Hugging Face's logo

Datasets:
Metanova
/
Submission-Archive

Modalities:
Text
Formats:
csv
Size:
1M - 10M
Libraries:
Datasets
Dask
Polars
Dataset card Data Studio Files
xet
Community
1
urdof7 commited on
Commit
85ba4c6
·
verified ·
1 Parent(s): 49bf4d9

Added 291 molecules from epoch 17418 for O15379

Browse files
Files changed (1) hide show
  1. O15379_molecules.csv +291 -0
O15379_molecules.csv CHANGED
@@ -24813,3 +24813,294 @@ rxn:1:757:44586,CN(Cc1cn(CCC#Cc2cnc3cc[nH]c3c2)nn1)C(=O)CC1CC(C)(C)NC(C)(C)C1,HO
24813
  rxn:1:757:44597,CN(Cc1cn(CCC#Cc2nc3ccccc3s2)nn1)C(=O)CC1CC(C)(C)NC(C)(C)C1,ZHCVADRDAIXBJQ-UHFFFAOYSA-N
24814
  rxn:1:757:50573,CN(Cc1cn(CC2C(c3ccc4[nH]c(=O)[nH]c4c3)C2(F)F)nn1)C(=O)CC1CC(C)(C)NC(C)(C)C1,YQSIXNSKYWVQAJ-UHFFFAOYSA-N
24815
  rxn:1:757:54329,CN(Cc1cn(CCC2C(c3ccc4[nH]c(=O)[nH]c4c3)C2(F)F)nn1)C(=O)CC1CC(C)(C)NC(C)(C)C1,LIBBFMKZIUSBAI-UHFFFAOYSA-N
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
24813
  rxn:1:757:44597,CN(Cc1cn(CCC#Cc2nc3ccccc3s2)nn1)C(=O)CC1CC(C)(C)NC(C)(C)C1,ZHCVADRDAIXBJQ-UHFFFAOYSA-N
24814
  rxn:1:757:50573,CN(Cc1cn(CC2C(c3ccc4[nH]c(=O)[nH]c4c3)C2(F)F)nn1)C(=O)CC1CC(C)(C)NC(C)(C)C1,YQSIXNSKYWVQAJ-UHFFFAOYSA-N
24815
  rxn:1:757:54329,CN(Cc1cn(CCC2C(c3ccc4[nH]c(=O)[nH]c4c3)C2(F)F)nn1)C(=O)CC1CC(C)(C)NC(C)(C)C1,LIBBFMKZIUSBAI-UHFFFAOYSA-N
24816
+ rxn:3:11519:59852:140472,C=C(C)C[N+](C)(C)Cc1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NC4CCC(CS(=O)(=O)F)CC4)C3)C2)nn1,FCBWVJUOTQUJFS-IILHSBQQSA-O
24817
+ rxn:3:11788:62824:134203,C[Si]1(C)CCC(NC(=O)[C@@H](C2=CCC=CC2)N2CC(Cn3cc(-c4cnc(C5(F)CCC5)s4)nn3)CC2=O)C1,RHESEUVPPDKZOB-BPOAOHNVSA-N
24818
+ rxn:3:12138:62824:104682,COCC1(NC(=O)[C@@H](C2=CCC=CC2)N2CC(Cn3cc(C(F)(F)c4cccnc4)nn3)CC2=O)COC1,KTWQLPOIFAIYLX-WBPHRXDCSA-N
24819
+ rxn:3:1754:62782:100710,CC(NC(=O)C(C1CCCC1)N1CC(Cn2cc(CSc3ccc(F)c(F)c3)nn2)CC1=O)C1CSC1,PXPUDEQVFJCQBA-UHFFFAOYSA-N
24820
+ rxn:3:1754:62824:93942,CC(NC(=O)[C@@H](C1=CCC=CC1)N1CC(Cn2cc(CSc3ccc(F)c(F)c3)nn2)CC1=O)C1CCC1,KJFCTUWVBLRLCA-AVEQNKPZSA-N
24821
+ rxn:3:20537:54804:104288,CC(C1CCCC1)n1nc(C2CC2)cc1-c1cn(CCC2C(c3ccc4[nH]nc(C(=O)Nc5cccccc5=O)c4c3)C2(F)F)nn1,TYFWQXWFDHIIOM-UHFFFAOYSA-N
24822
+ rxn:3:20851:51281:134358,CCC(C)n1nc(C2CCC2)cc1-c1cn(CC2C(c3ccc(C4(C(=O)NC(C)=[Se])CC4)cc3)C2(F)F)nn1,MLWXGQQTEUWWSD-UHFFFAOYSA-N
24823
+ rxn:3:20851:51282:134358,CCC(C)n1nc(C2CCC2)cc1-c1cn(CC2C(c3cccc(C4(C(=O)NC(C)=[Se])CC4)c3)C2(F)F)nn1,NSWWQQOWWANPOL-UHFFFAOYSA-N
24824
+ rxn:3:20852:53841:71470,CC(C1CCC1)n1nc(C2CCC2)cc1-c1cn(CCC2C(c3scnc3C(=O)Nc3ccsc3)C2(F)F)nn1,KLVPNDUCWXKPHH-UHFFFAOYSA-N
24825
+ rxn:3:20852:54804:104288,CC(C1CCC1)n1nc(C2CCC2)cc1-c1cn(CCC2C(c3ccc4[nH]nc(C(=O)Nc5cccccc5=O)c4c3)C2(F)F)nn1,XCCVDMJDHXAESC-UHFFFAOYSA-N
24826
+ rxn:3:20852:54804:97485,CC(C1CCC1)n1nc(C2CCC2)cc1-c1cn(CCC2C(c3ccc4[nH]nc(C(=O)Nc5cccs5)c4c3)C2(F)F)nn1,OPVMQCJIGKXSBA-UHFFFAOYSA-N
24827
+ rxn:3:21151:51042:76320,CCC(C)n1nc(C2CCCCC2)cc1-c1cn(CC2C(c3ccc(OC)c(C(=O)Nc4cscc4C)c3)C2(F)F)nn1,YJXLEZCRQPQRCJ-UHFFFAOYSA-N
24828
+ rxn:3:21970:62466:75311,CC(C1CC1)n1nc(C2CCCC2)cc1-c1cn(C2CCC(C(=O)Nc3ccc(CC(C)(F)F)cc3)C3CCC32)nn1,STEPNZLBXXGRMN-UHFFFAOYSA-N
24829
+ rxn:3:21974:51042:83480,CCC(C)n1nc(C2CCCC2)cc1-c1cn(CC2C(c3ccc(OC)c(C(=O)NC(C)C)c3)C2(F)F)nn1,OLJZVJFPZNFZNQ-UHFFFAOYSA-N
24830
+ rxn:3:21974:51042:92663,CCC(C)n1nc(C2CCCC2)cc1-c1cn(CC2C(c3ccc(OC)c(C(=O)Nc4ccsc4C)c3)C2(F)F)nn1,GJVRZTSSXZLCTQ-UHFFFAOYSA-N
24831
+ rxn:3:23188:65592:133237,COCc1cccc(NC(=O)Cc2nnc(N3CC(Cn4cc(CC5(C#N)CC(F)(F)C5)nn4)CC3=O)[nH]2)c1,CBPNSSBGPQXFSY-UHFFFAOYSA-N
24832
+ rxn:3:23188:65592:72139,CSc1ccc(-c2cc(NC(=O)Cc3nnc(N4CC(Cn5cc(CC6(C#N)CC(F)(F)C6)nn5)CC4=O)[nH]3)cs2)cc1,KABZAJMSKYNBKL-UHFFFAOYSA-N
24833
+ rxn:3:23188:65592:83833,Cc1ccc(ONC(=O)Cc2nnc(N3CC(Cn4cc(CC5(C#N)CC(F)(F)C5)nn4)CC3=O)[nH]2)cc1,FSAMDEAOOVOIBS-UHFFFAOYSA-N
24834
+ rxn:3:23188:65592:84864,CC(NC(=O)Cc1nnc(N2CC(Cn3cc(CC4(C#N)CC(F)(F)C4)nn3)CC2=O)[nH]1)C1(c2ccccc2)CC1,HDSKUQKVSMYCMD-UHFFFAOYSA-N
24835
+ rxn:3:23188:65592:88212,COc1ccc2sc(NC(=O)Cc3nnc(N4CC(Cn5cc(CC6(C#N)CC(F)(F)C6)nn5)CC4=O)[nH]3)cc2c1,XUKKTSWJQXQQJE-UHFFFAOYSA-N
24836
+ rxn:3:23188:65592:92628,COc1ccc2c(NC(=O)Cc3nnc(N4CC(Cn5cc(CC6(C#N)CC(F)(F)C6)nn5)CC4=O)[nH]3)csc2c1,HBSJANOFBMWLCN-UHFFFAOYSA-N
24837
+ rxn:3:23188:65592:96734,COc1ccc2cccc(NC(=O)Cc3nnc(N4CC(Cn5cc(CC6(C#N)CC(F)(F)C6)nn5)CC4=O)[nH]3)c2c1,JCBFXKFSMOGJRK-UHFFFAOYSA-N
24838
+ rxn:3:23873:62781:83860,CN1CCC[C@H]1c1cncc(-c2cn(CC3CC(=O)N(C(C(=O)Nc4cccc(OS(=O)(=O)F)c4)C4CC4)C3)nn2)c1,OQBBNQNCFZIACO-DYDBGPTBSA-N
24839
+ rxn:3:23873:62782:83860,CN1CCC[C@H]1c1cncc(-c2cn(CC3CC(=O)N(C(C(=O)Nc4cccc(OS(=O)(=O)F)c4)C4CCCC4)C3)nn2)c1,GBSDTOJVDCFYRB-QGTRTSRRSA-N
24840
+ rxn:3:24201:62646:128352,CC(c1cn(CC2CC(=O)N(C(C(=O)NC(c3ccsc3)C3CCCC3)C(C)(C)C)C2)nn1)N1CC(F)(F)C1,UQYZUFGSLDJHKT-UHFFFAOYSA-N
24841
+ rxn:3:24229:65592:114654,CCC(NC(=O)Cc1nnc(N2CC(Cn3cc(C4CCC5C(C4)C5(F)F)nn3)CC2=O)[nH]1)c1cccc(C2CC2)c1,VVRCKSYDZYWDNG-UHFFFAOYSA-N
24842
+ rxn:3:24229:65592:90023,C[Si]1(C)CCC(CNC(=O)Cc2nnc(N3CC(Cn4cc(C5CCC6C(C5)C6(F)F)nn4)CC3=O)[nH]2)(c2ccccc2)CC1,RQKROWAPKYTAQL-UHFFFAOYSA-N
24843
+ rxn:3:29454:59842:114276,COCCC1(CNC(=O)[C@H]2CC=C[C@H](n3cc(C[N+]45CN6CN(CN(C6)C4)C5)nn3)C2)CCS(=O)(=O)C1,ALKIXFXFBPYFGI-RJHJHSSFSA-O
24844
+ rxn:3:31205:59852:83860,N#Cc1nc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)Nc5cccc(OS(=O)(=O)F)c5)C4)C3)nn2)ccc1F,KVBULXAAOUKXSB-QRRMUVQKSA-N
24845
+ rxn:3:31535:59852:107254,CS(=O)(=O)CC1CCC(NC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(CSc5ccnc(C(F)(F)F)c5)nn4)C3)CCO2)CC1,LYWYXKIEVGTSEM-GLCMLLAFSA-N
24846
+ rxn:3:31535:59852:99043,CS(=O)(=O)CC1(NC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(CSc5ccnc(C(F)(F)F)c5)nn4)C3)CCO2)CCCCC1,LWHDLMNADDMQHK-FKHRANHKSA-N
24847
+ rxn:3:31535:62653:130240,CC(C)C(C(=O)NC1CCCC(C)(C)CC1)N1CC(Cn2cc(CSc3ccnc(C(F)(F)F)c3)nn2)CC1=O,IYAFCESEHDIXHG-UHFFFAOYSA-N
24848
+ rxn:3:31535:62784:73487,C[Si](C)(C)C1CC(NC(=O)C(C2CCCCC2)N2CC(Cn3cc(CSc4ccnc(C(F)(F)F)c4)nn3)CC2=O)C1,YBXLQGKNWWPDKD-UHFFFAOYSA-N
24849
+ rxn:3:31837:62824:120322,N#Cc1ncc(-c2cn(CC3CC(=O)N([C@@H](C(=O)NCC4(CS(=O)(=O)F)CC4)C4=CCC=CC4)C3)nn2)cc1F,IZGVESLGTIQQRN-FZYLFJGDSA-N
24850
+ rxn:3:31837:62829:83860,N#Cc1ncc(-c2cn(CC3CC(=O)N([C@H](C(=O)Nc4cccc(OS(=O)(=O)F)c4)C4CCCCC4)C3)nn2)cc1F,MUXOMGQBJTWYPW-KKFPZRRJSA-N
24851
+ rxn:3:3716:62646:71310,CC(C)(C)C(C(=O)NC(c1ccsc1)C1CCCCCC1)N1CC(Cn2cc(-c3ccnn3C3CC3(F)F)nn2)CC1=O,XONKYECYMGETBA-UHFFFAOYSA-N
24852
+ rxn:3:3716:63963:112976,C[Si](C)(C)ONC(=O)C1(N2CC(Cn3cc(-c4ccnn4C4CC4(F)F)nn3)CC2=O)CCCC1,QGSZDJABBFKMAS-UHFFFAOYSA-N
24853
+ rxn:3:38912:59852:93884,CS(=O)(=O)CC1(CNC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(-c5ccnc(C(F)(F)F)n5)nn4)C3)CCO2)CC1,GIIRWFHKNAXDTB-LGJCEAAXSA-N
24854
+ rxn:3:39072:49937:113418,CC1=C(C=Cc2cn(CC3C(c4cn[nH]c4C(=O)NC(c4cccs4)C4CCC4)C3(F)F)nn2)C(C)(C)CCC1,CRNLJZXHZJMYKT-UHFFFAOYSA-N
24855
+ rxn:3:40559:17548:140411,CCn1nc(-c2cn(CC=Cc3cccc(C(=O)NCC(OC)C4CCC(F)(F)CC4)n3)nn2)cc1C,HIDMQHDXIPHQNB-UHFFFAOYSA-N
24856
+ rxn:3:42679:12214:68958,CCN1C[C@@H](F)[C@H](c2cn(CC#Cc3cncc(C(=O)NC(c4ccc(OC)cc4)C4CC4)c3)nn2)C1,WWIOQHXFKUSJJO-ATPQGXJXSA-N
24857
+ rxn:3:42683:8620:65938,CN(C)C1(c2cn(CC#Cc3cc(C(=O)NCC4COCCS(=O)(=O)C4)ccn3)nn2)CCC(F)(F)CC1,XTNGZMLMTUAICU-UHFFFAOYSA-N
24858
+ rxn:3:42684:12214:68958,CCN1C[C@@H](F)[C@H](c2cn(CC#Cc3cccc(C(=O)NC(c4ccc(OC)cc4)C4CC4)n3)nn2)C1,QOLZQFPPUSUHLG-OPMJYIBYSA-N
24859
+ rxn:3:42684:35117:68267,C=C(C)c1cn(CC#Cc2cccc(C(=O)NC3(CCOC)CCC(F)(F)CC3)n2)nn1,UBUCEFHJKONPOD-UHFFFAOYSA-N
24860
+ rxn:3:42689:2259:66865,CCN1CCC(c2cn(CC#Cc3cnccc3C(=O)NC(c3ccccc3OC)C3CCC3)nn2)CC1,ZRUPGWUVFIJHNH-UHFFFAOYSA-N
24861
+ rxn:3:42987:8620:66355,C[C@@H](C(=O)NC1CCC2(CC1)CS(=O)(=O)C2)n1cc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1,HDVANDBRPZAJCL-FQEVSTJZSA-N
24862
+ rxn:3:43042:2259:66311,CCN1CCC(c2cn(CC#Cc3cc(C(=O)NC(c4ccccc4C)C4(C)CC4)c(F)cn3)nn2)CC1,GHLCHAOSRSHXON-UHFFFAOYSA-N
24863
+ rxn:3:43042:2259:66865,CCN1CCC(c2cn(CC#Cc3cc(C(=O)NC(c4ccccc4OC)C4CCC4)c(F)cn3)nn2)CC1,OYTXJNJLERXEDV-UHFFFAOYSA-N
24864
+ rxn:3:43042:2259:68958,CCN1CCC(c2cn(CC#Cc3cc(C(=O)NC(c4ccc(OC)cc4)C4CC4)c(F)cn3)nn2)CC1,QVJIUWFSHGWBRD-UHFFFAOYSA-N
24865
+ rxn:3:43417:15470:100703,CN(C)CCn1cc(-c2cn(C3C=CCC(C(=O)NC4(C)CC(F)(F)C4)C3)nn2)c(C2CCC2)n1,DWZKPEWFJYZTAB-UHFFFAOYSA-N
24866
+ rxn:3:43417:17644:100703,CN(C)CCn1nc(-c2cn(C3C=CCC(C(=O)NC4(C)CC(F)(F)C4)C3)nn2)cc1C1CCCC1,KBZVMUSPOBQUOD-UHFFFAOYSA-N
24867
+ rxn:3:43417:1911:67374,C=CCN(C)Cc1cn(C2C=CCC(C(=O)NC(C)(C)C3CCC(F)(F)C3)C2)nn1,GCEYGTAJVQFIJA-UHFFFAOYSA-N
24868
+ rxn:3:43417:1911:68267,C=CCN(C)Cc1cn(C2C=CCC(C(=O)NC3(CCOC)CCC(F)(F)CC3)C2)nn1,HJUAMYODQYQZBY-UHFFFAOYSA-N
24869
+ rxn:3:43417:2467:68267,COCCC1(NC(=O)C2CC=CC(n3cc(C(C)(C)N(C)Cc4nccs4)nn3)C2)CCC(F)(F)CC1,QUXSNWCRTCEVCI-UHFFFAOYSA-N
24870
+ rxn:3:43417:2467:69871,CC(CC1CCC(F)(F)CC1)NC(=O)C1CC=CC(n2cc(C(C)(C)N(C)Cc3nccs3)nn2)C1,YYRQUHIKOLLUJD-UHFFFAOYSA-N
24871
+ rxn:3:43417:27942:67374,CN(C)c1ccncc1-c1cn(C2C=CCC(C(=O)NC(C)(C)C3CCC(F)(F)C3)C2)nn1,PCVJDLYCZLWXJM-UHFFFAOYSA-N
24872
+ rxn:3:43417:2850:116232,CN(C)c1ncccc1-c1cn(C2C=CCC(C(=O)NC(C)(C)CC(F)(F)C3CCCC3)C2)nn1,XLDQNDSVKLQTCP-UHFFFAOYSA-N
24873
+ rxn:3:43417:2947:67374,CC(C)N(C)CCCc1cn(C2C=CCC(C(=O)NC(C)(C)C3CCC(F)(F)C3)C2)nn1,IWWJUZIRFZXBJI-UHFFFAOYSA-N
24874
+ rxn:3:43417:31814:82628,CN(C)CC1(c2cn(C3C=CCC(C(=O)NC(C4CC4)C(C)(F)F)C3)nn2)CC1,GINFKIQBULZSMU-UHFFFAOYSA-N
24875
+ rxn:3:43417:3731:67879,C[Si](C)(C)OCCCNC(=O)C1CC=CC(n2cc(-c3ccn(C4CC4(F)F)n3)nn2)C1,WFJWGMAQCUTTQT-UHFFFAOYSA-N
24876
+ rxn:3:43417:4:67374,CN(C)c1ccc(-c2cn(C3C=CCC(C(=O)NC(C)(C)C4CCC(F)(F)C4)C3)nn2)nn1,KIDGLXXQEPMGDL-UHFFFAOYSA-N
24877
+ rxn:3:43417:5180:67374,CCCC(Cc1cn(C2C=CCC(C(=O)NC(C)(C)C3CCC(F)(F)C3)C2)nn1)c1cccnc1,ZQSGDYMJVFZODA-UHFFFAOYSA-N
24878
+ rxn:3:43417:5180:69696,CCCC(Cc1cn(C2C=CCC(C(=O)NC(C)(C)C(F)(F)C3CCCC3)C2)nn1)c1cccnc1,XIGKIMSEPIIJSI-UHFFFAOYSA-N
24879
+ rxn:3:43417:5474:67374,CN(C)c1ncc(-c2cn(C3C=CCC(C(=O)NC(C)(C)C4CCC(F)(F)C4)C3)nn2)cn1,XGXPOKKWJBJDAZ-UHFFFAOYSA-N
24880
+ rxn:3:43417:5974:67374,CC(C)n1cc(-c2ccccc2-c2cn(C3C=CCC(C(=O)NC(C)(C)C4CCC(F)(F)C4)C3)nn2)cn1,ONBANSLBCWNQIW-UHFFFAOYSA-N
24881
+ rxn:3:43417:5974:68267,COCCC1(NC(=O)C2CC=CC(n3cc(-c4ccccc4-c4cnn(C(C)C)c4)nn3)C2)CCC(F)(F)CC1,RPYWLPPNTQICEA-UHFFFAOYSA-N
24882
+ rxn:3:43417:6146:67712,CC(C)Cc1c(-c2cn(C3C=CCC(C(=O)NC(C)(C)CC4CC4(F)F)C3)nn2)cnn1C,DMNCUNIZZJUZTF-UHFFFAOYSA-N
24883
+ rxn:3:43417:6219:66627,CN(CCC#N)c1cc(-c2cn(C3C=CCC(C(=O)NC4CC(F)(F)CCC4(C)C)C3)nn2)ncn1,JFPKHIOFWYDXIB-UHFFFAOYSA-N
24884
+ rxn:3:43417:6382:67374,CN(C)c1ccnc(-c2cn(C3C=CCC(C(=O)NC(C)(C)C4CCC(F)(F)C4)C3)nn2)n1,ANWWGVYQPDXUFB-UHFFFAOYSA-N
24885
+ rxn:3:43417:6425:69561,CCOC(CNC(=O)C1CC=CC(n2cc(-c3ccc(-c4ccnn4C)s3)nn2)C1)C1CCC(F)(F)CC1,DNABZFXQBGGLJK-UHFFFAOYSA-N
24886
+ rxn:3:43417:6436:69561,CCOC(CNC(=O)C1CC=CC(n2cc(-c3cc(-c4ccnn4C)cs3)nn2)C1)C1CCC(F)(F)CC1,IZUVRIBVDNMDKP-UHFFFAOYSA-N
24887
+ rxn:3:43417:6441:69561,CCOC(CNC(=O)C1CC=CC(n2cc(-c3ccc(-c4cncn4C)s3)nn2)C1)C1CCC(F)(F)CC1,ODYVQUOBRSBZNR-UHFFFAOYSA-N
24888
+ rxn:3:43417:6576:66627,CC1(C)CCC(F)(F)CC1NC(=O)C1CC=CC(n2cc(CN3CCn4nc(-c5ccsc5)cc4C3)nn2)C1,NHVSPUFMZCMXAO-UHFFFAOYSA-N
24889
+ rxn:3:43417:6576:67374,CC(C)(NC(=O)C1CC=CC(n2cc(CN3CCn4nc(-c5ccsc5)cc4C3)nn2)C1)C1CCC(F)(F)C1,ILMMVSIZKIHPRR-UHFFFAOYSA-N
24890
+ rxn:3:43417:6775:68267,COCCC1(NC(=O)C2CC=CC(n3cc(Cn4cc(CC#N)c(-c5ccsc5)n4)nn3)C2)CCC(F)(F)CC1,GBAUQKAIMXPXQS-UHFFFAOYSA-N
24891
+ rxn:3:43417:6822:68267,COCCC1(NC(=O)C2CC=CC(n3cc(Cn4cc(C#N)c(-c5ccsc5)n4)nn3)C2)CCC(F)(F)CC1,PLRLGBMNTDFVPQ-UHFFFAOYSA-N
24892
+ rxn:3:43417:6823:68267,COCCC1(NC(=O)C2CC=CC(n3cc(Cn4cc(C#N)c(-c5cccs5)n4)nn3)C2)CCC(F)(F)CC1,HZKDFBXRJFNJRT-UHFFFAOYSA-N
24893
+ rxn:3:43417:6826:69696,CC(C)(NC(=O)C1CC=CC(n2cc(Cn3cc(C#N)c(-c4cccnc4)n3)nn2)C1)C(F)(F)C1CCCC1,RNMJQNWFBUDQKS-UHFFFAOYSA-N
24894
+ rxn:3:43417:6860:67374,CC(C)c1cc(-c2ccsc2)nn1Cc1cn(C2C=CCC(C(=O)NC(C)(C)C3CCC(F)(F)C3)C2)nn1,LSPZKLQTQWDPJP-UHFFFAOYSA-N
24895
+ rxn:3:43417:6879:67374,CC(C)c1cc(-c2cccnc2)nn1Cc1cn(C2C=CCC(C(=O)NC(C)(C)C3CCC(F)(F)C3)C2)nn1,SWMYCZHNYNYJIS-UHFFFAOYSA-N
24896
+ rxn:3:43417:6883:66627,CC1(C)CCC(F)(F)CC1NC(=O)C1CC=CC(n2cc(Cn3nc(-c4ccccn4)cc3C3CC3)nn2)C1,OUKGLZZANQKCCG-UHFFFAOYSA-N
24897
+ rxn:3:43417:7673:67374,CC(C)c1cccc2sc(-c3cn(C4C=CCC(C(=O)NC(C)(C)C5CCC(F)(F)C5)C4)nn3)nc12,BDTYENFDCGTRPW-UHFFFAOYSA-N
24898
+ rxn:3:43417:8620:100846,CCC(NC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1)c1cc(C)cc(C)c1,CXYLKCUHXZDICS-UHFFFAOYSA-N
24899
+ rxn:3:43417:8620:103734,COCCC(NC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1)c1ccc(C)cc1,UBIZYYZUTXGDAY-UHFFFAOYSA-N
24900
+ rxn:3:43417:8620:104657,CN(C)C1(c2cn(C3C=CCC(C(=O)NC(C4CC4)C(C)(C)C)C3)nn2)CCC(F)(F)CC1,XYHYBMHGBQJEDL-UHFFFAOYSA-N
24901
+ rxn:3:43417:8620:110468,CC(NC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1)C(C)(C)C,LLZQUFICBKNVFZ-UHFFFAOYSA-N
24902
+ rxn:3:43417:8620:110788,CCCCC(NC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1)c1ccc(C)cc1,NJIDOCHVSFHFPS-UHFFFAOYSA-N
24903
+ rxn:3:43417:8620:114440,CN(C)C1(c2cn(C3C=CCC(C(=O)Nc4ccc5c(c4)CC(C)(C)O5)C3)nn2)CCC(F)(F)CC1,UMCWMXLVBBVRMG-UHFFFAOYSA-N
24904
+ rxn:3:43417:8620:117981,CN(C)C1(c2cn(C3C=CCC(C(=O)NC4CC(F)C4(C)C)C3)nn2)CCC(F)(F)CC1,MOOJODUGZNRWGC-UHFFFAOYSA-N
24905
+ rxn:3:43417:8620:120648,CCSCC(CC)NC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1,BWUUSBOIJYBXEV-UHFFFAOYSA-N
24906
+ rxn:3:43417:8620:122756,CN(C)C1(c2cn(C3C=CCC(C(=O)NC4CC[Si](C)(C)CC4)C3)nn2)CCC(F)(F)CC1,RAUUZGPYSLWJBV-UHFFFAOYSA-N
24907
+ rxn:3:43417:8620:124680,CN(C)C1(c2cn(C3C=CCC(C(=O)NOCCCC4CC4)C3)nn2)CCC(F)(F)CC1,ZVKBUQPESSFMBQ-UHFFFAOYSA-N
24908
+ rxn:3:43417:8620:134592,CC(CC(C)(C)C)NC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1,ZBCOXQFLOZEZTA-UHFFFAOYSA-N
24909
+ rxn:3:43417:8620:65834,CCCC(CCC)NC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1,HYDRFDYOYQDZAW-UHFFFAOYSA-N
24910
+ rxn:3:43417:8620:70016,CN(C)C1(c2cn(C3C=CCC(C(=O)NCCOC4CCS(=O)(=O)CC4)C3)nn2)CCC(F)(F)CC1,CQSPSLUADXVUDA-UHFFFAOYSA-N
24911
+ rxn:3:43417:8620:74338,CCC(CC)ONC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1,VOUNTFMFKQWCSU-UHFFFAOYSA-N
24912
+ rxn:3:43417:8620:79124,CN(C)C1(c2cn(C3C=CCC(C(=O)NCC4(S(=O)(=O)C5CCCC5)COC4)C3)nn2)CCC(F)(F)CC1,VNCMOVNBFJZFBL-UHFFFAOYSA-N
24913
+ rxn:3:43417:8620:79786,CN(C)C1(c2cn(C3C=CCC(C(=O)NC(CC(C)(C)C)c4cccs4)C3)nn2)CCC(F)(F)CC1,CAIOXPPYZBRUCU-UHFFFAOYSA-N
24914
+ rxn:3:43417:8620:84771,CCC(NC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1)C(C)(C)C,CGOBGPMFRADQPY-UHFFFAOYSA-N
24915
+ rxn:3:43417:8620:94391,CN(C)C1(c2cn(C3C=CCC(C(=O)NC4(c5ccsc5)CC(C)(C)C4)C3)nn2)CCC(F)(F)CC1,LUDCBXJCQSTGSD-UHFFFAOYSA-N
24916
+ rxn:3:43417:8620:95135,CN(C)C1(c2cn(C3C=CCC(C(=O)Nc4ccc5c(c4)CCC(C)(C)O5)C3)nn2)CCC(F)(F)CC1,MBJUDONJVPEMJX-UHFFFAOYSA-N
24917
+ rxn:3:43458:31814:107063,CCOCC(C(=O)NC1CCCC1(F)F)n1cc(C2(CN(C)C)CC2)nn1,ZAEGQVPDGFWPFR-UHFFFAOYSA-N
24918
+ rxn:3:43458:31814:94698,CCOCC(C(=O)N[C@@]1(C)CC1(F)F)n1cc(C2(CN(C)C)CC2)nn1,KFYRBVFNTPKAEL-CVRLYYSRSA-N
24919
+ rxn:3:43458:39618:95501,CCOCC(C(=O)NC1CCC1(F)F)n1cc(CN(C)C2CCN(C)CC2)nn1,AZWNWAHWBUBHGJ-UHFFFAOYSA-N
24920
+ rxn:3:43458:8620:66285,CCOCC(C(=O)NC1CC1C1CCC1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,OJWQIBJDYQBESL-UHFFFAOYSA-N
24921
+ rxn:3:43780:16842:69106,CCCn1ncc(-c2cn(-c3cccc(C#CCC(=O)NC4CCC(F)(F)c5cc(OC)ccc54)c3)nn2)c1C1CC1,DWWBGGGSGNFQQW-UHFFFAOYSA-N
24922
+ rxn:3:43780:16887:107063,CCC(C)n1ncc(-c2cn(-c3cccc(C#CCC(=O)NC4CCCC4(F)F)c3)nn2)c1C1CCCC1,ZJDBHWTVRAGRHE-UHFFFAOYSA-N
24923
+ rxn:3:43780:16887:82628,CCC(C)n1ncc(-c2cn(-c3cccc(C#CCC(=O)NC(C4CC4)C(C)(F)F)c3)nn2)c1C1CCCC1,QVVBJPZEVVBRQV-UHFFFAOYSA-N
24924
+ rxn:3:43780:16894:69106,CCCc1c(-c2cn(-c3cccc(C#CCC(=O)NC4CCC(F)(F)c5cc(OC)ccc54)c3)nn2)cnn1C1CCC1,WOWYCNNNQZLYKF-UHFFFAOYSA-N
24925
+ rxn:3:43780:17566:140411,CCc1cc(-c2cn(-c3cccc(C#CCC(=O)NCC(OC)C4CCC(F)(F)CC4)c3)nn2)nn1C1CCC1,XVXZJDYAXKTVDW-UHFFFAOYSA-N
24926
+ rxn:3:43780:17566:67374,CCc1cc(-c2cn(-c3cccc(C#CCC(=O)NC(C)(C)C4CCC(F)(F)C4)c3)nn2)nn1C1CCC1,HEZYLBRQHLLBJQ-UHFFFAOYSA-N
24927
+ rxn:3:43780:17566:69106,CCc1cc(-c2cn(-c3cccc(C#CCC(=O)NC4CCC(F)(F)c5cc(OC)ccc54)c3)nn2)nn1C1CCC1,SUTPFTPAQPGHRO-UHFFFAOYSA-N
24928
+ rxn:3:43780:17566:75644,CCc1cc(-c2cn(-c3cccc(C#CCC(=O)NCC(F)(F)C(OC)C4CC4)c3)nn2)nn1C1CCC1,GHOKQQZJZWUHGG-UHFFFAOYSA-N
24929
+ rxn:3:43780:17566:80299,CCc1cc(-c2cn(-c3cccc(C#CCC(=O)NC(C)(C)C4CCCC(F)(F)C4)c3)nn2)nn1C1CCC1,JAOCTCULTVVEKQ-UHFFFAOYSA-N
24930
+ rxn:3:43780:28143:126598,COCCC(NC(=O)CC#Cc1cccc(-n2cc([C@H]3CC[C@@H](N(C)C)CC3)nn2)c1)c1sccc1C,QZTBIUBQHUVMTE-MAOIWGCQSA-N
24931
+ rxn:3:43780:28143:70754,COCCC(NC(=O)CC#Cc1cccc(-n2cc([C@H]3CC[C@@H](N(C)C)CC3)nn2)c1)c1ccsc1,JLEJMZLWDGRMBT-GKEUUDCFSA-N
24932
+ rxn:3:43780:28143:75644,COC(C1CC1)C(F)(F)CNC(=O)CC#Cc1cccc(-n2cc([C@H]3CC[C@@H](N(C)C)CC3)nn2)c1,WYOMUFVGZBYMEC-SXHSRVCSSA-N
24933
+ rxn:3:43780:6119:66394,CCCn1ncc(-c2cn(-c3cccc(C#CCC(=O)NC(C)C4CC4(F)F)c3)nn2)c1C1CCCCC1,FVDMCYNULNCVDJ-UHFFFAOYSA-N
24934
+ rxn:3:43780:6145:65860,CC(c1c(-c2cn(-c3cccc(C#CCC(=O)NC4(C)CCCC4(F)F)c3)nn2)cnn1C)C1CC1,SGEXMOMTEJUYOW-UHFFFAOYSA-N
24935
+ rxn:3:43780:7075:68856,CCCCC(CC)NC(=O)CC#Cc1cccc(-n2cc(-c3cccnc3N3CCN(C)CC3)nn2)c1,GVTPYCKPCUNBPZ-UHFFFAOYSA-N
24936
+ rxn:3:43780:7673:68267,COCCC1(NC(=O)CC#Cc2cccc(-n3cc(-c4nc5c(C(C)C)cccc5s4)nn3)c2)CCC(F)(F)CC1,WJXLUDHDHHXZDM-UHFFFAOYSA-N
24937
+ rxn:3:43780:7680:68267,COCCC1(NC(=O)CC#Cc2cccc(-n3cc(-c4nc5c(C)c(C)ccc5s4)nn3)c2)CCC(F)(F)CC1,XEXHNBRTJXHZNK-UHFFFAOYSA-N
24938
+ rxn:3:43780:7681:68267,COCCC1(NC(=O)CC#Cc2cccc(-n3cc(-c4nc5c(C)cc(C)cc5s4)nn3)c2)CCC(F)(F)CC1,YBTUNVPHBLJVNW-UHFFFAOYSA-N
24939
+ rxn:3:43780:7714:68267,COCCC1(NC(=O)CC#Cc2cccc(-n3cc(-c4nnc(C(C)C)s4)nn3)c2)CCC(F)(F)CC1,YRAWDJLCKUUTFH-UHFFFAOYSA-N
24940
+ rxn:3:43780:8607:68267,COCCC1(NC(=O)CC#Cc2cccc(-n3cc(C(C4CC4)N(C)C)nn3)c2)CCC(F)(F)CC1,OCKCHGINZCWQCW-UHFFFAOYSA-N
24941
+ rxn:3:43780:8607:69561,CCOC(CNC(=O)CC#Cc1cccc(-n2cc(C(C3CC3)N(C)C)nn2)c1)C1CCC(F)(F)CC1,FAPFQJJCOXKIJB-UHFFFAOYSA-N
24942
+ rxn:3:44520:17621:129417,CCn1nc(-c2cn(CCC#Cc3ccnc(C(=O)NC4C5CCCC(F)(F)C54)c3)nn2)cc1C1CCC1,FQCGFELEOHFBIA-UHFFFAOYSA-N
24943
+ rxn:3:44520:35117:67374,C=C(C)c1cn(CCC#Cc2ccnc(C(=O)NC(C)(C)C3CCC(F)(F)C3)c2)nn1,IANVIFHVJXUMAT-UHFFFAOYSA-N
24944
+ rxn:3:44520:5180:134908,CCCC(Cc1cn(CCC#Cc2ccnc(C(=O)NCC3CC(C)(C)CC(F)(F)C3)c2)nn1)c1cccnc1,QHOJWIRKOSPFQS-UHFFFAOYSA-N
24945
+ rxn:3:44822:710:109388,CCC(C)Cc1cn(CCC#Cc2cc(C(=O)NC(c3cccc(C)c3)C3CCCC3)c(F)cn2)nn1,KMCRLEINNDUDGO-UHFFFAOYSA-N
24946
+ rxn:3:45142:16799:67374,CCc1c(-c2cn(-c3ccc(OCC(=O)NC(C)(C)C4CCC(F)(F)C4)cc3)nn2)cnn1C1CC1,LFCIWZZOXQYFBG-UHFFFAOYSA-N
24947
+ rxn:3:45557:8620:65938,CN(C)C1(c2cn(CCC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)CCC(F)(F)CC1,JKFKXIJIKWLTDA-UHFFFAOYSA-N
24948
+ rxn:3:45961:8620:65938,CN(C)C1(c2cn(CCC=Cc3cnc(C(=O)NCC4COCCS(=O)(=O)C4)nc3)nn2)CCC(F)(F)CC1,FUPLTOGCSSRJCW-UHFFFAOYSA-N
24949
+ rxn:3:46053:8620:66355,CN(C)C1(c2cn(CCC=Cc3cncc(C(=O)NC4CCC5(CC4)CS(=O)(=O)C5)c3)nn2)CCC(F)(F)CC1,KJZSYIXQULZUCY-UHFFFAOYSA-N
24950
+ rxn:3:46059:8620:65938,CN(C)C1(c2cn(CCC=Cc3ncccc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)CCC(F)(F)CC1,HMOCLMBXIWVJRS-UHFFFAOYSA-N
24951
+ rxn:3:46060:8620:65938,CN(C)C1(c2cn(CCC=Cc3ccnc(C(=O)NCC4COCCS(=O)(=O)C4)c3)nn2)CCC(F)(F)CC1,CKOHSDFPVWEURP-UHFFFAOYSA-N
24952
+ rxn:3:48016:16799:69871,CCc1c(-c2cn(C(C(=O)NC(C)CC3CCC(F)(F)CC3)c3csc4ccccc34)nn2)cnn1C1CC1,KBVLZCBWJPAQNC-UHFFFAOYSA-N
24953
+ rxn:3:49156:27942:69871,COCC(C(=O)NC(C)CC1CCC(F)(F)CC1)n1cc(-c2cnccc2N(C)C)nn1,VOUJXOVLEBFVEN-UHFFFAOYSA-N
24954
+ rxn:3:49156:8620:69673,COCC(C(=O)NC1CCOC2CC12)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,ZAGHSRYHCKOIOM-UHFFFAOYSA-N
24955
+ rxn:3:49485:27942:67374,CN(C)c1ccncc1-c1cn(C2CC(C(=O)NC(C)(C)C3CCC(F)(F)C3)C2)nn1,WTAVZXBXWOKTIQ-UHFFFAOYSA-N
24956
+ rxn:3:49485:8620:68359,CCC(CC)Cc1ccc(NC(=O)C2CC(n3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)C2)cc1,GOANRBFXGDSNEP-UHFFFAOYSA-N
24957
+ rxn:3:49508:16799:69696,CCc1c(-c2cn(-c3cccc(C#CC(=O)NC(C)(C)C(F)(F)C4CCCC4)c3)nn2)cnn1C1CC1,FCSMXUBVGCVAOQ-UHFFFAOYSA-N
24958
+ rxn:3:49508:8620:68606,CC1CCC(C(C)C)C(NC(=O)C#Cc2cccc(-n3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)c2)C1,SSSXWWVFGJPVQW-UHFFFAOYSA-N
24959
+ rxn:3:49937:16798:84864,CCc1c(-c2cn(CC3C(c4cn[nH]c4C(=O)NC(C)C4(c5ccccc5)CC4)C3(F)F)nn2)cnn1C1CCCC1,YVWKXMKVAKGNNA-UHFFFAOYSA-N
24960
+ rxn:3:49937:16799:68127,CCc1c(-c2cn(CC3C(c4cn[nH]c4C(=O)N[C@@H](c4ccoc4)C4CCCC4)C3(F)F)nn2)cnn1C1CC1,TXIVCSWAABULSJ-ZZVXHFGESA-N
24961
+ rxn:3:49937:16799:68971,CCc1c(-c2cn(CC3C(c4cn[nH]c4C(=O)NC(c4cccc(C)c4)C4(C)CC4)C3(F)F)nn2)cnn1C1CC1,ISJYONPXQGNFPQ-UHFFFAOYSA-N
24962
+ rxn:3:49937:2259:68958,CCN1CCC(c2cn(CC3C(c4cn[nH]c4C(=O)NC(c4ccc(OC)cc4)C4CC4)C3(F)F)nn2)CC1,RSGRWFCIBQCXNZ-UHFFFAOYSA-N
24963
+ rxn:3:49937:22935:77338,Cc1cnc(-c2cn(CC3C(c4cn[nH]c4C(=O)NC4(c5ccc(OCC(C)C)cc5)CCCC4)C3(F)F)nn2)cc1C,SZELQUWBKNFOOX-UHFFFAOYSA-N
24964
+ rxn:3:49937:39720:122841,CN1CCCC1c1cncc(-c2cn(CC3C(c4cn[nH]c4C(=O)Nc4ccc(OC5(C)COC5)cc4)C3(F)F)nn2)c1,MNKTZZQVDUEPET-UHFFFAOYSA-N
24965
+ rxn:3:50319:2259:66743,CCN1CCC(c2cn(CC3C(c4cnc(C(=O)N[C@@H](c5ccccc5OC)C5CC5)nc4)C3(F)F)nn2)CC1,WFMPHALAYUXNJO-TXDAUAKNSA-N
24966
+ rxn:3:50430:16799:69795,CCc1c(-c2cn(CC3C(c4cncc(C(=O)N[C@H]5C[C@H](c6ccc(OC)cc6)C5)c4)C3(F)F)nn2)cnn1C1CC1,BWKOQCDMTYNOLH-PJUZOSLKSA-N
24967
+ rxn:3:50439:18011:71192,CCCn1nc(-c2cn(CC3C(c4ccnc(C(=O)NC(c5sccc5C)C5CCC5)c4)C3(F)F)nn2)c2c1CCCC2,OGPLIFULOCVMNL-UHFFFAOYSA-N
24968
+ rxn:3:50439:6136:71192,CCn1ncc(-c2cn(CC3C(c4ccnc(C(=O)NC(c5sccc5C)C5CCC5)c4)C3(F)F)nn2)c1C1CCC1,JSMLSJOXMRSIPZ-UHFFFAOYSA-N
24969
+ rxn:3:50439:6145:69449,CC(c1c(-c2cn(CC3C(c4ccnc(C(=O)NC(C)(C)C5CC5)c4)C3(F)F)nn2)cnn1C)C1CC1,NFIZMZZCJYDRCU-UHFFFAOYSA-N
24970
+ rxn:3:50439:7075:69449,CN1CCN(c2ncccc2-c2cn(CC3C(c4ccnc(C(=O)NC(C)(C)C5CC5)c4)C3(F)F)nn2)CC1,QGOBAFJXFKFOLL-UHFFFAOYSA-N
24971
+ rxn:3:50439:8607:68390,CN(C)C(c1cn(CC2C(c3ccnc(C(=O)NCC(C)(C)C4CC4)c3)C2(F)F)nn1)C1CC1,TVWKANGHOMWAFZ-UHFFFAOYSA-N
24972
+ rxn:3:50439:8634:69449,CN(C)C1(c2cn(CC3C(c4ccnc(C(=O)NC(C)(C)C5CC5)c4)C3(F)F)nn2)CCC1,HYBNOVOTGWOCML-UHFFFAOYSA-N
24973
+ rxn:3:50788:38598:105553,CCCC1CCC(c2ccc(-c3cn(CC4C(c5cnn([C@@H](C)C(=O)NC6(C)CC6)c5)C4(F)F)nn3)cc2)CC1,ZKSQEMUTRGWWPJ-WUSCDWOASA-N
24974
+ rxn:3:50788:38598:134901,CCCC1CCC(c2ccc(-c3cn(CC4C(c5cnn([C@@H](C)C(=O)NC6CCC6)c5)C4(F)F)nn3)cc2)CC1,PQJZSGJMCSLGIG-YZYUIYKTSA-N
24975
+ rxn:3:50788:6145:68168,CC(c1c(-c2cn(CC3C(c4cnn([C@@H](C)C(=O)NC5CCCCC5)c4)C3(F)F)nn2)cnn1C)C1CC1,AJXATDUBKBHKMF-ICVMORKLSA-N
24976
+ rxn:3:51059:16887:127944,CCC(C)n1ncc(-c2cn(CC3C(c4cc(OC)cc(C(=O)Nc5cccc6ccsc56)c4)C3(F)F)nn2)c1C1CCCC1,XZIKEPUGJSASFD-UHFFFAOYSA-N
24977
+ rxn:3:51059:16887:74379,CCC(C)n1ncc(-c2cn(CC3C(c4cc(OC)cc(C(=O)Nc5csc6ccccc56)c4)C3(F)F)nn2)c1C1CCCC1,WJMHHFOMRNAPGZ-UHFFFAOYSA-N
24978
+ rxn:3:51060:15501:71470,CCC(C)n1cc(-c2cn(CC3C(c4ccc(C(=O)Nc5ccsc5)c(OC)c4)C3(F)F)nn2)c(C2CCCC2)n1,XYPXSBASIKZZIG-UHFFFAOYSA-N
24979
+ rxn:3:51060:16887:106333,CCC(C)n1ncc(-c2cn(CC3C(c4ccc(C(=O)Nc5csc6ccccc6c5=O)c(OC)c4)C3(F)F)nn2)c1C1CCCC1,KWEFOPFOVGNEEL-UHFFFAOYSA-N
24980
+ rxn:3:51060:16887:74379,CCC(C)n1ncc(-c2cn(CC3C(c4ccc(C(=O)Nc5csc6ccccc56)c(OC)c4)C3(F)F)nn2)c1C1CCCC1,BSBJORUYSPUWBB-UHFFFAOYSA-N
24981
+ rxn:3:51060:21974:130515,CCC(C)n1nc(C2CCCC2)cc1-c1cn(CC2C(c3ccc(C(=O)Nc4ccc5sccc5c4)c(OC)c3)C2(F)F)nn1,RDUGNLLRVZWPGB-UHFFFAOYSA-N
24982
+ rxn:3:51071:23171:83860,CSc1ncc(C2C(Cn3cc(C4CCN(C5CCC5)CC4)nn3)C2(F)F)c(C(=O)Nc2cccc(OS(=O)(=O)F)c2)n1,ODRFZAJDRNMFMR-UHFFFAOYSA-N
24983
+ rxn:3:52096:27942:67374,CN(C)c1ccncc1-c1cn(CCC2CC2c2ncc(C(=O)NC(C)(C)C3CCC(F)(F)C3)s2)nn1,DIPOJHBWQJIXIO-UHFFFAOYSA-N
24984
+ rxn:3:52492:8620:68255,CC(C)c1ccc(NC(=O)c2ccncc2C2CC2CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)s1,IOAGHICODLSSQX-UHFFFAOYSA-N
24985
+ rxn:3:54199:16868:73728,CC(n1ncc(-c2cn(CCC3C(c4ncccc4C(=O)NC4CC4)C3(F)F)nn2)c1C1CCC1)C(C)(C)C,AMTUNMRKIIAXCG-UHFFFAOYSA-N
24986
+ rxn:3:54200:16885:71470,CC(C)C(C)n1ncc(-c2cn(CCC3C(c4ccnc(C(=O)Nc5ccsc5)c4)C3(F)F)nn2)c1C1CCCC1,SYBUARVMWDURLT-UHFFFAOYSA-N
24987
+ rxn:3:54200:17669:97485,CC(C)Cc1cc(-c2cn(CCC3C(c4ccnc(C(=O)Nc5cccs5)c4)C3(F)F)nn2)nn1C1CCCCC1,BCNURPJMJOJBTD-UHFFFAOYSA-N
24988
+ rxn:3:54202:16868:73728,CC(n1ncc(-c2cn(CCC3C(c4cnccc4C(=O)NC4CC4)C3(F)F)nn2)c1C1CCC1)C(C)(C)C,UDPXPGICDSIUCH-UHFFFAOYSA-N
24989
+ rxn:3:5463:65592:103745,CCSc1ccc(C(C)NC(=O)Cc2nnc(N3CC(Cn4cc(C5CC6(C5)CC(F)(F)C6)nn4)CC3=O)[nH]2)cc1,HWCXSDUKDUMINQ-UHFFFAOYSA-N
24990
+ rxn:3:5463:65592:96083,C[Si](C)(C)C#Cc1ccccc1NC(=O)Cc1nnc(N2CC(Cn3cc(C4CC5(C4)CC(F)(F)C5)nn3)CC2=O)[nH]1,JIZJSVVXNTZURV-UHFFFAOYSA-N
24991
+ rxn:3:54804:2259:66939,CCN1CCC(c2cn(CCC3C(c4ccc5[nH]nc(C(=O)NC(C)c6ccc(OC)cc6C)c5c4)C3(F)F)nn2)CC1,PMFJYAZBXUHFGN-UHFFFAOYSA-N
24992
+ rxn:3:54804:23143:65920,CCN1CC(c2cn(CCC3C(c4ccc5[nH]nc(C(=O)NC6(c7ccc(OC)cc7)CC6)c5c4)C3(F)F)nn2)C1,DKTKLPNVYLCDEY-UHFFFAOYSA-N
24993
+ rxn:3:54935:8620:65834,CCCC(CCC)NC(=O)C1CC1c1ccccc1-n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,NOHDCUWIQWYMIX-UHFFFAOYSA-N
24994
+ rxn:3:55465:24206:104466,CC(c1cn(CC2CC2c2ncc(C(=O)NC(c3ccc(C4CC4)cc3)C3(C)CC3)s2)nn1)N1CCC(F)(F)CC1,OVUMGVMCOWWCLH-UHFFFAOYSA-N
24995
+ rxn:3:55877:17566:69106,CCc1cc(-c2cn(CC3CC3c3cncc(C(=O)NC4CCC(F)(F)c5cc(OC)ccc54)c3)nn2)nn1C1CCC1,CBRWWYMYIMRSQQ-UHFFFAOYSA-N
24996
+ rxn:3:55877:17566:82628,CCc1cc(-c2cn(CC3CC3c3cncc(C(=O)NC(C4CC4)C(C)(F)F)c3)nn2)nn1C1CCC1,NIOLJWRTFILNTI-UHFFFAOYSA-N
24997
+ rxn:3:55877:31814:100703,CN(C)CC1(c2cn(CC3CC3c3cncc(C(=O)NC4(C)CC(F)(F)C4)c3)nn2)CC1,UDBQKEAQUKVDAW-UHFFFAOYSA-N
24998
+ rxn:3:55877:8620:69067,COC(C)CNC(=O)c1cncc(C2CC2Cn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1,QELUBHNCIKDGAQ-UHFFFAOYSA-N
24999
+ rxn:3:55878:17548:140411,CCn1nc(-c2cn(CC3CC3c3ccc(C(=O)NCC(OC)C4CCC(F)(F)CC4)nc3)nn2)cc1C,JSXIZVIMAPUTLE-UHFFFAOYSA-N
25000
+ rxn:3:55881:17653:129417,CCCc1cc(-c2cn(CC3CC3c3cc(C(=O)NC4C5CCCC(F)(F)C54)ccn3)nn2)nn1C1CCCC1,ZLVFTGJDMXNAPM-UHFFFAOYSA-N
25001
+ rxn:3:55881:31814:100703,CN(C)CC1(c2cn(CC3CC3c3cc(C(=O)NC4(C)CC(F)(F)C4)ccn3)nn2)CC1,DMYJAZZYDPEDGU-UHFFFAOYSA-N
25002
+ rxn:3:55883:16894:129417,CCCc1c(-c2cn(CC3CC3c3cccc(C(=O)NC4C5CCCC(F)(F)C54)n3)nn2)cnn1C1CCC1,RIXARFBUVSQWOS-UHFFFAOYSA-N
25003
+ rxn:3:55883:17653:129417,CCCc1cc(-c2cn(CC3CC3c3cccc(C(=O)NC4C5CCCC(F)(F)C54)n3)nn2)nn1C1CCCC1,WTMQVJZETBTXFZ-UHFFFAOYSA-N
25004
+ rxn:3:55883:31814:100703,CN(C)CC1(c2cn(CC3CC3c3cccc(C(=O)NC4(C)CC(F)(F)C4)n3)nn2)CC1,JBJGCGUWAKKJTP-UHFFFAOYSA-N
25005
+ rxn:3:55883:6149:134908,CCc1c(-c2cn(CC3CC3c3cccc(C(=O)NCC4CC(C)(C)CC(F)(F)C4)n3)nn2)cnn1C,PUCGOWLZOFOHQF-UHFFFAOYSA-N
25006
+ rxn:3:55884:17548:67374,CCn1nc(-c2cn(CC3CC3c3ccc(C(=O)NC(C)(C)C4CCC(F)(F)C4)cn3)nn2)cc1C,FCDSVZMVQFPUTP-UHFFFAOYSA-N
25007
+ rxn:3:55884:17548:80299,CCn1nc(-c2cn(CC3CC3c3ccc(C(=O)NC(C)(C)C4CCCC(F)(F)C4)cn3)nn2)cc1C,BQDQYWRFCXWZSF-UHFFFAOYSA-N
25008
+ rxn:3:55884:17653:129417,CCCc1cc(-c2cn(CC3CC3c3ccc(C(=O)NC4C5CCCC(F)(F)C54)cn3)nn2)nn1C1CCCC1,KXXUMLXLBFKIFP-UHFFFAOYSA-N
25009
+ rxn:3:55884:6149:67374,CCc1c(-c2cn(CC3CC3c3ccc(C(=O)NC(C)(C)C4CCC(F)(F)C4)cn3)nn2)cnn1C,LQXLXBOVVJEXBZ-UHFFFAOYSA-N
25010
+ rxn:3:55884:6149:80299,CCc1c(-c2cn(CC3CC3c3ccc(C(=O)NC(C)(C)C4CCCC(F)(F)C4)cn3)nn2)cnn1C,WFOIARLZRZYQDE-UHFFFAOYSA-N
25011
+ rxn:3:55884:8620:80289,CCC(NC(=O)c1ccc(C2CC2Cn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)nc1)c1cscc1C,RYMDAHMXJKJUCY-UHFFFAOYSA-N
25012
+ rxn:3:55887:16799:67374,CCc1c(-c2cn(CC3CC3c3ccnc(C(=O)NC(C)(C)C4CCC(F)(F)C4)c3)nn2)cnn1C1CC1,FCTDSSNWJUVTEZ-UHFFFAOYSA-N
25013
+ rxn:3:55887:17566:69106,CCc1cc(-c2cn(CC3CC3c3ccnc(C(=O)NC4CCC(F)(F)c5cc(OC)ccc54)c3)nn2)nn1C1CCC1,SIFYGYGDHQDPFL-UHFFFAOYSA-N
25014
+ rxn:3:55887:17639:69106,CCCn1nc(-c2cn(CC3CC3c3ccnc(C(=O)NC4CCC(F)(F)c5cc(OC)ccc54)c3)nn2)cc1C1CCCC1,KKPMYPDLDKYUGJ-UHFFFAOYSA-N
25015
+ rxn:3:55887:6136:69106,CCn1ncc(-c2cn(CC3CC3c3ccnc(C(=O)NC4CCC(F)(F)c5cc(OC)ccc54)c3)nn2)c1C1CCC1,URNGZTMQNWFQEA-UHFFFAOYSA-N
25016
+ rxn:3:55888:35117:140411,C=C(C)c1cn(CC2CC2c2cnccc2C(=O)NCC(OC)C2CCC(F)(F)CC2)nn1,PYDDOKNIMCZQEQ-UHFFFAOYSA-N
25017
+ rxn:3:55888:8620:80289,CCC(NC(=O)c1ccncc1C1CC1Cn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)c1cscc1C,YIGSOJXYRXJTJV-UHFFFAOYSA-N
25018
+ rxn:3:56159:16799:66627,CCc1c(-c2cn(CC3CC3c3ccc(CC(=O)NC4CC(F)(F)CCC4(C)C)cc3)nn2)cnn1C1CC1,WBRVSXXWNQAWHX-UHFFFAOYSA-N
25019
+ rxn:3:56436:16799:67306,CCc1c(-c2cn(CC3CC3c3ccc(CC(=O)NC(C)C4(C)CCC4)c(F)c3)nn2)cnn1C1CC1,WBBCDKDDOCKLAK-UHFFFAOYSA-N
25020
+ rxn:3:56520:8680:83860,CSc1ncc(C2CC2Cn2cc(C3CC4(CCC(F)(F)CC4)C3)nn2)c(C(=O)Nc2cccc(OS(=O)(=O)F)c2)n1,RLWPBZUSQLGEQZ-UHFFFAOYSA-N
25021
+ rxn:3:57885:8620:68255,CC(C)c1ccc(NC(=O)c2ccnc(CCCn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)c2)s1,QQVUHMXLJJYUOH-UHFFFAOYSA-N
25022
+ rxn:3:58665:16799:67374,CCc1c(-c2cn(-c3cccc(CCCC(=O)NC(C)(C)C4CCC(F)(F)C4)c3)nn2)cnn1C1CC1,IBXPDRWEEJPUOF-UHFFFAOYSA-N
25023
+ rxn:3:58665:8620:69449,CN(C)C1(c2cn(-c3cccc(CCCC(=O)NC(C)(C)C4CC4)c3)nn2)CCC(F)(F)CC1,SSKBQXGNHIZLOV-UHFFFAOYSA-N
25024
+ rxn:3:59446:27942:69696,CN(C)c1ccncc1-c1cn([C@H]2C[C@@H](C(=O)NC(C)(C)C(F)(F)C3CCCC3)C2)nn1,DWYMSHPAUOFEHG-WOVMCDHWSA-N
25025
+ rxn:3:59852:24204:74379,CC(c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)Nc4csc5ccccc45)C3)C2)nn1)N1CCC(F)(F)C1,UDQZWPZIMWYJQX-NCMKUFGYSA-N
25026
+ rxn:3:59852:24206:71470,CC(c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)Nc4ccsc4)C3)C2)nn1)N1CCC(F)(F)CC1,DRPCSHNAEOAHSS-UZGQDQSDSA-N
25027
+ rxn:3:59852:24207:74379,CC(c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)Nc4csc5ccccc45)C3)C2)nn1)N1CCCC(F)(F)C1,IILVLQTWSPJQBU-IYZJKTGWSA-N
25028
+ rxn:3:59852:24207:82949,CC(c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)Nc4cccc5sccc45)C3)C2)nn1)N1CCCC(F)(F)C1,UCISQYXOGKSNHV-IYZJKTGWSA-N
25029
+ rxn:3:60038:27942:67712,CN(C)c1ccncc1-c1cn(C2CCCC(C(=O)NC(C)(C)CC3CC3(F)F)C2)nn1,LTNIWUSSCRJQHA-UHFFFAOYSA-N
25030
+ rxn:3:60038:8620:98015,CN(C)C1(c2cn(C3CCCC(C(=O)NC4CC4c4ccc5c(c4)OCO5)C3)nn2)CCC(F)(F)CC1,FLNVZLYDGMOTNB-UHFFFAOYSA-N
25031
+ rxn:3:60078:8620:65938,CN(C)C1(c2cn(CCn3ccn4nc(C(=O)NCC5COCCS(=O)(=O)C5)cc34)nn2)CCC(F)(F)CC1,LIGMWRSORLQFLY-UHFFFAOYSA-N
25032
+ rxn:3:60580:4461:67374,C=CC[C@@H](C(=O)NC(C)(C)C1CCC(F)(F)C1)n1cc(CN(C)C(C)c2cccs2)nn1,DBRKESGTKUFPNE-TVPLGVNVSA-N
25033
+ rxn:3:60582:15470:107063,C=CC[C@H](C(=O)NC1CCCC1(F)F)n1cc(-c2cn(CCN(C)C)nc2C2CCC2)nn1,SELOBIFDEYITLF-FIWHBWSRSA-N
25034
+ rxn:3:60582:27942:69696,C=CC[C@H](C(=O)NC(C)(C)C(F)(F)C1CCCC1)n1cc(-c2cnccc2N(C)C)nn1,RZXCVMGSNKQEJH-HXUWFJFHSA-N
25035
+ rxn:3:60582:28143:82628,C=CC[C@H](C(=O)NC(C1CC1)C(C)(F)F)n1cc([C@H]2CC[C@@H](N(C)C)CC2)nn1,WVZIHOWVIRXVKT-UDJOEERTSA-N
25036
+ rxn:3:60582:31814:107063,C=CC[C@H](C(=O)NC1CCCC1(F)F)n1cc(C2(CN(C)C)CC2)nn1,ZWZQMSOKJYEVTF-KWCCSABGSA-N
25037
+ rxn:3:61917:15487:108029,CC(C)(C)OC[C@@H](C(=O)NC1C(c2cccs2)C1(F)F)n1cc(-c2cn(C3CCCC3)nc2C2CCCC2)nn1,IKMJYWIDYFRMLI-AKOCCIFCSA-N
25038
+ rxn:3:61917:2259:68824,CCN1CCC(c2cn([C@@H](COC(C)(C)C)C(=O)N[C@H](c3ccc(OC)cc3)c3ccsc3)nn2)CC1,KCRKZYLPPZERIW-IZZNHLLZSA-N
25039
+ rxn:3:61917:29454:140472,CC(C)(C)OC[C@@H](C(=O)NC1CCC(CS(=O)(=O)F)CC1)n1cc(C[N+]23CN4CN(CN(C4)C2)C3)nn1,VDFXHXJWYGILCN-GRERDSQWSA-O
25040
+ rxn:3:61926:16861:108029,CC(C)(C)OC[C@H](C(=O)NC1C(c2cccs2)C1(F)F)n1cc(-c2cnn(C3CCCCC3)c2C2CCC2)nn1,WBWUSKCWSWVGJR-HHFDMNLUSA-N
25041
+ rxn:3:61926:39618:131865,CC(NC(=O)[C@@H](COC(C)(C)C)n1cc(CN(C)C2CCN(C)CC2)nn1)c1cccs1,PLAFALHUFGBCRN-UUSAFJCLSA-N
25042
+ rxn:3:61926:6579:118678,CC(C)(C)OC[C@H](C(=O)NC1C(c2ccccc2)C1(F)F)n1cc(CN2CCn3nc(C4CCCC4)cc3C2)nn1,SDNWDFZZJKBSIV-FKDZAPPDSA-N
25043
+ rxn:3:62154:35117:68267,C=C(C)c1cn([C@@H](C)C(=O)NC2(CCOC)CCC(F)(F)CC2)nn1,DZHKTKZVHOOUFM-ZDUSSCGKSA-N
25044
+ rxn:3:62284:28143:82628,CC(C)C[C@@H](C(=O)NC(C1CC1)C(C)(F)F)n1cc([C@H]2CC[C@@H](N(C)C)CC2)nn1,YWJOVMRHQQTPBM-OZDKDHJHSA-N
25045
+ rxn:3:62466:1251:66627,CN(C)c1ccc(-c2cn(C3CCC(C(=O)NC4CC(F)(F)CCC4(C)C)C4CCC43)nn2)cn1,SBVFATAUBCFYLS-UHFFFAOYSA-N
25046
+ rxn:3:62466:15473:81597,CCC(CC)n1cc(-c2cn(C3CCC(C(=O)NC(F)(F)c4ccccc4)C4CCC43)nn2)c(C2CCC2)n1,OGIRGENTXDWOPE-UHFFFAOYSA-N
25047
+ rxn:3:62466:16826:92547,CC(C)c1c(-c2cn(C3CCC(C(=O)Nc4ccc(OS(=O)(=O)F)cc4)C4CCC43)nn2)cnn1C1CCSCC1,XUOZBIRHPXUGEA-UHFFFAOYSA-N
25048
+ rxn:3:62466:16887:118678,CCC(C)n1ncc(-c2cn(C3CCC(C(=O)NC4C(c5ccccc5)C4(F)F)C4CCC43)nn2)c1C1CCCC1,MXSMOEMOZGZZOE-UHFFFAOYSA-N
25049
+ rxn:3:62466:16887:75311,CCC(C)n1ncc(-c2cn(C3CCC(C(=O)Nc4ccc(CC(C)(F)F)cc4)C4CCC43)nn2)c1C1CCCC1,RHCZRFZOVGMUTR-UHFFFAOYSA-N
25050
+ rxn:3:62466:17644:110719,CN(C)CCn1nc(-c2cn(C3CCC(C(=O)NOCC(C)(F)F)C4CCC43)nn2)cc1C1CCCC1,RSEZMEWIQKSHCY-UHFFFAOYSA-N
25051
+ rxn:3:62466:17644:91405,CN(C)CCn1nc(-c2cn(C3CCC(C(=O)NC4(C)CC4(F)F)C4CCC43)nn2)cc1C1CCCC1,WZQOPYQQRAKYJQ-UHFFFAOYSA-N
25052
+ rxn:3:62466:17722:124415,CC(C)n1nc(-c2cn(C3CCC(C(=O)Nc4ccccc4OCC(C)(F)F)C4CCC43)nn2)cc1C1CCCCC1,MNVKHEHTMFNJDN-UHFFFAOYSA-N
25053
+ rxn:3:62466:27942:66627,CN(C)c1ccncc1-c1cn(C2CCC(C(=O)NC3CC(F)(F)CCC3(C)C)C3CCC32)nn1,YQFHNZIUSVCRLE-UHFFFAOYSA-N
25054
+ rxn:3:62466:4364:66394,CC(C)CCN(C)Cc1cn(C2CCC(C(=O)NC(C)C3CC3(F)F)C3CCC32)nn1,RMORGXKWQNSFKR-UHFFFAOYSA-N
25055
+ rxn:3:62466:5180:94698,CCCC(Cc1cn(C2CCC(C(=O)N[C@@]3(C)CC3(F)F)C3CCC32)nn1)c1cccnc1,XPJFQWDVTPOGQB-JDVJQGASSA-N
25056
+ rxn:3:62466:6118:129999,CC(C)Cn1ncc(-c2cn(C3CCC(C(=O)Nc4ccccc4OS(=O)(=O)F)C4CCC43)nn2)c1C1CCCCC1,BNBGZXWISFJATA-UHFFFAOYSA-N
25057
+ rxn:3:62466:6120:124415,CC(C)n1ncc(-c2cn(C3CCC(C(=O)Nc4ccccc4OCC(C)(F)F)C4CCC43)nn2)c1C1CCCCC1,YJFGLICVKTXKMR-UHFFFAOYSA-N
25058
+ rxn:3:62466:6879:66627,CC(C)c1cc(-c2cccnc2)nn1Cc1cn(C2CCC(C(=O)NC3CC(F)(F)CCC3(C)C)C3CCC32)nn1,ZIGSDMBQRBMGCP-UHFFFAOYSA-N
25059
+ rxn:3:62466:6883:67374,CC(C)(NC(=O)C1CCC(n2cc(Cn3nc(-c4ccccn4)cc3C3CC3)nn2)C2CCC12)C1CCC(F)(F)C1,CZEHQNWSELAFMR-UHFFFAOYSA-N
25060
+ rxn:3:62466:8620:114440,CN(C)C1(c2cn(C3CCC(C(=O)Nc4ccc5c(c4)CC(C)(C)O5)C4CCC43)nn2)CCC(F)(F)CC1,JSQMPFMBMKPYLL-UHFFFAOYSA-N
25061
+ rxn:3:62466:8620:115533,CN(C)C1(c2cn(C3CCC(C(=O)Nc4ccc(SC5CC5)cc4)C4CCC43)nn2)CCC(F)(F)CC1,OLMMWDJUJDZXGA-UHFFFAOYSA-N
25062
+ rxn:3:62466:8620:120194,CN(C)C1(c2cn(C3CCC(C(=O)NCC(C)(C)Cc4ccsc4)C4CCC43)nn2)CCC(F)(F)CC1,BPIHXRJRXVUXJY-UHFFFAOYSA-N
25063
+ rxn:3:62466:8620:78046,CN(C)C1(c2cn(C3CCC(C(=O)NCCOS(=O)(=O)c4cccs4)C4CCC43)nn2)CCC(F)(F)CC1,SVAHJSHESFWFAY-UHFFFAOYSA-N
25064
+ rxn:3:62466:9334:84946,N#Cc1cc2c(nc1SCc1cn(C3CCC(C(=O)NCc4ccc(OS(=O)(=O)F)cc4)C4CCC43)nn1)CCCCC2,XDUVOPZGCGLLKI-UHFFFAOYSA-N
25065
+ rxn:3:62466:9334:92547,N#Cc1cc2c(nc1SCc1cn(C3CCC(C(=O)Nc4ccc(OS(=O)(=O)F)cc4)C4CCC43)nn1)CCCCC2,SIVZAAFLSQIQQD-UHFFFAOYSA-N
25066
+ rxn:3:62479:35117:68267,C=C(C)c1cn(C(C(=O)NC2(CCOC)CCC(F)(F)CC2)C(C)C)nn1,CAPHVJVKCAKXGG-UHFFFAOYSA-N
25067
+ rxn:3:62479:8620:69673,CC(C)C(C(=O)NC1CCOC2CC12)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,OFRIXYVNISZDSU-UHFFFAOYSA-N
25068
+ rxn:3:62646:28707:71310,CC(C)(C)C(C(=O)NC(c1ccsc1)C1CCCCCC1)N1CC(Cn2cc(-c3cccnc3N3CC(F)(F)C3)nn2)CC1=O,JQAIICUODXYUCK-UHFFFAOYSA-N
25069
+ rxn:3:62646:5477:71310,CC(C)(C)C(C(=O)NC(c1ccsc1)C1CCCCCC1)N1CC(Cn2cc(-c3cnn(C4CC4(F)F)c3)nn2)CC1=O,AQJWERLHMCCOQF-UHFFFAOYSA-N
25070
+ rxn:3:62653:28707:139830,CC(C)C(C(=O)NCC#CC1CCCCO1)N1CC(Cn2cc(-c3cccnc3N3CC(F)(F)C3)nn2)CC1=O,WQCILIZRPNZKEG-UHFFFAOYSA-N
25071
+ rxn:3:62669:8607:110553,CC(CN1CC(Cn2cc(C(C3CC3)N(C)C)nn2)CC1=O)C(=O)NC(C)c1cccc2sccc12,IUNUVXBZUOKDNZ-UHFFFAOYSA-N
25072
+ rxn:3:62722:1754:68820,CCC(C(=O)NC1CSC1C1CCCC1)N1CC(Cn2cc(CSc3ccc(F)c(F)c3)nn2)CC1=O,WMYQKCKPMXEWGC-UHFFFAOYSA-N
25073
+ rxn:3:62722:24201:153741,CCC(C(=O)NC(c1csc2ccccc12)C1CCOCC1)N1CC(Cn2cc(C(C)N3CC(F)(F)C3)nn2)CC1=O,KXOJRDQGMSJNLZ-UHFFFAOYSA-N
25074
+ rxn:3:62722:28706:111094,CCC(C(=O)NC(c1sccc1C)C1CCCC1)N1CC(Cn2cc(-c3cccnc3N3CCC(F)(F)C3)nn2)CC1=O,BALPJKHRBVWYMS-UHFFFAOYSA-N
25075
+ rxn:3:62722:28706:71192,CCC(C(=O)NC(c1sccc1C)C1CCC1)N1CC(Cn2cc(-c3cccnc3N3CCC(F)(F)C3)nn2)CC1=O,REKGRMZTJBKEMT-UHFFFAOYSA-N
25076
+ rxn:3:62722:28706:73742,CCC(C(=O)NC(c1ccsc1)C1CCOCC1)N1CC(Cn2cc(-c3cccnc3N3CCC(F)(F)C3)nn2)CC1=O,KVVIPJMULNQBGA-UHFFFAOYSA-N
25077
+ rxn:3:62722:4461:67960,CCC(C(=O)NC1CCOCC1(F)F)N1CC(Cn2cc(CN(C)C(C)c3cccs3)nn2)CC1=O,FYEJHJLHAMBXTJ-UHFFFAOYSA-N
25078
+ rxn:3:62722:5181:66627,CCC(Cc1cn(CC2CC(=O)N(C(CC)C(=O)NC3CC(F)(F)CCC3(C)C)C2)nn1)c1ccncc1,ABHNAXCVZVGVIR-UHFFFAOYSA-N
25079
+ rxn:3:62722:5274:79748,CCC(C(=O)NC(C1CCCOC1)C(C)(F)F)N1CC(Cn2cc(CSC3=Nc4ccccc4SC3C)nn2)CC1=O,RYYVCBAWQTTZRP-UHFFFAOYSA-N
25080
+ rxn:3:62737:28706:111094,CC[C@@H](C(=O)NC(c1sccc1C)C1CCCC1)N1CC(Cn2cc(-c3cccnc3N3CCC(F)(F)C3)nn2)CC1=O,BALPJKHRBVWYMS-PIFVYSLYSA-N
25081
+ rxn:3:62737:28706:114238,CC[C@@H](C(=O)NC1(c2ccccc2OC)COC1)N1CC(Cn2cc(-c3cccnc3N3CCC(F)(F)C3)nn2)CC1=O,WWLHTTFGJRDODB-JWIMYKKASA-N
25082
+ rxn:3:62737:28706:71192,CC[C@@H](C(=O)NC(c1sccc1C)C1CCC1)N1CC(Cn2cc(-c3cccnc3N3CCC(F)(F)C3)nn2)CC1=O,REKGRMZTJBKEMT-REXMIWGRSA-N
25083
+ rxn:3:62737:28706:75173,CC[C@@H](C(=O)NC1(c2cccc(C3CCOCOC3)c2)CC1)N1CC(Cn2cc(-c3cccnc3N3CCC(F)(F)C3)nn2)CC1=O,DJRROECWGADSBN-VDNFTXHKSA-N
25084
+ rxn:3:62772:5274:107453,CCC(CC)NC(=O)C(c1ccc(F)cc1F)N1CC(Cn2cc(CSC3=Nc4ccccc4SC3C)nn2)CC1=O,KPIBZRIJZJSPJZ-UHFFFAOYSA-N
25085
+ rxn:3:62779:6164:72244,C[Si]1(C)CCC(c2cn(CC3CC(=O)N(C(C(=O)Nc4ccc5c(c4)OCCS5)c4cccc(F)c4F)C3)nn2)C1,DRDDNDHWSOJCJD-UHFFFAOYSA-N
25086
+ rxn:3:62782:9981:66627,CC1(C)CCC(F)(F)CC1NC(=O)C(C1CCCC1)N1CC(Cn2cc(CSc3nc(-c4ccccn4)cs3)nn2)CC1=O,KBFKEKHYMFOWFR-UHFFFAOYSA-N
25087
+ rxn:3:62784:8541:110395,N#Cc1c(F)cc(-c2cn(CC3CC(=O)N(C(C(=O)N[C@H](c4ccccc4)C4CC4)C4CCCCC4)C3)nn2)cc1F,NVNSADBVZMSZBO-HSAUCHLJSA-N
25088
+ rxn:3:62784:8541:66236,N#Cc1c(F)cc(-c2cn(CC3CC(=O)N(C(C(=O)N[C@@H](c4ccccc4)C4CC4)C4CCCCC4)C3)nn2)cc1F,NVNSADBVZMSZBO-WXLCLTDMSA-N
25089
+ rxn:3:62784:8620:66029,CN(C)C1(c2cn(CC3CC(=O)N(C(C(=O)NOCc4csc5ccccc45)C4CCCCC4)C3)nn2)CCC(F)(F)CC1,YQGRTLKOPYNEOU-UHFFFAOYSA-N
25090
+ rxn:3:62824:17883:112976,C[Si](C)(C)ONC(=O)[C@@H](C1=CCC=CC1)N1CC(Cn2cc(-c3ccnn3-c3cc(C4CC4)ccn3)nn2)CC1=O,TUSKFWARDRPBEO-VLEDXSGQSA-N
25091
+ rxn:3:62824:28569:119311,CC(C)(C)[Si](C)(C)ONC(=O)[C@@H](C1=CCC=CC1)N1CC(Cn2cc(-c3cccc(C4CC4)n3)nn2)CC1=O,UHMOMRYTTDFPOA-MQBBKVSDSA-N
25092
+ rxn:3:62824:28592:119311,CC(C)(C)[Si](C)(C)ONC(=O)[C@@H](C1=CCC=CC1)N1CC(Cn2cc(C3(c4ccncc4)CCCC3)nn2)CC1=O,MMPGFICHJMPGCZ-GBAZGAGXSA-N
25093
+ rxn:3:62824:28730:119311,CC(C)(C)[Si](C)(C)ONC(=O)[C@@H](C1=CCC=CC1)N1CC(Cn2cc(C3(c4ccncc4)CCC3)nn2)CC1=O,VHZSEFYEMKIMKB-RZIURPKCSA-N
25094
+ rxn:3:62824:28731:119311,CC(C)(C)[Si](C)(C)ONC(=O)[C@@H](C1=CCC=CC1)N1CC(Cn2cc(C3(c4cccnc4)CCC3)nn2)CC1=O,WQHVWRDTMGIYEB-RZIURPKCSA-N
25095
+ rxn:3:62824:3731:109427,C[Si](C)(C)CC1CC(NC(=O)[C@@H](C2=CCC=CC2)N2CC(Cn3cc(-c4ccn(C5CC5(F)F)n4)nn3)CC2=O)C1,NZJNZJTWKTVLKI-CPZJVBAZSA-N
25096
+ rxn:3:62824:3731:73487,C[Si](C)(C)C1CC(NC(=O)[C@@H](C2=CCC=CC2)N2CC(Cn3cc(-c4ccn(C5CC5(F)F)n4)nn3)CC2=O)C1,NEUQIYYEKHRNTD-NTOVKVJBSA-N
25097
+ rxn:3:62824:5477:73487,C[Si](C)(C)C1CC(NC(=O)[C@@H](C2=CCC=CC2)N2CC(Cn3cc(-c4cnn(C5CC5(F)F)c4)nn3)CC2=O)C1,FINKSCIZWLLHBS-RGOSNTNXSA-N
25098
+ rxn:3:62824:6365:119311,CC(C)(C)[Si](C)(C)ONC(=O)[C@@H](C1=CCC=CC1)N1CC(Cn2cc(-c3ccc(C4CC4)nn3)nn2)CC1=O,PFAIJVWBYZBSSS-COTLDPOVSA-N
25099
+ rxn:3:62824:6381:119311,CC(C)(C)[Si](C)(C)ONC(=O)[C@@H](C1=CCC=CC1)N1CC(Cn2cc(-c3cc(C4CC4)ncn3)nn2)CC1=O,CQFXNDATLAIPPE-COTLDPOVSA-N
25100
+ rxn:3:62824:6386:119311,CC(C)(C)[Si](C)(C)ONC(=O)[C@@H](C1=CCC=CC1)N1CC(Cn2cc(-c3nnc(C4CC4)s3)nn2)CC1=O,AXGPFFPHTCFYBT-IVAFLUGOSA-N
25101
+ rxn:3:62824:6998:77115,CCc1ncnc(-c2cn(CC3CC(=O)N([C@@H](C(=O)NC(OC)c4ccc(C)o4)C4=CCC=CC4)C3)nn2)c1F,GKNNIUTWBIDLFE-RYFPIHTASA-N
25102
+ rxn:3:62828:39720:110719,CN1CCCC1c1cncc(-c2cn(CC3CC(=O)N([C@H](C(=O)NOCC(C)(F)F)C4CC4)C3)nn2)c1,OWVATGHONAMDHA-WWRGRJRASA-N
25103
+ rxn:3:64509:8620:65834,CCCC(CCC)NC(=O)c1cncc(-n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1,XIUAEKWGSMPHDC-UHFFFAOYSA-N
25104
+ rxn:3:8607:59852:120322,CN(C)C(c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NCC4(CS(=O)(=O)F)CC4)C3)C2)nn1)C1CC1,HSBQYWLEGZYGGR-RVEPMOMFSA-N
25105
+ rxn:3:8620:59842:127108,CCS(=O)(=O)CC(C)(C)CNC(=O)[C@H]1CC=C[C@H](n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1,LAFOKVCGBXXLAM-OALUTQOASA-N
25106
+ rxn:3:8620:59842:128822,CN(C)C1(c2cn([C@H]3C=CC[C@H](C(=O)NCCOC4CCS(=O)(=O)C4)C3)nn2)CCC(F)(F)CC1,DBDYEFUKRAODPO-ADUPEVMXSA-N