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urdof7 commited on
Commit
c4d54e5
·
verified ·
1 Parent(s): 6ae9a45

Added 303 molecules from epoch 17414 for O15379

Browse files
Files changed (1) hide show
  1. O15379_molecules.csv +303 -0
O15379_molecules.csv CHANGED
@@ -23697,3 +23697,306 @@ rxn:1:702:59811,C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@H]43)[C@@H]1CC[C@@]2(O)c1cn(C
23697
  rxn:1:702:61881,C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@H]43)[C@@H]1CC[C@@]2(O)c1cn(C2C=CCCC2)nn1,TWNYICXUWBGVNL-MYCBRVCZSA-N
23698
  rxn:1:702:64835,C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@H]43)[C@@H]1CC[C@@]2(O)c1cn(-c2cccc(C#N)c2)nn1,OTRIRALFPKPYCO-VGSPSRCMSA-N
23699
  rxn:1:7801:48973,CC(C)(C)OC(=O)NC1(c2cn(CCC(O)C(O)c3cccc4[nH]ccc34)nn2)CC(F)(F)C1,FGBLAOCIRNPHKA-UHFFFAOYSA-N
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
23697
  rxn:1:702:61881,C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@H]43)[C@@H]1CC[C@@]2(O)c1cn(C2C=CCCC2)nn1,TWNYICXUWBGVNL-MYCBRVCZSA-N
23698
  rxn:1:702:64835,C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@H]43)[C@@H]1CC[C@@]2(O)c1cn(-c2cccc(C#N)c2)nn1,OTRIRALFPKPYCO-VGSPSRCMSA-N
23699
  rxn:1:7801:48973,CC(C)(C)OC(=O)NC1(c2cn(CCC(O)C(O)c3cccc4[nH]ccc34)nn2)CC(F)(F)C1,FGBLAOCIRNPHKA-UHFFFAOYSA-N
23700
+ rxn:3:1086:65592:109170,COc1cccc(C2(NC(=O)Cc3nnc(N4CC(Cn5cc(CN6CCC(F)(F)CC6)nn5)CC4=O)[nH]3)CC2)c1,XDNHDKCMCASSLJ-UHFFFAOYSA-N
23701
+ rxn:3:1086:65592:125861,CC1CCCC(c2cccc(NC(=O)Cc3nnc(N4CC(Cn5cc(CN6CCC(F)(F)CC6)nn5)CC4=O)[nH]3)c2)C1,UEMWIBQRWQUTSD-UHFFFAOYSA-N
23702
+ rxn:3:1086:65592:77073,CCC1CCCCC1c1cccc(NC(=O)Cc2nnc(N3CC(Cn4cc(CN5CCC(F)(F)CC5)nn4)CC3=O)[nH]2)c1,SIPCFYXOBVMLCW-UHFFFAOYSA-N
23703
+ rxn:3:11407:63963:151783,O=C1CC(Cn2cc(C3CCN(C4CCCC4)CC3)nn2)CN1C1(C(=O)Nc2ccc(OS(=O)(=O)F)c3ccccc23)CCCC1,CWLZSLDZFMYFCF-UHFFFAOYSA-N
23704
+ rxn:3:11519:51283:109503,C=C(C)C[N+](C)(C)Cc1cn(CC2C(c3ccccc3C3(C(=O)NC4CCO4)CC3)C2(F)F)nn1,JNLTYCGUXAZEPZ-UHFFFAOYSA-O
23705
+ rxn:3:14351:59852:68090,N#CC12CC(c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)Nc6cccc(CS(=O)(=O)F)c6)C5)C4)nn3)(C1)C2,LEXDMLLYLLZHPT-DLIRTBKRSA-N
23706
+ rxn:3:1754:63966:80699,O=C1CC(Cn2cc(CSc3ccc(F)c(F)c3)nn2)CN1C1(C(=O)N[C@@H](c2ccsc2)C2CC2)CCCCC1,OAGYSYSJNCZILF-MLARANPPSA-N
23707
+ rxn:3:2259:62772:133611,CCN1CCC(c2cn(CC3CC(=O)N(C(C(=O)NC(c4cccs4)C4CCCCCC4)c4ccc(F)cc4F)C3)nn2)CC1,KEASCPDMNLVCDF-UHFFFAOYSA-N
23708
+ rxn:3:23033:65592:85432,CCN1CCN(Cc2ccc(-c3cn(CC4CC(=O)N(c5nnc(CC(=O)NC6CCCC7C6C7(F)F)[nH]5)C4)nn3)cc2)CC1,DWSYFSFRPWDTMK-UHFFFAOYSA-N
23709
+ rxn:3:23036:65592:105587,CCC1CCCC(NC(=O)Cc2nnc(N3CC(Cn4cc(-c5ccc(CN6CCC(F)(F)CC6)cc5)nn4)CC3=O)[nH]2)CC1,VBBXMIRMNUOJHQ-UHFFFAOYSA-N
23710
+ rxn:3:23036:65592:135904,CC(NC(=O)Cc1nnc(N2CC(Cn3cc(-c4ccc(CN5CCC(F)(F)CC5)cc4)nn3)CC2=O)[nH]1)C1CCCOC1,GQNNKDXSKHQTRE-UHFFFAOYSA-N
23711
+ rxn:3:23036:65592:138291,CC1(C)C(NC(=O)Cc2nnc(N3CC(Cn4cc(-c5ccc(CN6CCC(F)(F)CC6)cc5)nn4)CC3=O)[nH]2)C2CCOC21,URBPUBAQFSWOLN-UHFFFAOYSA-N
23712
+ rxn:3:23036:65592:69083,CC(NC(=O)Cc1nnc(N2CC(Cn3cc(-c4ccc(CN5CCC(F)(F)CC5)cc4)nn3)CC2=O)[nH]1)C1COC1,WZLKNUXNOQGMTD-UHFFFAOYSA-N
23713
+ rxn:3:23173:63963:103789,O=C1CC(Cn2cc(C3CCN(CCF)CC3)nn2)CN1C1(C(=O)N[C@H](c2ccoc2)c2ccsc2)CCCC1,IHASNFQMAUHMIU-IAIRZMIISA-N
23714
+ rxn:3:23819:63963:99736,O=C1CC(Cn2cc(C3(n4ccnn4)CCSCC3)nn2)CN1C1(C(=O)NCc2ccc(S(=O)(=O)F)cc2)CCCC1,LMTMYCCZYMXHGK-UHFFFAOYSA-N
23715
+ rxn:3:24201:62784:98432,CC(c1cn(CC2CC(=O)N(C(C(=O)NOCc3ccsc3)C3CCCCC3)C2)nn1)N1CC(F)(F)C1,ZAZFTGZPBKEHDS-UHFFFAOYSA-N
23716
+ rxn:3:24204:62782:98432,CC(c1cn(CC2CC(=O)N(C(C(=O)NOCc3ccsc3)C3CCCC3)C2)nn1)N1CCC(F)(F)C1,HYMXBAUXJQOOQZ-UHFFFAOYSA-N
23717
+ rxn:3:24204:62784:98432,CC(c1cn(CC2CC(=O)N(C(C(=O)NOCc3ccsc3)C3CCCCC3)C2)nn1)N1CCC(F)(F)C1,KDLMCJZJIXZBLF-UHFFFAOYSA-N
23718
+ rxn:3:24204:63924:127929,CC(c1cn(CC2CC(=O)N(c3c(C(=O)NC4(c5ccsc5)CCCC4)cnn3C)C2)nn1)N1CCC(F)(F)C1,CKVKVWPFSIQVLG-UHFFFAOYSA-N
23719
+ rxn:3:24204:63924:75800,CC(c1cn(CC2CC(=O)N(c3c(C(=O)N[C@@H](c4ccoc4)C4CCCCC4)cnn3C)C2)nn1)N1CCC(F)(F)C1,WFXMBNVIHKDEIC-XYVRPBRGSA-N
23720
+ rxn:3:24204:63924:81691,CC(c1cn(CC2CC(=O)N(c3c(C(=O)N[C@@H](c4cccs4)C4CCCC4)cnn3C)C2)nn1)N1CCC(F)(F)C1,NIDCJLNQROOHJH-ZPHNUYGRSA-N
23721
+ rxn:3:24204:63924:95878,CC(c1cn(CC2CC(=O)N(c3c(C(=O)NC(c4cccs4)C4CCCC4)cnn3C)C2)nn1)N1CCC(F)(F)C1,NIDCJLNQROOHJH-UHFFFAOYSA-N
23722
+ rxn:3:24206:59852:118526,CC(c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)Nc4cc5ccccc5oc4=O)C3)C2)nn1)N1CCC(F)(F)CC1,NHKDBQSFGLOBLG-QRFFXBAXSA-N
23723
+ rxn:3:24206:59852:130881,CC(c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)Nc4cccc5ccoc45)C3)C2)nn1)N1CCC(F)(F)CC1,WBBPRRZBIAPMHQ-GDCYWBNYSA-N
23724
+ rxn:3:24206:59852:134761,CC(c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)Nc4coc5ccccc45)C3)C2)nn1)N1CCC(F)(F)CC1,ISBSJJWBKCYGKG-SYGLVGHYSA-N
23725
+ rxn:3:24206:59852:87880,CC(c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NOCc4ccco4)C3)C2)nn1)N1CCC(F)(F)CC1,IZDLPSWQNSHFKN-JVVKFSLBSA-N
23726
+ rxn:3:24206:62782:66029,CC(c1cn(CC2CC(=O)N(C(C(=O)NOCc3csc4ccccc34)C3CCCC3)C2)nn1)N1CCC(F)(F)CC1,GSXWAIAOWXVGHG-UHFFFAOYSA-N
23727
+ rxn:3:24206:62782:98432,CC(c1cn(CC2CC(=O)N(C(C(=O)NOCc3ccsc3)C3CCCC3)C2)nn1)N1CCC(F)(F)CC1,KVEZZEXTMNOMFD-UHFFFAOYSA-N
23728
+ rxn:3:24206:62784:66029,CC(c1cn(CC2CC(=O)N(C(C(=O)NOCc3csc4ccccc34)C3CCCCC3)C2)nn1)N1CCC(F)(F)CC1,JUTAOOVUJRPCLM-UHFFFAOYSA-N
23729
+ rxn:3:24206:63924:108665,CC(c1cn(CC2CC(=O)N(c3c(C(=O)N[C@@H](c4ccsc4)C4CCC4)cnn3C)C2)nn1)N1CCC(F)(F)CC1,WRFUIVLQLAXBLZ-ZPHNUYGRSA-N
23730
+ rxn:3:24206:63924:134605,CC(c1cn(CC2CC(=O)N(c3c(C(=O)N[C@H](c4cccs4)C4CCCC4)cnn3C)C2)nn1)N1CCC(F)(F)CC1,DXWSPWCKTUCTFV-SALGDXJJSA-N
23731
+ rxn:3:24206:63924:73742,CC(c1cn(CC2CC(=O)N(c3c(C(=O)NC(c4ccsc4)C4CCOCC4)cnn3C)C2)nn1)N1CCC(F)(F)CC1,GUTCOYJQCDEBRC-UHFFFAOYSA-N
23732
+ rxn:3:24206:63924:86245,CC(c1cn(CC2CC(=O)N(c3c(C(=O)N[C@H](c4ccoc4)C4CCC4)cnn3C)C2)nn1)N1CCC(F)(F)CC1,FZAKIOSHNLWXQA-BRVOVERQSA-N
23733
+ rxn:3:24206:63924:94140,CC(c1cn(CC2CC(=O)N(c3c(C(=O)N[C@@H](c4ccoc4)C4CCC4)cnn3C)C2)nn1)N1CCC(F)(F)CC1,FZAKIOSHNLWXQA-ZPHNUYGRSA-N
23734
+ rxn:3:24206:63988:69886,CC(c1cn(CC2CC(=O)N(CC(=O)NCCSc3ccc4c(c3)OCCCO4)C2)nn1)N1CCC(F)(F)CC1,DOBPGUYOIPYJTB-UHFFFAOYSA-N
23735
+ rxn:3:24206:64902:112976,CC(c1cn(CC2CC(=O)N(c3ccncc3C(=O)NO[Si](C)(C)C)C2)nn1)N1CCC(F)(F)CC1,VGNBSVUDQRAISP-UHFFFAOYSA-N
23736
+ rxn:3:24206:65592:70776,CC(c1cn(CC2CC(=O)N(c3nnc(CC(=O)NC4CC5(CCOC5)Oc5ccccc54)[nH]3)C2)nn1)N1CCC(F)(F)CC1,MWFMDNHQUOJOKF-UHFFFAOYSA-N
23737
+ rxn:3:24206:65592:76541,CC(c1cn(CC2CC(=O)N(c3nnc(CC(=O)N[C@H]4CCCOc5ccccc54)[nH]3)C2)nn1)N1CCC(F)(F)CC1,WPENOPNFWBMOFJ-GRERDSQWSA-N
23738
+ rxn:3:24207:59852:87880,CC(c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NOCc4ccco4)C3)C2)nn1)N1CCCC(F)(F)C1,CSBQIPRZAXDSMV-JVVKFSLBSA-N
23739
+ rxn:3:30323:59852:120322,CC(C)n1ccc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCC5(CS(=O)(=O)F)CC5)C4)C3)nn2)n1,CYDGJXDNZZJRGB-IERKJGKXSA-N
23740
+ rxn:3:31238:63963:121893,O=C1CC(Cn2cc(CN3CC(F)(F)C3)nn2)CN1C1(C(=O)N[C@H](c2ccsc2)C2CCC2)CCCC1,KRJHJQIUVOXGTM-IMMUGOHXSA-N
23741
+ rxn:3:31238:63963:126105,O=C1CC(Cn2cc(CN3CC(F)(F)C3)nn2)CN1C1(C(=O)N[C@H](c2ccsc2)C2CC2)CCCC1,XAZJZASNRLRAHP-UGNFMNBCSA-N
23742
+ rxn:3:31238:63963:80699,O=C1CC(Cn2cc(CN3CC(F)(F)C3)nn2)CN1C1(C(=O)N[C@@H](c2ccsc2)C2CC2)CCCC1,XAZJZASNRLRAHP-IVAFLUGOSA-N
23743
+ rxn:3:32254:59852:110719,CN(C)c1cncc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NOCC(C)(F)F)C4)C3)nn2)c1,XRJWNATYWWKKFW-XXTRANHVSA-N
23744
+ rxn:3:32592:59852:129417,CN(C)c1cc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NC5C6CCCC(F)(F)C65)C4)C3)nn2)ccn1,MVKWWANVPXTZLG-HCPJESEVSA-N
23745
+ rxn:3:37715:59852:128859,CN(C)c1cccc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NC5CC(F)(F)C5)C4)C3)nn2)n1,KQNWIVFDFOWKSD-XXTRANHVSA-N
23746
+ rxn:3:37853:59852:66152,CN(C)c1ccc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NC5CCC(F)(F)C5)C4)C3)nn2)s1,ZGGYNXZKRZMDMX-BOHSKOPMSA-N
23747
+ rxn:3:37896:59852:100703,CN(C)c1ccc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NC5(C)CC(F)(F)C5)C4)C3)nn2)nc1,PNFSTDKUSNGRIK-XWATYHNTSA-N
23748
+ rxn:3:37951:59852:109503,N#CC(F)(F)c1cccc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NC5CCO5)C4)C3)nn2)c1,NXMQVOCJBSNEDM-AZIUHJDESA-N
23749
+ rxn:3:40007:17548:140411,CCn1nc(-c2cn(CC=Cc3cscc3C(=O)NCC(OC)C3CCC(F)(F)CC3)nn2)cc1C,PVXVYTAJSITXMA-UHFFFAOYSA-N
23750
+ rxn:3:40007:35117:123778,C=C(C)c1cn(CC=Cc2cscc2C(=O)NC2(COC)CCC(F)(F)CC2)nn1,LEFYWGXBBPGAQH-UHFFFAOYSA-N
23751
+ rxn:3:40007:35117:140411,C=C(C)c1cn(CC=Cc2cscc2C(=O)NCC(OC)C2CCC(F)(F)CC2)nn1,QZXLNUOGDMTRNX-UHFFFAOYSA-N
23752
+ rxn:3:40007:35117:69561,C=C(C)c1cn(CC=Cc2cscc2C(=O)NCC(OCC)C2CCC(F)(F)CC2)nn1,ONCOBJNAWFMPCQ-UHFFFAOYSA-N
23753
+ rxn:3:40295:35117:123778,C=C(C)c1cn(CC=Cc2csc(CC(=O)NC3(COC)CCC(F)(F)CC3)c2)nn1,MSKJNGLCLOIPSG-UHFFFAOYSA-N
23754
+ rxn:3:40295:35117:140411,C=C(C)c1cn(CC=Cc2csc(CC(=O)NCC(OC)C3CCC(F)(F)CC3)c2)nn1,XWEJIPJLXCQCIX-UHFFFAOYSA-N
23755
+ rxn:3:40554:35117:123778,C=C(C)c1cn(CC=Cc2cncc(C(=O)NC3(COC)CCC(F)(F)CC3)c2)nn1,PBLIMBTWMQRRBX-UHFFFAOYSA-N
23756
+ rxn:3:40554:35117:140411,C=C(C)c1cn(CC=Cc2cncc(C(=O)NCC(OC)C3CCC(F)(F)CC3)c2)nn1,BOKCPPFDVGPMMV-UHFFFAOYSA-N
23757
+ rxn:3:40554:35117:68267,C=C(C)c1cn(CC=Cc2cncc(C(=O)NC3(CCOC)CCC(F)(F)CC3)c2)nn1,ICPGHCATXXUOJI-UHFFFAOYSA-N
23758
+ rxn:3:40559:35117:123778,C=C(C)c1cn(CC=Cc2cccc(C(=O)NC3(COC)CCC(F)(F)CC3)n2)nn1,XBKZVISVSQBREX-UHFFFAOYSA-N
23759
+ rxn:3:40559:35117:140411,C=C(C)c1cn(CC=Cc2cccc(C(=O)NCC(OC)C3CCC(F)(F)CC3)n2)nn1,RSLNKERPFKIPDK-UHFFFAOYSA-N
23760
+ rxn:3:40785:283:140411,COC(CNC(=O)c1ccc(C=CCn2cc(Cc3cscn3)nn2)cc1C)C1CCC(F)(F)CC1,STOGORGAAYJTEM-UHFFFAOYSA-N
23761
+ rxn:3:40949:35117:123778,C=C(C)c1cn(CC=Cc2ccc(CC(=O)NC3(COC)CCC(F)(F)CC3)nc2)nn1,GBMABQIYCHXRTO-UHFFFAOYSA-N
23762
+ rxn:3:40949:35117:140411,C=C(C)c1cn(CC=Cc2ccc(CC(=O)NCC(OC)C3CCC(F)(F)CC3)nc2)nn1,MCLAXXMSVIPMLK-UHFFFAOYSA-N
23763
+ rxn:3:42129:35117:68267,C=C(C)c1cn(CC#Cc2ccc(C(=O)NC3(CCOC)CCC(F)(F)CC3)s2)nn1,ABUDLRLQCZZDAW-UHFFFAOYSA-N
23764
+ rxn:3:42681:17621:69106,CCn1nc(-c2cn(CC#Cc3cccnc3C(=O)NC3CCC(F)(F)c4cc(OC)ccc43)nn2)cc1C1CCC1,VHHBSINCWWAXCG-UHFFFAOYSA-N
23765
+ rxn:3:42681:17639:129417,CCCn1nc(-c2cn(CC#Cc3cccnc3C(=O)NC3C4CCCC(F)(F)C43)nn2)cc1C1CCCC1,FDORGQWNAAOZNX-UHFFFAOYSA-N
23766
+ rxn:3:42681:17724:129417,CCCn1nc(-c2cn(CC#Cc3cccnc3C(=O)NC3C4CCCC(F)(F)C43)nn2)cc1C1CCCCC1,NTVILHAPEBDBJN-UHFFFAOYSA-N
23767
+ rxn:3:42686:2259:67435,CCN1CCC(c2cn(CC#Cc3ncccc3C(=O)NC(c3ccccc3)C3(O[Si](C)(C)C)CCC3)nn2)CC1,VXDONGMEYUBZMF-UHFFFAOYSA-N
23768
+ rxn:3:42987:2259:66849,CCN1CCC(c2cn(CC#Cc3cnn([C@@H](C)C(=O)NC4CC(F)c5ccccc54)c3)nn2)CC1,ZKKALAXBNQNFIF-CCYWVKEMSA-N
23769
+ rxn:3:42987:29726:108029,C[C@@H](C(=O)NC1C(c2cccs2)C1(F)F)n1cc(C#CCn2cc(C3=CCCCCCCCCCC3)nn2)cn1,ZGZZUSBOBDCLDO-ZJOVHXHXSA-N
23770
+ rxn:3:43042:23143:68928,CCN1CC(c2cn(CC#Cc3cc(C(=O)N[C@@H](c4cccs4)C4CCCCC4)c(F)cn3)nn2)C1,RREVTCQEEJNABV-AREMUKBSSA-N
23771
+ rxn:3:43042:23158:68127,CCN1CCC(c2cn(CC#Cc3cc(C(=O)N[C@@H](c4ccoc4)C4CCCC4)c(F)cn3)nn2)C1,HNQDEMXIGZXVTA-NBXNUCLWSA-N
23772
+ rxn:3:43044:2259:68127,CCN1CCC(c2cn(CC#Cc3nccc(C(=O)N[C@@H](c4ccoc4)C4CCCC4)c3F)nn2)CC1,XVXVZCMHCBSHHL-HHHXNRCGSA-N
23773
+ rxn:3:43044:23158:68127,CCN1CCC(c2cn(CC#Cc3nccc(C(=O)N[C@@H](c4ccoc4)C4CCCC4)c3F)nn2)C1,JKWZQFOMYIZLMZ-NBXNUCLWSA-N
23774
+ rxn:3:43074:2259:66248,CCN1CCC(c2cn(CC#Cc3ccc(CC(=O)NC4CCC(F)C4)nc3)nn2)CC1,GREMYHNCJMXZAC-UHFFFAOYSA-N
23775
+ rxn:3:43162:2259:68127,CCN1CCC(c2cn(CC#Cc3ccc(F)c(CC(=O)N[C@@H](c4ccoc4)C4CCCC4)c3)nn2)CC1,JWSMFGARJZWNIW-SSEXGKCCSA-N
23776
+ rxn:3:43162:2259:68334,CCN1CCC(c2cn(CC#Cc3ccc(F)c(CC(=O)NC(c4ccco4)C4CCCC4)c3)nn2)CC1,ARBWSYKUYCMRFT-UHFFFAOYSA-N
23777
+ rxn:3:43162:23143:68127,CCN1CC(c2cn(CC#Cc3ccc(F)c(CC(=O)N[C@@H](c4ccoc4)C4CCCC4)c3)nn2)C1,WEJJWXOPRHGSKA-MUUNZHRXSA-N
23778
+ rxn:3:43164:2259:69859,CCN1CCC(c2cn(CC#Cc3ccc(CC(=O)N[C@H]4CC[Se]C4)cc3F)nn2)CC1,VPTHDAWMKWXFBC-NRFANRHFSA-N
23779
+ rxn:3:43166:2259:66248,CCN1CCC(c2cn(CC#Cc3ccc(CC(=O)NC4CCC(F)C4)c(F)c3)nn2)CC1,NDJDASBNHIALLI-UHFFFAOYSA-N
23780
+ rxn:3:43166:23143:68127,CCN1CC(c2cn(CC#Cc3ccc(CC(=O)N[C@@H](c4ccoc4)C4CCCC4)c(F)c3)nn2)C1,RUACXTSBBVPPJK-MUUNZHRXSA-N
23781
+ rxn:3:43166:23143:68928,CCN1CC(c2cn(CC#Cc3ccc(CC(=O)N[C@@H](c4cccs4)C4CCCCC4)c(F)c3)nn2)C1,RGHKTWWXNMBPBB-GDLZYMKVSA-N
23782
+ rxn:3:43417:11681:68267,COCCC1(NC(=O)C2CC=CC(n3cc(CN4CCCCC4c4cccnc4)nn3)C2)CCC(F)(F)CC1,YHUFTTPNPKZVDA-UHFFFAOYSA-N
23783
+ rxn:3:43417:11681:69561,CCOC(CNC(=O)C1CC=CC(n2cc(CN3CCCCC3c3cccnc3)nn2)C1)C1CCC(F)(F)CC1,UJBNVANQBJGVDM-UHFFFAOYSA-N
23784
+ rxn:3:43417:1251:69696,CN(C)c1ccc(-c2cn(C3C=CCC(C(=O)NC(C)(C)C(F)(F)C4CCCC4)C3)nn2)cn1,RODMIFLNVQKDNG-UHFFFAOYSA-N
23785
+ rxn:3:43417:32592:134908,CN(C)c1cc(-c2cn(C3C=CCC(C(=O)NCC4CC(C)(C)CC(F)(F)C4)C3)nn2)ccn1,VKGXICZHWZOEMA-UHFFFAOYSA-N
23786
+ rxn:3:43417:3654:68267,COCCC1(NC(=O)C2CC=CC(n3cc(-c4ncnc5sc(-c6ccccc6)cc45)nn3)C2)CCC(F)(F)CC1,FCWSHRZBLONNKA-UHFFFAOYSA-N
23787
+ rxn:3:43417:4387:68267,COCCC1(NC(=O)C2CC=CC(n3cc(CSc4nnnn4-c4ccccc4)nn3)C2)CCC(F)(F)CC1,GMUBYIQKULICNR-UHFFFAOYSA-N
23788
+ rxn:3:43417:4461:68267,COCCC1(NC(=O)C2CC=CC(n3cc(CN(C)C(C)c4cccs4)nn3)C2)CCC(F)(F)CC1,KQWPISCRIBESCB-UHFFFAOYSA-N
23789
+ rxn:3:43417:4:69696,CN(C)c1ccc(-c2cn(C3C=CCC(C(=O)NC(C)(C)C(F)(F)C4CCCC4)C3)nn2)nn1,RIVABMOJHAGQIO-UHFFFAOYSA-N
23790
+ rxn:3:43417:5293:68267,COCCC1(NC(=O)C2CC=CC(n3cc(Cn4nnnc4-c4ccc(C)cc4)nn3)C2)CCC(F)(F)CC1,KLKKUGOXGAMDIE-UHFFFAOYSA-N
23791
+ rxn:3:43417:5322:68267,COCCC1(NC(=O)C2CC=CC(n3cc(Cn4nnc5cc(C)cnc54)nn3)C2)CCC(F)(F)CC1,SZUPVAVMLUHVPK-UHFFFAOYSA-N
23792
+ rxn:3:43417:5474:69696,CN(C)c1ncc(-c2cn(C3C=CCC(C(=O)NC(C)(C)C(F)(F)C4CCCC4)C3)nn2)cn1,AGMHCENKAQLMBY-UHFFFAOYSA-N
23793
+ rxn:3:43417:5864:68267,COCCC1(NC(=O)C2CC=CC(n3cc(-c4ccc5nccc(N(C)C)c5c4)nn3)C2)CCC(F)(F)CC1,XDUIMKXMYPQLSA-UHFFFAOYSA-N
23794
+ rxn:3:43417:5970:68267,COCCC1(NC(=O)C2CC=CC(n3cc(-c4ccc(-c5cnn(C)c5)cc4)nn3)C2)CCC(F)(F)CC1,VMXAKVDJINMLKM-UHFFFAOYSA-N
23795
+ rxn:3:43417:6307:68267,COCCC1(NC(=O)C2CC=CC(n3cc(Cn4nnc5c4-c4ccccc4C5)nn3)C2)CCC(F)(F)CC1,WTRUOFPDBQYHGB-UHFFFAOYSA-N
23796
+ rxn:3:43417:6316:69509,CCOC1(CNC(=O)C2CC=CC(n3cc(Cn4nncc4-c4ccsc4)nn3)C2)CCC(F)(F)CC1,DJEPOUIKZWYZMD-UHFFFAOYSA-N
23797
+ rxn:3:43417:6383:67374,CN(C)c1cc(-c2cn(C3C=CCC(C(=O)NC(C)(C)C4CCC(F)(F)C4)C3)nn2)ncn1,RIMZKZRQJSNHBW-UHFFFAOYSA-N
23798
+ rxn:3:43417:6425:68267,COCCC1(NC(=O)C2CC=CC(n3cc(-c4ccc(-c5ccnn5C)s4)nn3)C2)CCC(F)(F)CC1,YEQYAJZFSNJIPP-UHFFFAOYSA-N
23799
+ rxn:3:43417:6428:68267,COCCC1(NC(=O)C2CC=CC(n3cc(-c4ccc(-c5cnn(C)c5)s4)nn3)C2)CCC(F)(F)CC1,DGNBIFCRZRUTBJ-UHFFFAOYSA-N
23800
+ rxn:3:43417:6439:68267,COCCC1(NC(=O)C2CC=CC(n3cc(-c4cc(-c5cnn(C)c5)cs4)nn3)C2)CCC(F)(F)CC1,LSZALRLNVQIFTI-UHFFFAOYSA-N
23801
+ rxn:3:43417:6441:69509,CCOC1(CNC(=O)C2CC=CC(n3cc(-c4ccc(-c5cncn5C)s4)nn3)C2)CCC(F)(F)CC1,NMTIMTGCWHKDIO-UHFFFAOYSA-N
23802
+ rxn:3:43417:6450:68267,C=C(C)Cn1cc(-c2cn(C3C=CCC(C(=O)NC4(CCOC)CCC(F)(F)CC4)C3)nn2)cn1,SFVRMJOSWAKETD-UHFFFAOYSA-N
23803
+ rxn:3:43417:6607:68267,COCCC1(NC(=O)C2CC=CC(n3cc(Cn4ccn5ncc(-c6ccccn6)c45)nn3)C2)CCC(F)(F)CC1,KVTJMMTXXVOPLA-UHFFFAOYSA-N
23804
+ rxn:3:43417:6661:68267,COCCC1(NC(=O)C2CC=CC(n3cc(Cn4nc(-c5ccncc5)c5c4CCC5)nn3)C2)CCC(F)(F)CC1,HMFOSWDBMRBTOU-UHFFFAOYSA-N
23805
+ rxn:3:43417:6662:68267,COCCC1(NC(=O)C2CC=CC(n3cc(Cn4nc(-c5cccnc5)c5c4CCC5)nn3)C2)CCC(F)(F)CC1,DKTLMWWRMLTWFS-UHFFFAOYSA-N
23806
+ rxn:3:43417:6663:69696,CC(C)(NC(=O)C1CC=CC(n2cc(Cn3nc(-c4ccccn4)c4c3CCC4)nn2)C1)C(F)(F)C1CCCC1,INNMZUHTHPWYPC-UHFFFAOYSA-N
23807
+ rxn:3:43417:6741:69509,CCOC1(CNC(=O)C2CC=CC(n3cc(Cn4cc(-c5cccs5)cn4)nn3)C2)CCC(F)(F)CC1,JGVALFWOWTWQEN-UHFFFAOYSA-N
23808
+ rxn:3:43417:6826:68267,COCCC1(NC(=O)C2CC=CC(n3cc(Cn4cc(C#N)c(-c5cccnc5)n4)nn3)C2)CCC(F)(F)CC1,KKCLNEKGCGKGGQ-UHFFFAOYSA-N
23809
+ rxn:3:43417:6827:68267,COCCC1(NC(=O)C2CC=CC(n3cc(Cn4cc(C#N)c(-c5ccccn5)n4)nn3)C2)CCC(F)(F)CC1,WWWHUCRMLUQBIZ-UHFFFAOYSA-N
23810
+ rxn:3:43417:6859:68267,COCCC1(NC(=O)C2CC=CC(n3cc(Cn4nc(-c5ccsc5)cc4C4CC4)nn3)C2)CCC(F)(F)CC1,ZKJFEGZFHUUTMR-UHFFFAOYSA-N
23811
+ rxn:3:43417:6878:67374,CC(C)(NC(=O)C1CC=CC(n2cc(Cn3nc(-c4cccnc4)cc3C3CC3)nn2)C1)C1CCC(F)(F)C1,JVVODALAOLWAOS-UHFFFAOYSA-N
23812
+ rxn:3:43417:6886:68267,COCCC1(NC(=O)C2CC=CC(n3cc(Cn4nc(-c5ccccn5)cc4C)nn3)C2)CCC(F)(F)CC1,VAARPAIZIQXXKG-UHFFFAOYSA-N
23813
+ rxn:3:43417:7139:68267,COCCC1(NC(=O)C2CC=CC(n3cc(-c4cncc5c4cnn5-c4ccccc4)nn3)C2)CCC(F)(F)CC1,UZDZDXPOUZUBBT-UHFFFAOYSA-N
23814
+ rxn:3:43417:8620:117298,CN(C)C1(c2cn(C3C=CCC(C(=O)Nc4ccc(C#CC5CC5)cc4)C3)nn2)CCC(F)(F)CC1,UKPSEGSJAWTSER-UHFFFAOYSA-N
23815
+ rxn:3:43417:8620:121443,CN(C)C1(c2cn(C3C=CCC(C(=O)NOS(C)(=O)=O)C3)nn2)CCC(F)(F)CC1,XIUGHHOILDOMGH-UHFFFAOYSA-N
23816
+ rxn:3:43417:8620:68326,CCCC(NC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1)c1cccs1,GRFGNGGUCCDLMY-UHFFFAOYSA-N
23817
+ rxn:3:43417:8620:69877,COCC#Cc1cccc(NC(=O)C2CC=CC(n3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)C2)c1,WRAUOHIBGMCBOR-UHFFFAOYSA-N
23818
+ rxn:3:43417:8620:75085,CN(C)C1(c2cn(C3C=CCC(C(=O)NCCOC[Si](C)(C)C)C3)nn2)CCC(F)(F)CC1,RROOVLIRVXUVQZ-UHFFFAOYSA-N
23819
+ rxn:3:43417:8620:97875,COCC#Cc1ccccc1NC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1,UDACINYJSUWKMM-UHFFFAOYSA-N
23820
+ rxn:3:43417:8620:99954,CC(CCc1ccsc1)NC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1,PZHIHABCXVOPTC-UHFFFAOYSA-N
23821
+ rxn:3:43417:9708:68267,COCCC1(NC(=O)C2CC=CC(n3cc(CSc4nc(-c5ccc(F)cc5)cs4)nn3)C2)CCC(F)(F)CC1,XPWYFDLJVMLJBK-UHFFFAOYSA-N
23822
+ rxn:3:43417:9959:69509,CCOC1(CNC(=O)C2CC=CC(n3cc(CSc4nc(-c5cccnc5)cs4)nn3)C2)CCC(F)(F)CC1,RFSWORMCVZHFGB-UHFFFAOYSA-N
23823
+ rxn:3:43435:8620:108649,CN(C)C1(c2cn(CC#Cc3ccc(C4(C(=O)NC5C6CCCOC65)CC4)cc3)nn2)CCC(F)(F)CC1,LTFHAFCXEDUZRY-UHFFFAOYSA-N
23824
+ rxn:3:43435:8620:129110,CN(C)C1(c2cn(CC#Cc3ccc(C4(C(=O)NC5COC5)CC4)cc3)nn2)CCC(F)(F)CC1,ULMMDINRVYEXRY-UHFFFAOYSA-N
23825
+ rxn:3:43435:8620:72955,CN(C)C1(c2cn(CC#Cc3ccc(C4(C(=O)NC5C6CCC65)CC4)cc3)nn2)CCC(F)(F)CC1,WYZFZSBNPHDJBC-UHFFFAOYSA-N
23826
+ rxn:3:43435:8620:83089,CN(C)C1(c2cn(CC#Cc3ccc(C4(C(=O)NC5C6CCCC65)CC4)cc3)nn2)CCC(F)(F)CC1,DCAFWNYOLFRWIH-UHFFFAOYSA-N
23827
+ rxn:3:43435:8620:94305,CN(C)C1(c2cn(CC#Cc3ccc(C4(C(=O)NC5C6CCCCC65)CC4)cc3)nn2)CCC(F)(F)CC1,RDWVGVROMVXUBT-UHFFFAOYSA-N
23828
+ rxn:3:43780:16894:140611,CCCc1c(-c2cn(-c3cccc(C#CCC(=O)NC4CCCC(F)(F)C4)c3)nn2)cnn1C1CCC1,HSBWUKFJPQENFG-UHFFFAOYSA-N
23829
+ rxn:3:43780:16894:66152,CCCc1c(-c2cn(-c3cccc(C#CCC(=O)NC4CCC(F)(F)C4)c3)nn2)cnn1C1CCC1,DOAZKUYPFXDZGZ-UHFFFAOYSA-N
23830
+ rxn:3:43780:17653:140411,CCCc1cc(-c2cn(-c3cccc(C#CCC(=O)NCC(OC)C4CCC(F)(F)CC4)c3)nn2)nn1C1CCCC1,QYPDPXVEZIZRCG-UHFFFAOYSA-N
23831
+ rxn:3:43780:17653:140611,CCCc1cc(-c2cn(-c3cccc(C#CCC(=O)NC4CCCC(F)(F)C4)c3)nn2)nn1C1CCCC1,AYOJQYSTUWHVJV-UHFFFAOYSA-N
23832
+ rxn:3:43780:17653:69106,CCCc1cc(-c2cn(-c3cccc(C#CCC(=O)NC4CCC(F)(F)c5cc(OC)ccc54)c3)nn2)nn1C1CCCC1,OYFMYIZXUVRBPZ-UHFFFAOYSA-N
23833
+ rxn:3:43780:17653:85069,CCCc1cc(-c2cn(-c3cccc(C#CCC(=O)NC4CCC(F)(F)CC4)c3)nn2)nn1C1CCCC1,AWPBURBVOHZBDK-UHFFFAOYSA-N
23834
+ rxn:3:43780:17653:86559,CCCc1cc(-c2cn(-c3cccc(C#CCC(=O)NC4C(F)(F)C45CC5)c3)nn2)nn1C1CCCC1,XBEPHVYSRIAGHS-UHFFFAOYSA-N
23835
+ rxn:3:43780:17724:86559,CCCn1nc(-c2cn(-c3cccc(C#CCC(=O)NC4C(F)(F)C45CC5)c3)nn2)cc1C1CCCCC1,GHPSZGDVBAQUJU-UHFFFAOYSA-N
23836
+ rxn:3:43780:2259:66635,CCN1CCC(c2cn(-c3cccc(C#CCC(=O)NCC4(F)CCSC4)c3)nn2)CC1,FUDBXOKVQGAJSM-UHFFFAOYSA-N
23837
+ rxn:3:43780:2259:66798,CCN1CCC(c2cn(-c3cccc(C#CCC(=O)NCC4(F)CCOC4)c3)nn2)CC1,CERNPAGONFAHAY-UHFFFAOYSA-N
23838
+ rxn:3:43780:2259:68267,CCN1CCC(c2cn(-c3cccc(C#CCC(=O)NC4(CCOC)CCC(F)(F)CC4)c3)nn2)CC1,JWTPIIRHRZZEBP-UHFFFAOYSA-N
23839
+ rxn:3:43780:35117:68267,C=C(C)c1cn(-c2cccc(C#CCC(=O)NC3(CCOC)CCC(F)(F)CC3)c2)nn1,ZCFUHVLMADKZPV-UHFFFAOYSA-N
23840
+ rxn:3:43780:6136:68267,CCn1ncc(-c2cn(-c3cccc(C#CCC(=O)NC4(CCOC)CCC(F)(F)CC4)c3)nn2)c1C1CCC1,ZMKUUHIODVQWSR-UHFFFAOYSA-N
23841
+ rxn:3:43780:6404:66897,CC[C@@H](NC(=O)CC#Cc1cccc(-n2cc(-c3cnc(N4CCCN(C)CC4)nc3)nn2)c1)c1cc(OC)ccc1OC,JXFLPWFUSJNUHJ-GDLZYMKVSA-N
23842
+ rxn:3:43780:6495:69561,CCOC(CNC(=O)CC#Cc1cccc(-n2cc(-c3cnn(C4CCCC4)c3)nn2)c1)C1CCC(F)(F)CC1,YQCDLFYURNQZCD-UHFFFAOYSA-N
23843
+ rxn:3:43780:7399:69561,CCOC(CNC(=O)CC#Cc1cccc(-n2cc(-c3cnn4c3CCC4)nn2)c1)C1CCC(F)(F)CC1,HNJLPNGMNRAJAG-UHFFFAOYSA-N
23844
+ rxn:3:43780:8620:69859,CN(C)C1(c2cn(-c3cccc(C#CCC(=O)N[C@H]4CC[Se]C4)c3)nn2)CCC(F)(F)CC1,ZSDLTNJIAWLZIF-IBGZPJMESA-N
23845
+ rxn:3:44002:8620:66285,CN(C)C1(c2cn(CCC#Cc3ccc(C(=O)NC4CC4C4CCC4)s3)nn2)CCC(F)(F)CC1,IRTFAJZJLDPPJM-UHFFFAOYSA-N
23846
+ rxn:3:44520:17621:69106,CCn1nc(-c2cn(CCC#Cc3ccnc(C(=O)NC4CCC(F)(F)c5cc(OC)ccc54)c3)nn2)cc1C1CCC1,FTCDZZUKJXSJKB-UHFFFAOYSA-N
23847
+ rxn:3:44822:29726:89075,Cc1cc(S(=O)(=O)[O-])ccc1NC(=O)c1cc(C#CCCn2cc(C3=CCCCCCCCCCC3)nn2)ncc1F,NRMFXDVSXRKZCJ-UHFFFAOYSA-M
23848
+ rxn:3:45142:8620:65952,CN(C)C1(c2cn(-c3ccc(OCC(=O)NOC4CCOC4)cc3)nn2)CCC(F)(F)CC1,CCDKMIKSXHCVAT-UHFFFAOYSA-N
23849
+ rxn:3:45142:8620:69859,CN(C)C1(c2cn(-c3ccc(OCC(=O)N[C@H]4CC[Se]C4)cc3)nn2)CCC(F)(F)CC1,LNNYHHFHNIHRPP-INIZCTEOSA-N
23850
+ rxn:3:47746:29726:95839,CS(=O)(=O)c1ccsc1NC(=O)c1cn(C2CC2)c2c(F)c(-n3cc(C4=CCCCCCCCCCC4)nn3)c(F)cc2c1=O,IPRDWTRKIZIRSS-UHFFFAOYSA-N
23851
+ rxn:3:48016:2259:68267,CCN1CCC(c2cn(C(C(=O)NC3(CCOC)CCC(F)(F)CC3)c3csc4ccccc34)nn2)CC1,BAHITJPDXVNFGD-UHFFFAOYSA-N
23852
+ rxn:3:48101:8620:65938,CN(C)C1(c2cn(-c3cccc(OCC(=O)NCC4COCCS(=O)(=O)C4)c3)nn2)CCC(F)(F)CC1,TYPFNMQUMNIMPQ-UHFFFAOYSA-N
23853
+ rxn:3:48101:8620:69859,CN(C)C1(c2cn(-c3cccc(OCC(=O)N[C@H]4CC[Se]C4)c3)nn2)CCC(F)(F)CC1,SYZAGQKVYJJTLL-INIZCTEOSA-N
23854
+ rxn:3:48103:8620:69859,CN(C)C1(c2cn(-c3ccccc3OCC(=O)N[C@H]3CC[Se]C3)nn2)CCC(F)(F)CC1,KBOSHEHGBCMTSX-INIZCTEOSA-N
23855
+ rxn:3:49156:9248:122644,COCC(C(=O)NCC#Cc1ccc2sccc2c1)n1cc(C(CN2CCCCC2)N2CCCCC2)nn1,GMNPDUWDEWQIFO-UHFFFAOYSA-N
23856
+ rxn:3:49499:6404:151783,CN1CCCN(c2ncc(-c3cn(C[C@H]4C[C@H](C(=O)Nc5ccc(OS(=O)(=O)F)c6ccccc56)C4)nn3)cn2)CC1,FRUCUVVFUINWDL-MXVIHJGJSA-N
23857
+ rxn:3:49508:8620:69859,CN(C)C1(c2cn(-c3cccc(C#CC(=O)N[C@H]4CC[Se]C4)c3)nn2)CCC(F)(F)CC1,WPKJTNQFHFYDAF-SFHVURJKSA-N
23858
+ rxn:3:49937:27942:67407,CN(C)c1ccncc1-c1cn(CC2C(c3cn[nH]c3C(=O)NCC3CC4(CCOCC4)C3)C2(F)F)nn1,NQTJQPDLMWSWJU-UHFFFAOYSA-N
23859
+ rxn:3:50032:27942:67407,CN(C)c1ccncc1-c1cn(CC2C(c3scnc3C(=O)NCC3CC4(CCOCC4)C3)C2(F)F)nn1,DCVZQIGSXZBBED-UHFFFAOYSA-N
23860
+ rxn:3:50430:27942:66833,CN(C)c1ccncc1-c1cn(CC2C(c3cncc(C(=O)NC4CCC5(CCOCC5)C4)c3)C2(F)F)nn1,DTWSXMJQPILJLC-UHFFFAOYSA-N
23861
+ rxn:3:50430:35117:67769,C=C(C)c1cn(CC2C(c3cncc(C(=O)NCCOC4(C)CCOCC4)c3)C2(F)F)nn1,KFORJFKBTSHJRM-UHFFFAOYSA-N
23862
+ rxn:3:50439:5474:66833,CN(C)c1ncc(-c2cn(CC3C(c4ccnc(C(=O)NC5CCC6(CCOCC6)C5)c4)C3(F)F)nn2)cn1,UPBKQODBOXKXAB-UHFFFAOYSA-N
23863
+ rxn:3:50439:6136:65920,CCn1ncc(-c2cn(CC3C(c4ccnc(C(=O)NC5(c6ccc(OC)cc6)CC5)c4)C3(F)F)nn2)c1C1CCC1,BJLWSMNKKPCVCT-UHFFFAOYSA-N
23864
+ rxn:3:51059:16887:130515,CCC(C)n1ncc(-c2cn(CC3C(c4cc(OC)cc(C(=O)Nc5ccc6sccc6c5)c4)C3(F)F)nn2)c1C1CCCC1,ULOSIXXVVXUFTC-UHFFFAOYSA-N
23865
+ rxn:3:51059:16887:78430,CCC(C)n1ncc(-c2cn(CC3C(c4cc(OC)cc(C(=O)Nc5ccc6ccsc6c5)c4)C3(F)F)nn2)c1C1CCCC1,BQFZLPCWOHRLIY-UHFFFAOYSA-N
23866
+ rxn:3:51060:16887:82949,CCC(C)n1ncc(-c2cn(CC3C(c4ccc(C(=O)Nc5cccc6sccc56)c(OC)c4)C3(F)F)nn2)c1C1CCCC1,BOKPBFNUMFPTMQ-UHFFFAOYSA-N
23867
+ rxn:3:51063:16887:78430,CCC(C)n1ncc(-c2cn(CC3C(c4ccc(OC)cc4C(=O)Nc4ccc5ccsc5c4)C3(F)F)nn2)c1C1CCCC1,PQWDAAXIYRRHNQ-UHFFFAOYSA-N
23868
+ rxn:3:51281:17639:69859,CCCn1nc(-c2cn(CC3C(c4ccc(C5(C(=O)N[C@H]6CC[Se]C6)CC5)cc4)C3(F)F)nn2)cc1C1CCCC1,YDMXSCCAALWUFQ-YORJTSSCSA-N
23869
+ rxn:3:51283:16977:93749,CCn1ncc(-c2cn(CC3C(c4ccccc4C4(C(=O)Nc5cscc5OC)CC4)C3(F)F)nn2)c1C1CCCCC1,QSBUJYHMKCSWTR-UHFFFAOYSA-N
23870
+ rxn:3:51283:17639:134358,CCCn1nc(-c2cn(CC3C(c4ccccc4C4(C(=O)NC(C)=[Se])CC4)C3(F)F)nn2)cc1C1CCCC1,HIZHNHULHBRHEZ-UHFFFAOYSA-N
23871
+ rxn:3:51307:8620:84875,CN(C)C1(c2cn(CC3C(c4ccc5[nH]nc(C(=O)NC6CCC[Si](C)(C)CC6)c5c4)C3(F)F)nn2)CCC(F)(F)CC1,QENFFQQMIYSDMN-UHFFFAOYSA-N
23872
+ rxn:3:51876:35117:68267,C=C(C)c1cn(CCC2CC2c2cscc2C(=O)NC2(CCOC)CCC(F)(F)CC2)nn1,RMWMCUSQCHZJNQ-UHFFFAOYSA-N
23873
+ rxn:3:5189:59852:109503,CC(Cc1ccc(F)cc1)c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NC4CCO4)C3)C2)nn1,ZOBPEZLQTAWNNG-SXAZGORXSA-N
23874
+ rxn:3:52222:35117:68267,C=C(C)c1cn(CCC2CC2c2cccc(C(=O)NC3(CCOC)CCC(F)(F)CC3)c2)nn1,IAYZVQHCBLIWPH-UHFFFAOYSA-N
23875
+ rxn:3:52485:29726:136680,COS(=O)(=O)c1cccc(NC(=O)c2ncccc2C2CC2CCn2cc(C3=CCCCCCCCCCC3)nn2)c1,SINBCWWESYRIAJ-UHFFFAOYSA-N
23876
+ rxn:3:52486:35117:123778,C=C(C)c1cn(CCC2CC2c2cc(C(=O)NC3(COC)CCC(F)(F)CC3)ccn2)nn1,JMBCENFKGAJBIM-UHFFFAOYSA-N
23877
+ rxn:3:52486:35117:140411,C=C(C)c1cn(CCC2CC2c2cc(C(=O)NCC(OC)C3CCC(F)(F)CC3)ccn2)nn1,DEPSITMBIMBRSY-UHFFFAOYSA-N
23878
+ rxn:3:52492:29726:141028,CCS(=O)(=O)c1ccc(CNC(=O)c2ccncc2C2CC2CCn2cc(C3=CCCCCCCCCCC3)nn2)s1,SSIWEJCDHYHCNM-UHFFFAOYSA-N
23879
+ rxn:3:53780:35117:68267,C=C(C)c1cn(CCOc2cccnc2C(=O)NC2(CCOC)CCC(F)(F)CC2)nn1,SQJFFNWEMKVHBZ-UHFFFAOYSA-N
23880
+ rxn:3:53841:27942:66069,CN(C)c1ccncc1-c1cn(CCC2C(c3scnc3C(=O)NC3CCCC34CC4)C2(F)F)nn1,BXDLDFKUAKYUIS-UHFFFAOYSA-N
23881
+ rxn:3:5463:65592:103658,CC(CNC(=O)Cc1nnc(N2CC(Cn3cc(C4CC5(C4)CC(F)(F)C5)nn3)CC2=O)[nH]1)Sc1ccc2c(c1)OCO2,FLMVPBQTCOAMLV-UHFFFAOYSA-N
23882
+ rxn:3:5463:65592:113259,COC(CNC(=O)Cc1nnc(N2CC(Cn3cc(C4CC5(C4)CC(F)(F)C5)nn3)CC2=O)[nH]1)c1cccs1,SPBSINQIZCCNMO-UHFFFAOYSA-N
23883
+ rxn:3:5463:65592:125975,CC(C)Oc1ccc(SNC(=O)Cc2nnc(N3CC(Cn4cc(C5CC6(C5)CC(F)(F)C6)nn4)CC3=O)[nH]2)cc1,ICKOSAZUZPZOTL-UHFFFAOYSA-N
23884
+ rxn:3:5463:65592:74746,CC(CNC(=O)Cc1nnc(N2CC(Cn3cc(C4CC5(C4)CC(F)(F)C5)nn3)CC2=O)[nH]1)Sc1ccccc1,HOEHXKAKWWKLMQ-UHFFFAOYSA-N
23885
+ rxn:3:5463:65592:86455,CCSC(C)c1ccc(NC(=O)Cc2nnc(N3CC(Cn4cc(C5CC6(C5)CC(F)(F)C6)nn4)CC3=O)[nH]2)cc1,RLQCROIYOMEFAN-UHFFFAOYSA-N
23886
+ rxn:3:55877:17621:69106,CCn1nc(-c2cn(CC3CC3c3cncc(C(=O)NC4CCC(F)(F)c5cc(OC)ccc54)c3)nn2)cc1C1CCC1,CRIZZTYOFNDCSK-UHFFFAOYSA-N
23887
+ rxn:3:55877:17639:129417,CCCn1nc(-c2cn(CC3CC3c3cncc(C(=O)NC4C5CCCC(F)(F)C54)c3)nn2)cc1C1CCCC1,XYNWIPJBOOWHHH-UHFFFAOYSA-N
23888
+ rxn:3:55877:17724:129417,CCCn1nc(-c2cn(CC3CC3c3cncc(C(=O)NC4C5CCCC(F)(F)C54)c3)nn2)cc1C1CCCCC1,LDLUVEFVIARUOU-UHFFFAOYSA-N
23889
+ rxn:3:55877:35117:69561,C=C(C)c1cn(CC2CC2c2cncc(C(=O)NCC(OCC)C3CCC(F)(F)CC3)c2)nn1,MTKQXJPCHPDASJ-UHFFFAOYSA-N
23890
+ rxn:3:55878:35117:123778,C=C(C)c1cn(CC2CC2c2ccc(C(=O)NC3(COC)CCC(F)(F)CC3)nc2)nn1,UJGQFNHVFLOYKP-UHFFFAOYSA-N
23891
+ rxn:3:55881:17724:129417,CCCn1nc(-c2cn(CC3CC3c3cc(C(=O)NC4C5CCCC(F)(F)C54)ccn3)nn2)cc1C1CCCCC1,RGZBYQACELSEGC-UHFFFAOYSA-N
23892
+ rxn:3:55881:35117:68267,C=C(C)c1cn(CC2CC2c2cc(C(=O)NC3(CCOC)CCC(F)(F)CC3)ccn2)nn1,QMQFRLAVRCSFTN-UHFFFAOYSA-N
23893
+ rxn:3:55881:35117:69561,C=C(C)c1cn(CC2CC2c2cc(C(=O)NCC(OCC)C3CCC(F)(F)CC3)ccn2)nn1,FJFUBMVCQWZQSN-UHFFFAOYSA-N
23894
+ rxn:3:55881:8620:80289,CCC(NC(=O)c1ccnc(C2CC2Cn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1)c1cscc1C,QOTLLHIQVKYAPB-UHFFFAOYSA-N
23895
+ rxn:3:55883:17639:129417,CCCn1nc(-c2cn(CC3CC3c3cccc(C(=O)NC4C5CCCC(F)(F)C54)n3)nn2)cc1C1CCCC1,WBXMCVRPBSSLAH-UHFFFAOYSA-N
23896
+ rxn:3:55883:35117:68267,C=C(C)c1cn(CC2CC2c2cccc(C(=O)NC3(CCOC)CCC(F)(F)CC3)n2)nn1,GZGRHEYPKKLSRB-UHFFFAOYSA-N
23897
+ rxn:3:55884:35117:68267,C=C(C)c1cn(CC2CC2c2ccc(C(=O)NC3(CCOC)CCC(F)(F)CC3)cn2)nn1,YVGBCHUVJDRIFI-UHFFFAOYSA-N
23898
+ rxn:3:55884:35117:69561,C=C(C)c1cn(CC2CC2c2ccc(C(=O)NCC(OCC)C3CCC(F)(F)CC3)cn2)nn1,HFYDAKNSMBYGIC-UHFFFAOYSA-N
23899
+ rxn:3:55884:6149:140411,CCc1c(-c2cn(CC3CC3c3ccc(C(=O)NCC(OC)C4CCC(F)(F)CC4)cn3)nn2)cnn1C,GRSQZAIQVMHPIK-UHFFFAOYSA-N
23900
+ rxn:3:55885:17548:140411,CCn1nc(-c2cn(CC3CC3c3ncccc3C(=O)NCC(OC)C3CCC(F)(F)CC3)nn2)cc1C,VPARMWRLFBHZJX-UHFFFAOYSA-N
23901
+ rxn:3:55887:17621:69106,CCn1nc(-c2cn(CC3CC3c3ccnc(C(=O)NC4CCC(F)(F)c5cc(OC)ccc54)c3)nn2)cc1C1CCC1,AUOWAEBHQYIJHD-UHFFFAOYSA-N
23902
+ rxn:3:55887:17639:129417,CCCn1nc(-c2cn(CC3CC3c3ccnc(C(=O)NC4C5CCCC(F)(F)C54)c3)nn2)cc1C1CCCC1,GMJUQKPJOHMEPH-UHFFFAOYSA-N
23903
+ rxn:3:55887:17653:129417,CCCc1cc(-c2cn(CC3CC3c3ccnc(C(=O)NC4C5CCCC(F)(F)C54)c3)nn2)nn1C1CCCC1,GAZJKWBHKNVELI-UHFFFAOYSA-N
23904
+ rxn:3:55887:17653:69106,CCCc1cc(-c2cn(CC3CC3c3ccnc(C(=O)NC4CCC(F)(F)c5cc(OC)ccc54)c3)nn2)nn1C1CCCC1,VTFCPSDQWCLHNA-UHFFFAOYSA-N
23905
+ rxn:3:55887:17724:129417,CCCn1nc(-c2cn(CC3CC3c3ccnc(C(=O)NC4C5CCCC(F)(F)C54)c3)nn2)cc1C1CCCCC1,YXDDFIQZZJKFAX-UHFFFAOYSA-N
23906
+ rxn:3:55888:17548:140411,CCn1nc(-c2cn(CC3CC3c3cnccc3C(=O)NCC(OC)C3CCC(F)(F)CC3)nn2)cc1C,QCXHZCNEGZEEGA-UHFFFAOYSA-N
23907
+ rxn:3:55888:35117:123778,C=C(C)c1cn(CC2CC2c2cnccc2C(=O)NC2(COC)CCC(F)(F)CC2)nn1,BZCMJZWITYUBHP-UHFFFAOYSA-N
23908
+ rxn:3:56245:2259:69106,CCN1CCC(c2cn(CC3CC3c3cnn([C@@H](C)C(=O)NC4CCC(F)(F)c5cc(OC)ccc54)c3)nn2)CC1,ABVXPGQFVBUWGN-QURSKBKTSA-N
23909
+ rxn:3:56245:8680:83860,C[C@@H](C(=O)Nc1cccc(OS(=O)(=O)F)c1)n1cc(C2CC2Cn2cc(C3CC4(CCC(F)(F)CC4)C3)nn2)cn1,QYIICWFKWJZBSW-VVESCEMWSA-N
23910
+ rxn:3:56330:8620:69859,CN(C)C1(c2cn(CC3CC3c3ccc(CC(=O)N[C@H]4CC[Se]C4)nc3)nn2)CCC(F)(F)CC1,AGNKVTCSNJJMER-CKHPTIKVSA-N
23911
+ rxn:3:57294:35117:68267,C=C(C)c1cn(CCCc2ccc(C(=O)NC3(CCOC)CCC(F)(F)CC3)s2)nn1,OWYRFRPVELQYEX-UHFFFAOYSA-N
23912
+ rxn:3:57881:8620:65938,CN(C)C1(c2cn(CCCc3cncc(C(=O)NCC4COCCS(=O)(=O)C4)c3)nn2)CCC(F)(F)CC1,WQNQBKOUGNFDJO-UHFFFAOYSA-N
23913
+ rxn:3:57883:35117:68267,C=C(C)c1cn(CCCc2ccc(C(=O)NC3(CCOC)CCC(F)(F)CC3)nc2)nn1,WXGLSPCBUBJYFN-UHFFFAOYSA-N
23914
+ rxn:3:57885:8620:65938,CN(C)C1(c2cn(CCCc3cc(C(=O)NCC4COCCS(=O)(=O)C4)ccn3)nn2)CCC(F)(F)CC1,YZRPFPKUQBPNJT-UHFFFAOYSA-N
23915
+ rxn:3:57888:35117:68267,C=C(C)c1cn(CCCc2ncccc2C(=O)NC2(CCOC)CCC(F)(F)CC2)nn1,ZKEOPSAUVCDOOS-UHFFFAOYSA-N
23916
+ rxn:3:57889:35117:68267,C=C(C)c1cn(CCCc2ccnc(C(=O)NC3(CCOC)CCC(F)(F)CC3)c2)nn1,CDJVSZUTKFHMTA-UHFFFAOYSA-N
23917
+ rxn:3:59852:27942:100703,CN(C)c1ccncc1-c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NC4(C)CC(F)(F)C4)C3)C2)nn1,JKJNFVRYSFZMSY-XWATYHNTSA-N
23918
+ rxn:3:59937:27942:67712,CN(C)c1ccncc1-c1cn(C2CCC3(C(=O)NC(C)(C)CC4CC4(F)F)CC23)nn1,HLUDLQIRMMYTDJ-UHFFFAOYSA-N
23919
+ rxn:3:60038:8620:125031,CN(C)C1(c2cn(C3CCCC(C(=O)NCCC#Cc4ccc5sccc5c4)C3)nn2)CCC(F)(F)CC1,HXVYWLYVSHUEOY-UHFFFAOYSA-N
23920
+ rxn:3:60038:8620:140180,CN(C)C1(c2cn(C3CCCC(C(=O)NC4C5C6CCC(C6)C45)C3)nn2)CCC(F)(F)CC1,VNMLLSUDSMGQNN-UHFFFAOYSA-N
23921
+ rxn:3:60038:8620:69486,CN(C)C1(c2cn(C3CCCC(C(=O)NCc4cc5sccc5s4)C3)nn2)CCC(F)(F)CC1,DGHOOHHYXMLPPC-UHFFFAOYSA-N
23922
+ rxn:3:60038:8620:87086,CN(C)C1(c2cn(C3CCCC(C(=O)NCC#Cc4ccc5ccsc5c4)C3)nn2)CCC(F)(F)CC1,JDOLNYJSOUJRMZ-UHFFFAOYSA-N
23923
+ rxn:3:60038:8620:92937,CN(C)C1(c2cn(C3CCCC(C(=O)NCCC#Cc4ccc5ccsc5c4)C3)nn2)CCC(F)(F)CC1,IGXBUNDIVMLNDA-UHFFFAOYSA-N
23924
+ rxn:3:60580:23173:71310,C=CC[C@@H](C(=O)NC(c1ccsc1)C1CCCCCC1)n1cc(C2CCN(CCF)CC2)nn1,ZWEHVMHRCLIEDP-SKCDSABHSA-N
23925
+ rxn:3:60580:24206:69182,C=CC[C@@H](C(=O)NCc1cscc1OC)n1cc(C(C)N2CCC(F)(F)CC2)nn1,IHAQDPZAMUFCQO-JRZJBTRGSA-N
23926
+ rxn:3:60580:8620:80289,C=CC[C@@H](C(=O)NC(CC)c1cscc1C)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,SWZUOHLOWLFPHU-GGYWPGCISA-N
23927
+ rxn:3:60582:24206:69182,C=CC[C@H](C(=O)NCc1cscc1OC)n1cc(C(C)N2CCC(F)(F)CC2)nn1,IHAQDPZAMUFCQO-FBMWCMRBSA-N
23928
+ rxn:3:60582:6662:85714,C=CC[C@H](C(=O)NCC1CCC(F)(F)CO1)n1cc(Cn2nc(-c3cccnc3)c3c2CCC3)nn1,VXXNHZCEOPTRMN-AVKWCDSFSA-N
23929
+ rxn:3:60582:8620:80289,C=CC[C@H](C(=O)NC(CC)c1cscc1C)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,SWZUOHLOWLFPHU-MUMRKEEXSA-N
23930
+ rxn:3:61524:27942:67712,CN(C)c1ccncc1-c1cn(C2(C(=O)NC(C)(C)CC3CC3(F)F)CCCC2)nn1,DNQFBNLWHYFZOW-UHFFFAOYSA-N
23931
+ rxn:3:61524:27942:68588,CN(C)c1ccncc1-c1cn(C2(C(=O)NCC3CC(F)(F)C3(C)C)CCCC2)nn1,FGJXRWJUPLJBRG-UHFFFAOYSA-N
23932
+ rxn:3:62284:4461:86559,CC(C)C[C@@H](C(=O)NC1C(F)(F)C12CC2)n1cc(CN(C)C(C)c2cccs2)nn1,IXBNPHCHQGBYJK-RCDNUKIMSA-N
23933
+ rxn:3:62466:11681:69509,CCOC1(CNC(=O)C2CCC(n3cc(CN4CCCCC4c4cccnc4)nn3)C3CCC23)CCC(F)(F)CC1,RCSCZZCWVAMKQD-UHFFFAOYSA-N
23934
+ rxn:3:62466:12049:92547,CN(C)C1(c2cn(C3CCC(C(=O)Nc4ccc(OS(=O)(=O)F)cc4)C4CCC43)nn2)CCCCC1,HQRYZHQJURBJHJ-UHFFFAOYSA-N
23935
+ rxn:3:62466:1251:67712,CN(C)c1ccc(-c2cn(C3CCC(C(=O)NC(C)(C)CC4CC4(F)F)C4CCC43)nn2)cn1,RWRCPBRFFSVZOK-UHFFFAOYSA-N
23936
+ rxn:3:62466:15668:129999,CC(C)n1cc(-c2cn(C3CCC(C(=O)Nc4ccccc4OS(=O)(=O)F)C4CCC43)nn2)c(C2CCCCC2)n1,DWGLNGJPPGFOAZ-UHFFFAOYSA-N
23937
+ rxn:3:62466:15669:138685,COS(=O)(=O)c1ccccc1NC(=O)C1CCC(n2cc(-c3cn(C4CC4)nc3C3CCCCC3)nn2)C2CCC12,KACAMQKVIDRQJQ-UHFFFAOYSA-N
23938
+ rxn:3:62466:15670:129999,CCCn1cc(-c2cn(C3CCC(C(=O)Nc4ccccc4OS(=O)(=O)F)C4CCC43)nn2)c(C2CCCCC2)n1,CXYZPFNFDUHHIL-UHFFFAOYSA-N
23939
+ rxn:3:62466:17724:118678,CCCn1nc(-c2cn(C3CCC(C(=O)NC4C(c5ccccc5)C4(F)F)C4CCC43)nn2)cc1C1CCCCC1,KNWOVCWHRHTACA-UHFFFAOYSA-N
23940
+ rxn:3:62466:17724:132256,CCCn1nc(-c2cn(C3CCC(C(=O)Nc4cccc(OC5CC5(F)F)c4)C4CCC43)nn2)cc1C1CCCCC1,WTIXQDOMZREXFF-UHFFFAOYSA-N
23941
+ rxn:3:62466:17724:153791,CCCn1nc(-c2cn(C3CCC(C(=O)NCC4C(c5ccc6sccc6c5)C4(F)F)C4CCC43)nn2)cc1C1CCCCC1,AYBVFZKDRVLRET-UHFFFAOYSA-N
23942
+ rxn:3:62466:18591:136680,COS(=O)(=O)c1cccc(NC(=O)C2CCC(n3cc(-c4nn(C5CCCCC5)cc4C4CCC4)nn3)C3CCC23)c1,KNPUAKOCQVTQMG-UHFFFAOYSA-N
23943
+ rxn:3:62466:18591:138685,COS(=O)(=O)c1ccccc1NC(=O)C1CCC(n2cc(-c3nn(C4CCCCC4)cc3C3CCC3)nn2)C2CCC12,CNXMTHWWSFZDSN-UHFFFAOYSA-N
23944
+ rxn:3:62466:24161:151783,CN(C)C1CCC(c2cn(C3CCC(C(=O)Nc4ccc(OS(=O)(=O)F)c5ccccc45)C4CCC43)nn2)CC1,DQOCFRIURFPKPH-UHFFFAOYSA-N
23945
+ rxn:3:62466:27942:65860,CN(C)c1ccncc1-c1cn(C2CCC(C(=O)NC3(C)CCCC3(F)F)C3CCC32)nn1,BMDYACFRDCQILS-UHFFFAOYSA-N
23946
+ rxn:3:62466:39600:83860,CN(C)C1CCCN(Cc2cn(C3CCC(C(=O)Nc4cccc(OS(=O)(=O)F)c4)C4CCC43)nn2)C1,JPGKGNFHTQLJSC-UHFFFAOYSA-N
23947
+ rxn:3:62466:6120:92547,CC(C)n1ncc(-c2cn(C3CCC(C(=O)Nc4ccc(OS(=O)(=O)F)cc4)C4CCC43)nn2)c1C1CCCCC1,CRRLEELDHWQWDV-UHFFFAOYSA-N
23948
+ rxn:3:62466:6219:65860,CN(CCC#N)c1cc(-c2cn(C3CCC(C(=O)NC4(C)CCCC4(F)F)C4CCC43)nn2)ncn1,URUZVMDPIRHHIJ-UHFFFAOYSA-N
23949
+ rxn:3:62466:6257:146278,CN1CCC(N(C)c2cc(-c3cn(C4CCC(C(=O)Nc5ccc6cc(S(=O)(=O)[O-])ccc6c5)C5CCC54)nn3)ncn2)CC1,QHHGFDOPLMSPLX-UHFFFAOYSA-M
23950
+ rxn:3:62466:6257:168103,CN1CCC(N(C)c2cc(-c3cn(C4CCC(C(=O)Nc5ccc6ccc(S(=O)(=O)[O-])cc6c5)C5CCC54)nn3)ncn2)CC1,SQBNBUQALLVNLE-UHFFFAOYSA-M
23951
+ rxn:3:62466:6420:68267,COCCC1(NC(=O)C2CCC(n3cc(-c4ccc(-c5cncnc5)s4)nn3)C3CCC23)CCC(F)(F)CC1,VHMQBZUCWDAIQW-UHFFFAOYSA-N
23952
+ rxn:3:62466:6661:68267,COCCC1(NC(=O)C2CCC(n3cc(Cn4nc(-c5ccncc5)c5c4CCC5)nn3)C3CCC23)CCC(F)(F)CC1,MQWUHLRUDWUMRJ-UHFFFAOYSA-N
23953
+ rxn:3:62466:6865:69871,CCc1cc(-c2cccs2)nn1Cc1cn(C2CCC(C(=O)NC(C)CC3CCC(F)(F)CC3)C3CCC32)nn1,AFHOZARZZPVOEI-UHFFFAOYSA-N
23954
+ rxn:3:62466:7761:98417,CC1(c2cn(C3CCC(C(=O)NCCOS(=O)(=O)c4ccccc4)C4CCC43)nn2)CCCN1C1CC1,XSNYRKLDVFQLET-UHFFFAOYSA-N
23955
+ rxn:3:62466:8620:69232,CN(C)C1(c2cn(C3CCC(C(=O)NCCCc4ccoc4)C4CCC43)nn2)CCC(F)(F)CC1,XREJKXGTUKQSKN-UHFFFAOYSA-N
23956
+ rxn:3:62466:8620:69486,CN(C)C1(c2cn(C3CCC(C(=O)NCc4cc5sccc5s4)C4CCC43)nn2)CCC(F)(F)CC1,CSJXMELTKDOYIO-UHFFFAOYSA-N
23957
+ rxn:3:62466:8620:87086,CN(C)C1(c2cn(C3CCC(C(=O)NCC#Cc4ccc5ccsc5c4)C4CCC43)nn2)CCC(F)(F)CC1,RWUAKZNNACQCGH-UHFFFAOYSA-N
23958
+ rxn:3:62466:9959:69509,CCOC1(CNC(=O)C2CCC(n3cc(CSc4nc(-c5cccnc5)cs4)nn3)C3CCC23)CCC(F)(F)CC1,XIUNYCYCIKQSBN-UHFFFAOYSA-N
23959
+ rxn:3:62466:9959:69696,CC(C)(NC(=O)C1CCC(n2cc(CSc3nc(-c4cccnc4)cs3)nn2)C2CCC12)C(F)(F)C1CCCC1,UOQTUFSPSWYDRV-UHFFFAOYSA-N
23960
+ rxn:3:62479:27942:67474,CCC1C(F)(F)C12CCC(NC(=O)C(C(C)C)n1cc(-c3cnccc3N(C)C)nn1)CC2,KMTAOSPTEQIDOD-UHFFFAOYSA-N
23961
+ rxn:3:62633:7075:83860,CN1CCN(c2ncccc2-c2cn(CC3CC(=O)N(C4CCCC(C(=O)Nc5cccc(OS(=O)(=O)F)c5)C4)C3)nn2)CC1,CLIFJOYJJZPNEF-UHFFFAOYSA-N
23962
+ rxn:3:62760:16977:129417,CCn1ncc(-c2cn(CC3CC(=O)N(C(C(=O)NC4C5CCCC(F)(F)C54)c4ccccc4C)C3)nn2)c1C1CCCCC1,MADPBWUOKALLNU-UHFFFAOYSA-N
23963
+ rxn:3:62760:24201:134661,Cc1ccccc1C(C(=O)NCC1CCOCO1)N1CC(Cn2cc(C(C)N3CC(F)(F)C3)nn2)CC1=O,IBLIGKPOJNRJQM-UHFFFAOYSA-N
23964
+ rxn:3:62782:18019:136174,CCn1nc2c(c1-c1cn(CC3CC(=O)N(C(C(=O)Nc4cccc(C5OCC5(F)F)c4)C4CCCC4)C3)nn1)CCC2,HRVOQUPQNJKMFG-UHFFFAOYSA-N
23965
+ rxn:3:62782:32592:85714,CN(C)c1cc(-c2cn(CC3CC(=O)N(C(C(=O)NCC4CCC(F)(F)CO4)C4CCCC4)C3)nn2)ccn1,AOJJOXHUDHHYHX-UHFFFAOYSA-N
23966
+ rxn:3:62782:8781:68653,C=CCc1cn(CC2CC(=O)N(C(C(=O)NCC3C(c4ccc5c(c4)CC5)C3(F)F)C3CCCC3)C2)nn1,SATSCLZJYAPFML-UHFFFAOYSA-N
23967
+ rxn:3:62784:34513:81597,Cc1nc(SCc2cn(CC3CC(=O)N(C(C(=O)NC(F)(F)c4ccccc4)C4CCCCC4)C3)nn2)nc2c1CCCC2,WSAJBMOHJCFOEW-UHFFFAOYSA-N
23968
+ rxn:3:62784:5906:69578,Cc1nc2ccccn2c1SCc1cn(CC2CC(=O)N(C(C(=O)NCC3C4CCC(F)(F)C43)C3CCCCC3)C2)nn1,AJQLZLBSFKPXTF-UHFFFAOYSA-N
23969
+ rxn:3:62784:5906:84513,Cc1nc2ccccn2c1SCc1cn(CC2CC(=O)N(C(C(=O)NC3C4CC(F)(F)CC43)C3CCCCC3)C2)nn1,WKTBETYLDUFOMD-UHFFFAOYSA-N
23970
+ rxn:3:62784:6450:123828,C=C(C)Cn1cc(-c2cn(CC3CC(=O)N(C(C(=O)Nc4ccc(C5CCC(F)(F)CC5)cc4)C4CCCCC4)C3)nn2)cn1,GWVWBPUVHGHNNM-UHFFFAOYSA-N
23971
+ rxn:3:62784:7075:116323,CN1CCN(c2ncccc2-c2cn(CC3CC(=O)N(C(C(=O)Nc4ccc(S(=O)(=O)[O-])cc4)C4CCCCC4)C3)nn2)CC1,GHDIZVTZZAVCRE-UHFFFAOYSA-M
23972
+ rxn:3:62784:8658:131266,CSc1ncc(-c2cn(CC3CC(=O)N(C(C(=O)NCC(F)(F)c4ccc5c(c4)OCO5)C4CCCCC4)C3)nn2)n1C,VEWHUVXOFBSYLT-UHFFFAOYSA-N
23973
+ rxn:3:62824:14351:83860,N#CC12CC(c3cn(CC4CC(=O)N([C@@H](C(=O)Nc5cccc(OS(=O)(=O)F)c5)C5=CCC=CC5)C4)nn3)(C1)C2,XZZPOJANYLWFRA-WCMIJGJZSA-N
23974
+ rxn:3:62824:24201:100628,CC(c1cn(CC2CC(=O)N([C@@H](C(=O)NOCc3cccs3)C3=CCC=CC3)C2)nn1)N1CC(F)(F)C1,UMENYKBYUMOQDC-QPFKGPCDSA-N
23975
+ rxn:3:62824:24206:120272,CC(c1cn(CC2CC(=O)N([C@@H](C(=O)NCc3ccc[se]3)C3=CCC=CC3)C2)nn1)N1CCC(F)(F)CC1,UOFFZGKXZJPOCP-OZTQUORISA-N
23976
+ rxn:3:62824:8781:81196,C=CCc1cn(CC2CC(=O)N([C@@H](C(=O)NCC3CC(F)(F)CO3)C3=CCC=CC3)C2)nn1,CKHIDBVDGKAKCG-VFIGECHUSA-N
23977
+ rxn:3:62829:24201:98432,CC(c1cn(CC2CC(=O)N([C@H](C(=O)NOCc3ccsc3)C3CCCCC3)C2)nn1)N1CC(F)(F)C1,ZAZFTGZPBKEHDS-WFHLNLCJSA-N
23978
+ rxn:3:63963:18162:83860,O=C1CC(Cn2cc(-c3c4c(nn3CCF)CCSC4)nn2)CN1C1(C(=O)Nc2cccc(OS(=O)(=O)F)c2)CCCC1,UEHRMHXJFSOLAS-UHFFFAOYSA-N
23979
+ rxn:3:63963:6655:129417,O=C1CC(Cn2cc(Cn3nc(-c4ccsc4)c4c3CCCC4)nn2)CN1C1(C(=O)NC2C3CCCC(F)(F)C32)CCCC1,CHWURPLXPUWURR-UHFFFAOYSA-N
23980
+ rxn:3:63966:18717:116323,O=C1CC(Cn2cc(-c3cc(C4CCCC4)ccn3)nn2)CN1C1(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)CCCCC1,HQKHYEYQFZTQOT-UHFFFAOYSA-M
23981
+ rxn:3:63966:6402:146278,O=C1CC(Cn2cc(-c3cnc(N4CCCCCC4)nc3)nn2)CN1C1(C(=O)Nc2ccc3cc(S(=O)(=O)[O-])ccc3c2)CCCCC1,RHJYLWYSWWDZSZ-UHFFFAOYSA-M
23982
+ rxn:3:63966:6402:168103,O=C1CC(Cn2cc(-c3cnc(N4CCCCCC4)nc3)nn2)CN1C1(C(=O)Nc2ccc3ccc(S(=O)(=O)[O-])cc3c2)CCCCC1,UEVDCYHTDPDLEI-UHFFFAOYSA-M
23983
+ rxn:3:63966:6658:129417,O=C1CC(Cn2cc(Cn3nc(-c4ccsc4)c4c3CCC4)nn2)CN1C1(C(=O)NC2C3CCCC(F)(F)C32)CCCCC1,DXFDOHAYDLNFJI-UHFFFAOYSA-N
23984
+ rxn:3:63966:6661:119857,O=C1CC(Cn2cc(Cn3nc(-c4ccncc4)c4c3CCC4)nn2)CN1C1(C(=O)NC2CCC3C(C2)C3(F)F)CCCCC1,SGSNQRFCKDSXID-UHFFFAOYSA-N
23985
+ rxn:3:63966:6662:119857,O=C1CC(Cn2cc(Cn3nc(-c4cccnc4)c4c3CCC4)nn2)CN1C1(C(=O)NC2CCC3C(C2)C3(F)F)CCCCC1,QQSXEEVSGJXXHQ-UHFFFAOYSA-N
23986
+ rxn:3:63966:6663:129417,O=C1CC(Cn2cc(Cn3nc(-c4ccccn4)c4c3CCC4)nn2)CN1C1(C(=O)NC2C3CCCC(F)(F)C32)CCCCC1,OAEIOLZAXBIDHD-UHFFFAOYSA-N
23987
+ rxn:3:63966:6663:85432,O=C1CC(Cn2cc(Cn3nc(-c4ccccn4)c4c3CCC4)nn2)CN1C1(C(=O)NC2CCCC3C2C3(F)F)CCCCC1,SILIFLOJVWVTDN-UHFFFAOYSA-N
23988
+ rxn:3:64276:17879:84946,O=C1CC(Cn2cc(-c3nccn3C3CCSC3)nn2)CN1[C@H]1CC[C@@H](C(=O)NCc2ccc(OS(=O)(=O)F)cc2)CC1,CRYZALJUDDLDDU-XXXUMOOBSA-N
23989
+ rxn:3:64276:17879:92547,O=C1CC(Cn2cc(-c3nccn3C3CCSC3)nn2)CN1[C@H]1CC[C@@H](C(=O)Nc2ccc(OS(=O)(=O)F)cc2)CC1,VGPRBAKFKMQFJN-JELAIBGNSA-N
23990
+ rxn:3:64902:35117:69561,C=C(C)c1cn(CC2CC(=O)N(c3ccncc3C(=O)NCC(OCC)C3CCC(F)(F)CC3)C2)nn1,LVLYVNXIRLQDSQ-UHFFFAOYSA-N
23991
+ rxn:3:65149:35117:69561,C=C(C)c1cn(CC2CC(=O)N(c3cncc(C(=O)NCC(OCC)C4CCC(F)(F)CC4)c3)C2)nn1,VCWCIBHBNGWUOA-UHFFFAOYSA-N
23992
+ rxn:3:65592:8680:136961,CCSc1ccc(NC(=O)Cc2nnc(N3CC(Cn4cc(C5CC6(CCC(F)(F)CC6)C5)nn4)CC3=O)[nH]2)cc1,KBQUGTSGEXLJMQ-UHFFFAOYSA-N
23993
+ rxn:3:7305:59852:110719,CC(C)c1ccc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NOCC(C)(F)F)C4)C3)nn2)nc1,CLDDHBCLMWJOMM-ZSQVXAAVSA-N
23994
+ rxn:3:8620:59937:105930,CN(C)C1(c2cn(C3CCC4(C(=O)NOCCc5ccsc5)CC34)nn2)CCC(F)(F)CC1,DORGCRGQQWXDIP-UHFFFAOYSA-N
23995
+ rxn:3:8620:59937:121443,CN(C)C1(c2cn(C3CCC4(C(=O)NOS(C)(=O)=O)CC34)nn2)CCC(F)(F)CC1,FEQHRXOBYCQJMK-UHFFFAOYSA-N
23996
+ rxn:3:8620:59937:122644,CN(C)C1(c2cn(C3CCC4(C(=O)NCC#Cc5ccc6sccc6c5)CC34)nn2)CCC(F)(F)CC1,GSUIUNDTOKFTAS-UHFFFAOYSA-N
23997
+ rxn:3:8620:59937:129999,CN(C)C1(c2cn(C3CCC4(C(=O)Nc5ccccc5OS(=O)(=O)F)CC34)nn2)CCC(F)(F)CC1,AZSKLDBOECYVIR-UHFFFAOYSA-N
23998
+ rxn:3:8620:59937:84946,CN(C)C1(c2cn(C3CCC4(C(=O)NCc5ccc(OS(=O)(=O)F)cc5)CC34)nn2)CCC(F)(F)CC1,JSLATASZBUYPJL-UHFFFAOYSA-N
23999
+ rxn:3:8620:59937:87086,CN(C)C1(c2cn(C3CCC4(C(=O)NCC#Cc5ccc6ccsc6c5)CC34)nn2)CCC(F)(F)CC1,BABDZZGLRSPISC-UHFFFAOYSA-N
24000
+ rxn:3:8620:59937:92547,CN(C)C1(c2cn(C3CCC4(C(=O)Nc5ccc(OS(=O)(=O)F)cc5)CC34)nn2)CCC(F)(F)CC1,CTOANMWRZDZDHG-UHFFFAOYSA-N
24001
+ rxn:3:8781:59852:118076,C=CCc1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NCC(F)(F)c4ccco4)C3)C2)nn1,JOEIVPYQCPTBKB-SYUDBMKNSA-N
24002
+ rxn:3:9:63966:168103,O=C1CC(Cn2cc(-c3ccc(N4CCCCC4)nn3)nn2)CN1C1(C(=O)Nc2ccc3ccc(S(=O)(=O)[O-])cc3c2)CCCCC1,MEBMSJSJGUKBEL-UHFFFAOYSA-M