA-N
31866
+ rxn:3:60078:6402:65938,O=C(NCC1COCCS(=O)(=O)C1)c1cc2n(CCn3cc(-c4cnc(N5CCCCCC5)nc4)nn3)ccn2n1,BJKHUJRFCYQQMQ-UHFFFAOYSA-N
31867
+ rxn:3:60078:8620:69597,C[C@H]1CC[C@@H]1NC(=O)c1cc2n(CCn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)ccn2n1,ZLDHXRJJGVSJJK-IRXDYDNUSA-N
31868
+ rxn:3:60588:18701:65860,CCn1cc(-c2cn([C@H](CC(C)C)C(=O)NC3(C)CCCC3(F)F)nn2)c(C2CC2)n1,SUURCVXCCHQNNB-ITUIMRKVSA-N
31869
+ rxn:3:6123:43417:92547,Cn1ncc(-c2cn(C3C=CCC(C(=O)Nc4ccc(OS(=O)(=O)F)cc4)C3)nn2)c1C1CCCCC1,BELZHATYEQJZGX-UHFFFAOYSA-N
31870
+ rxn:3:6124:62466:129999,Cn1ncc(-c2cn(C3CCC(C(=O)Nc4ccccc4OS(=O)(=O)F)C4CCC43)nn2)c1C1CCCC1,DXNHIWCEJWIIAQ-UHFFFAOYSA-N
31871
+ rxn:3:61524:20057:67345,CCc1cc(-c2cn(C3(C(=O)Nc4cc5c(cc4OC)OCO5)CCCC3)nn2)n(CC2CC2(F)F)n1,LVCDTXSJWGZDRA-UHFFFAOYSA-N
31872
+ rxn:3:61929:8620:66336,Cc1cscc1CCCCNC(=O)[C@@H](C)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,NEXCLLBQLNFNIY-QGZVFWFLSA-N
31873
+ rxn:3:6215:53780:65938,O=C(NCC1COCCS(=O)(=O)C1)c1ncccc1OCCn1cc(-c2cc(N3CCCC3)ncn2)nn1,LUJHCUGMWSDLOI-UHFFFAOYSA-N
31874
+ rxn:3:62479:28143:67280,CC(C)C(C(=O)NC1CCC(F)(F)CC1F)n1cc([C@H]2CC[C@@H](N(C)C)CC2)nn1,MKORWQMRKBOFLV-WLOQGADPSA-N
31875
+ rxn:3:63281:6402:67830,COc1ccc(C(=O)NC(C)CC(C)(F)F)cc1N1CC(Cn2cc(-c3cnc(N4CCCCCC4)nc3)nn2)CC1=O,OFDINBYAWMBMSF-UHFFFAOYSA-N
31876
+ rxn:3:6366:59937:70683,COCc1cc(OS(=O)(=O)F)ccc1NC(=O)C12CCC(n3cc(-c4ccnc(C5CC5)n4)nn3)C1C2,FDCZULFLFOVJFF-UHFFFAOYSA-N
31877
+ rxn:3:6382:47746:66436,CO[C@H]1CCCC[C@H](NC(=O)c2cn(C3CC3)c3c(F)c(-n4cc(-c5nccc(N(C)C)n5)nn4)c(F)cc3c2=O)C1,CRZPNPPANPLPCA-WMZOPIPTSA-N
31878
+ rxn:3:6388:49127:85579,CCOC(Cn1cc(-c2ccc3nccn3n2)nn1)C(=O)NCC1(OCC)CCCS(=O)(=O)C1,BMBJUQMXRXSQKI-UHFFFAOYSA-N
31879
+ rxn:3:6392:64709:111610,O=C(NC1(COS(=O)(=O)[O-])CCCC1)c1ccc(N2CC(Cn3cc(-c4nccn5nccc45)nn3)CC2=O)cn1,BRHXBKBPVUSCBI-UHFFFAOYSA-M
31880
+ rxn:3:6392:65281:111610,O=C(NC1(COS(=O)(=O)[O-])CCCC1)c1cccc(N2CC(Cn3cc(-c4nccn5nccc45)nn3)CC2=O)n1,CZWMLUQEMKVGNV-UHFFFAOYSA-M
31881
+ rxn:3:6396:49937:135875,CS(=O)(=O)[C@H]1CC[C@@H](NC(=O)c2[nH]ncc2C2C(Cn3cc(-c4cnc(N5CCCC5)nc4)nn3)C2(F)F)C1,PAPKBZFOXYMDQR-NVOXVDHGSA-N
31882
+ rxn:3:6396:50032:135875,CS(=O)(=O)[C@H]1CC[C@@H](NC(=O)c2ncsc2C2C(Cn3cc(-c4cnc(N5CCCC5)nc4)nn3)C2(F)F)C1,RDXISCDJJUPTFL-INECWFNRSA-N
31883
+ rxn:3:6402:51307:135631,CS(=O)(=O)[C@H]1CC[C@H](NC(=O)c2n[nH]c3ccc(C4C(Cn5cc(-c6cnc(N7CCCCCC7)nc6)nn5)C4(F)F)cc23)C1,PGCHVWPPSILQET-RTKOCUGESA-N
31884
+ rxn:3:6404:49485:139373,COc1ccc(S(=O)(=O)F)cc1NC(=O)C1CC(n2cc(-c3cnc(N4CCCN(C)CC4)nc3)nn2)C1,LXTBVMRUBDJGHY-UHFFFAOYSA-N
31885
+ rxn:3:6404:49485:70683,COCc1cc(OS(=O)(=O)F)ccc1NC(=O)C1CC(n2cc(-c3cnc(N4CCCN(C)CC4)nc3)nn2)C1,IBODMOOCFRRNNN-UHFFFAOYSA-N
31886
+ rxn:3:6404:59446:139373,COc1ccc(S(=O)(=O)F)cc1NC(=O)[C@H]1C[C@@H](n2cc(-c3cnc(N4CCCN(C)CC4)nc3)nn2)C1,LXTBVMRUBDJGHY-MAEOIBBWSA-N
31887
+ rxn:3:64921:6404:69013,CN1CCCN(c2ncc(-c3cn(CC4CC(=O)N(c5cnccc5C(=O)NC5(C6CCS(=O)(=O)C6)CCCCC5)C4)nn3)cn2)CC1,KVGFWHQRJWPBDB-UHFFFAOYSA-N
31888
+ rxn:3:64954:1890:66355,CSc1nccc(-c2cn(CC3CC(=O)N(c4cnc(C(=O)NC5CCC6(CC5)CS(=O)(=O)C6)cn4)C3)nn2)n1,HVMJMXQSGSEKBT-UHFFFAOYSA-N
31889
+ rxn:3:64961:417:69013,CC1CC(Cn2cc(-c3cn(CC4CC(=O)N(c5ncc(C(=O)NC6(C7CCS(=O)(=O)C7)CCCCC6)cn5)C4)nn3)cn2)C1,IFFGPRWCQMJFDR-UHFFFAOYSA-N
31890
+ rxn:3:64994:16782:67068,Cc1c(-c2cn(CC3CC(=O)N(c4ncccc4C(=O)N[C@@H]4CCC4(F)F)C3)nn2)cnn1CCN(C)C,XXVJXQMDYSERDW-FBLFFUNLSA-N
31891
+ rxn:3:64994:6124:66021,Cn1ncc(-c2cn(CC3CC(=O)N(c4ncccc4C(=O)NCC4(CS(C)(=O)=O)CCCC4)C3)nn2)c1C1CCCC1,HVMLEEUIJLKFOZ-UHFFFAOYSA-N
31892
+ rxn:3:64994:6137:69106,CCn1ncc(-c2cn(CC3CC(=O)N(c4ncccc4C(=O)NC4CCC(F)(F)c5cc(OC)ccc54)C3)nn2)c1C1CC1,VKQKBZKFGXNODV-UHFFFAOYSA-N
31893
+ rxn:3:64994:6147:67374,CCCc1c(-c2cn(CC3CC(=O)N(c4ncccc4C(=O)NC(C)(C)C4CCC(F)(F)C4)C3)nn2)cnn1C,UWDCQOFNAKIFBR-UHFFFAOYSA-N
31894
+ rxn:3:64994:9334:66152,N#Cc1cc2c(nc1SCc1cn(CC3CC(=O)N(c4ncccc4C(=O)NC4CCC(F)(F)C4)C3)nn1)CCCCC2,WWWZRBYSXSDKBD-UHFFFAOYSA-N
31895
+ rxn:3:65150:6403:66355,CN1CCN(c2ncc(-c3cn(CC4CC(=O)N(c5ccnc(C(=O)NC6CCC7(CC6)CS(=O)(=O)C7)c5)C4)nn3)cn2)CC1,SABCIKJGKGWWHL-UHFFFAOYSA-N
31896
+ rxn:3:65401:8665:70016,CSC1(c2cn(CC3CC(=O)N(c4cncc(C(=O)NCCOC5CCS(=O)(=O)CC5)n4)C3)nn2)CCC1,QUILEOKYNYSSPV-UHFFFAOYSA-N
31897
+ rxn:3:65549:6119:66152,CCCn1ncc(-c2cn(CC3CC(=O)N(c4nccnc4C(=O)NC4CCC(F)(F)C4)C3)nn2)c1C1CCCCC1,LOXRAJNHTILXEG-UHFFFAOYSA-N
31898
+ rxn:3:6644:51042:104845,COc1ccc(C2C(Cn3cc(Cn4ccn5nccc45)nn3)C2(F)F)cc1C(=O)NCC1(OC)CCOC1,ZFQMYSMNSQVHEM-UHFFFAOYSA-N
31899
+ rxn:3:7049:55465:139373,COc1ccc(S(=O)(=O)F)cc1NC(=O)c1cnc(C2CC2Cn2cc(-c3cccnc3N3CCCCCC3)nn2)s1,ZZIDZNRNEFZFLW-UHFFFAOYSA-N
31900
+ rxn:3:7049:55763:139373,COc1ccc(S(=O)(=O)F)cc1NC(=O)c1ncc(C2CC2Cn2cc(-c3cccnc3N3CCCCCC3)nn2)cn1,PJEGFIXSGHHEIO-UHFFFAOYSA-N
31901
+ rxn:3:7196:49127:112703,CCOC(Cn1cc(-c2ccn3nccc3n2)nn1)C(=O)NCC1(OCC)CCS(=O)(=O)CC1,NLEQIDCMMRMFDF-UHFFFAOYSA-N
31902
+ rxn:3:7653:49127:85579,CCOC(Cn1cc(-c2ncnc3ncccc23)nn1)C(=O)NCC1(OCC)CCCS(=O)(=O)C1,CJKKNOBTFPFRAC-UHFFFAOYSA-N
31903
+ rxn:3:7653:65592:76650,COCC1(CNC(=O)Cc2nnc(N3CC(Cn4cc(-c5ncnc6ncccc56)nn4)CC3=O)[nH]2)CS(=O)(=O)C1,BGSLTTURYTVHEM-UHFFFAOYSA-N
31904
+ rxn:3:7658:60637:69561,CCOC(CNC(=O)c1cc(-n2cc(-c3nc(C)c(C)s3)nn2)ccc1OC)C1CCC(F)(F)CC1,IJLKEYDBAZVCTR-UHFFFAOYSA-N
31905
+ rxn:3:8:49499:70683,COCc1cc(OS(=O)(=O)F)ccc1NC(=O)[C@H]1C[C@H](Cn2cc(-c3ccc(N4CCCC4)nn3)nn2)C1,TWRCYCGMEZIERR-QAQDUYKDSA-N
31906
+ rxn:3:8:53780:65938,O=C(NCC1COCCS(=O)(=O)C1)c1ncccc1OCCn1cc(-c2ccc(N3CCCC3)nn2)nn1,DQEQWLRQGGMMLR-UHFFFAOYSA-N
31907
+ rxn:3:8620:42128:113646,CCONC(=O)c1sccc1C#CCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,FGJYTEOJXPTBRY-UHFFFAOYSA-N
31908
+ rxn:3:8620:42683:125245,CCCONC(=O)c1ccnc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1,FDMKKZCRLRWWKB-UHFFFAOYSA-N
31909
+ rxn:3:8620:55879:126860,CCCCONC(=O)c1ncccc1C1CC1Cn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,HGOFDMCFKOMOEH-UHFFFAOYSA-N
31910
+ rxn:3:8620:55888:126860,CCCCONC(=O)c1ccncc1C1CC1Cn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,KDSHYRHSYXFASE-UHFFFAOYSA-N
31911
+ rxn:3:8634:42419:138600,CCC1(NC(=O)Cc2cc(C#CCn3cc(C4(N(C)C)CCC4)nn3)cs2)CC(F)(F)C1,JWODJRFBMLFELF-UHFFFAOYSA-N
31912
+ rxn:3:8803:44002:131256,C=CCCc1cn(CCC#Cc2ccc(C(=O)NCC3CC(F)(COC)C3)s2)nn1,IXJKIPAQBXHZDP-UHFFFAOYSA-N
31913
+ rxn:3:8803:44515:131256,C=CCCc1cn(CCC#Cc2cc(C(=O)NCC3CC(F)(COC)C3)ccn2)nn1,AEBZTJCINMTBDR-UHFFFAOYSA-N
31914
+ rxn:3:8803:44822:84875,C=CCCc1cn(CCC#Cc2cc(C(=O)NC3CCC[Si](C)(C)CC3)c(F)cn2)nn1,MCMCDYBBZKODRE-UHFFFAOYSA-N
31915
+ rxn:3:8803:58229:84875,C=CCCc1cn(CCCc2cc(C(=O)NC3CCC[Si](C)(C)CC3)c(F)cn2)nn1,DGPWVMGPBMOQNK-UHFFFAOYSA-N
31916
+ rxn:3:8803:58230:108507,C=CCCc1cn(CCCc2nccc(C(=O)NC3CCC(OC)CC3F)c2F)nn1,LWLRIKKQOLEWQN-UHFFFAOYSA-N