urdof7 commited on
Commit
c772bf0
·
verified ·
1 Parent(s): e7da3e3

Added 200 molecules from epoch 17721 for Q9BY41

Browse files
Files changed (1) hide show
  1. Q9BY41_molecules.csv +200 -0
Q9BY41_molecules.csv CHANGED
@@ -35473,3 +35473,203 @@ rxn:2:98608:126600,Cc1ccc(C(C)NCCC(N2CCS(=O)(=O)CC2)C(C)(C)C)c(OS(=O)(=O)F)c1,PW
35473
  rxn:2:98703:116126,CN1CCC(N(CCNC(CS(C)(=O)=O)c2ccncc2)C2CC2)CC1,BDICFOXGBYTLAI-UHFFFAOYSA-N
35474
  rxn:2:98822:151596,CC(CCCCn1c(=O)c2ncn(C)c2n(C)c1=O)NCC1(F)CCC(F)(F)CC1,FNGSINMADMWZQG-UHFFFAOYSA-N
35475
  rxn:2:99468:149518,CC(NCCN1CCCN(c2ccncn2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1,WVQJRVLLKNPRCU-UHFFFAOYSA-N
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
35473
  rxn:2:98703:116126,CN1CCC(N(CCNC(CS(C)(=O)=O)c2ccncc2)C2CC2)CC1,BDICFOXGBYTLAI-UHFFFAOYSA-N
35474
  rxn:2:98822:151596,CC(CCCCn1c(=O)c2ncn(C)c2n(C)c1=O)NCC1(F)CCC(F)(F)CC1,FNGSINMADMWZQG-UHFFFAOYSA-N
35475
  rxn:2:99468:149518,CC(NCCN1CCCN(c2ccncn2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1,WVQJRVLLKNPRCU-UHFFFAOYSA-N
35476
+ rxn:3:1067:64954:109582,CCc1ccc(-c2cn(CC3CC(=O)N(c4cnc(C(=O)NCC(F)(F)C5(OC)CCC5)cn4)C3)nn2)s1,UTDJUUCGZMSBKZ-UHFFFAOYSA-N
35477
+ rxn:3:11684:58343:122756,CCCCc1cn(CCCc2cc(F)c(F)cc2C(=O)NC2CC[Si](C)(C)CC2)nn1,QYUGZUROWHDAGD-UHFFFAOYSA-N
35478
+ rxn:3:1306:47746:111610,Cc1ccnc(C)c1-c1cn(-c2c(F)cc3c(=O)c(C(=O)NC4(COS(=O)(=O)[O-])CCCC4)cn(C4CC4)c3c2F)nn1,ADTLEGJHBHNESR-UHFFFAOYSA-M
35479
+ rxn:3:15473:49485:92547,CCC(CC)n1cc(-c2cn(C3CC(C(=O)Nc4ccc(OS(=O)(=O)F)cc4)C3)nn2)c(C2CCC2)n1,AMAVNHWJYQIYEA-UHFFFAOYSA-N
35480
+ rxn:3:15487:60340:85101,Cc1cc(C)c(NC(=O)c2ccc(-n3cc(-c4cn(C5CCCC5)nc4C4CCCC4)nn3)c(C)c2)c(S(=O)(=O)[O-])c1,MCDMGEXKBQLMCG-UHFFFAOYSA-M
35481
+ rxn:3:15487:62819:85101,Cc1cc(C)c(NC(=O)c2ccc(Cn3cc(-c4cn(C5CCCC5)nc4C4CCCC4)nn3)nc2)c(S(=O)(=O)[O-])c1,GIUXBNCIZVLDMJ-UHFFFAOYSA-M
35482
+ rxn:3:15488:61524:85101,Cc1cc(C)c(NC(=O)C2(n3cc(-c4cn(C)nc4C4CCCC4)nn3)CCCC2)c(S(=O)(=O)[O-])c1,YLXNHJSVKHETGL-UHFFFAOYSA-M
35483
+ rxn:3:1672:64276:116323,O=C1CC(Cn2cc(-c3cc(F)c(F)c(F)c3F)nn2)CN1[C@H]1CC[C@@H](C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)CC1,NKUOLBQOWPMUJW-YHKVIRHGSA-M
35484
+ rxn:3:17552:40856:85571,CCc1cc(OS(=O)(=O)F)ccc1NC(=O)C1(n2cc(-c3cc(C)n(C4CCCSC4)n3)nn2)CC1,LGRXZVYZMXMROH-UHFFFAOYSA-N
35485
+ rxn:3:17566:61524:85571,CCc1cc(OS(=O)(=O)F)ccc1NC(=O)C1(n2cc(-c3cc(CC)n(C4CCC4)n3)nn2)CCCC1,WGRSHFXIVKPEIH-UHFFFAOYSA-N
35486
+ rxn:3:17571:40856:85571,CCc1cc(OS(=O)(=O)F)ccc1NC(=O)C1(n2cc(-c3cc(CC)n(C4CCSCC4)n3)nn2)CC1,HUCLHNSPMGFMBO-UHFFFAOYSA-N
35487
+ rxn:3:18035:44518:130089,CC(C)(C)n1nc2c(c1-c1cn(CCC#Cc3ncccc3C(=O)NCCS(=O)(=O)[O-])nn1)CCCC2,DLKWUTICWIRRRR-UHFFFAOYSA-M
35488
+ rxn:3:18154:49485:84946,CC(C)n1nc2c(c1-c1cn(C3CC(C(=O)NCc4ccc(OS(=O)(=O)F)cc4)C3)nn1)CSCC2,NGCAJRWIMRMOPI-UHFFFAOYSA-N
35489
+ rxn:3:18495:64608:73149,Cc1cn(C2CC2)nc1-c1cn(CC2CC(=O)N(c3ccc(C(=O)NC[Si](C)(C)C)c(F)c3)C2)nn1,QPUMLAUMAGRYEY-UHFFFAOYSA-N
35490
+ rxn:3:18495:64816:73149,Cc1cn(C2CC2)nc1-c1cn(CC2CC(=O)N(c3ccc(F)cc3C(=O)NC[Si](C)(C)C)C2)nn1,CDYSVOKWWMFITQ-UHFFFAOYSA-N
35491
+ rxn:3:1874:49937:95472,CC(C)(c1cn(CC2C(c3cn[nH]c3C(=O)Nc3cccc(OB=O)c3)C2(F)F)nn1)N1CCCC1,CUMYQVHVBOUIMQ-UHFFFAOYSA-N
35492
+ rxn:3:19511:49485:111610,Cc1c(F)cc(F)cc1Cn1cc(-c2cn(C3CC(C(=O)NC4(COS(=O)(=O)[O-])CCCC4)C3)nn2)cn1,CFTLFRRARVQNTN-UHFFFAOYSA-M
35493
+ rxn:3:20537:61524:150457,CC(C1CCCC1)n1nc(C2CC2)cc1-c1cn(C2(C(=O)Nc3ccc(S(=O)(=O)[O-])c4ccccc34)CCCC2)nn1,XUOGRBGLCGGDRU-UHFFFAOYSA-M
35494
+ rxn:3:22357:62650:95472,CSc1cnn(Cc2cn(CC3CC(=O)N([C@H](C(=O)Nc4cccc(OB=O)c4)C(C)(C)C)C3)nn2)c1,JKCJTXRKGLLAIG-VXNXSFHZSA-N
35495
+ rxn:3:23169:43042:95472,CC(C)CN1CCC(c2cn(CC#Cc3cc(C(=O)Nc4cccc(OB=O)c4)c(F)cn3)nn2)CC1,PZYJTEUARKQUMY-UHFFFAOYSA-N
35496
+ rxn:3:23188:56245:95472,C[C@@H](C(=O)Nc1cccc(OB=O)c1)n1cc(C2CC2Cn2cc(CC3(C#N)CC(F)(F)C3)nn2)cn1,QAHAVSPJGJTAQS-FQWCMUAHSA-N
35497
+ rxn:3:23188:62154:86210,CC1C(C)C1CCNC(=O)[C@H](C)n1cc(CC2(C#N)CC(F)(F)C2)nn1,OAIKAGPFABBJRH-WRSKWOSUSA-N
35498
+ rxn:3:23212:47746:111610,Cc1cc2cccnc2c(-c2cn(-c3c(F)cc4c(=O)c(C(=O)NC5(COS(=O)(=O)[O-])CCCC5)cn(C5CC5)c4c3F)nn2)n1,RPBGZELUOQWVSW-UHFFFAOYSA-M
35499
+ rxn:3:23773:62781:95472,CC(C)(c1cn(CC2CC(=O)N(C(C(=O)Nc3cccc(OB=O)c3)C3CC3)C2)nn1)n1cc(F)cn1,TXFIYSYXLBGHME-UHFFFAOYSA-N
35500
+ rxn:3:23777:64208:85101,Cc1cc(C)c(NC(=O)CC(C)(C)n2cc(C3(n4cc(F)cn4)CCSCC3)nn2)c(S(=O)(=O)[O-])c1,BFKCTWMEAOMPAO-UHFFFAOYSA-M
35501
+ rxn:3:23811:64208:85571,CCc1cc(OS(=O)(=O)F)ccc1NC(=O)CC(C)(C)n1cc(C2(n3cncn3)CCSCC2)nn1,QQFGZNPYZSWSMT-UHFFFAOYSA-N
35502
+ rxn:3:24201:59852:95472,CC(c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)Nc4cccc(OB=O)c4)C3)C2)nn1)N1CC(F)(F)C1,COAKDQFSTGDZOB-GYPPFNJCSA-N
35503
+ rxn:3:24201:62746:95472,CC(c1cn(CC2CC(=O)N([C@@H](C)C(=O)Nc3cccc(OB=O)c3)C2)nn1)N1CC(F)(F)C1,WHDDFSCZZSVAQP-SLTAFYQDSA-N
35504
+ rxn:3:28386:61523:107177,CC1=CC(C)C(c2cn(C3(C(=O)NCCC[Si](C)(C)C)CCC3)nn2)CC1,LWHKEAJGXWGOEQ-UHFFFAOYSA-N
35505
+ rxn:3:29586:57295:109582,CC=C(C)c1cn(CCCc2sccc2C(=O)NCC(F)(F)C2(OC)CCC2)nn1,FXDKBXPPOVGKRG-UHFFFAOYSA-N
35506
+ rxn:3:29586:58103:109752,CC=C(C)c1cn(CCCc2c(F)cccc2C(=O)NCC(OC)C2CC(F)(F)C2)nn1,PPXVAXMCYOBRPW-UHFFFAOYSA-N
35507
+ rxn:3:29586:58119:109752,CC=C(C)c1cn(CCCc2cc(F)ccc2C(=O)NCC(OC)C2CC(F)(F)C2)nn1,IOYVDPHJAFZJDX-UHFFFAOYSA-N
35508
+ rxn:3:30313:47746:111610,CCn1ccc(-c2cn(-c3c(F)cc4c(=O)c(C(=O)NC5(COS(=O)(=O)[O-])CCCC5)cn(C5CC5)c4c3F)nn2)n1,WKEIODKIPOMSAT-UHFFFAOYSA-M
35509
+ rxn:3:30495:64524:73149,Cn1cc(-c2cn(CC3CC(=O)N(c4cc(F)ccc4C(=O)NC[Si](C)(C)C)C3)nn2)c(C2CC2)n1,QKJYFEPUHGCLTB-UHFFFAOYSA-N
35510
+ rxn:3:30495:64816:73149,Cn1cc(-c2cn(CC3CC(=O)N(c4ccc(F)cc4C(=O)NC[Si](C)(C)C)C3)nn2)c(C2CC2)n1,YJFUZLKMGPTEBT-UHFFFAOYSA-N
35511
+ rxn:3:3068:64315:95472,CC(c1cn(CC2CC(=O)N(c3cc(F)c(F)cc3C(=O)Nc3cccc(OB=O)c3)C2)nn1)c1cn2c(n1)CCCC2,IJNHFVITGJOSLQ-UHFFFAOYSA-N
35512
+ rxn:3:31045:43417:68220,Cn1cc(-c2cn(C3C=CCC(C(=O)NCC4CC(C[Si](C)(C)C)C4)C3)nn2)c(F)n1,VERLQHJAPWPGBK-UHFFFAOYSA-N
35513
+ rxn:3:31422:47746:111610,Cc1nc(-c2cn(-c3c(F)cc4c(=O)c(C(=O)NC5(COS(=O)(=O)[O-])CCCC5)cn(C5CC5)c4c3F)nn2)cn1C,BJHLPMIEBYEXEN-UHFFFAOYSA-M
35514
+ rxn:3:31491:47746:111610,Cc1c(F)cncc1-c1cn(-c2c(F)cc3c(=O)c(C(=O)NC4(COS(=O)(=O)[O-])CCCC4)cn(C4CC4)c3c2F)nn1,HTPCHPQBUNCHRY-UHFFFAOYSA-M
35515
+ rxn:3:31795:62781:95472,N#Cc1ncc(F)cc1-c1cn(CC2CC(=O)N(C(C(=O)Nc3cccc(OB=O)c3)C3CC3)C2)nn1,UZXBYYWJECPQGE-UHFFFAOYSA-N
35516
+ rxn:3:31795:63963:95472,N#Cc1ncc(F)cc1-c1cn(CC2CC(=O)N(C3(C(=O)Nc4cccc(OB=O)c4)CCCC3)C2)nn1,HQFGCZAKFDQJMZ-UHFFFAOYSA-N
35517
+ rxn:3:32383:62824:73149,Cc1cc(F)c(-c2cn(CC3CC(=O)N([C@@H](C(=O)NC[Si](C)(C)C)C4=CCC=CC4)C3)nn2)cn1,HPKKUQAHZSEVCS-VCUSLETLSA-N
35518
+ rxn:3:32416:49937:110980,CC1(C#N)CC(c2cn(CC3C(c4cn[nH]c4C(=O)NC(C)(C)C)C3(F)F)nn2)C1,ICDFHYOZOMOSQJ-UHFFFAOYSA-N
35519
+ rxn:3:32416:49937:87323,CC1(C#N)CC(c2cn(CC3C(c4cn[nH]c4C(=O)NC(C)(C)Cc4ccsc4)C3(F)F)nn2)C1,KMSMOUFVTJLLCS-UHFFFAOYSA-N
35520
+ rxn:3:32416:64954:95472,CC1(C#N)CC(c2cn(CC3CC(=O)N(c4cnc(C(=O)Nc5cccc(OB=O)c5)cn4)C3)nn2)C1,TTZMNPMMSVRITQ-UHFFFAOYSA-N
35521
+ rxn:3:3279:60637:75644,COc1ccc(-n2cc(C(C)(C)C#N)nn2)cc1C(=O)NCC(F)(F)C(OC)C1CC1,SEHSBFDQZZWVTR-UHFFFAOYSA-N
35522
+ rxn:3:34513:61523:115085,Cc1cc(C)c(S(=O)(=O)[O-])cc1NC(=O)C1(n2cc(CSc3nc(C)c4c(n3)CCCC4)nn2)CCC1,GRVRTPOZLMILMB-UHFFFAOYSA-M
35523
+ rxn:3:36253:61524:67712,Cc1nn(C)c(C)c1-c1ccc(-c2cn(C3(C(=O)NC(C)(C)CC4CC4(F)F)CCCC3)nn2)cc1,NTBDRQCNHWYOCI-UHFFFAOYSA-N
35524
+ rxn:3:3706:42679:101404,CC1(C)CN(Cc2cn(CC#Cc3cncc(C(=O)NCCCS(=O)(=O)[O-])c3)nn2)CCS1,AGBCGLVQPIRUBK-UHFFFAOYSA-M
35525
+ rxn:3:3734:42679:130089,CC1(C)CCCN(CCc2cn(CC#Cc3cncc(C(=O)NCCS(=O)(=O)[O-])c3)nn2)C1,USFXHGOYMNRIHY-UHFFFAOYSA-M
35526
+ rxn:3:37843:47746:111610,Cn1ncc2cc(-c3cn(-c4c(F)cc5c(=O)c(C(=O)NC6(COS(=O)(=O)[O-])CCCC6)cn(C6CC6)c5c4F)nn3)cnc21,UQNKNQITNWEZLR-UHFFFAOYSA-M
35527
+ rxn:3:38411:64327:73149,CC1(c2cn(CC3CC(=O)N(c4c(F)cccc4C(=O)NC[Si](C)(C)C)C3)nn2)CC1,DVJRRCDESWVEQM-UHFFFAOYSA-N
35528
+ rxn:3:38411:64524:73149,CC1(c2cn(CC3CC(=O)N(c4cc(F)ccc4C(=O)NC[Si](C)(C)C)C3)nn2)CC1,MAWQXDFYKKCYNN-UHFFFAOYSA-N
35529
+ rxn:3:38411:64816:73149,CC1(c2cn(CC3CC(=O)N(c4ccc(F)cc4C(=O)NC[Si](C)(C)C)C3)nn2)CC1,QQJDYUDNHNFRRT-UHFFFAOYSA-N
35530
+ rxn:3:3846:43042:73487,C[Si](C)(C)C1CC(NC(=O)c2cc(C#CCn3cc(C4CC(F)C4)nn3)ncc2F)C1,NZFKKMFHFJYMMR-UHFFFAOYSA-N
35531
+ rxn:3:38763:47746:111610,Cc1ncsc1-c1cn(-c2c(F)cc3c(=O)c(C(=O)NC4(COS(=O)(=O)[O-])CCCC4)cn(C4CC4)c3c2F)nn1,NHDQLKOEMUSNFA-UHFFFAOYSA-M
35532
+ rxn:3:3886:64382:95472,CN1CC(c2cn(CC3CC(=O)N(c4ccc(F)c(C(=O)Nc5cccc(OB=O)c5)c4F)C3)nn2)C1,AHNLXHIZTIOAKA-UHFFFAOYSA-N
35533
+ rxn:3:40856:6148:142223,CC(C)c1c(-c2cn(C3(C(=O)NCC4(C(C)C)CC(F)(F)C4)CC3)nn2)cnn1C,APOIHSBHICNHEA-UHFFFAOYSA-N
35534
+ rxn:3:42130:6145:93435,CC(c1c(-c2cn(CC#Cc3sccc3C(=O)NC3(C)CCC(F)(F)CC3)nn2)cnn1C)C1CC1,YISQIGGNPOKLET-UHFFFAOYSA-N
35535
+ rxn:3:42679:39026:115085,Cc1cc(C)c(S(=O)(=O)[O-])cc1NC(=O)c1cncc(C#CCn2cc(CN3CCN(C)CC3)nn2)c1,WUNSBWKQAQLMAZ-UHFFFAOYSA-M
35536
+ rxn:3:42681:1032:106561,Cc1cc(S(=O)(=O)F)ccc1NC(=O)c1ncccc1C#CCn1cc(CCN2CCN(C)CC2)nn1,CWQNMNJWWKBIIQ-UHFFFAOYSA-N
35537
+ rxn:3:42686:18035:101404,CC(C)(C)n1nc2c(c1-c1cn(CC#Cc3ncccc3C(=O)NCCCS(=O)(=O)[O-])nn1)CCCC2,XNPHBUVJZPKMEW-UHFFFAOYSA-M
35538
+ rxn:3:42686:23143:127108,CCN1CC(c2cn(CC#Cc3ncccc3C(=O)NCC(C)(C)CS(=O)(=O)CC)nn2)C1,VXYGTPUIHMSCSP-UHFFFAOYSA-N
35539
+ rxn:3:43042:6404:83860,CN1CCCN(c2ncc(-c3cn(CC#Cc4cc(C(=O)Nc5cccc(OS(=O)(=O)F)c5)c(F)cn4)nn3)cn2)CC1,OQTPPQFGNHNPIA-UHFFFAOYSA-N
35540
+ rxn:3:43044:6403:84946,CN1CCN(c2ncc(-c3cn(CC#Cc4nccc(C(=O)NCc5ccc(OS(=O)(=O)F)cc5)c4F)nn3)cn2)CC1,MMKFGNDSILIHLN-UHFFFAOYSA-N
35541
+ rxn:3:43417:8:85101,Cc1cc(C)c(NC(=O)C2CC=CC(n3cc(-c4ccc(N5CCCC5)nn4)nn3)C2)c(S(=O)(=O)[O-])c1,PFDFSBGMVWJTOV-UHFFFAOYSA-M
35542
+ rxn:3:4420:62479:71376,CC(C)C(C(=O)NC(C)C1CC2(C1)CC2(F)F)n1cc(Cn2cnc(C#N)n2)nn1,JSDPTMXAXIERDR-UHFFFAOYSA-N
35543
+ rxn:3:44512:12155:84946,CN(C)C1CC(c2cn(CCC#Cc3cncc(C(=O)NCc4ccc(OS(=O)(=O)F)cc4)c3)nn2)C1,HWARSXZRPOCQCF-UHFFFAOYSA-N
35544
+ rxn:3:44515:32416:84946,CC1(C#N)CC(c2cn(CCC#Cc3cc(C(=O)NCc4ccc(OS(=O)(=O)F)cc4)ccn3)nn2)C1,LNOUUSXMWASSDX-UHFFFAOYSA-N
35545
+ rxn:3:44517:12155:85571,CCc1cc(OS(=O)(=O)F)ccc1NC(=O)c1ccc(C#CCCn2cc(C3CC(N(C)C)C3)nn2)nc1,AXYDVCCYZJGQMG-UHFFFAOYSA-N
35546
+ rxn:3:44518:12155:84946,CN(C)C1CC(c2cn(CCC#Cc3ncccc3C(=O)NCc3ccc(OS(=O)(=O)F)cc3)nn2)C1,QWXXOQDCISVKMW-UHFFFAOYSA-N
35547
+ rxn:3:44521:12155:84946,CN(C)C1CC(c2cn(CCC#Cc3cnccc3C(=O)NCc3ccc(OS(=O)(=O)F)cc3)nn2)C1,RVBYGEBFIUBRJM-UHFFFAOYSA-N
35548
+ rxn:3:47746:1032:129999,CN1CCN(CCc2cn(-c3c(F)cc4c(=O)c(C(=O)Nc5ccccc5OS(=O)(=O)F)cn(C5CC5)c4c3F)nn2)CC1,QLQCZPWQKUJGCB-UHFFFAOYSA-N
35549
+ rxn:3:47746:1032:81931,CN1CCN(CCc2cn(-c3c(F)cc4c(=O)c(C(=O)NCc5ccc(S(=O)(=O)F)s5)cn(C5CC5)c4c3F)nn2)CC1,UCRBVGWIJBHAAN-UHFFFAOYSA-N
35550
+ rxn:3:47746:2259:84946,CCN1CCC(c2cn(-c3c(F)cc4c(=O)c(C(=O)NCc5ccc(OS(=O)(=O)F)cc5)cn(C5CC5)c4c3F)nn2)CC1,PGWTZVRURPGYOA-UHFFFAOYSA-N
35551
+ rxn:3:47746:23873:92547,CN1CCC[C@H]1c1cncc(-c2cn(-c3c(F)cc4c(=O)c(C(=O)Nc5ccc(OS(=O)(=O)F)cc5)cn(C5CC5)c4c3F)nn2)c1,VXLJQIWEXWGVDM-SANMLTNESA-N
35552
+ rxn:3:47746:28122:83860,CN(C)C1CCn2c(-c3cn(-c4c(F)cc5c(=O)c(C(=O)Nc6cccc(OS(=O)(=O)F)c6)cn(C6CC6)c5c4F)nn3)ccc21,KFFBORHGDSMPSX-UHFFFAOYSA-N
35553
+ rxn:3:47746:32416:151783,CC1(C#N)CC(c2cn(-c3c(F)cc4c(=O)c(C(=O)Nc5ccc(OS(=O)(=O)F)c6ccccc56)cn(C5CC5)c4c3F)nn2)C1,CVRLHGOYODPBJK-UHFFFAOYSA-N
35554
+ rxn:3:47746:6403:129999,CN1CCN(c2ncc(-c3cn(-c4c(F)cc5c(=O)c(C(=O)Nc6ccccc6OS(=O)(=O)F)cn(C6CC6)c5c4F)nn3)cn2)CC1,ZZMOYUKEJSHLAF-UHFFFAOYSA-N
35555
+ rxn:3:47746:6403:92547,CN1CCN(c2ncc(-c3cn(-c4c(F)cc5c(=O)c(C(=O)Nc6ccc(OS(=O)(=O)F)cc6)cn(C6CC6)c5c4F)nn3)cn2)CC1,ORQUNCJULSVNAG-UHFFFAOYSA-N
35556
+ rxn:3:47746:6404:129999,CN1CCCN(c2ncc(-c3cn(-c4c(F)cc5c(=O)c(C(=O)Nc6ccccc6OS(=O)(=O)F)cn(C6CC6)c5c4F)nn3)cn2)CC1,LYVIGLDDIUFZOK-UHFFFAOYSA-N
35557
+ rxn:3:47746:6404:92547,CN1CCCN(c2ncc(-c3cn(-c4c(F)cc5c(=O)c(C(=O)Nc6ccc(OS(=O)(=O)F)cc6)cn(C6CC6)c5c4F)nn3)cn2)CC1,CLYCBGQNYMZYQR-UHFFFAOYSA-N
35558
+ rxn:3:47746:7075:129999,CN1CCN(c2ncccc2-c2cn(-c3c(F)cc4c(=O)c(C(=O)Nc5ccccc5OS(=O)(=O)F)cn(C5CC5)c4c3F)nn2)CC1,GWZZOGGVCMUKPI-UHFFFAOYSA-N
35559
+ rxn:3:47746:7075:151783,CN1CCN(c2ncccc2-c2cn(-c3c(F)cc4c(=O)c(C(=O)Nc5ccc(OS(=O)(=O)F)c6ccccc56)cn(C5CC5)c4c3F)nn2)CC1,WKZMAILMZXCIIX-UHFFFAOYSA-N
35560
+ rxn:3:47746:7075:83860,CN1CCN(c2ncccc2-c2cn(-c3c(F)cc4c(=O)c(C(=O)Nc5cccc(OS(=O)(=O)F)c5)cn(C5CC5)c4c3F)nn2)CC1,UEKZZMVYWRTOTN-UHFFFAOYSA-N
35561
+ rxn:3:47746:7075:84946,CN1CCN(c2ncccc2-c2cn(-c3c(F)cc4c(=O)c(C(=O)NCc5ccc(OS(=O)(=O)F)cc5)cn(C5CC5)c4c3F)nn2)CC1,UHNMWLRBXYLGPG-UHFFFAOYSA-N
35562
+ rxn:3:47746:7075:85101,Cc1cc(C)c(NC(=O)c2cn(C3CC3)c3c(F)c(-n4cc(-c5cccnc5N5CCN(C)CC5)nn4)c(F)cc3c2=O)c(S(=O)(=O)[O-])c1,LRVLBLWXRUPATQ-UHFFFAOYSA-M
35563
+ rxn:3:47746:7075:92547,CN1CCN(c2ncccc2-c2cn(-c3c(F)cc4c(=O)c(C(=O)Nc5ccc(OS(=O)(=O)F)cc5)cn(C5CC5)c4c3F)nn2)CC1,ARHJDOOMGZLCQA-UHFFFAOYSA-N
35564
+ rxn:3:47746:8:85101,Cc1cc(C)c(NC(=O)c2cn(C3CC3)c3c(F)c(-n4cc(-c5ccc(N6CCCC6)nn5)nn4)c(F)cc3c2=O)c(S(=O)(=O)[O-])c1,MRQOSZHVFLFHFU-UHFFFAOYSA-M
35565
+ rxn:3:49485:1032:85101,Cc1cc(C)c(NC(=O)C2CC(n3cc(CCN4CCN(C)CC4)nn3)C2)c(S(=O)(=O)[O-])c1,RQDIJBDIELZTOL-UHFFFAOYSA-M
35566
+ rxn:3:49485:18561:151783,CN(C)CCn1cc(C2CC2)c(-c2cn(C3CC(C(=O)Nc4ccc(OS(=O)(=O)F)c5ccccc45)C3)nn2)n1,LUBXLLZINYTCED-UHFFFAOYSA-N
35567
+ rxn:3:49485:6404:106561,Cc1cc(S(=O)(=O)F)ccc1NC(=O)C1CC(n2cc(-c3cnc(N4CCCN(C)CC4)nc3)nn2)C1,LUFDLHZWJYCSIZ-UHFFFAOYSA-N
35568
+ rxn:3:49485:7075:85101,Cc1cc(C)c(NC(=O)C2CC(n3cc(-c4cccnc4N4CCN(C)CC4)nn3)C2)c(S(=O)(=O)[O-])c1,MDHAFSLPBGOIGV-UHFFFAOYSA-M
35569
+ rxn:3:49485:7852:69415,CC(C)c1cc(NC(=O)C2CC(n3cc(C4(N(C)C)CCN(C)CC4)nn3)C2)ccc1OS(=O)(=O)F,KPQCGLKIBKSJEI-UHFFFAOYSA-N
35570
+ rxn:3:49507:1032:85101,Cc1cc(C)c(NC(=O)C#Cc2ccccc2-n2cc(CCN3CCN(C)CC3)nn2)c(S(=O)(=O)[O-])c1,BMHRYKFPRWIKHT-UHFFFAOYSA-M
35571
+ rxn:3:49518:31348:100705,CC1(NC(=O)C2C(c3cccc(-n4cc(-c5ncc(C#N)cn5)nn4)c3)C2(F)F)CC2(CC(F)(F)C2)C1,HAFKDWSAINJIJT-UHFFFAOYSA-N
35572
+ rxn:3:49518:32416:84946,CC1(C#N)CC(c2cn(-c3cccc(C4C(C(=O)NCc5ccc(OS(=O)(=O)F)cc5)C4(F)F)c3)nn2)C1,WPSUIEFJERZXMN-UHFFFAOYSA-N
35573
+ rxn:3:49518:7049:106561,Cc1cc(S(=O)(=O)F)ccc1NC(=O)C1C(c2cccc(-n3cc(-c4cccnc4N4CCCCCC4)nn3)c2)C1(F)F,WUDXZFGRKZPNOF-UHFFFAOYSA-N
35574
+ rxn:3:49518:7075:151783,CN1CCN(c2ncccc2-c2cn(-c3cccc(C4C(C(=O)Nc5ccc(OS(=O)(=O)F)c6ccccc56)C4(F)F)c3)nn2)CC1,GQCGFDYMCFCOTC-UHFFFAOYSA-N
35575
+ rxn:3:49937:31814:83860,CN(C)CC1(c2cn(CC3C(c4cn[nH]c4C(=O)Nc4cccc(OS(=O)(=O)F)c4)C3(F)F)nn2)CC1,MEEYEZUBRASNCA-UHFFFAOYSA-N
35576
+ rxn:3:49937:31814:92547,CN(C)CC1(c2cn(CC3C(c4cn[nH]c4C(=O)Nc4ccc(OS(=O)(=O)F)cc4)C3(F)F)nn2)CC1,JXNAOHDAHHVDQW-UHFFFAOYSA-N
35577
+ rxn:3:49937:6403:151783,CN1CCN(c2ncc(-c3cn(CC4C(c5cn[nH]c5C(=O)Nc5ccc(OS(=O)(=O)F)c6ccccc56)C4(F)F)nn3)cn2)CC1,AZLURTYLYQWLTI-UHFFFAOYSA-N
35578
+ rxn:3:49937:6404:151783,CN1CCCN(c2ncc(-c3cn(CC4C(c5cn[nH]c5C(=O)Nc5ccc(OS(=O)(=O)F)c6ccccc56)C4(F)F)nn3)cn2)CC1,FBDTZCHVLUIHQW-UHFFFAOYSA-N
35579
+ rxn:3:49937:7075:151783,CN1CCN(c2ncccc2-c2cn(CC3C(c4cn[nH]c4C(=O)Nc4ccc(OS(=O)(=O)F)c5ccccc45)C3(F)F)nn2)CC1,QSCPBBUTEQDPEE-UHFFFAOYSA-N
35580
+ rxn:3:49937:7075:83860,CN1CCN(c2ncccc2-c2cn(CC3C(c4cn[nH]c4C(=O)Nc4cccc(OS(=O)(=O)F)c4)C3(F)F)nn2)CC1,BUZNBQJWOPUTJU-UHFFFAOYSA-N
35581
+ rxn:3:49937:8:85101,Cc1cc(C)c(NC(=O)c2[nH]ncc2C2C(Cn3cc(-c4ccc(N5CCCC5)nn4)nn3)C2(F)F)c(S(=O)(=O)[O-])c1,YLISNLLFJRHIEQ-UHFFFAOYSA-M
35582
+ rxn:3:50434:31490:111610,CC(C)c1cccc(-c2cn(CC3C(c4cc(C(=O)NC5(COS(=O)(=O)[O-])CCCC5)ccn4)C3(F)F)nn2)n1,PZCYMSVMQWUIOF-UHFFFAOYSA-M
35583
+ rxn:3:51020:39519:116323,CCN1CCN(Cc2cn(CC3C(c4cc(C(=O)Nc5ccc(S(=O)(=O)[O-])cc5)c(F)cc4F)C3(F)F)nn2)CC1,GYKBNUINFFUASQ-UHFFFAOYSA-M
35584
+ rxn:3:51022:28204:116323,C=C1CN2CCCC2(c2cn(CC3C(c4cc(F)c(C(=O)Nc5ccc(S(=O)(=O)[O-])cc5)c(F)c4)C3(F)F)nn2)C1,KFLAAURLMYYAMA-UHFFFAOYSA-M
35585
+ rxn:3:51022:28204:89075,C=C1CN2CCCC2(c2cn(CC3C(c4cc(F)c(C(=O)Nc5ccc(S(=O)(=O)[O-])cc5C)c(F)c4)C3(F)F)nn2)C1,UEGUDLBZYMUEIN-UHFFFAOYSA-M
35586
+ rxn:3:51023:28204:116323,C=C1CN2CCCC2(c2cn(CC3C(c4cc(F)c(F)cc4C(=O)Nc4ccc(S(=O)(=O)[O-])cc4)C3(F)F)nn2)C1,NMYDYAQDZLJLLX-UHFFFAOYSA-M
35587
+ rxn:3:51023:39519:116323,CCN1CCN(Cc2cn(CC3C(c4cc(F)c(F)cc4C(=O)Nc4ccc(S(=O)(=O)[O-])cc4)C3(F)F)nn2)CC1,ONDIIIPXAWMCHV-UHFFFAOYSA-M
35588
+ rxn:3:54411:28204:116323,C=C1CN2CCCC2(c2cn(CCC3C(c4ccc(C(=O)Nc5ccc(S(=O)(=O)[O-])cc5)c(F)c4)C3(F)F)nn2)C1,AYNDWKKYHJDSAT-UHFFFAOYSA-M
35589
+ rxn:3:57297:32416:67726,CC1(C#N)CC(c2cn(CCCc3cscc3C(=O)NCC(F)(F)C3CC3)nn2)C1,MYYPXQWCXLMTDA-UHFFFAOYSA-N
35590
+ rxn:3:57297:6148:101175,CC(C)c1c(-c2cn(CCCc3cscc3C(=O)NCC3(C)CCC(F)(F)CC3)nn2)cnn1C,CVULZLYJXVMASW-UHFFFAOYSA-N
35591
+ rxn:3:57297:6148:72289,CC(C)c1c(-c2cn(CCCc3cscc3C(=O)N[C@H](C)C3CCC(F)(F)CC3)nn2)cnn1C,YQRVDTFKBIHETB-QGZVFWFLSA-N
35592
+ rxn:3:57297:6148:79415,CC(C)c1c(-c2cn(CCCc3cscc3C(=O)NCC3(C)CCCC(F)(F)C3)nn2)cnn1C,RDQQRMIHVHMMKY-UHFFFAOYSA-N
35593
+ rxn:3:57297:6148:82501,CC(C)c1c(-c2cn(CCCc3cscc3C(=O)N[C@@H](C)C3CCC(F)(F)CC3)nn2)cnn1C,YQRVDTFKBIHETB-KRWDZBQOSA-N
35594
+ rxn:3:57885:1032:132271,Cc1cc(C)c(S(=O)(=O)F)cc1NC(=O)c1ccnc(CCCn2cc(CCN3CCN(C)CC3)nn2)c1,NIPSUWZCWJMECZ-UHFFFAOYSA-N
35595
+ rxn:3:57885:39026:115085,Cc1cc(C)c(S(=O)(=O)[O-])cc1NC(=O)c1ccnc(CCCn2cc(CN3CCN(C)CC3)nn2)c1,CJLPOKUVSLHXPG-UHFFFAOYSA-M
35596
+ rxn:3:60340:7852:132271,Cc1cc(C)c(S(=O)(=O)F)cc1NC(=O)c1ccc(-n2cc(C3(N(C)C)CCN(C)CC3)nn2)c(C)c1,XRWFGRFBDJYFKT-UHFFFAOYSA-N
35597
+ rxn:3:60588:38152:84217,CC(C)C[C@H](C(=O)NCC(C)(C)CS(=O)(=O)F)n1cc(C2(N(C)C)CC2)nn1,AJMFRTRWYVGHEZ-CQSZACIVSA-N
35598
+ rxn:3:60588:39909:115431,CC(C)C[C@H](C(=O)NC1(CC2CC2(F)F)CCC1)n1cc(Cn2cc(C#N)cn2)nn1,BVNYZTJAGIGDQG-UHUGOGIASA-N
35599
+ rxn:3:60588:39909:140637,CC(C)C[C@H](C(=O)NCC1(F)CCC(F)CC1)n1cc(Cn2cc(C#N)cn2)nn1,UQLJOHHALKALAQ-KGXSXCIVSA-N
35600
+ rxn:3:60588:39909:82501,CC(C)C[C@H](C(=O)N[C@@H](C)C1CCC(F)(F)CC1)n1cc(Cn2cc(C#N)cn2)nn1,PZHMILDYJANPFD-HNAYVOBHSA-N
35601
+ rxn:3:60588:39909:96700,CC(C)C[C@H](C(=O)NC1CC2(C1)CC(F)(F)C2)n1cc(Cn2cc(C#N)cn2)nn1,RZNNMWQZWGTFFL-QGZVFWFLSA-N
35602
+ rxn:3:60588:6595:86559,CC(C)C[C@H](C(=O)NC1C(F)(F)C12CC2)n1cc(Cn2ccn3nc(C4CC4)c(C#N)c23)nn1,IRCSCDWXCPNGMQ-OQHSHRKDSA-N
35603
+ rxn:3:60588:6614:115431,CC(C)C[C@H](C(=O)NC1(CC2CC2(F)F)CCC1)n1cc(Cn2ccn3ncc(C#N)c23)nn1,MXOVKZXHMCHGTP-WHCXFUJUSA-N
35604
+ rxn:3:60588:6614:130458,CC(C)C[C@H](C(=O)NC1CC(F)(F)C12CCC2)n1cc(Cn2ccn3ncc(C#N)c23)nn1,NAMBFJONNRVOOY-QNSVNVJESA-N
35605
+ rxn:3:60588:6614:94773,CC(C)C[C@H](C(=O)N[C@H]1C[C@@]2(CCC2(F)F)C1)n1cc(Cn2ccn3ncc(C#N)c23)nn1,RWTNLIUEPUNTPN-HGHGUNKESA-N
35606
+ rxn:3:60588:6974:130458,CC(C)C[C@H](C(=O)NC1CC(F)(F)C12CCC2)n1cc(Cn2nc(-c3ccccn3)cc2C#N)nn1,LSMRNLQLTIPADQ-ZMFCMNQTSA-N
35607
+ rxn:3:60638:7852:105340,Cc1cc(-n2cc(C3(N(C)C)CCN(C)CC3)nn2)ccc1C(=O)NCCS(=O)(=O)F,HSAPQNPGQAOGNF-UHFFFAOYSA-N
35608
+ rxn:3:6124:61523:70683,COCc1cc(OS(=O)(=O)F)ccc1NC(=O)C1(n2cc(-c3cnn(C)c3C3CCCC3)nn2)CCC1,XAXLZHKSOOUNOX-UHFFFAOYSA-N
35609
+ rxn:3:6144:49485:70683,COCc1cc(OS(=O)(=O)F)ccc1NC(=O)C1CC(n2cc(-c3cnn(C)c3C3CCC3)nn2)C1,MZPGIHYYNIUCDX-UHFFFAOYSA-N
35610
+ rxn:3:6144:61524:70683,COCc1cc(OS(=O)(=O)F)ccc1NC(=O)C1(n2cc(-c3cnn(C)c3C3CCC3)nn2)CCCC1,PDVSFETWORJEIV-UHFFFAOYSA-N
35611
+ rxn:3:6148:40007:115910,CC(C)c1c(-c2cn(CC=Cc3cscc3C(=O)NOCC3CCC(F)(F)CC3)nn2)cnn1C,WWYZCTFEJGERAQ-UHFFFAOYSA-N
35612
+ rxn:3:61523:7075:130089,CN1CCN(c2ncccc2-c2cn(C3(C(=O)NCCS(=O)(=O)[O-])CCC3)nn2)CC1,CPHSHZGVGRWMSF-UHFFFAOYSA-M
35613
+ rxn:3:61524:6397:85571,CCc1cc(OS(=O)(=O)F)ccc1NC(=O)C1(n2cc(-c3cnc(N4CCCCC4)nc3)nn2)CCCC1,ANHATDITOGWDAS-UHFFFAOYSA-N
35614
+ rxn:3:61524:6403:84946,CN1CCN(c2ncc(-c3cn(C4(C(=O)NCc5ccc(OS(=O)(=O)F)cc5)CCCC4)nn3)cn2)CC1,XZKKCGLOZOQJHA-UHFFFAOYSA-N
35615
+ rxn:3:61928:38152:84217,CC(C)[C@H](C(=O)NCC(C)(C)CS(=O)(=O)F)n1cc(C2(N(C)C)CC2)nn1,RRYLJKDVXJRXOS-CQSZACIVSA-N
35616
+ rxn:3:61928:39331:111601,CC(C)C=Cc1cn([C@@H](C(=O)NC2(C(C)C)CCC(F)(F)CC2)C(C)C)nn1,HKXCWMQVAYMTTD-GOSISDBHSA-N
35617
+ rxn:3:61928:39909:101175,CC(C)[C@H](C(=O)NCC1(C)CCC(F)(F)CC1)n1cc(Cn2cc(C#N)cn2)nn1,TZOKAIUPQHSTAT-QGZVFWFLSA-N
35618
+ rxn:3:61928:39909:115431,CC(C)[C@H](C(=O)NC1(CC2CC2(F)F)CCC1)n1cc(Cn2cc(C#N)cn2)nn1,ZZYGAFMFKRAUEI-OMOCHNIRSA-N
35619
+ rxn:3:61928:39909:115910,CC(C)[C@H](C(=O)NOCC1CCC(F)(F)CC1)n1cc(Cn2cc(C#N)cn2)nn1,ZDPCIGFLGVXHKI-QGZVFWFLSA-N
35620
+ rxn:3:61928:39909:82501,CC(C)[C@H](C(=O)N[C@@H](C)C1CCC(F)(F)CC1)n1cc(Cn2cc(C#N)cn2)nn1,VBEWWKRRAGHACQ-KBXCAEBGSA-N
35621
+ rxn:3:61928:39909:98822,CC(C)[C@H](C(=O)NCC1(F)CCC(F)(F)CC1)n1cc(Cn2cc(C#N)cn2)nn1,GIJGVWPTMJIFFF-MRXNPFEDSA-N
35622
+ rxn:3:61928:6402:115085,Cc1cc(C)c(S(=O)(=O)[O-])cc1NC(=O)[C@@H](C(C)C)n1cc(-c2cnc(N3CCCCCC3)nc2)nn1,FMWODINEVAFSPB-HSZRJFAPSA-M
35623
+ rxn:3:61928:6595:86559,CC(C)[C@H](C(=O)NC1C(F)(F)C12CC2)n1cc(Cn2ccn3nc(C4CC4)c(C#N)c23)nn1,BYRHIJJMACSGCC-DIAVIDTQSA-N
35624
+ rxn:3:61928:6614:103402,CC(C)[C@H](C(=O)NC1CCC2(CC1)CC(F)(F)C2)n1cc(Cn2ccn3ncc(C#N)c23)nn1,LMHPDBCGGBILKE-LJQANCHMSA-N
35625
+ rxn:3:61928:6974:103402,CC(C)[C@H](C(=O)NC1CCC2(CC1)CC(F)(F)C2)n1cc(Cn2nc(-c3ccccn3)cc2C#N)nn1,ZGNWVUZCTGFQHQ-HSZRJFAPSA-N
35626
+ rxn:3:61928:6974:139136,CC(C)[C@H](C(=O)NC1CC12CCC(F)(F)CC2)n1cc(Cn2nc(-c3ccccn3)cc2C#N)nn1,OMJZMXVYVKHJDA-FOIFJWKZSA-N
35627
+ rxn:3:61928:709:110730,CC=Cc1cn([C@@H](C(=O)NC2(CC(C)C)CCC(F)(F)CC2)C(C)C)nn1,WKSVDVKWDSWJRM-QGZVFWFLSA-N
35628
+ rxn:3:61929:7852:86226,CCc1ccc(S(=O)(=O)F)cc1NC(=O)[C@@H](C)n1cc(C2(N(C)C)CCN(C)CC2)nn1,NATJERRJMDKXDK-OAHLLOKOSA-N
35629
+ rxn:3:62284:6614:125683,CC(C)C[C@@H](C(=O)NC1CC2(CCC2(F)F)C1)n1cc(Cn2ccn3ncc(C#N)c23)nn1,RWTNLIUEPUNTPN-JGCRXCKMSA-N
35630
+ rxn:3:62479:39909:115431,CC(C)C(C(=O)NC1(CC2CC2(F)F)CCC1)n1cc(Cn2cc(C#N)cn2)nn1,ZZYGAFMFKRAUEI-UHFFFAOYSA-N
35631
+ rxn:3:62479:6595:83031,CC(C)C(C(=O)NC1C(F)(F)C12CCC2)n1cc(Cn2ccn3nc(C4CC4)c(C#N)c23)nn1,VPGSZZXBENFBNQ-UHFFFAOYSA-N
35632
+ rxn:3:62479:6952:103402,CC(C)C(C(=O)NC1CCC2(CC1)CC(F)(F)C2)n1cc(Cn2nc(-c3ccncc3)cc2C#N)nn1,BXQCAPXLRAYIQV-UHFFFAOYSA-N
35633
+ rxn:3:62479:6952:71532,CC(C)C(C(=O)NC1CC2(CCC(F)(F)CC2)C1)n1cc(Cn2nc(-c3ccncc3)cc2C#N)nn1,CEFZOQDXAXSEGZ-UHFFFAOYSA-N
35634
+ rxn:3:62645:12155:92547,CC(C(=O)Nc1ccc(OS(=O)(=O)F)cc1)N1CC(Cn2cc(C3CC(N(C)C)C3)nn2)CC1=O,NCVDTTGPKKSZDB-UHFFFAOYSA-N
35635
+ rxn:3:62645:6521:95472,CC(C)=CCC(C)(C)c1cn(CC2CC(=O)N(C(C)C(=O)Nc3cccc(OB=O)c3)C2)nn1,OUZKKXHXGAEPLB-UHFFFAOYSA-N
35636
+ rxn:3:62645:7075:92547,CC(C(=O)Nc1ccc(OS(=O)(=O)F)cc1)N1CC(Cn2cc(-c3cccnc3N3CCN(C)CC3)nn2)CC1=O,PVDDQZVCDFMUQS-UHFFFAOYSA-N
35637
+ rxn:3:62653:29586:95472,CC=C(C)c1cn(CC2CC(=O)N(C(C(=O)Nc3cccc(OB=O)c3)C(C)C)C2)nn1,QFMVAUYLRFVHFZ-UHFFFAOYSA-N
35638
+ rxn:3:62662:29586:95472,CC=C(C)c1cn(CC2CC(=O)N([C@H](C(=O)Nc3cccc(OB=O)c3)C(C)C)C2)nn1,QFMVAUYLRFVHFZ-MRNPHLECSA-N
35639
+ rxn:3:62762:6164:77976,Cc1cc(C)cc(C(C(=O)Nc2ccco2)N2CC(Cn3cc(C4CC[Si](C)(C)C4)nn3)CC2=O)c1,TUZZLSRNVYDDLO-UHFFFAOYSA-N
35640
+ rxn:3:62762:6402:100539,Cc1cc(C)cc(C(C(=O)Nc2cc(S(=O)(=O)F)ccc2C)N2CC(Cn3cc(-c4cnc(N5CCCCCC5)nc4)nn3)CC2=O)c1,QPXMIPNMUYSPGE-UHFFFAOYSA-N
35641
+ rxn:3:62762:7049:100539,Cc1cc(C)cc(C(C(=O)Nc2cc(S(=O)(=O)F)ccc2C)N2CC(Cn3cc(-c4cccnc4N4CCCCCC4)nn3)CC2=O)c1,TYTVGRLQSMWLMQ-UHFFFAOYSA-N
35642
+ rxn:3:62762:7049:106561,Cc1cc(C)cc(C(C(=O)Nc2ccc(S(=O)(=O)F)cc2C)N2CC(Cn3cc(-c4cccnc4N4CCCCCC4)nn3)CC2=O)c1,DCSBLWOVOYOLET-UHFFFAOYSA-N
35643
+ rxn:3:62819:12158:132271,Cc1cc(C)c(S(=O)(=O)F)cc1NC(=O)c1ccc(Cn2cc(C3CC(N4CCCCC4)C3)nn2)nc1,OHORUMLFBLHRER-UHFFFAOYSA-N
35644
+ rxn:3:62824:21267:137347,CC(C)c1cn(CC2CC(=O)N([C@@H](C(=O)NOCC3CC3(F)F)C3=CCC=CC3)C2)nn1,VSKJOZMCPALOEC-MKJPBZQASA-N
35645
+ rxn:3:62824:31337:73295,CC(C)c1cc(-c2cn(CC3CC(=O)N([C@@H](C(=O)NC4C(C)(C)C4(F)F)C4=CCC=CC4)C3)nn2)ccn1,VCLACAUFHAKMSE-RMIBCPJUSA-N
35646
+ rxn:3:62824:31337:98324,CC(C)c1cc(-c2cn(CC3CC(=O)N([C@@H](C(=O)N[C@H]4[C@H](C)C4(F)F)C4=CCC=CC4)C3)nn2)ccn1,QHQBEJIZRIFKAH-ZPEGKCKESA-N
35647
+ rxn:3:62824:39534:110719,CC(C)C1(c2cn(CC3CC(=O)N([C@@H](C(=O)NOCC(C)(F)F)C4=CCC=CC4)C3)nn2)CC1,PLTOBYSLHNZJDD-FBLFFUNLSA-N
35648
+ rxn:3:63706:8803:118925,C=CCCc1cn(CC2CC(=O)N(c3cc(C)cc(C(=O)Nc4c(OC)cccc4S(=O)(=O)F)c3)C2)nn1,FXUHLORXYLTUQS-UHFFFAOYSA-N
35649
+ rxn:3:6388:64480:73487,C[Si](C)(C)C1CC(NC(=O)c2cc(F)c(N3CC(Cn4cc(-c5ccc6nccn6n5)nn4)CC3=O)cc2F)C1,GRIDLYCSSTVCSK-UHFFFAOYSA-N
35650
+ rxn:3:6392:64382:73487,C[Si](C)(C)C1CC(NC(=O)c2c(F)ccc(N3CC(Cn4cc(-c5nccn6nccc56)nn4)CC3=O)c2F)C1,MNGWSMKPRUQUOW-UHFFFAOYSA-N
35651
+ rxn:3:6392:64480:73487,C[Si](C)(C)C1CC(NC(=O)c2cc(F)c(N3CC(Cn4cc(-c5nccn6nccc56)nn4)CC3=O)cc2F)C1,ZWGDXUJTPIPQTI-UHFFFAOYSA-N
35652
+ rxn:3:63988:8620:116323,CN(C)C1(c2cn(CC3CC(=O)N(CC(=O)Nc4ccc(S(=O)(=O)[O-])cc4)C3)nn2)CCC(F)(F)CC1,GBLKSTYBVNMIAE-UHFFFAOYSA-M
35653
+ rxn:3:6402:49156:132271,COCC(C(=O)Nc1cc(S(=O)(=O)F)c(C)cc1C)n1cc(-c2cnc(N3CCCCCC3)nc2)nn1,AHCNLFSFHTWCTM-UHFFFAOYSA-N
35654
+ rxn:3:6403:43417:146278,CN1CCN(c2ncc(-c3cn(C4C=CCC(C(=O)Nc5ccc6cc(S(=O)(=O)[O-])ccc6c5)C4)nn3)cn2)CC1,LMFHUSSGBDSUDF-UHFFFAOYSA-M
35655
+ rxn:3:6403:49485:118925,COc1cccc(S(=O)(=O)F)c1NC(=O)C1CC(n2cc(-c3cnc(N4CCN(C)CC4)nc3)nn2)C1,ZXMAKVLIHWTTIJ-UHFFFAOYSA-N
35656
+ rxn:3:6403:49485:137759,CN1CCN(c2ncc(-c3cn(C4CC(C(=O)Nc5ccc(C#C[Si](C)(C)C)cc5)C4)nn3)cn2)CC1,WFLFSCPXFYAFGH-UHFFFAOYSA-N
35657
+ rxn:3:6403:49485:95370,CN1CCN(c2ncc(-c3cn(C4CC(C(=O)NCCCc5ccc(S(=O)(=O)F)cc5)C4)nn3)cn2)CC1,FHTNNXIWTJIRMD-UHFFFAOYSA-N
35658
+ rxn:3:6404:42684:104218,CN1CCCN(c2ncc(-c3cn(CC#Cc4cccc(C(=O)NCc5ccc6c(c5)S(=O)(=O)CC6)n4)nn3)cn2)CC1,QCGPPYORLRKODN-UHFFFAOYSA-N
35659
+ rxn:3:6404:43417:116323,CN1CCCN(c2ncc(-c3cn(C4C=CCC(C(=O)Nc5ccc(S(=O)(=O)[O-])cc5)C4)nn3)cn2)CC1,JVLVJTRSFKYPHL-UHFFFAOYSA-M
35660
+ rxn:3:6404:49485:160130,CN1CCCN(c2ncc(-c3cn(C4CC(C(=O)NCc5ccc(S(C)(=O)=O)c6ccccc56)C4)nn3)cn2)CC1,KXKQRXOJMVZNBP-UHFFFAOYSA-N
35661
+ rxn:3:6404:49485:95370,CN1CCCN(c2ncc(-c3cn(C4CC(C(=O)NCCCc5ccc(S(=O)(=O)F)cc5)C4)nn3)cn2)CC1,MIDKNJMENNPFAX-UHFFFAOYSA-N
35662
+ rxn:3:6404:60038:150457,CN1CCCN(c2ncc(-c3cn(C4CCCC(C(=O)Nc5ccc(S(=O)(=O)[O-])c6ccccc56)C4)nn3)cn2)CC1,ZBXCDHKITUNLKD-UHFFFAOYSA-M
35663
+ rxn:3:6405:41076:111610,N#Cc1ncc(-c2cn(CC=Cc3cc(F)c(F)cc3C(=O)NC3(COS(=O)(=O)[O-])CCCC3)nn2)cn1,KCCLHJOHNZIWEB-UHFFFAOYSA-M
35664
+ rxn:3:64509:12158:85571,CCc1cc(OS(=O)(=O)F)ccc1NC(=O)c1cncc(-n2cc(C3CC(N4CCCCC4)C3)nn2)c1,BYIVEBJRHDCNQH-UHFFFAOYSA-N
35665
+ rxn:3:64524:18495:73149,Cc1cn(C2CC2)nc1-c1cn(CC2CC(=O)N(c3cc(F)ccc3C(=O)NC[Si](C)(C)C)C2)nn1,UHXRXDPVVMNCAE-UHFFFAOYSA-N
35666
+ rxn:3:6471:64322:95472,CC(C)=CCn1cc(-c2cn(CC3CC(=O)N(c4c(F)cc(F)cc4C(=O)Nc4cccc(OB=O)c4)C3)nn2)cn1,IHMHBZSSQUIANU-UHFFFAOYSA-N
35667
+ rxn:3:6595:60588:128859,CC(C)C[C@H](C(=O)NC1CC(F)(F)C1)n1cc(Cn2ccn3nc(C4CC4)c(C#N)c23)nn1,CKOXBDAKSXRASK-GOSISDBHSA-N
35668
+ rxn:3:6595:60588:66152,CC(C)C[C@H](C(=O)NC1CCC(F)(F)C1)n1cc(Cn2ccn3nc(C4CC4)c(C#N)c23)nn1,GRWBIHINRAOOKS-LRTDYKAYSA-N
35669
+ rxn:3:6614:60588:140637,CC(C)C[C@H](C(=O)NCC1(F)CCC(F)CC1)n1cc(Cn2ccn3ncc(C#N)c23)nn1,NNKQYQOIJHPQQN-IMYXXEESSA-N
35670
+ rxn:3:6963:61928:82060,CC(C)[C@H](C(=O)NOC1CCCC(F)(F)CC1)n1cc(Cn2nc(-c3cccnc3)cc2C#N)nn1,WTPWRALOPDNCLB-LWMIZPGFSA-N
35671
+ rxn:3:6963:62479:74133,CC(C)C(C(=O)NCC1CCCC(F)(F)CC1)n1cc(Cn2nc(-c3cccnc3)cc2C#N)nn1,JGSURZOAQHRWGH-UHFFFAOYSA-N
35672
+ rxn:3:6999:43235:75644,COc1ccc(C#CCn2cc(-c3nccnc3C#N)nn2)c(C(=O)NCC(F)(F)C(OC)C2CC2)c1,GEVUCZTUDLXJFO-UHFFFAOYSA-N
35673
+ rxn:3:7075:43417:168103,CN1CCN(c2ncccc2-c2cn(C3C=CCC(C(=O)Nc4ccc5ccc(S(=O)(=O)[O-])cc5c4)C3)nn2)CC1,ZMINIESRXRIBGQ-UHFFFAOYSA-M
35674
+ rxn:3:709:42910:75644,CC=Cc1cn(CC#Cc2ccc(C(=O)NCC(F)(F)C(OC)C3CC3)c(C)c2)nn1,XLDVYBLRJSDYII-UHFFFAOYSA-N
35675
+ rxn:3:7196:64382:73487,C[Si](C)(C)C1CC(NC(=O)c2c(F)ccc(N3CC(Cn4cc(-c5ccn6nccc6n5)nn4)CC3=O)c2F)C1,VBKXWWMFYLITFD-UHFFFAOYSA-N