urdof7 commited on
Commit
ff76455
·
verified ·
1 Parent(s): baef136

Added 200 molecules from epoch 17716 for Q9BY41

Browse files
Files changed (1) hide show
  1. Q9BY41_molecules.csv +200 -0
Q9BY41_molecules.csv CHANGED
@@ -34369,3 +34369,203 @@ rxn:1:930:63040,CCc1ccnc(N2CC(Cn3cc(CN4C(=O)SC(=Cc5ccc(OC)c(Cl)c5)C4=O)nn3)CC2=O
34369
  rxn:1:930:63272,COc1ccc(N2CC(Cn3cc(CN4C(=O)SC(=Cc5ccc(OC)c(Cl)c5)C4=O)nn3)CC2=O)nc1,PYRFLZTYHQFDCL-UHFFFAOYSA-N
34370
  rxn:1:9422:44936,CC(C)N1CCC(O)(Cn2cc(COc3ccc(Cl)cc3C=C3C(=O)NC(=O)NC3=O)nn2)CC1,PVZLFOJWLNVFAB-UHFFFAOYSA-N
34371
  rxn:1:9422:60947,CC1(CO)CCN(C(=O)Cn2cc(COc3ccc(Cl)cc3C=C3C(=O)NC(=O)NC3=O)nn2)CC1,ZFRLZXDVLGQMIA-UHFFFAOYSA-N
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
34369
  rxn:1:930:63272,COc1ccc(N2CC(Cn3cc(CN4C(=O)SC(=Cc5ccc(OC)c(Cl)c5)C4=O)nn3)CC2=O)nc1,PYRFLZTYHQFDCL-UHFFFAOYSA-N
34370
  rxn:1:9422:44936,CC(C)N1CCC(O)(Cn2cc(COc3ccc(Cl)cc3C=C3C(=O)NC(=O)NC3=O)nn2)CC1,PVZLFOJWLNVFAB-UHFFFAOYSA-N
34371
  rxn:1:9422:60947,CC1(CO)CCN(C(=O)Cn2cc(COc3ccc(Cl)cc3C=C3C(=O)NC(=O)NC3=O)nn2)CC1,ZFRLZXDVLGQMIA-UHFFFAOYSA-N
34372
+ rxn:3:1032:61929:87831,C[C@H](C(=O)Nc1ccc(OCC(C)(F)F)cc1)n1cc(CCN2CCN(C)CC2)nn1,FWWUYIINSGZLRC-MRXNPFEDSA-N
34373
+ rxn:3:1032:61929:99106,C[C@H](C(=O)NCc1ccc(OCC(C)(F)F)cc1)n1cc(CCN2CCN(C)CC2)nn1,PERITWVXMUMASJ-QGZVFWFLSA-N
34374
+ rxn:3:1032:62154:99106,C[C@@H](C(=O)NCc1ccc(OCC(C)(F)F)cc1)n1cc(CCN2CCN(C)CC2)nn1,PERITWVXMUMASJ-KRWDZBQOSA-N
34375
+ rxn:3:1032:62645:99736,CC(C(=O)NCc1ccc(S(=O)(=O)F)cc1)N1CC(Cn2cc(CCN3CCN(C)CC3)nn2)CC1=O,WRQOVPQZSPHEJM-UHFFFAOYSA-N
34376
+ rxn:3:1068:43231:109752,CCc1nc(-c2cn(CC#Cc3cc(OC)cc(C(=O)NCC(OC)C4CC(F)(F)C4)c3)nn2)cs1,PVUZKNNOECONNX-UHFFFAOYSA-N
34377
+ rxn:3:1068:43235:75644,CCc1nc(-c2cn(CC#Cc3ccc(OC)cc3C(=O)NCC(F)(F)C(OC)C3CC3)nn2)cs1,WQOFTNLTBAHBGE-UHFFFAOYSA-N
34378
+ rxn:3:1086:62645:92547,CC(C(=O)Nc1ccc(OS(=O)(=O)F)cc1)N1CC(Cn2cc(CN3CCC(F)(F)CC3)nn2)CC1=O,LREUISCBKBWJOP-UHFFFAOYSA-N
34379
+ rxn:3:1086:62645:95472,CC(C(=O)Nc1cccc(OB=O)c1)N1CC(Cn2cc(CN3CCC(F)(F)CC3)nn2)CC1=O,UZDQEDXRPIORIR-UHFFFAOYSA-N
34380
+ rxn:3:1086:62746:92547,C[C@@H](C(=O)Nc1ccc(OS(=O)(=O)F)cc1)N1CC(Cn2cc(CN3CCC(F)(F)CC3)nn2)CC1=O,LREUISCBKBWJOP-VYRBHSGPSA-N
34381
+ rxn:3:1086:65592:116323,O=C(Cc1nnc(N2CC(Cn3cc(CN4CCC(F)(F)CC4)nn3)CC2=O)[nH]1)Nc1ccc(S(=O)(=O)[O-])cc1,GYWPFQWFVZVAFI-UHFFFAOYSA-M
34382
+ rxn:3:1086:65592:134554,O=C(Cc1nnc(N2CC(Cn3cc(CN4CCC(F)(F)CC4)nn3)CC2=O)[nH]1)Nc1cccc(S(=O)(=O)[O-])c1,OIEMJXBZNUZQJK-UHFFFAOYSA-M
34383
+ rxn:3:11636:58343:122756,CN(C)Cc1cn(CCCc2cc(F)c(F)cc2C(=O)NC2CC[Si](C)(C)CC2)nn1,DFZVMJZJJPWAKT-UHFFFAOYSA-N
34384
+ rxn:3:12155:57888:67830,CC(CC(C)(F)F)NC(=O)c1cccnc1CCCn1cc(C2CC(N(C)C)C2)nn1,WLIIVLKTBRVTHJ-UHFFFAOYSA-N
34385
+ rxn:3:12155:59957:131437,C[C@@H](CC(=O)NCCCC(C)(F)F)n1cc(C2CC(N(C)C)C2)nn1,JTAHJQTUXLSNFG-HSBZDZAISA-N
34386
+ rxn:3:12155:62666:92547,CC(CC(=O)Nc1ccc(OS(=O)(=O)F)cc1)N1CC(Cn2cc(C3CC(N(C)C)C3)nn2)CC1=O,QGIBOSWJXYCAGY-UHFFFAOYSA-N
34387
+ rxn:3:1332:44702:111610,Cc1ncc(-c2cn(CCC#Cc3c(F)cccc3C(=O)NC3(COS(=O)(=O)[O-])CCCC3)nn2)cn1,HAKHMWNMLRMZMW-UHFFFAOYSA-M
34388
+ rxn:3:18019:43044:93442,CCn1nc2c(c1-c1cn(CC#Cc3nccc(C(=O)NCC4(S(=O)(=O)CC)CC4)c3F)nn1)CCC2,SUQUHLKPOHKELN-UHFFFAOYSA-N
34389
+ rxn:3:18022:40856:115085,Cc1cc(C)c(S(=O)(=O)[O-])cc1NC(=O)C1(n2cc(-c3c4c(nn3C3CCCC3)CCC4)nn2)CC1,VHRITGXWIYUGJC-UHFFFAOYSA-M
34390
+ rxn:3:18135:42873:90515,CCn1nc2c(c1-c1cn(CC#Cc3c(F)cccc3C(=O)N[C@H]3CC[C@@H](CS(=O)(=O)F)CC3)nn1)CN(C)CC2,LEBLFTHIBICMJT-BGYRXZFFSA-N
34391
+ rxn:3:18587:40856:115085,Cc1cc(C)c(S(=O)(=O)[O-])cc1NC(=O)C1(n2cc(-c3nn(C4CCC4)cc3C3CCC3)nn2)CC1,IXUPOMDDPPYNOA-UHFFFAOYSA-M
34392
+ rxn:3:1875:49937:95472,CCN1CCN(C(C)(C)c2cn(CC3C(c4cn[nH]c4C(=O)Nc4cccc(OB=O)c4)C3(F)F)nn2)CC1,WJFKUQZWHWBIMZ-UHFFFAOYSA-N
34393
+ rxn:3:1912:49485:77117,CN(C)C(C)(C)c1cn(C2CC(C(=O)NC3(C(C)(F)F)CC3)C2)nn1,AOJCRLKDVQUZBW-UHFFFAOYSA-N
34394
+ rxn:3:1912:62646:95472,CN(C)C(C)(C)c1cn(CC2CC(=O)N(C(C(=O)Nc3cccc(OB=O)c3)C(C)(C)C)C2)nn1,SAKACHIAEUUBMU-UHFFFAOYSA-N
34395
+ rxn:3:2025:62653:84946,CC(C)C(C(=O)NCc1ccc(OS(=O)(=O)F)cc1)N1CC(Cn2cc(C3CCN(C)C3)nn2)CC1=O,CSJHUTKQUZWWIY-UHFFFAOYSA-N
34396
+ rxn:3:22999:49937:122756,C[N+](C)(C)Cc1cn(CC2C(c3cn[nH]c3C(=O)NC3CC[Si](C)(C)CC3)C2(F)F)nn1,ODYLIDCNLUKHMS-UHFFFAOYSA-O
34397
+ rxn:3:23143:42130:100874,CCN1CC(c2cn(CC#Cc3sccc3C(=O)NCC3(OC)CS(=O)(=O)C3)nn2)C1,DKPIFAWVWHHKMR-UHFFFAOYSA-N
34398
+ rxn:3:23143:42180:100874,CCN1CC(c2cn(CC#Cc3ccc(C(=O)NCC4(OC)CS(=O)(=O)C4)o3)nn2)C1,CTHSTCDISGDURQ-UHFFFAOYSA-N
34399
+ rxn:3:23143:42680:100874,CCN1CC(c2cn(CC#Cc3ccc(C(=O)NCC4(OC)CS(=O)(=O)C4)nc3)nn2)C1,LPTJKNBGKDVTSQ-UHFFFAOYSA-N
34400
+ rxn:3:23143:42681:100874,CCN1CC(c2cn(CC#Cc3cccnc3C(=O)NCC3(OC)CS(=O)(=O)C3)nn2)C1,AIZFSAFMTFRGJT-UHFFFAOYSA-N
34401
+ rxn:3:23143:42894:100874,CCN1CC(c2cn(CC#Cc3c(C)cccc3C(=O)NCC3(OC)CS(=O)(=O)C3)nn2)C1,ZDXUHLHXVXYRLG-UHFFFAOYSA-N
34402
+ rxn:3:23143:43044:93442,CCN1CC(c2cn(CC#Cc3nccc(C(=O)NCC4(S(=O)(=O)CC)CC4)c3F)nn2)C1,CNIMNSYOCCQNHN-UHFFFAOYSA-N
34403
+ rxn:3:23188:63988:95472,N#CC1(Cc2cn(CC3CC(=O)N(CC(=O)Nc4cccc(OB=O)c4)C3)nn2)CC(F)(F)C1,VQUWGNMNXYHJFP-UHFFFAOYSA-N
34404
+ rxn:3:23188:65003:95472,N#CC1(Cc2cn(CC3CC(=O)N(c4ncncc4C(=O)Nc4cccc(OB=O)c4)C3)nn2)CC(F)(F)C1,ZSDLEIYDMRSMJF-UHFFFAOYSA-N
34405
+ rxn:3:23733:50803:117595,C[Si](C)(C)c1cn([C@H]2C[C@H](c3cn(-c4ccc(C(=O)NC5CCCC(F)(F)CC5)cc4)nn3)C2)nn1,ZNOMFIMVIAZGJA-ZXGUBIASSA-N
34406
+ rxn:3:23733:61523:130842,C[Si](C)(C)c1cn([C@H]2C[C@H](c3cn(C4(C(=O)Nc5ccc6c(c5)CC(F)(F)O6)CCC4)nn3)C2)nn1,MIUSZARBHXQONB-RZDIXWSQSA-N
34407
+ rxn:3:23733:61523:141810,C[Si](C)(C)c1cn([C@H]2C[C@H](c3cn(C4(C(=O)Nc5cccc6c5CC(F)(F)C6)CCC4)nn3)C2)nn1,YPKOOSSGNYVXEC-IYARVYRRSA-N
34408
+ rxn:3:23734:50803:117595,C[Si](C)(C)c1cn([C@H]2C[C@@H](c3cn(-c4ccc(C(=O)NC5CCCC(F)(F)CC5)cc4)nn3)C2)nn1,ZNOMFIMVIAZGJA-PHTCTRAVSA-N
34409
+ rxn:3:24122:65512:150457,O=C(Nc1ccc(S(=O)(=O)[O-])c2ccccc12)c1cnc(N2CC(Cn3cc(C4CCCN4CC(F)(F)F)nn3)CC2=O)o1,LYNLWKXWWZXCRX-UHFFFAOYSA-M
34410
+ rxn:3:24122:65512:168103,O=C(Nc1ccc2ccc(S(=O)(=O)[O-])cc2c1)c1cnc(N2CC(Cn3cc(C4CCCN4CC(F)(F)F)nn3)CC2=O)o1,UVASSTHVDAHGGZ-UHFFFAOYSA-M
34411
+ rxn:3:24161:62645:92547,CC(C(=O)Nc1ccc(OS(=O)(=O)F)cc1)N1CC(Cn2cc(C3CCC(N(C)C)CC3)nn2)CC1=O,JZRFQWFZVHQDJH-UHFFFAOYSA-N
34412
+ rxn:3:24200:62646:84946,CC(c1cn(CC2CC(=O)N(C(C(=O)NCc3ccc(OS(=O)(=O)F)cc3)C(C)(C)C)C2)nn1)N1CCC1,BKOYUXVPYTUBPH-UHFFFAOYSA-N
34413
+ rxn:3:24206:42679:121443,CC(c1cn(CC#Cc2cncc(C(=O)NOS(C)(=O)=O)c2)nn1)N1CCC(F)(F)CC1,TWOBTRACBCRBLR-UHFFFAOYSA-N
34414
+ rxn:3:28122:49499:136449,CN(C)C1CCn2c(-c3cn(C[C@H]4C[C@H](C(=O)NCCC(C)(F)F)C4)nn3)ccc21,IXEUIVZAEPGPTD-OSPTYYIOSA-N
34415
+ rxn:3:28122:61523:100898,CN(C)C1CCn2c(-c3cn(C4(C(=O)NCCCCC(C)(F)F)CCC4)nn3)ccc21,GIYFPWKMVCDIHC-UHFFFAOYSA-N
34416
+ rxn:3:3045:62746:92547,C[C@@H](C(=O)Nc1ccc(OS(=O)(=O)F)cc1)N1CC(Cn2cc(CCC3CC(F)(F)C3)nn2)CC1=O,GBFQBORIAGFNLA-LBAUFKAWSA-N
34417
+ rxn:3:31045:64327:122756,Cn1cc(-c2cn(CC3CC(=O)N(c4c(F)cccc4C(=O)NC4CC[Si](C)(C)CC4)C3)nn2)c(F)n1,YWNOIBJEHZILJX-UHFFFAOYSA-N
34418
+ rxn:3:31045:64729:84875,Cn1cc(-c2cn(CC3CC(=O)N(c4ccc(C(=O)NC5CCC[Si](C)(C)CC5)cn4)C3)nn2)c(F)n1,YQTIZCVRVHTSKJ-UHFFFAOYSA-N
34419
+ rxn:3:31166:47746:111610,CSc1ncc(-c2cn(-c3c(F)cc4c(=O)c(C(=O)NC5(COS(=O)(=O)[O-])CCCC5)cn(C5CC5)c4c3F)nn2)cn1,ZFDOUZPHFDPSJF-UHFFFAOYSA-M
34420
+ rxn:3:31345:62824:73149,Cc1ccc(-c2cn(CC3CC(=O)N([C@@H](C(=O)NC[Si](C)(C)C)C4=CCC=CC4)C3)nn2)nc1F,WTCSWMFFIUZCQY-WBPHRXDCSA-N
34421
+ rxn:3:31366:62824:73149,Cc1cc(F)nc(-c2cn(CC3CC(=O)N([C@@H](C(=O)NC[Si](C)(C)C)C4=CCC=CC4)C3)nn2)c1,PZPRWVMKQSEUID-VCUSLETLSA-N
34422
+ rxn:3:31814:40856:92433,CN(C)CC1(c2cn(C3(C(=O)NOCC[Si](C)(C)C)CC3)nn2)CC1,YRKXELSNAYYMIA-UHFFFAOYSA-N
34423
+ rxn:3:32206:64961:122756,Cn1cc2c(F)c(-c3cn(CC4CC(=O)N(c5ncc(C(=O)NC6CC[Si](C)(C)CC6)cn5)C4)nn3)c(F)cc2n1,KCLYERWENMGGSH-UHFFFAOYSA-N
34424
+ rxn:3:32379:62824:73149,Cc1cncc(-c2cn(CC3CC(=O)N([C@@H](C(=O)NC[Si](C)(C)C)C4=CCC=CC4)C3)nn2)c1F,UXKPDDHZOIMKCW-VCUSLETLSA-N
34425
+ rxn:3:3717:62746:92547,C[C@@H](C(=O)Nc1ccc(OS(=O)(=O)F)cc1)N1CC(Cn2cc(CCN3CC(C)(C)C3)nn2)CC1=O,YIRQKWNJPQSYDB-BHWOMJMDSA-N
34426
+ rxn:3:3748:49937:95472,CC1(C#N)CCCN(CCc2cn(CC3C(c4cn[nH]c4C(=O)Nc4cccc(OB=O)c4)C3(F)F)nn2)C1,VJZJQWOHZBCNDF-UHFFFAOYSA-N
34427
+ rxn:3:38152:62737:100874,CC[C@@H](C(=O)NCC1(OC)CS(=O)(=O)C1)N1CC(Cn2cc(C3(N(C)C)CC3)nn2)CC1=O,ZPPVWENXINDPNL-LYKKTTPLSA-N
34428
+ rxn:3:3886:64327:73149,CN1CC(c2cn(CC3CC(=O)N(c4c(F)cccc4C(=O)NC[Si](C)(C)C)C3)nn2)C1,VMVKEFBEOOWGBF-UHFFFAOYSA-N
34429
+ rxn:3:3886:64524:73149,CN1CC(c2cn(CC3CC(=O)N(c4cc(F)ccc4C(=O)NC[Si](C)(C)C)C3)nn2)C1,IHJDVUFMRMUICU-UHFFFAOYSA-N
34430
+ rxn:3:3886:64795:73149,CN1CC(c2cn(CC3CC(=O)N(c4ccc(C(=O)NC[Si](C)(C)C)cc4F)C3)nn2)C1,LBVFEQZXUKKDPN-UHFFFAOYSA-N
34431
+ rxn:3:3886:64816:73149,CN1CC(c2cn(CC3CC(=O)N(c4ccc(F)cc4C(=O)NC[Si](C)(C)C)C3)nn2)C1,IRYYYLKZOAVLNS-UHFFFAOYSA-N
34432
+ rxn:3:39006:62824:73149,Cc1cc(F)cnc1-c1cn(CC2CC(=O)N([C@@H](C(=O)NC[Si](C)(C)C)C3=CCC=CC3)C2)nn1,AMIYCFHIZRQAJS-VCUSLETLSA-N
34433
+ rxn:3:39026:61928:87831,CC(C)[C@H](C(=O)Nc1ccc(OCC(C)(F)F)cc1)n1cc(CN2CCN(C)CC2)nn1,HSELWDUOSPAPCB-HXUWFJFHSA-N
34434
+ rxn:3:39026:61929:99106,C[C@H](C(=O)NCc1ccc(OCC(C)(F)F)cc1)n1cc(CN2CCN(C)CC2)nn1,JEZPVLUKPKNWPA-MRXNPFEDSA-N
34435
+ rxn:3:39026:62154:99106,C[C@@H](C(=O)NCc1ccc(OCC(C)(F)F)cc1)n1cc(CN2CCN(C)CC2)nn1,JEZPVLUKPKNWPA-INIZCTEOSA-N
34436
+ rxn:3:39321:61795:85069,CN(C)CCc1cn(CC(C)(C)C(=O)NC2CCC(F)(F)CC2)nn1,HLQAKDIEBXDYBN-UHFFFAOYSA-N
34437
+ rxn:3:40856:1086:84217,CC(C)(CNC(=O)C1(n2cc(CN3CCC(F)(F)CC3)nn2)CC1)CS(=O)(=O)F,KXRSXWANBBRSBR-UHFFFAOYSA-N
34438
+ rxn:3:40856:24204:115085,Cc1cc(C)c(S(=O)(=O)[O-])cc1NC(=O)C1(n2cc(C(C)N3CCC(F)(F)C3)nn2)CC1,JHHDFWAYVCOOSZ-UHFFFAOYSA-M
34439
+ rxn:3:40856:38152:74148,CN(C)C1(c2cn(C3(C(=O)NCC4(S(C)(=O)=O)CC4)CC3)nn2)CC1,XQBLWTUWBJIPOE-UHFFFAOYSA-N
34440
+ rxn:3:40856:39026:84217,CN1CCN(Cc2cn(C3(C(=O)NCC(C)(C)CS(=O)(=O)F)CC3)nn2)CC1,QDOPWEGTXJISBI-UHFFFAOYSA-N
34441
+ rxn:3:40856:7852:84217,CN1CCC(c2cn(C3(C(=O)NCC(C)(C)CS(=O)(=O)F)CC3)nn2)(N(C)C)CC1,NRXQLCQIOBDIOM-UHFFFAOYSA-N
34442
+ rxn:3:40856:7852:84946,CN1CCC(c2cn(C3(C(=O)NCc4ccc(OS(=O)(=O)F)cc4)CC3)nn2)(N(C)C)CC1,DHPJGINCWCGCKB-UHFFFAOYSA-N
34443
+ rxn:3:42132:879:140411,CCC(CC)c1cn(CC#Cc2cscc2C(=O)NCC(OC)C2CCC(F)(F)CC2)nn1,LXFMOHFJQFILPX-UHFFFAOYSA-N
34444
+ rxn:3:42679:12155:82628,CN(C)C1CC(c2cn(CC#Cc3cncc(C(=O)NC(C4CC4)C(C)(F)F)c3)nn2)C1,IPQWWZBNVYJHNO-UHFFFAOYSA-N
34445
+ rxn:3:42680:709:140411,CC=Cc1cn(CC#Cc2ccc(C(=O)NCC(OC)C3CCC(F)(F)CC3)nc2)nn1,OCVAZFUXOKCPRM-UHFFFAOYSA-N
34446
+ rxn:3:42681:12156:92547,O=C(Nc1ccc(OS(=O)(=O)F)cc1)c1ncccc1C#CCn1cc(C2CC(N3CCCC3)C2)nn1,VVCRQAVKIBWJTP-UHFFFAOYSA-N
34447
+ rxn:3:42681:3886:90515,CN1CC(c2cn(CC#Cc3cccnc3C(=O)N[C@H]3CC[C@@H](CS(=O)(=O)F)CC3)nn2)C1,CONFFIZTENFNER-UWUNEBHHSA-N
34448
+ rxn:3:42681:8781:140411,C=CCc1cn(CC#Cc2cccnc2C(=O)NCC(OC)C2CCC(F)(F)CC2)nn1,YBPGBGSDHBOJNR-UHFFFAOYSA-N
34449
+ rxn:3:42683:1032:84217,CN1CCN(CCc2cn(CC#Cc3cc(C(=O)NCC(C)(C)CS(=O)(=O)F)ccn3)nn2)CC1,NDKJGRKRSHEWQZ-UHFFFAOYSA-N
34450
+ rxn:3:42686:12156:129999,O=C(Nc1ccccc1OS(=O)(=O)F)c1cccnc1C#CCn1cc(C2CC(N3CCCC3)C2)nn1,LKVAQIZQZIXSCO-UHFFFAOYSA-N
34451
+ rxn:3:42686:17548:111610,CCn1nc(-c2cn(CC#Cc3ncccc3C(=O)NC3(COS(=O)(=O)[O-])CCCC3)nn2)cc1C,RCWIMJWTNNCLGJ-UHFFFAOYSA-M
34452
+ rxn:3:42686:18723:111610,Cc1cnc(-c2cn(CC#Cc3ncccc3C(=O)NC3(COS(=O)(=O)[O-])CCCC3)nn2)cc1C1CC1,BECHORRFDBYEBF-UHFFFAOYSA-M
34453
+ rxn:3:42688:12158:116323,O=C(Nc1ccc(S(=O)(=O)[O-])cc1)c1cc(C#CCn2cc(C3CC(N4CCCCC4)C3)nn2)ccn1,WZYOFEIABSLTSN-UHFFFAOYSA-M
34454
+ rxn:3:42688:12158:83860,O=C(Nc1cccc(OS(=O)(=O)F)c1)c1cc(C#CCn2cc(C3CC(N4CCCCC4)C3)nn2)ccn1,XCULNIZCXJOMRC-UHFFFAOYSA-N
34455
+ rxn:3:42688:39026:84217,CN1CCN(Cc2cn(CC#Cc3ccnc(C(=O)NCC(C)(C)CS(=O)(=O)F)c3)nn2)CC1,JRTSMVRJLXJTBF-UHFFFAOYSA-N
34456
+ rxn:3:43040:11684:109752,CCCCc1cn(CC#Cc2cnc(F)c(C(=O)NCC(OC)C3CC(F)(F)C3)c2)nn1,DEXFPEZBXVSSGV-UHFFFAOYSA-N
34457
+ rxn:3:43040:29586:140411,CC=C(C)c1cn(CC#Cc2cnc(F)c(C(=O)NCC(OC)C3CCC(F)(F)CC3)c2)nn1,YLBYEVRBIKGKJK-UHFFFAOYSA-N
34458
+ rxn:3:43042:6404:129999,CN1CCCN(c2ncc(-c3cn(CC#Cc4cc(C(=O)Nc5ccccc5OS(=O)(=O)F)c(F)cn4)nn3)cn2)CC1,UWYJWTTYFJQWKH-UHFFFAOYSA-N
34459
+ rxn:3:43044:7075:124826,CN1CCN(c2ncccc2-c2cn(CC#Cc3nccc(C(=O)NC4CC(C)(F)C4)c3F)nn2)CC1,ORJRNZDFWCXAJR-UHFFFAOYSA-N
34460
+ rxn:3:43200:8803:122756,C=CCCc1cn(CC#Cc2cc(F)c(F)cc2C(=O)NC2CC[Si](C)(C)CC2)nn1,WRVAXVMZMJPOOX-UHFFFAOYSA-N
34461
+ rxn:3:43417:24206:129999,CC(c1cn(C2C=CCC(C(=O)Nc3ccccc3OS(=O)(=O)F)C2)nn1)N1CCC(F)(F)CC1,ANXAKLXAAQVHNV-UHFFFAOYSA-N
34462
+ rxn:3:43417:7075:130880,CN1CCN(c2ncccc2-c2cn(C3C=CCC(C(=O)NCC(C)(C)F)C3)nn2)CC1,JSYBNGULJHNRFQ-UHFFFAOYSA-N
34463
+ rxn:3:43417:7075:136687,CN1CCN(c2ncccc2-c2cn(C3C=CCC(C(=O)NCC(C)(F)F)C3)nn2)CC1,QMQUUEWKAYWOGW-UHFFFAOYSA-N
34464
+ rxn:3:44005:12155:84946,CN(C)C1CC(c2cn(CCC#Cc3cscc3C(=O)NCc3ccc(OS(=O)(=O)F)cc3)nn2)C1,JMDSMAMTJBCROD-UHFFFAOYSA-N
34465
+ rxn:3:44005:23143:109752,CCN1CC(c2cn(CCC#Cc3cscc3C(=O)NCC(OC)C3CC(F)(F)C3)nn2)C1,GAZSCRKAOCVFGW-UHFFFAOYSA-N
34466
+ rxn:3:44005:6149:140411,CCc1c(-c2cn(CCC#Cc3cscc3C(=O)NCC(OC)C3CCC(F)(F)CC3)nn2)cnn1C,VBAKIVUNBTUQKE-UHFFFAOYSA-N
34467
+ rxn:3:44514:8781:140411,C=CCc1cn(CCC#Cc2cccnc2C(=O)NCC(OC)C2CCC(F)(F)CC2)nn1,VWHKZMITRAVATL-UHFFFAOYSA-N
34468
+ rxn:3:44516:12155:84946,CN(C)C1CC(c2cn(CCC#Cc3cccc(C(=O)NCc4ccc(OS(=O)(=O)F)cc4)n3)nn2)C1,ARCZKZRCMGMPBA-UHFFFAOYSA-N
34469
+ rxn:3:44516:6148:93435,CC(C)c1c(-c2cn(CCC#Cc3cccc(C(=O)NC4(C)CCC(F)(F)CC4)n3)nn2)cnn1C,YDAGAOAPMXVLAW-UHFFFAOYSA-N
34470
+ rxn:3:44518:6149:140411,CCc1c(-c2cn(CCC#Cc3ncccc3C(=O)NCC(OC)C3CCC(F)(F)CC3)nn2)cnn1C,NWNJUFFHUMYQKJ-UHFFFAOYSA-N
34471
+ rxn:3:44518:6404:92547,CN1CCCN(c2ncc(-c3cn(CCC#Cc4ncccc4C(=O)Nc4ccc(OS(=O)(=O)F)cc4)nn3)cn2)CC1,OHKLMRXDZXNDNQ-UHFFFAOYSA-N
34472
+ rxn:3:44848:709:140411,CC=Cc1cn(CCC#Cc2cnc(C(=O)NCC(OC)C3CCC(F)(F)CC3)c(C)c2)nn1,ZSTPRFJZMQHIDB-UHFFFAOYSA-N
34473
+ rxn:3:47746:2259:92547,CCN1CCC(c2cn(-c3c(F)cc4c(=O)c(C(=O)Nc5ccc(OS(=O)(=O)F)cc5)cn(C5CC5)c4c3F)nn2)CC1,DTSGLBLPXDQTOM-UHFFFAOYSA-N
34474
+ rxn:3:47746:23143:130089,CCN1CC(c2cn(-c3c(F)cc4c(=O)c(C(=O)NCCS(=O)(=O)[O-])cn(C5CC5)c4c3F)nn2)C1,HTOIXVKHVKIDPK-UHFFFAOYSA-M
34475
+ rxn:3:47746:32416:92547,CC1(C#N)CC(c2cn(-c3c(F)cc4c(=O)c(C(=O)Nc5ccc(OS(=O)(=O)F)cc5)cn(C5CC5)c4c3F)nn2)C1,HEDXJBJLHPLXOG-UHFFFAOYSA-N
34476
+ rxn:3:47746:34488:111610,CCn1nccc1-c1cn(-c2c(F)cc3c(=O)c(C(=O)NC4(COS(=O)(=O)[O-])CCCC4)cn(C4CC4)c3c2F)nn1,GHNJYNKWZRCPEJ-UHFFFAOYSA-M
34477
+ rxn:3:47746:39321:84946,CN(C)CCc1cn(-c2c(F)cc3c(=O)c(C(=O)NCc4ccc(OS(=O)(=O)F)cc4)cn(C4CC4)c3c2F)nn1,QCXWPUQJGBFQIW-UHFFFAOYSA-N
34478
+ rxn:3:47746:6149:111610,CCc1c(-c2cn(-c3c(F)cc4c(=O)c(C(=O)NC5(COS(=O)(=O)[O-])CCCC5)cn(C5CC5)c4c3F)nn2)cnn1C,IAPAIZJLLCNQRO-UHFFFAOYSA-M
34479
+ rxn:3:47746:7075:136687,CN1CCN(c2ncccc2-c2cn(-c3c(F)cc4c(=O)c(C(=O)NCC(C)(F)F)cn(C5CC5)c4c3F)nn2)CC1,DGGCCNRZIVGSFV-UHFFFAOYSA-N
34480
+ rxn:3:49485:1022:82628,CCN(C)CCc1cn(C2CC(C(=O)NC(C3CC3)C(C)(F)F)C2)nn1,ACYNNUSZOZXEJK-UHFFFAOYSA-N
34481
+ rxn:3:49485:1086:105340,O=C(NCCS(=O)(=O)F)C1CC(n2cc(CN3CCC(F)(F)CC3)nn2)C1,LCOGFVOHIJHTDD-UHFFFAOYSA-N
34482
+ rxn:3:49485:6404:132271,Cc1cc(C)c(S(=O)(=O)F)cc1NC(=O)C1CC(n2cc(-c3cnc(N4CCCN(C)CC4)nc3)nn2)C1,IZQSSTTVFNVXMU-UHFFFAOYSA-N
34483
+ rxn:3:49499:31814:84946,CN(C)CC1(c2cn(C[C@H]3C[C@H](C(=O)NCc4ccc(OS(=O)(=O)F)cc4)C3)nn2)CC1,DBJYPNYSSNAPLJ-QAQDUYKDSA-N
34484
+ rxn:3:49508:29726:81931,O=C(C#Cc1cccc(-n2cc(C3=CCCCCCCCCCC3)nn2)c1)NCc1ccc(S(=O)(=O)F)s1,QSYDPRRQZGOWBM-UHFFFAOYSA-N
34485
+ rxn:3:49508:8:111610,O=C(C#Cc1cccc(-n2cc(-c3ccc(N4CCCC4)nn3)nn2)c1)NC1(COS(=O)(=O)[O-])CCCC1,WPVUCCAPHFHHHR-UHFFFAOYSA-M
34486
+ rxn:3:49518:12156:116323,O=C(Nc1ccc(S(=O)(=O)[O-])cc1)C1C(c2cccc(-n3cc(C4CC(N5CCCC5)C4)nn3)c2)C1(F)F,AAIQTWCJEHXDPE-UHFFFAOYSA-M
34487
+ rxn:3:49937:1032:129999,CN1CCN(CCc2cn(CC3C(c4cn[nH]c4C(=O)Nc4ccccc4OS(=O)(=O)F)C3(F)F)nn2)CC1,KGEXKWLVQKRYQV-UHFFFAOYSA-N
34488
+ rxn:3:49937:1032:92547,CN1CCN(CCc2cn(CC3C(c4cn[nH]c4C(=O)Nc4ccc(OS(=O)(=O)F)cc4)C3(F)F)nn2)CC1,XXYOCMBJCOHMFG-UHFFFAOYSA-N
34489
+ rxn:3:49937:6403:83860,CN1CCN(c2ncc(-c3cn(CC4C(c5cn[nH]c5C(=O)Nc5cccc(OS(=O)(=O)F)c5)C4(F)F)nn3)cn2)CC1,ZFJSOUJCEQAZPZ-UHFFFAOYSA-N
34490
+ rxn:3:49937:6403:92547,CN1CCN(c2ncc(-c3cn(CC4C(c5cn[nH]c5C(=O)Nc5ccc(OS(=O)(=O)F)cc5)C4(F)F)nn3)cn2)CC1,KWVDKPJFUIYCFC-UHFFFAOYSA-N
34491
+ rxn:3:49937:6404:83860,CN1CCCN(c2ncc(-c3cn(CC4C(c5cn[nH]c5C(=O)Nc5cccc(OS(=O)(=O)F)c5)C4(F)F)nn3)cn2)CC1,CVYFMPQJVVOZQG-UHFFFAOYSA-N
34492
+ rxn:3:49937:7075:129999,CN1CCN(c2ncccc2-c2cn(CC3C(c4cn[nH]c4C(=O)Nc4ccccc4OS(=O)(=O)F)C3(F)F)nn2)CC1,QUGLUBVENAWXJR-UHFFFAOYSA-N
34493
+ rxn:3:50979:28204:116323,C=C1CN2CCCC2(c2cn(CC3C(c4cc(CC(=O)Nc5ccc(S(=O)(=O)[O-])cc5)ccc4F)C3(F)F)nn2)C1,JUYPNJKZZSBJSA-UHFFFAOYSA-M
34494
+ rxn:3:50979:28204:126672,C=C1CN2CCCC2(c2cn(CC3C(c4cc(CC(=O)Nc5ccccc5S(=O)(=O)[O-])ccc4F)C3(F)F)nn2)C1,JGWRXLQKBTUQQE-UHFFFAOYSA-M
34495
+ rxn:3:50980:28204:116323,C=C1CN2CCCC2(c2cn(CC3C(c4ccc(CC(=O)Nc5ccc(S(=O)(=O)[O-])cc5)cc4F)C3(F)F)nn2)C1,DOQVYUDLJQLRFW-UHFFFAOYSA-M
34496
+ rxn:3:50980:28204:126672,C=C1CN2CCCC2(c2cn(CC3C(c4ccc(CC(=O)Nc5ccccc5S(=O)(=O)[O-])cc4F)C3(F)F)nn2)C1,HPJCCQDLSPWXLA-UHFFFAOYSA-M
34497
+ rxn:3:51019:28204:126672,C=C1CN2CCCC2(c2cn(CC3C(c4c(F)cc(C(=O)Nc5ccccc5S(=O)(=O)[O-])cc4F)C3(F)F)nn2)C1,SPPIPDBGEXNNGB-UHFFFAOYSA-M
34498
+ rxn:3:51020:28204:116323,C=C1CN2CCCC2(c2cn(CC3C(c4cc(C(=O)Nc5ccc(S(=O)(=O)[O-])cc5)c(F)cc4F)C3(F)F)nn2)C1,WZDTWNZZVGOXBK-UHFFFAOYSA-M
34499
+ rxn:3:51428:14351:134554,N#CC12CC(c3cn(CC4C(c5c(F)c(F)c(C(=O)Nc6cccc(S(=O)(=O)[O-])c6)c(F)c5F)C4(F)F)nn3)(C1)C2,LAKDCAYZFXWSTH-UHFFFAOYSA-M
34500
+ rxn:3:543:64276:166312,O=C1CC(Cn2cc(-c3c(F)c(F)nc(F)c3F)nn2)CN1[C@H]1CC[C@@H](C(=O)Nc2ccc3ccccc3c2S(=O)(=O)[O-])CC1,BRHOMATVZJYHEI-ZNXRZULTSA-M
34501
+ rxn:3:5478:59957:117026,C[C@@H](CC(=O)Nc1ccc(OC2CC2(F)F)cc1)n1cc(CN2CCC(N(C)C)C2)nn1,MPFOPAOSFFNIDG-IJNIYJAUSA-N
34502
+ rxn:3:56434:29454:116323,O=C(Cc1ccc(C2CC2Cn2cc(C[N+]34CN5CN(CN(C5)C3)C4)nn2)c(F)c1)Nc1ccc(S(=O)(=O)[O-])cc1,KFYBOADENQADCO-UHFFFAOYSA-N
34503
+ rxn:3:56860:28204:116323,C=C1CN2CCCC2(c2cn(CC3CC3c3c(F)c(F)c(C(=O)Nc4ccc(S(=O)(=O)[O-])cc4)c(F)c3F)nn2)C1,QAZULXWCBHDAHQ-UHFFFAOYSA-M
34504
+ rxn:3:57295:6148:115910,CC(C)c1c(-c2cn(CCCc3sccc3C(=O)NOCC3CCC(F)(F)CC3)nn2)cnn1C,MBNRRXYTSNAFKA-UHFFFAOYSA-N
34505
+ rxn:3:57297:6148:134443,CC(C)c1c(-c2cn(CCCc3cscc3C(=O)NC(C)C3CCC(F)(F)CC3)nn2)cnn1C,YQRVDTFKBIHETB-UHFFFAOYSA-N
34506
+ rxn:3:58257:709:140411,CC=Cc1cn(CCCc2cnc(C(=O)NCC(OC)C3CCC(F)(F)CC3)c(C)c2)nn1,HKRIYYPWKZZJMS-UHFFFAOYSA-N
34507
+ rxn:3:59446:1032:68090,CN1CCN(CCc2cn([C@H]3C[C@@H](C(=O)Nc4cccc(CS(=O)(=O)F)c4)C3)nn2)CC1,FKNQPAIPDWWJKC-MSEWRSJXSA-N
34508
+ rxn:3:59446:16806:85069,CCc1c(-c2cn([C@H]3C[C@@H](C(=O)NC4CCC(F)(F)CC4)C3)nn2)cnn1CCN(C)C,YIIAWNOJKFPDSU-WOVMCDHWSA-N
34509
+ rxn:3:59446:28122:73295,CN(C)C1CCn2c(-c3cn([C@H]4C[C@@H](C(=O)NC5C(C)(C)C5(F)F)C4)nn3)ccc21,GTPXLXDRAYQNEQ-KMNGMJPCSA-N
34510
+ rxn:3:59446:31769:129999,O=C(Nc1ccccc1OS(=O)(=O)F)[C@H]1C[C@@H](n2cc(C3=CCC(F)(F)CC3)nn2)C1,JFEUVBJQJAPILX-OKILXGFUSA-N
34511
+ rxn:3:59842:23188:88461,CCC(C(C)C)C(C)NC(=O)[C@H]1CC=C[C@H](n2cc(CC3(C#N)CC(F)(F)C3)nn2)C1,YSHCHVDUBLHJOS-HECZYDGTSA-N
34512
+ rxn:3:60580:6404:99736,C=CC[C@@H](C(=O)NCc1ccc(S(=O)(=O)F)cc1)n1cc(-c2cnc(N3CCCN(C)CC3)nc2)nn1,WCVCBTPXBFZDLN-QFIPXVFZSA-N
34513
+ rxn:3:60588:38152:105340,CC(C)C[C@H](C(=O)NCCS(=O)(=O)F)n1cc(C2(N(C)C)CC2)nn1,WYTCLNYBKOTEHO-GFCCVEGCSA-N
34514
+ rxn:3:60588:6614:139313,CC(C)C[C@H](C(=O)NC1CCC(C(C)(C)F)CC1)n1cc(Cn2ccn3ncc(C#N)c23)nn1,CKBGWRQWBVOJLK-GZNCHQMQSA-N
34515
+ rxn:3:6123:61524:137509,Cc1cc(NC(=O)C2(n3cc(-c4cnn(C)c4C4CCCCC4)nn3)CCCC2)cc(S(C)(=O)=O)c1,URUKGGWXCGBUNV-UHFFFAOYSA-N
34516
+ rxn:3:61523:1032:68090,CN1CCN(CCc2cn(C3(C(=O)Nc4cccc(CS(=O)(=O)F)c4)CCC3)nn2)CC1,ZRVUWHTXVANZAU-UHFFFAOYSA-N
34517
+ rxn:3:61523:1032:84217,CN1CCN(CCc2cn(C3(C(=O)NCC(C)(C)CS(=O)(=O)F)CCC3)nn2)CC1,HBVYXTMODFWPTN-UHFFFAOYSA-N
34518
+ rxn:3:61523:31769:151955,O=C(Nc1ccc2ccc(OS(=O)(=O)F)cc2c1)C1(n2cc(C3=CCC(F)(F)CC3)nn2)CCC1,DDNPNHBTJYBZFN-UHFFFAOYSA-N
34519
+ rxn:3:61523:7852:116323,CN1CCC(c2cn(C3(C(=O)Nc4ccc(S(=O)(=O)[O-])cc4)CCC3)nn2)(N(C)C)CC1,KDDJSUDPDFYXHR-UHFFFAOYSA-M
34520
+ rxn:3:61524:12158:146278,O=C(Nc1ccc2cc(S(=O)(=O)[O-])ccc2c1)C1(n2cc(C3CC(N4CCCCC4)C3)nn2)CCCC1,SNSSHAHPDQXPFN-UHFFFAOYSA-M
34521
+ rxn:3:61524:6404:92547,CN1CCCN(c2ncc(-c3cn(C4(C(=O)Nc5ccc(OS(=O)(=O)F)cc5)CCCC4)nn3)cn2)CC1,ZEFJTZPNAUDDKH-UHFFFAOYSA-N
34522
+ rxn:3:6164:49127:120322,CCOC(Cn1cc(C2CC[Si](C)(C)C2)nn1)C(=O)NCC1(CS(=O)(=O)F)CC1,ATKWVCNIODLWQL-UHFFFAOYSA-N
34523
+ rxn:3:61928:709:109752,CC=Cc1cn([C@@H](C(=O)NCC(OC)C2CC(F)(F)C2)C(C)C)nn1,UTBJHHZHGLUIGS-YSSOQSIOSA-N
34524
+ rxn:3:62154:1086:129974,C[C@@H](C(=O)NCc1ccc(CS(=O)(=O)F)cc1)n1cc(CN2CCC(F)(F)CC2)nn1,NLXXEBBKUVLQAJ-AWEZNQCLSA-N
34525
+ rxn:3:62154:12155:82628,C[C@@H](C(=O)NC(C1CC1)C(C)(F)F)n1cc(C2CC(N(C)C)C2)nn1,OZJCEISVEYXJBE-JKUIUPISSA-N
34526
+ rxn:3:62284:6148:85069,CC(C)C[C@@H](C(=O)NC1CCC(F)(F)CC1)n1cc(-c2cnn(C)c2C(C)C)nn1,FQSCDEZELZZUAL-SFHVURJKSA-N
34527
+ rxn:3:62284:6614:96700,CC(C)C[C@@H](C(=O)NC1CC2(C1)CC(F)(F)C2)n1cc(Cn2ccn3ncc(C#N)c23)nn1,SYZSLZDBXOHDID-SFHVURJKSA-N
34528
+ rxn:3:62284:6826:71532,CC(C)C[C@@H](C(=O)NC1CC2(CCC(F)(F)CC2)C1)n1cc(Cn2cc(C#N)c(-c3cccnc3)n2)nn1,OBEVLUYREQRHPP-QHCPKHFHSA-N
34529
+ rxn:3:62479:1032:129974,CC(C)C(C(=O)NCc1ccc(CS(=O)(=O)F)cc1)n1cc(CCN2CCN(C)CC2)nn1,OZHGXRXFQYINRS-UHFFFAOYSA-N
34530
+ rxn:3:62479:1032:84217,CC(C)C(C(=O)NCC(C)(C)CS(=O)(=O)F)n1cc(CCN2CCN(C)CC2)nn1,LNBYWLGFKBOCIM-UHFFFAOYSA-N
34531
+ rxn:3:62479:39026:84217,CC(C)C(C(=O)NCC(C)(C)CS(=O)(=O)F)n1cc(CN2CCN(C)CC2)nn1,AUKGDHAVRKGLRZ-UHFFFAOYSA-N
34532
+ rxn:3:62645:31045:122756,CC(C(=O)NC1CC[Si](C)(C)CC1)N1CC(Cn2cc(-c3cn(C)nc3F)nn2)CC1=O,RCSBJZUERLDQGK-UHFFFAOYSA-N
34533
+ rxn:3:62645:39026:118526,CC(C(=O)Nc1cc2ccccc2oc1=O)N1CC(Cn2cc(CN3CCN(C)CC3)nn2)CC1=O,BOVOGELRFJKYFV-UHFFFAOYSA-N
34534
+ rxn:3:62645:6404:114260,CC(C(=O)Nc1ccc(S(=O)(=O)F)cc1)N1CC(Cn2cc(-c3cnc(N4CCCN(C)CC4)nc3)nn2)CC1=O,URTPSCMNONQVBZ-UHFFFAOYSA-N
34535
+ rxn:3:62646:39331:95472,CC(C)C=Cc1cn(CC2CC(=O)N(C(C(=O)Nc3cccc(OB=O)c3)C(C)(C)C)C2)nn1,UDXKMSORIRQXCJ-UHFFFAOYSA-N
34536
+ rxn:3:62646:6403:95472,CN1CCN(c2ncc(-c3cn(CC4CC(=O)N(C(C(=O)Nc5cccc(OB=O)c5)C(C)(C)C)C4)nn3)cn2)CC1,JHRFUOJDTNWDET-UHFFFAOYSA-N
34537
+ rxn:3:62650:39321:95472,CN(C)CCc1cn(CC2CC(=O)N([C@H](C(=O)Nc3cccc(OB=O)c3)C(C)(C)C)C2)nn1,VBADBUKHUDKEBN-CAWMZFRYSA-N
34538
+ rxn:3:62662:709:71376,CC=Cc1cn(CC2CC(=O)N([C@H](C(=O)NC(C)C3CC4(C3)CC4(F)F)C(C)C)C2)nn1,GCBODCAJSIDMAJ-FQYNAJQUSA-N
34539
+ rxn:3:62669:24206:95472,CC(CN1CC(Cn2cc(C(C)N3CCC(F)(F)CC3)nn2)CC1=O)C(=O)Nc1cccc(OB=O)c1,MHZXRQMLZVXPSM-UHFFFAOYSA-N
34540
+ rxn:3:62669:29586:116323,CC=C(C)c1cn(CC2CC(=O)N(CC(C)C(=O)Nc3ccc(S(=O)(=O)[O-])cc3)C2)nn1,LQMKCKZNBGUKEM-UHFFFAOYSA-M
34541
+ rxn:3:62669:38152:92547,CC(CN1CC(Cn2cc(C3(N(C)C)CC3)nn2)CC1=O)C(=O)Nc1ccc(OS(=O)(=O)F)cc1,UAWNNZKUYLYTDH-UHFFFAOYSA-N
34542
+ rxn:3:62669:6404:114260,CC(CN1CC(Cn2cc(-c3cnc(N4CCCN(C)CC4)nc3)nn2)CC1=O)C(=O)Nc1ccc(S(=O)(=O)F)cc1,DBRQVKTZGOYAAU-UHFFFAOYSA-N
34543
+ rxn:3:62722:8634:105340,CCC(C(=O)NCCS(=O)(=O)F)N1CC(Cn2cc(C3(N(C)C)CCC3)nn2)CC1=O,MEBFGPRXNQMSLJ-UHFFFAOYSA-N
34544
+ rxn:3:62781:2850:73149,CN(C)c1ncccc1-c1cn(CC2CC(=O)N(C(C(=O)NC[Si](C)(C)C)C3CC3)C2)nn1,JRXSGHZXWCCFIW-UHFFFAOYSA-N
34545
+ rxn:3:62819:17647:115085,CCC(CC)n1nc(-c2cn(Cc3ccc(C(=O)Nc4cc(S(=O)(=O)[O-])c(C)cc4C)cn3)nn2)cc1C1CCCC1,OSNBGDRCXRHGPH-UHFFFAOYSA-M
34546
+ rxn:3:62824:23623:95472,CC(c1cn(CC2CC(=O)N([C@@H](C(=O)Nc3cccc(OB=O)c3)C3=CCC=CC3)C2)nn1)n1ccnc1,DQFOCHHJHSSGRS-ZPHNUYGRSA-N
34547
+ rxn:3:62824:29586:73295,CC=C(C)c1cn(CC2CC(=O)N([C@@H](C(=O)NC3C(C)(C)C3(F)F)C3=CCC=CC3)C2)nn1,RUJLELFIQQMHFM-PWOUQQLPSA-N
34548
+ rxn:3:62824:32201:73295,CC(C)c1cncc(-c2cn(CC3CC(=O)N([C@@H](C(=O)NC4C(C)(C)C4(F)F)C4=CCC=CC4)C3)nn2)c1,FWUQXMRDMXFGPS-RMIBCPJUSA-N
34549
+ rxn:3:62824:34484:137347,CC(C)n1nccc1-c1cn(CC2CC(=O)N([C@@H](C(=O)NOCC3CC3(F)F)C3=CCC=CC3)C2)nn1,HIIWBSJWHMGASQ-MCSCQSGASA-N
34550
+ rxn:3:62824:34484:73295,CC(C)n1nccc1-c1cn(CC2CC(=O)N([C@@H](C(=O)NC3C(C)(C)C3(F)F)C3=CCC=CC3)C2)nn1,MPUBFSFHQSRAMU-XAHYOPIXSA-N
34551
+ rxn:3:62824:34484:98324,CC(C)n1nccc1-c1cn(CC2CC(=O)N([C@@H](C(=O)N[C@H]3[C@H](C)C3(F)F)C3=CCC=CC3)C2)nn1,MKYLLNAWENNSKO-OWPZRIJASA-N
34552
+ rxn:3:62824:35117:73149,C=C(C)c1cn(CC2CC(=O)N([C@@H](C(=O)NC[Si](C)(C)C)C3=CCC=CC3)C2)nn1,WHUJYRQANJDQGY-FBLFFUNLSA-N
34553
+ rxn:3:62824:6148:137347,CC(C)c1c(-c2cn(CC3CC(=O)N([C@@H](C(=O)NOCC4CC4(F)F)C4=CCC=CC4)C3)nn2)cnn1C,XVQQGOYEBWEUEH-VWLBVBLESA-N
34554
+ rxn:3:62824:8781:73149,C=CCc1cn(CC2CC(=O)N([C@@H](C(=O)NC[Si](C)(C)C)C3=CCC=CC3)C2)nn1,UGYOTBHRQRTPGV-FBLFFUNLSA-N
34555
+ rxn:3:63332:6149:136687,CCc1c(-c2cn(CC3CC(=O)N(c4cc(OC)cc(C(=O)NCC(C)(F)F)c4)C3)nn2)cnn1C,PPRKRNGSAXUREI-UHFFFAOYSA-N
34556
+ rxn:3:63706:30313:109752,CCn1ccc(-c2cn(CC3CC(=O)N(c4cc(C)cc(C(=O)NCC(OC)C5CC(F)(F)C5)c4)C3)nn2)n1,PPQFUZOUHVWBBU-UHFFFAOYSA-N
34557
+ rxn:3:63706:39026:84217,Cc1cc(C(=O)NCC(C)(C)CS(=O)(=O)F)cc(N2CC(Cn3cc(CN4CCN(C)CC4)nn3)CC2=O)c1,YRBPEKZLOAJRCV-UHFFFAOYSA-N
34558
+ rxn:3:6380:42873:111610,Cc1cc(-c2cn(CC#Cc3c(F)cccc3C(=O)NC3(COS(=O)(=O)[O-])CCCC3)nn2)nc(C2CC2)n1,ZKVVNXOKXWYPSI-UHFFFAOYSA-M
34559
+ rxn:3:6389:44926:121390,CCc1cnc(-c2cn(CCC#Cc3cc(F)c(F)cc3C(=O)NC3C[C@H](OC)[C@@H](OC)C3)nn2)nc1,LGKYBYIESVADNK-ZEQRLZLVSA-N
34560
+ rxn:3:6405:43040:111610,N#Cc1ncc(-c2cn(CC#Cc3cnc(F)c(C(=O)NC4(COS(=O)(=O)[O-])CCCC4)c3)nn2)cn1,JVPYBQBGFHVGTN-UHFFFAOYSA-M
34561
+ rxn:3:64315:6404:97485,CN1CCCN(c2ncc(-c3cn(CC4CC(=O)N(c5cc(F)c(F)cc5C(=O)Nc5cccs5)C4)nn3)cn2)CC1,OAFJZRMQLAAEBK-UHFFFAOYSA-N
34562
+ rxn:3:64994:37440:108283,CCn1ncc(C)c1-c1cccc(-c2cn(CC3CC(=O)N(c4ncccc4C(=O)NC4(C(C)(F)F)CCC4)C3)nn2)c1,DIFSCKFBONMUCV-UHFFFAOYSA-N
34563
+ rxn:3:6581:49485:84946,CCc1cc2n(n1)CCN(Cc1cn(C3CC(C(=O)NCc4ccc(OS(=O)(=O)F)cc4)C3)nn1)C2,JUJHHNVADOJJJK-UHFFFAOYSA-N
34564
+ rxn:3:7049:49485:106831,Cc1cc(C)c(S(C)(=O)=O)cc1NC(=O)C1CC(n2cc(-c3cccnc3N3CCCCCC3)nn2)C1,QTYAPPDHMWMJRS-UHFFFAOYSA-N
34565
+ rxn:3:7075:64315:70771,CN1CCN(c2ncccc2-c2cn(CC3CC(=O)N(c4cc(F)c(F)cc4C(=O)Nc4ccc(=O)oc4)C3)nn2)CC1,RBLATQBNVLDHJL-UHFFFAOYSA-N
34566
+ rxn:3:709:42132:116760,CC=Cc1cn(CC#Cc2cscc2C(=O)N[C@H]2CC[Si](C)(C)CC[C@@H]2OC)nn1,YOIRBGNSGXGXKN-SFTDATJTSA-N
34567
+ rxn:3:709:42689:116760,CC=Cc1cn(CC#Cc2cnccc2C(=O)N[C@H]2CC[Si](C)(C)CC[C@@H]2OC)nn1,STBKEJIBWMXDOU-VXKWHMMOSA-N
34568
+ rxn:3:709:61795:109752,CC=Cc1cn(CC(C)(C)C(=O)NCC(OC)C2CC(F)(F)C2)nn1,TXXGWOKBBMDDDB-UHFFFAOYSA-N
34569
+ rxn:3:709:62824:131709,CC=Cc1cn(CC2CC(=O)N([C@@H](C(=O)NCC[Si](C)(C)C)C3=CCC=CC3)C2)nn1,WEBFHFIQBZKOSQ-LMNIDFBRSA-N
34570
+ rxn:3:8781:44926:122756,C=CCc1cn(CCC#Cc2cc(F)c(F)cc2C(=O)NC2CC[Si](C)(C)CC2)nn1,JFQAFNJGWVIHDC-UHFFFAOYSA-N
34571
+ rxn:3:981:62824:73149,CC(c1cn(CC2CC(=O)N([C@@H](C(=O)NC[Si](C)(C)C)C3=CCC=CC3)C2)nn1)N(C)C,DCLIWNYKMUVXPB-RWWKDMOOSA-N