urdof7 commited on
Commit
297beae
·
verified ·
1 Parent(s): f97ff61

Added 331 molecules from epoch 17429 for O15379

Browse files
Files changed (1) hide show
  1. O15379_molecules.csv +331 -0
O15379_molecules.csv CHANGED
@@ -27829,3 +27829,334 @@ rxn:2:99287:143818,CC(CC(c1ccc2[nH]c(=O)[nH]c2c1)N(C)C)NCC1(N2CCOCC2)CCCC1,QJMFS
27829
  rxn:2:99456:139138,CC1(c2ccc(CNC3CC4CCC3(CS(=O)(=O)[O-])C4(C)C)cc2)CC1,XUTNWDCFWBIHSM-UHFFFAOYSA-M
27830
  rxn:2:99521:105824,CN(C)C(CNCC12CC(S(C)(=O)=O)(CO1)C2)c1ccc2c(c1)CCCS2,PGZKCPYWQXUSEP-UHFFFAOYSA-N
27831
  rxn:2:99561:104452,CCOC1(CNC(c2ccc(CN3CCC3)cc2)C2CC2)CS(=O)(=O)C1,GNXRRHIBKTXTMU-UHFFFAOYSA-N
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
27829
  rxn:2:99456:139138,CC1(c2ccc(CNC3CC4CCC3(CS(=O)(=O)[O-])C4(C)C)cc2)CC1,XUTNWDCFWBIHSM-UHFFFAOYSA-M
27830
  rxn:2:99521:105824,CN(C)C(CNCC12CC(S(C)(=O)=O)(CO1)C2)c1ccc2c(c1)CCCS2,PGZKCPYWQXUSEP-UHFFFAOYSA-N
27831
  rxn:2:99561:104452,CCOC1(CNC(c2ccc(CN3CCC3)cc2)C2CC2)CS(=O)(=O)C1,GNXRRHIBKTXTMU-UHFFFAOYSA-N
27832
+ rxn:3:1022:59852:100874,CCN(C)CCc1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NCC4(OC)CS(=O)(=O)C4)C3)C2)nn1,RMBPQLKUGVBYSM-SAMMEDMISA-N
27833
+ rxn:3:1086:63281:123705,CCC(NC(=O)c1ccc(OC)c(N2CC(Cn3cc(CN4CCC(F)(F)CC4)nn3)CC2=O)c1)c1ccsc1,OWIQLRSCLFXFPL-UHFFFAOYSA-N
27834
+ rxn:3:1086:65592:103820,CCCCC#Cc1cccc(NC(=O)Cc2nnc(N3CC(Cn4cc(CN5CCC(F)(F)CC5)nn4)CC3=O)[nH]2)c1,ZJNMYWINSURVQB-UHFFFAOYSA-N
27835
+ rxn:3:1086:65592:95837,CC1(C)CCC(NC(=O)Cc2nnc(N3CC(Cn4cc(CN5CCC(F)(F)CC5)nn4)CC3=O)[nH]2)C(c2ccccc2)C1,SQDSAACBVCGHLJ-UHFFFAOYSA-N
27836
+ rxn:3:12139:59852:73487,C[Si](C)(C)C1CC(NC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(C(F)(F)c5cncnc5)nn4)C3)CCO2)C1,KROXLRLDKTUUAK-GEMFDVFFSA-N
27837
+ rxn:3:1298:59852:71118,CS(=O)(=O)C1(CNC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(-c5cnc(C(F)(F)F)s5)nn4)C3)CCO2)CCOCC1,WJPPFOBXJZQLPA-QNZPCDNOSA-N
27838
+ rxn:3:1298:59852:93884,CS(=O)(=O)CC1(CNC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(-c5cnc(C(F)(F)F)s5)nn4)C3)CCO2)CC1,AOZQENNZGWFGQO-JNIOUFIGSA-N
27839
+ rxn:3:13895:49937:69859,CCCCC[C@H]1CC[C@@H](c2cn(CC3C(c4cn[nH]c4C(=O)N[C@H]4CC[Se]C4)C3(F)F)nn2)CC1,MBKUIFFODYUECG-QXLSWRRBSA-N
27840
+ rxn:3:14351:59852:107562,N#CC12CC(c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NCC6(CS(=O)(=O)F)CCC6)C5)C4)nn3)(C1)C2,PTSXSTIXGIPSSD-OUUFXFLOSA-N
27841
+ rxn:3:1533:62662:81914,CCSc1ccc(OC)c(NC(=O)[C@H](C(C)C)N2CC(Cn3cc(C4CCC(F)(F)CC4)nn3)CC2=O)c1,LBHDEERPLZNUON-LYIYLXCWSA-N
27842
+ rxn:3:1533:62746:92472,CCC(C)Sc1ccc(OC)c(NC(=O)[C@H](C)N2CC(Cn3cc(C4CCC(F)(F)CC4)nn3)CC2=O)c1,FLINQWQFKAIUSK-XBMUEBEBSA-N
27843
+ rxn:3:1753:62782:98523,C[C@H](NC(=O)C(C1CCCC1)N1CC(Cn2cc(CSc3ccc(F)cc3F)nn2)CC1=O)C1CC(F)C1,KUMYPYBPRJGXSE-CQRMAQEYSA-N
27844
+ rxn:3:18162:59852:121443,CS(=O)(=O)ONC(=O)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4c5c(nn4CCF)CCSC5)nn3)C2)CCO1,AUUSFKAETNCDEQ-KFKFVUQKSA-N
27845
+ rxn:3:20566:65445:75298,COc1ccc(ONC(=O)c2csc(N3CC(Cn4cc(CN5CCC(C(F)(F)F)CC5)nn4)CC3=O)n2)cc1,XQALPSNIPCYZJA-UHFFFAOYSA-N
27846
+ rxn:3:20566:65445:79412,COc1cccc(ONC(=O)c2csc(N3CC(Cn4cc(CN5CCC(C(F)(F)F)CC5)nn4)CC3=O)n2)c1,IHTBKSOFPWUHGP-UHFFFAOYSA-N
27847
+ rxn:3:20566:65514:79412,COc1cccc(ONC(=O)c2cnc(N3CC(Cn4cc(CN5CCC(C(F)(F)F)CC5)nn4)CC3=O)s2)c1,YLJZNVRCLZOXPJ-UHFFFAOYSA-N
27848
+ rxn:3:2196:62828:84946,CN1CCCCC1c1cn(CC2CC(=O)N([C@H](C(=O)NCc3ccc(OS(=O)(=O)F)cc3)C3CC3)C2)nn1,MDFRRTZUZFABPM-RWRPHHHKSA-N
27849
+ rxn:3:23105:64276:84946,O=C1CC(Cn2cc(C3CN4CCN3CC4)nn2)CN1[C@H]1CC[C@@H](C(=O)NCc2ccc(OS(=O)(=O)F)cc2)CC1,MWIRIGZVOADOKW-LGEYHQEVSA-N
27850
+ rxn:3:23105:64276:92547,O=C1CC(Cn2cc(C3CN4CCN3CC4)nn2)CN1[C@H]1CC[C@@H](C(=O)Nc2ccc(OS(=O)(=O)F)cc2)CC1,VGLUNMPWHHLBOG-RCHZNLSASA-N
27851
+ rxn:3:23173:65592:135259,CSc1ccc(NC(=O)Cc2nnc(N3CC(Cn4cc(C5CCN(CCF)CC5)nn4)CC3=O)[nH]2)cc1,VATKDOHUNPOLHX-UHFFFAOYSA-N
27852
+ rxn:3:23175:65364:81914,CCSc1ccc(OC)c(NC(=O)c2ncccc2N2CC(Cn3cc(C4CCN(CC(F)(F)F)CC4)nn3)CC2=O)c1,IYMXCEKYHRYAED-UHFFFAOYSA-N
27853
+ rxn:3:23186:59852:107562,N#C[C@@H]1C[C@@H]1c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NCC4(CS(=O)(=O)F)CCC4)C3)C2)nn1,UGPGRUMNFZKHJK-RCFAPAATSA-N
27854
+ rxn:3:23188:59852:65938,N#CC1(Cc2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCC5COCCS(=O)(=O)C5)C4)C3)nn2)CC(F)(F)C1,CVOUEBCIDGCYNY-JWKYQKFGSA-N
27855
+ rxn:3:23188:65592:118219,CC(NC(=O)Cc1nnc(N2CC(Cn3cc(CC4(C#N)CC(F)(F)C4)nn3)CC2=O)[nH]1)c1ccc(C2COC2)cc1,VRNUSLDSIIDUDY-UHFFFAOYSA-N
27856
+ rxn:3:23188:65592:131091,CC(NC(=O)Cc1nnc(N2CC(Cn3cc(CC4(C#N)CC(F)(F)C4)nn3)CC2=O)[nH]1)C1(c2ccccc2)CCC1,ZWYTWJYPPUYYPF-UHFFFAOYSA-N
27857
+ rxn:3:23188:65592:95878,N#CC1(Cc2cn(CC3CC(=O)N(c4nnc(CC(=O)NC(c5cccs5)C5CCCC5)[nH]4)C3)nn2)CC(F)(F)C1,XSSDYLQIOSPNQB-UHFFFAOYSA-N
27858
+ rxn:3:23819:64126:99736,O=C1CC(Cn2cc(C3(n4ccnn4)CCSCC3)nn2)CN1C[C@H]1CC[C@H](C(=O)NCc2ccc(S(=O)(=O)F)cc2)CC1,YUXODCMUSIKVQS-GLQXSRQHSA-N
27859
+ rxn:3:23873:59852:120322,CN1CCC[C@H]1c1cncc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCC5(CS(=O)(=O)F)CC5)C4)C3)nn2)c1,XYCXXYCFEMOJJQ-VLHICZISSA-N
27860
+ rxn:3:24201:59852:109427,CC(c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NC4CC(C[Si](C)(C)C)C4)C3)C2)nn1)N1CC(F)(F)C1,QETHPSUTBAZECI-GLRPKZLESA-N
27861
+ rxn:3:24201:59852:109842,CC(c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NC45CC(CO4)C5)C3)C2)nn1)N1CC(F)(F)C1,RQWGXJJTWRTEMH-KIXPDOKISA-N
27862
+ rxn:3:24201:59852:129658,CC(c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)N[Si](C)(C)C(C)C)C3)C2)nn1)N1CC(F)(F)C1,LPOUNDAVXDODKI-XTBIFASLSA-N
27863
+ rxn:3:24201:59852:73252,CC(c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NC4CC5COC4C5)C3)C2)nn1)N1CC(F)(F)C1,ZONKGPNVKJJTHC-XJIKZXLQSA-N
27864
+ rxn:3:24201:62645:130418,CC(c1cn(CC2CC(=O)N(C(C)C(=O)NCC(C)(C)C3CCCO3)C2)nn1)N1CC(F)(F)C1,PWVVVVRXXIBXIJ-UHFFFAOYSA-N
27865
+ rxn:3:24201:62746:112252,CC(c1cn(CC2CC(=O)N([C@@H](C)C(=O)NC[C@H]3CO[C@H](C)CO3)C2)nn1)N1CC(F)(F)C1,HKWGIZJHRRCGIM-XRQWDYAESA-N
27866
+ rxn:3:24201:62746:130418,CC(c1cn(CC2CC(=O)N([C@@H](C)C(=O)NCC(C)(C)C3CCCO3)C2)nn1)N1CC(F)(F)C1,PWVVVVRXXIBXIJ-PERQIHFISA-N
27867
+ rxn:3:24201:62746:136630,CC(c1cn(CC2CC(=O)N([C@@H](C)C(=O)NC(C)(C)C3CCCO3)C2)nn1)N1CC(F)(F)C1,GZAHDAVTIXEGTD-CKXUZFMQSA-N
27868
+ rxn:3:24201:62781:73786,CC(c1cn(CC2CC(=O)N(C(C(=O)NCC3OCC3(C)C)C3CC3)C2)nn1)N1CC(F)(F)C1,QKWOSXWWQJTGMF-UHFFFAOYSA-N
27869
+ rxn:3:24201:63332:131233,CC[C@@H](NC(=O)c1cc(OC)cc(N2CC(Cn3cc(C(C)N4CC(F)(F)C4)nn3)CC2=O)c1)c1ccsc1,PBOSMGSGTQXLHK-QPFKGPCDSA-N
27870
+ rxn:3:24201:63332:140068,CC[C@H](NC(=O)c1cc(OC)cc(N2CC(Cn3cc(C(C)N4CC(F)(F)C4)nn3)CC2=O)c1)c1ccsc1,PBOSMGSGTQXLHK-KXXGJQBSSA-N
27871
+ rxn:3:24204:63281:131233,CC[C@@H](NC(=O)c1ccc(OC)c(N2CC(Cn3cc(C(C)N4CCC(F)(F)C4)nn3)CC2=O)c1)c1ccsc1,DKMDDOMLSDORQC-OBFZPWGMSA-N
27872
+ rxn:3:24204:63281:140068,CC[C@H](NC(=O)c1ccc(OC)c(N2CC(Cn3cc(C(C)N4CCC(F)(F)C4)nn3)CC2=O)c1)c1ccsc1,DKMDDOMLSDORQC-AJTFCVKESA-N
27873
+ rxn:3:24204:63281:96959,CCC(NC(=O)c1ccc(OC)c(N2CC(Cn3cc(C(C)N4CCC(F)(F)C4)nn3)CC2=O)c1)C1CSC1,PUWQLMCFHXODRB-UHFFFAOYSA-N
27874
+ rxn:3:24204:63988:81914,CCSc1ccc(OC)c(NC(=O)CN2CC(Cn3cc(C(C)N4CCC(F)(F)C4)nn3)CC2=O)c1,NHMVRIHQPLXWMT-UHFFFAOYSA-N
27875
+ rxn:3:24206:59852:128176,CC(c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)Nc4ccc5oc(=O)oc5c4)C3)C2)nn1)N1CCC(F)(F)CC1,QWHHEBYQSJZXIA-RVWKFTITSA-N
27876
+ rxn:3:24206:59852:93670,CC(c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)Nc4ccc5c(c4)OCC5)C3)C2)nn1)N1CCC(F)(F)CC1,KWLWPMIGGPTHQS-MXVKMEDKSA-N
27877
+ rxn:3:24206:62746:81914,CCSc1ccc(OC)c(NC(=O)[C@H](C)N2CC(Cn3cc(C(C)N4CCC(F)(F)CC4)nn3)CC2=O)c1,SIUXJLKRKAGDCO-XBMUEBEBSA-N
27878
+ rxn:3:24206:63281:131233,CC[C@@H](NC(=O)c1ccc(OC)c(N2CC(Cn3cc(C(C)N4CCC(F)(F)CC4)nn3)CC2=O)c1)c1ccsc1,XNLBUUQKVUGLQC-YABDQXBESA-N
27879
+ rxn:3:24206:63281:140068,CC[C@H](NC(=O)c1ccc(OC)c(N2CC(Cn3cc(C(C)N4CCC(F)(F)CC4)nn3)CC2=O)c1)c1ccsc1,XNLBUUQKVUGLQC-XPJNUEMQSA-N
27880
+ rxn:3:24206:65512:81914,CCSc1ccc(OC)c(NC(=O)c2cnc(N3CC(Cn4cc(C(C)N5CCC(F)(F)CC5)nn4)CC3=O)o2)c1,GPRMRQADJXCPHE-UHFFFAOYSA-N
27881
+ rxn:3:24206:65512:88637,COCc1csc(CNC(=O)c2cnc(N3CC(Cn4cc(C(C)N5CCC(F)(F)CC5)nn4)CC3=O)o2)c1,YHZZTCXAMLAQSG-UHFFFAOYSA-N
27882
+ rxn:3:24206:65592:118129,CCSc1cccc(C#CCNC(=O)Cc2nnc(N3CC(Cn4cc(C(C)N5CCC(F)(F)CC5)nn4)CC3=O)[nH]2)c1,GOIBQTAACRYRJW-UHFFFAOYSA-N
27883
+ rxn:3:24206:65592:121461,CO[C@@H](C)c1cccc(NC(=O)Cc2nnc(N3CC(Cn4cc(C(C)N5CCC(F)(F)CC5)nn4)CC3=O)[nH]2)c1,UVRMXMJOGHTUNX-XBMUEBEBSA-N
27884
+ rxn:3:24206:65592:81634,COc1ccc(C2(NC(=O)Cc3nnc(N4CC(Cn5cc(C(C)N6CCC(F)(F)CC6)nn5)CC4=O)[nH]3)COC2)cc1,PQXMUTHWGXZOFA-UHFFFAOYSA-N
27885
+ rxn:3:24207:59852:103926,CC(c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)Nc4scc5c4COC5)C3)C2)nn1)N1CCCC(F)(F)C1,MSZQZBXTYARLTI-YDJSWOFHSA-N
27886
+ rxn:3:24207:59852:104180,CC(c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)Nc4ccc5c(c4)COCO5)C3)C2)nn1)N1CCCC(F)(F)C1,LRLPLNRLQYHJEW-XIPRDNTFSA-N
27887
+ rxn:3:24229:59852:89218,CC1(CNC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(C5CCC6C(C5)C6(F)F)nn4)C3)CCO2)CCS(=O)(=O)C1,GHEBGWMWTIWRRM-VRWAYUPQSA-N
27888
+ rxn:3:24229:59852:99561,CCOC1(CNC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(C5CCC6C(C5)C6(F)F)nn4)C3)CCO2)CS(=O)(=O)C1,LZVRHYKVHWNUJR-RODOYQBGSA-N
27889
+ rxn:3:24229:65592:106719,CCC[C@H](NC(=O)Cc1nnc(N2CC(Cn3cc(C4CCC5C(C4)C5(F)F)nn3)CC2=O)[nH]1)c1cccc(C)c1,VDWCYWBZWLFIDI-KDOXLUFUSA-N
27890
+ rxn:3:2582:63963:88948,O=C1CC(Cn2cc(C3(CF)CC3)nn2)CN1C1(C(=O)NCC#Cc2ccc3c(c2)OCO3)CCCC1,MOZKVFNLVVLOKT-UHFFFAOYSA-N
27891
+ rxn:3:2690:59852:103295,CC(F)(F)C1(c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NC5[C@H]6C[C@@H]7C[C@@H](C[C@H]5C7)C6)C4)C3)nn2)CC1,ILEMNVSGXCRFBS-ALIFAGEDSA-N
27892
+ rxn:3:2690:59852:65938,CC(F)(F)C1(c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCC5COCCS(=O)(=O)C5)C4)C3)nn2)CC1,GNAQTPNVCQQLLZ-WBFXSEPVSA-N
27893
+ rxn:3:2690:59852:95622,CC(F)(F)C1(c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NOC5CCS(=O)(=O)C5)C4)C3)nn2)CC1,HZLIIJNBHRIYHJ-MRLCAUJQSA-N
27894
+ rxn:3:2787:65592:81634,COc1ccc(C2(NC(=O)Cc3nnc(N4CC(Cn5cc(CC6CCC(F)(F)CC6)nn5)CC4=O)[nH]3)COC2)cc1,GFFHZGKIFJNOHS-UHFFFAOYSA-N
27895
+ rxn:3:2787:65592:96350,COc1cccc(C2(NC(=O)Cc3nnc(N4CC(Cn5cc(CC6CCC(F)(F)CC6)nn5)CC4=O)[nH]3)COC2)c1,XRGXXBLRAGQIPJ-UHFFFAOYSA-N
27896
+ rxn:3:28707:59852:122618,CC#CC(C)NC(=O)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4cccnc4N4CC(F)(F)C4)nn3)C2)CCO1,IMTPWQGIXUTXML-JVVKFSLBSA-N
27897
+ rxn:3:28707:59852:89218,CC1(CNC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(-c5cccnc5N5CC(F)(F)C5)nn4)C3)CCO2)CCS(=O)(=O)C1,SIMOCOBSEYPQBX-JMFKVGEDSA-N
27898
+ rxn:3:29454:47746:118526,O=C(Nc1cc2ccccc2oc1=O)c1cn(C2CC2)c2c(F)c(-n3cc(C[N+]45CN6CN(CN(C6)C4)C5)nn3)c(F)cc2c1=O,VJTQXMOGRMMRCJ-UHFFFAOYSA-O
27899
+ rxn:3:29454:59842:92636,CCS(=O)(=O)C1(CNC(=O)[C@H]2CC=C[C@H](n3cc(C[N+]45CN6CN(CN(C6)C4)C5)nn3)C2)CC2(CC2)C1,WDKQIWVJXHMBBO-UNMCSNQZSA-O
27900
+ rxn:3:29454:59937:66147,COCCC1(CNC(=O)C23CCC(n4cc(C[N+]56CN7CN(CN(C7)C5)C6)nn4)C2C3)CC2CCC1C2,UASJSCISLXBNIX-UHFFFAOYSA-O
27901
+ rxn:3:31053:59852:81196,C=CCSCc1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NCC4CC(F)(F)CO4)C3)C2)nn1,MKYXPLFMLMWSSU-HSFDUWRESA-N
27902
+ rxn:3:31238:62784:131233,CC[C@@H](NC(=O)C(C1CCCCC1)N1CC(Cn2cc(CN3CC(F)(F)C3)nn2)CC1=O)c1ccsc1,DZXXTLHZBKZYNI-NBTXJNEHSA-N
27903
+ rxn:3:31535:62829:125145,O=C(NC(=[Se])C1CC1)[C@H](C1CCCCC1)N1CC(Cn2cc(CSc3ccnc(C(F)(F)F)c3)nn2)CC1=O,HPMDPLWAAOIYHP-KESSSICBSA-N
27904
+ rxn:3:31795:59852:66480,N#Cc1ncc(F)cc1-c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NC4CCC(F)CC4)C3)C2)nn1,UPJNQHYNIJUHAG-CSENPYIWSA-N
27905
+ rxn:3:31795:59852:86965,N#Cc1ncc(F)cc1-c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NC[C@@H]4CCO4)C3)C2)nn1,XWKYDJVTEWDLPC-DFPSAQRASA-N
27906
+ rxn:3:32622:62653:81914,CCSc1ccc(OC)c(NC(=O)C(C(C)C)N2CC(Cn3cc([C@H]4CCC(F)(F)C4)nn3)CC2=O)c1,PJEGWFZYUDTUQS-JZGPVCMCSA-N
27907
+ rxn:3:34484:59852:120322,CC(C)n1nccc1-c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NCC4(CS(=O)(=O)F)CC4)C3)C2)nn1,OYSOJBZOTHIQHK-IERKJGKXSA-N
27908
+ rxn:3:37767:59852:65938,CC1(C)[C@H]2CC=C(c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NCC6COCCS(=O)(=O)C6)C5)C4)nn3)[C@@H]1C2,CNRSJYRAJCIOPQ-UHBYDGBQSA-N
27909
+ rxn:3:37767:59852:93676,CC1(C)[C@H]2CC=C(c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NC6CCOC6F)C5)C4)nn3)[C@@H]1C2,GNFDBTNRLDMLAR-XJEWVUEWSA-N
27910
+ rxn:3:37951:59852:69859,N#CC(F)(F)c1cccc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)N[C@H]5CC[Se]C5)C4)C3)nn2)c1,JDPWWYPJDQGGEZ-GMJVDIIPSA-N
27911
+ rxn:3:38858:59852:93884,CS(=O)(=O)CC1(CNC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(-c5cc(C(F)(F)F)ncn5)nn4)C3)CCO2)CC1,FWUQCIAQGZMCTK-LGJCEAAXSA-N
27912
+ rxn:3:39072:49937:70625,CC1=C(C=Cc2cn(CC3C(c4cn[nH]c4C(=O)NC4(c5ccsc5)COC4)C3(F)F)nn2)C(C)(C)CCC1,JFOKAVHOKSQYBR-UHFFFAOYSA-N
27913
+ rxn:3:40007:35117:69871,C=C(C)c1cn(CC=Cc2cscc2C(=O)NC(C)CC2CCC(F)(F)CC2)nn1,DJJXBRFXCRLFBE-UHFFFAOYSA-N
27914
+ rxn:3:40295:35117:77250,C=C(C)c1cn(CC=Cc2csc(CC(=O)NCC3CCC4(CCC(F)(F)CC4)O3)c2)nn1,OKCZOPGQTLMWQC-UHFFFAOYSA-N
27915
+ rxn:3:40555:35117:69561,C=C(C)c1cn(CC=Cc2ccc(C(=O)NCC(OCC)C3CCC(F)(F)CC3)nc2)nn1,CEFZTAQFAQLYJE-UHFFFAOYSA-N
27916
+ rxn:3:40558:8620:66915,C[C@H](NC(=O)c1ccnc(C=CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1)C1(C)CC1,MVJKZBFZWFCELP-SFHVURJKSA-N
27917
+ rxn:3:40558:8620:69083,CC(NC(=O)c1ccnc(C=CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1)C1COC1,LXKGROXKQCDOJR-UHFFFAOYSA-N
27918
+ rxn:3:40563:8620:65938,CN(C)C1(c2cn(CC=Cc3cnccc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)CCC(F)(F)CC1,XDABZCSLXNIGTB-UHFFFAOYSA-N
27919
+ rxn:3:42130:35117:66755,C=C(C)c1cn(CC#Cc2sccc2C(=O)NCC(C)C2CCC(F)(F)CC2)nn1,SCMGIAQSACJOBE-UHFFFAOYSA-N
27920
+ rxn:3:42132:35117:69561,C=C(C)c1cn(CC#Cc2cscc2C(=O)NCC(OCC)C2CCC(F)(F)CC2)nn1,MVQKPAVJYANYSH-UHFFFAOYSA-N
27921
+ rxn:3:42132:8620:67306,CC(NC(=O)c1cscc1C#CCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)C1(C)CCC1,UTZANDLQEFNGNH-UHFFFAOYSA-N
27922
+ rxn:3:42180:12214:66743,CCN1C[C@@H](F)[C@H](c2cn(CC#Cc3ccc(C(=O)N[C@@H](c4ccccc4OC)C4CC4)o3)nn2)C1,AEEOXDGPXNMYKT-XLGIIRLISA-N
27923
+ rxn:3:42180:2259:66525,CCN1CCC(c2cn(CC#Cc3ccc(C(=O)NCC(COC)C(C)C)o3)nn2)CC1,IBQRLBCMKHGNSX-UHFFFAOYSA-N
27924
+ rxn:3:42180:8620:69859,CN(C)C1(c2cn(CC#Cc3ccc(C(=O)N[C@H]4CC[Se]C4)o3)nn2)CCC(F)(F)CC1,XMMWFBPQCRGNMK-INIZCTEOSA-N
27925
+ rxn:3:42567:8620:69083,CC(NC(=O)c1ncc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1)C1COC1,NNKUVRKNOYBQJT-UHFFFAOYSA-N
27926
+ rxn:3:42679:23158:66525,CCN1CCC(c2cn(CC#Cc3cncc(C(=O)NCC(COC)C(C)C)c3)nn2)C1,LUSYGWFCDOAXTR-UHFFFAOYSA-N
27927
+ rxn:3:42679:8620:69083,CC(NC(=O)c1cncc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1)C1COC1,LLNNEWOIIPPHFQ-UHFFFAOYSA-N
27928
+ rxn:3:42679:8620:69687,CC1CCC(C(C)NC(=O)c2cncc(C#CCn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)c2)C1,LFMZJZHUBXSRAZ-UHFFFAOYSA-N
27929
+ rxn:3:42680:8620:69083,CC(NC(=O)c1ccc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1)C1COC1,KENYDVTYDIMMPK-UHFFFAOYSA-N
27930
+ rxn:3:42681:16894:129417,CCCc1c(-c2cn(CC#Cc3cccnc3C(=O)NC3C4CCCC(F)(F)C43)nn2)cnn1C1CCC1,YBDRPVADZLRVRB-UHFFFAOYSA-N
27931
+ rxn:3:42681:17653:129417,CCCc1cc(-c2cn(CC#Cc3cccnc3C(=O)NC3C4CCCC(F)(F)C43)nn2)nn1C1CCCC1,FXBDLKKKAAPWGP-UHFFFAOYSA-N
27932
+ rxn:3:42683:8620:67306,CC(NC(=O)c1ccnc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1)C1(C)CCC1,GMHQGLVTUGJEPH-UHFFFAOYSA-N
27933
+ rxn:3:42684:2259:67754,CCN1CCC(c2cn(CC#Cc3cccc(C(=O)NCC(F)(F)CCC4CC4)n3)nn2)CC1,CQHNRUGOKBMZIY-UHFFFAOYSA-N
27934
+ rxn:3:42684:8620:69083,CC(NC(=O)c1cccc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)n1)C1COC1,MNJYRTJEFOCDNY-UHFFFAOYSA-N
27935
+ rxn:3:42685:2259:67754,CCN1CCC(c2cn(CC#Cc3ccc(C(=O)NCC(F)(F)CCC4CC4)cn3)nn2)CC1,CDNUDBMGWWVXBK-UHFFFAOYSA-N
27936
+ rxn:3:42685:23143:66755,CCN1CC(c2cn(CC#Cc3ccc(C(=O)NCC(C)C4CCC(F)(F)CC4)cn3)nn2)C1,NHZAZLISUKBSRF-UHFFFAOYSA-N
27937
+ rxn:3:42685:8620:66990,CCOC1CC1NC(=O)c1ccc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)nc1,QVVPJUUSVSFNIS-UHFFFAOYSA-N
27938
+ rxn:3:42686:12214:70057,CCN1C[C@@H](F)[C@H](c2cn(CC#Cc3ncccc3C(=O)N[C@H]3COc4cccc(OC)c4C3)nn2)C1,XBFVLWBMULBHDQ-STZQEDGTSA-N
27939
+ rxn:3:42689:35117:69561,C=C(C)c1cn(CC#Cc2cnccc2C(=O)NCC(OCC)C2CCC(F)(F)CC2)nn1,RDEHUWHHEVJNIE-UHFFFAOYSA-N
27940
+ rxn:3:43044:2259:68928,CCN1CCC(c2cn(CC#Cc3nccc(C(=O)N[C@@H](c4cccs4)C4CCCCC4)c3F)nn2)CC1,FFVDDCJEWAOBSA-MUUNZHRXSA-N
27941
+ rxn:3:43234:35117:66755,C=C(C)c1cn(CC#Cc2cc(OC)ccc2C(=O)NCC(C)C2CCC(F)(F)CC2)nn1,MLPLXABXHJEYMC-UHFFFAOYSA-N
27942
+ rxn:3:43417:8620:103588,CC(CCC(C)(C)C)NC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1,GXBUVCRMHZXOFT-UHFFFAOYSA-N
27943
+ rxn:3:43417:8620:112545,CC(C)[C@H](C#CC1CC1)NC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1,ZTHJKZCTERMCEM-HRTMPFAESA-N
27944
+ rxn:3:43417:8620:70525,CC(C)[C@@H](C#CC1CC1)NC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1,ZTHJKZCTERMCEM-LZBANZJXSA-N
27945
+ rxn:3:43417:8620:71167,CC(NC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1)C1(C)COC1,VJKVLXVQWYOWSS-UHFFFAOYSA-N
27946
+ rxn:3:43417:8620:72198,CC(C)C(C#CC1CC1)NC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1,ZTHJKZCTERMCEM-UHFFFAOYSA-N
27947
+ rxn:3:43417:8620:83675,CC(NC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1)C1CC(C)(C)C1,GQJSLTPENRVRQX-UHFFFAOYSA-N
27948
+ rxn:3:43417:8620:87608,CCCC(C)C(C)NC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1,OUCHTXLEDIJFSO-UHFFFAOYSA-N
27949
+ rxn:3:43417:8620:97463,CC(C)C1OC(C(C)C)C1NC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1,UBHQLAVCRMKSDX-UHFFFAOYSA-N
27950
+ rxn:3:43417:8620:99256,CC(C)CC(C)(C)NC(=O)C1CC=CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1,OEDLEKGTHQQSSH-UHFFFAOYSA-N
27951
+ rxn:3:43458:24204:69182,CCOCC(C(=O)NCc1cscc1OC)n1cc(C(C)N2CCC(F)(F)C2)nn1,FQXNVBWPSSECDC-UHFFFAOYSA-N
27952
+ rxn:3:43779:2259:69627,CCN1CCC(c2cn(-c3ccccc3C#CCC(=O)NC[C@@H]3CCCO3)nn2)CC1,YISPVQFFIFJYOZ-NRFANRHFSA-N
27953
+ rxn:3:43780:16894:140411,CCCc1c(-c2cn(-c3cccc(C#CCC(=O)NCC(OC)C4CCC(F)(F)CC4)c3)nn2)cnn1C1CCC1,LSJLKAKYIHLKIA-UHFFFAOYSA-N
27954
+ rxn:3:43780:23173:140411,COC(CNC(=O)CC#Cc1cccc(-n2cc(C3CCN(CCF)CC3)nn2)c1)C1CCC(F)(F)CC1,RVQUKGZJLMFCRS-UHFFFAOYSA-N
27955
+ rxn:3:43780:6678:67806,N#Cc1c2c(nn1Cc1cn(-c3cccc(C#CCC(=O)N[C@@H]4CCCC(F)(F)C4)c3)nn1)CCSC2,WXNGOBNLGDXHPR-LJQANCHMSA-N
27956
+ rxn:3:43780:7049:69106,COc1ccc2c(c1)C(F)(F)CCC2NC(=O)CC#Cc1cccc(-n2cc(-c3cccnc3N3CCCCCC3)nn2)c1,ZQBINWUDXDVFNC-UHFFFAOYSA-N
27957
+ rxn:3:43780:7852:66755,CC(CNC(=O)CC#Cc1cccc(-n2cc(C3(N(C)C)CCN(C)CC3)nn2)c1)C1CCC(F)(F)CC1,JJDCDLXVUBDBPT-UHFFFAOYSA-N
27958
+ rxn:3:43780:7852:69871,CC(CC1CCC(F)(F)CC1)NC(=O)CC#Cc1cccc(-n2cc(C3(N(C)C)CCN(C)CC3)nn2)c1,AKVXUOXDVFGXNW-UHFFFAOYSA-N
27959
+ rxn:3:44001:35117:69871,C=C(C)c1cn(CCC#Cc2ccsc2C(=O)NC(C)CC2CCC(F)(F)CC2)nn1,PHWZDGRGWCJDKX-UHFFFAOYSA-N
27960
+ rxn:3:44001:8620:65938,CN(C)C1(c2cn(CCC#Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)CCC(F)(F)CC1,FKSUSYMWLWAVRE-UHFFFAOYSA-N
27961
+ rxn:3:44002:35117:69427,C=C(C)c1cn(CCC#Cc2ccc(C(=O)N[C@@H](c3cccc(OC)c3OC)C3CCCC3)s2)nn1,FFWCUAFZYBCTAT-AREMUKBSSA-N
27962
+ rxn:3:44003:35117:69871,C=C(C)c1cn(CCC#Cc2sccc2C(=O)NC(C)CC2CCC(F)(F)CC2)nn1,JYFXKDOJXZHUQQ-UHFFFAOYSA-N
27963
+ rxn:3:44005:8620:69083,CC(NC(=O)c1cscc1C#CCCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)C1COC1,IUNPLKBGNVFTJI-UHFFFAOYSA-N
27964
+ rxn:3:44286:8620:65938,CN(C)C1(c2cn(CCC#Cc3ccc(C(=O)NCC4COCCS(=O)(=O)C4)cc3)nn2)CCC(F)(F)CC1,IERSDHOOUUNJIN-UHFFFAOYSA-N
27965
+ rxn:3:44414:8620:65938,CN(C)C1(c2cn(CCC#Cc3cnc(C(=O)NCC4COCCS(=O)(=O)C4)nc3)nn2)CCC(F)(F)CC1,YDYNJSAPGDUXCK-UHFFFAOYSA-N
27966
+ rxn:3:44414:8620:69083,CC(NC(=O)c1ncc(C#CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1)C1COC1,CZNTURKFKHQKDO-UHFFFAOYSA-N
27967
+ rxn:3:44414:8620:69687,CC1CCC(C(C)NC(=O)c2ncc(C#CCCn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)cn2)C1,RERUGTOZEQEOBI-UHFFFAOYSA-N
27968
+ rxn:3:44512:8620:69083,CC(NC(=O)c1cncc(C#CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1)C1COC1,MOGVVZNPFVPOJU-UHFFFAOYSA-N
27969
+ rxn:3:44512:8620:69687,CC1CCC(C(C)NC(=O)c2cncc(C#CCCn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)c2)C1,RTSNHGMNBUYOSH-UHFFFAOYSA-N
27970
+ rxn:3:44515:8620:67306,CC(NC(=O)c1ccnc(C#CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1)C1(C)CCC1,WPYPXZYUWUMOSY-UHFFFAOYSA-N
27971
+ rxn:3:44515:8620:69687,CC1CCC(C(C)NC(=O)c2ccnc(C#CCCn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)c2)C1,JSGDVPONSDDBNZ-UHFFFAOYSA-N
27972
+ rxn:3:44518:35117:69561,C=C(C)c1cn(CCC#Cc2ncccc2C(=O)NCC(OCC)C2CCC(F)(F)CC2)nn1,DTCBGOFKAMYQND-UHFFFAOYSA-N
27973
+ rxn:3:44518:35117:69871,C=C(C)c1cn(CCC#Cc2ncccc2C(=O)NC(C)CC2CCC(F)(F)CC2)nn1,HFQMXJZRWYMSFA-UHFFFAOYSA-N
27974
+ rxn:3:44518:8620:69083,CC(NC(=O)c1cccnc1C#CCCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)C1COC1,FHLANNDGUNVZOO-UHFFFAOYSA-N
27975
+ rxn:3:44520:6136:129417,CCn1ncc(-c2cn(CCC#Cc3ccnc(C(=O)NC4C5CCCC(F)(F)C54)c3)nn2)c1C1CCC1,BNIQKAXWEUSXLY-UHFFFAOYSA-N
27976
+ rxn:3:44820:35117:67005,C=C(C)c1cn(CCC#Cc2cnc(F)c(C(=O)N[C@H](CCC)C3CCCC3)c2)nn1,KQTYRXJDNJSQKB-OAQYLSRUSA-N
27977
+ rxn:3:45557:8620:69083,CC(NC(=O)c1sccc1C=CCCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)C1COC1,DRRZJXBHJZHYAN-UHFFFAOYSA-N
27978
+ rxn:3:45560:35117:69871,C=C(C)c1cn(CCC=Cc2sccc2C(=O)NC(C)CC2CCC(F)(F)CC2)nn1,WKTLRADIYAQPAD-UHFFFAOYSA-N
27979
+ rxn:3:45562:8620:65938,CN(C)C1(c2cn(CCC=Cc3cscc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)CCC(F)(F)CC1,VMNNFLIBCVGXTQ-UHFFFAOYSA-N
27980
+ rxn:3:46053:8620:65938,CN(C)C1(c2cn(CCC=Cc3cncc(C(=O)NCC4COCCS(=O)(=O)C4)c3)nn2)CCC(F)(F)CC1,HUHXLMDZANXFHY-UHFFFAOYSA-N
27981
+ rxn:3:46056:8620:65938,CN(C)C1(c2cn(CCC=Cc3cc(C(=O)NCC4COCCS(=O)(=O)C4)ccn3)nn2)CCC(F)(F)CC1,ZTQVHEFGNRFQCZ-UHFFFAOYSA-N
27982
+ rxn:3:46056:8620:66915,C[C@H](NC(=O)c1ccnc(C=CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1)C1(C)CC1,CYCIILPPVUPFOF-IBGZPJMESA-N
27983
+ rxn:3:46060:8620:69083,CC(NC(=O)c1cc(C=CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)ccn1)C1COC1,DABQFJLAYKCVAS-UHFFFAOYSA-N
27984
+ rxn:3:48005:8620:66525,COCC(CNC(=O)c1sccc1-n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)C(C)C,KFCRDSRWYUYDOI-UHFFFAOYSA-N
27985
+ rxn:3:48101:2259:68390,CCN1CCC(c2cn(-c3cccc(OCC(=O)NCC(C)(C)C4CC4)c3)nn2)CC1,JYSWOOGEIDANCS-UHFFFAOYSA-N
27986
+ rxn:3:49115:2259:66191,CCN1CCC(c2cn(CC(OC)C(=O)NCCC#Cc3ccc4c(c3)OCCCO4)nn2)CC1,VDCFPIHTZFBKFQ-UHFFFAOYSA-N
27987
+ rxn:3:49507:16842:69871,CCCn1ncc(-c2cn(-c3ccccc3C#CC(=O)NC(C)CC3CCC(F)(F)CC3)nn2)c1C1CC1,DAPYEZGQNLATGV-UHFFFAOYSA-N
27988
+ rxn:3:49507:18011:67374,CCCn1nc(-c2cn(-c3ccccc3C#CC(=O)NC(C)(C)C3CCC(F)(F)C3)nn2)c2c1CCCC2,ULBOTVAYPKMBTL-UHFFFAOYSA-N
27989
+ rxn:3:49508:12214:66222,CCN1C[C@@H](F)[C@H](c2cn(-c3cccc(C#CC(=O)NC[C@@H](C)C4CC(F)C4)c3)nn2)C1,RDOCQDOEPAEUNE-DDODQGDJSA-N
27990
+ rxn:3:49824:35117:69782,C=C(C)c1cn(CC2C(c3cscc3C(=O)NCC3(COC)CCOCC3)C2(F)F)nn1,ZAXBZLYUEIACRM-UHFFFAOYSA-N
27991
+ rxn:3:49937:2259:69632,CCN1CCC(c2cn(CC3C(c4cn[nH]c4C(=O)NC[C@H](C)OC)C3(F)F)nn2)CC1,JSSNGUOOMBOOPE-BELGNNRLSA-N
27992
+ rxn:3:49937:35117:67977,C=C(C)c1cn(CC2C(c3cn[nH]c3C(=O)N[C@H](c3c(OC)cccc3OC)C3CCCCC3)C2(F)F)nn1,IQXLFRBPKLTDJB-GATLKJJBSA-N
27993
+ rxn:3:49937:35117:69782,C=C(C)c1cn(CC2C(c3cn[nH]c3C(=O)NCC3(COC)CCOCC3)C2(F)F)nn1,JFJXVXYVSRNDHJ-UHFFFAOYSA-N
27994
+ rxn:3:50032:27942:66188,CN(C)c1ccncc1-c1cn(CC2C(c3scnc3C(=O)NCC3OCCOC34CCC4)C2(F)F)nn1,GEZZMLJLRNXUAT-UHFFFAOYSA-N
27995
+ rxn:3:50151:17647:69859,CCC(CC)n1nc(-c2cn(CC3C(c4sc(C(=O)N[C@H]5CC[Se]C5)cc4C)C3(F)F)nn2)cc1C1CCCC1,RXGHIRZYWOITBM-SFGGNAAOSA-N
27996
+ rxn:3:50708:17647:69859,CCC(CC)n1nc(-c2cn(CC3C(c4ccc(C(=O)N[C@H]5CC[Se]C5)cc4C)C3(F)F)nn2)cc1C1CCCC1,POKGOEZADDMGFH-URFUZKAUSA-N
27997
+ rxn:3:50788:12049:96838,C[C@@H](C(=O)NC1COCOC1)n1cc(C2C(Cn3cc(C4(N(C)C)CCCCC4)nn3)C2(F)F)cn1,KMDNRPGHIORXAM-YQHFOJDRSA-N
27998
+ rxn:3:51063:16799:69859,CCc1c(-c2cn(CC3C(c4ccc(OC)cc4C(=O)N[C@H]4CC[Se]C4)C3(F)F)nn2)cnn1C1CC1,SWRQYDJLBFAMTM-RZJRRJPXSA-N
27999
+ rxn:3:51307:35117:69782,C=C(C)c1cn(CC2C(c3ccc4[nH]nc(C(=O)NCC5(COC)CCOCC5)c4c3)C2(F)F)nn1,WJQBMPGDOGRYMI-UHFFFAOYSA-N
28000
+ rxn:3:51870:35117:68267,C=C(C)c1cn(CCC2CC2c2csc(C(=O)NC3(CCOC)CCC(F)(F)CC3)c2)nn1,JNSGFWHRFCNVEI-UHFFFAOYSA-N
28001
+ rxn:3:51871:35117:68267,C=C(C)c1cn(CCC2CC2c2ccsc2C(=O)NC2(CCOC)CCC(F)(F)CC2)nn1,VKPVXGTVCQYGDR-UHFFFAOYSA-N
28002
+ rxn:3:52096:35117:116232,C=C(C)c1cn(CCC2CC2c2ncc(C(=O)NC(C)(C)CC(F)(F)C3CCCC3)s2)nn1,TWPUQYZWKRSRGR-UHFFFAOYSA-N
28003
+ rxn:3:52096:35117:68267,C=C(C)c1cn(CCC2CC2c2ncc(C(=O)NC3(CCOC)CCC(F)(F)CC3)s2)nn1,GDRQIEPZUSGTQW-UHFFFAOYSA-N
28004
+ rxn:3:52381:8620:65938,CN(C)C1(c2cn(CCC3CC3c3cnc(C(=O)NCC4COCCS(=O)(=O)C4)nc3)nn2)CCC(F)(F)CC1,QFZORUSQOIYWMO-UHFFFAOYSA-N
28005
+ rxn:3:52488:35117:69509,C=C(C)c1cn(CCC2CC2c2cccc(C(=O)NCC3(OCC)CCC(F)(F)CC3)n2)nn1,ALUMILDJGSOPKH-UHFFFAOYSA-N
28006
+ rxn:3:54193:35117:67005,C=C(C)c1cn(CCC2C(c3cncc(C(=O)N[C@H](CCC)C4CCCC4)c3)C2(F)F)nn1,TXIYQEYMMOTNRF-WQMHRJNTSA-N
28007
+ rxn:3:54193:35117:67769,C=C(C)c1cn(CCC2C(c3cncc(C(=O)NCCOC4(C)CCOCC4)c3)C2(F)F)nn1,RNCFGDKBAYVUNG-UHFFFAOYSA-N
28008
+ rxn:3:54195:35117:67769,C=C(C)c1cn(CCC2C(c3cccnc3C(=O)NCCOC3(C)CCOCC3)C2(F)F)nn1,AYZJYNDBYZMANX-UHFFFAOYSA-N
28009
+ rxn:3:54199:35117:69782,C=C(C)c1cn(CCC2C(c3ncccc3C(=O)NCC3(COC)CCOCC3)C2(F)F)nn1,YBXIBRHGZBKTFG-UHFFFAOYSA-N
28010
+ rxn:3:54202:35117:66173,C=C(C)c1cn(CCC2C(c3cnccc3C(=O)NC3CC(OCC)C34CCC4)C2(F)F)nn1,YHXSTGDZQJWPFW-UHFFFAOYSA-N
28011
+ rxn:3:54202:35117:66280,C=C(C)c1cn(CCC2C(c3cnccc3C(=O)NC3CC(OC)C34CCC4)C2(F)F)nn1,KBKMECHMVCEZAC-UHFFFAOYSA-N
28012
+ rxn:3:54202:35117:67005,C=C(C)c1cn(CCC2C(c3cnccc3C(=O)N[C@H](CCC)C3CCCC3)C2(F)F)nn1,SZAVDXCHOVBEBK-WQMHRJNTSA-N
28013
+ rxn:3:54202:35117:67769,C=C(C)c1cn(CCC2C(c3cnccc3C(=O)NCCOC3(C)CCOCC3)C2(F)F)nn1,MXKNUYWIWBMUND-UHFFFAOYSA-N
28014
+ rxn:3:5463:65592:118129,CCSc1cccc(C#CCNC(=O)Cc2nnc(N3CC(Cn4cc(C5CC6(C5)CC(F)(F)C6)nn4)CC3=O)[nH]2)c1,UIWVNAALIRMYPJ-UHFFFAOYSA-N
28015
+ rxn:3:5463:65592:118707,CCC(C)Sc1ccc(NC(=O)Cc2nnc(N3CC(Cn4cc(C5CC6(C5)CC(F)(F)C6)nn4)CC3=O)[nH]2)cc1,ZELMNTDUXGVDIU-UHFFFAOYSA-N
28016
+ rxn:3:5463:65592:94053,CC(C)CSc1cccc(NC(=O)Cc2nnc(N3CC(Cn4cc(C5CC6(C5)CC(F)(F)C6)nn4)CC3=O)[nH]2)c1,NWCVRLNROSETMX-UHFFFAOYSA-N
28017
+ rxn:3:54804:35117:68534,C=C(C)c1cn(CCC2C(c3ccc4[nH]nc(C(=O)NC5(C6CC6)CCCCC5)c4c3)C2(F)F)nn1,UJEUGDFIDZQDCE-UHFFFAOYSA-N
28018
+ rxn:3:54804:35117:69782,C=C(C)c1cn(CCC2C(c3ccc4[nH]nc(C(=O)NCC5(COC)CCOCC5)c4c3)C2(F)F)nn1,YHCXGLBRZWREPJ-UHFFFAOYSA-N
28019
+ rxn:3:55243:35117:68267,C=C(C)c1cn(CC2CC2c2csc(C(=O)NC3(CCOC)CCC(F)(F)CC3)c2)nn1,DUIFOOIQXPJVOR-UHFFFAOYSA-N
28020
+ rxn:3:55244:35117:68267,C=C(C)c1cn(CC2CC2c2ccsc2C(=O)NC2(CCOC)CCC(F)(F)CC2)nn1,DMLIMVFILNZNCC-UHFFFAOYSA-N
28021
+ rxn:3:55248:35117:69561,C=C(C)c1cn(CC2CC2c2cscc2C(=O)NCC(OCC)C2CCC(F)(F)CC2)nn1,CLXIAWKSLYFVCA-UHFFFAOYSA-N
28022
+ rxn:3:55763:12214:67345,CCN1C[C@@H](F)[C@H](c2cn(CC3CC3c3cnc(C(=O)Nc4cc5c(cc4OC)OCO5)nc3)nn2)C1,IWHSTAPPLGFWNS-XAWIXRBMSA-N
28023
+ rxn:3:55877:17653:129417,CCCc1cc(-c2cn(CC3CC3c3cncc(C(=O)NC4C5CCCC(F)(F)C54)c3)nn2)nn1C1CCCC1,PPFNPJKPXKFCEK-UHFFFAOYSA-N
28024
+ rxn:3:55877:8620:67306,CC(NC(=O)c1cncc(C2CC2Cn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1)C1(C)CCC1,LJBGSHVGTRRRJM-UHFFFAOYSA-N
28025
+ rxn:3:55885:35117:123778,C=C(C)c1cn(CC2CC2c2ncccc2C(=O)NC2(COC)CCC(F)(F)CC2)nn1,JQUJFKLABGYSDV-UHFFFAOYSA-N
28026
+ rxn:3:55885:35117:69561,C=C(C)c1cn(CC2CC2c2ncccc2C(=O)NCC(OCC)C2CCC(F)(F)CC2)nn1,UODTXULHROGDJH-UHFFFAOYSA-N
28027
+ rxn:3:55888:35117:69509,C=C(C)c1cn(CC2CC2c2cnccc2C(=O)NCC2(OCC)CCC(F)(F)CC2)nn1,GHQMKTCEVJKAJM-UHFFFAOYSA-N
28028
+ rxn:3:56245:35117:68267,C=C(C)c1cn(CC2CC2c2cnn([C@@H](C)C(=O)NC3(CCOC)CCC(F)(F)CC3)c2)nn1,DHMQSVYZAUYOGA-ZJRDLVKKSA-N
28029
+ rxn:3:57297:8620:66277,CCC(C)C(C)NC(=O)c1cscc1CCCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,AAJGTKPLLAUBGA-UHFFFAOYSA-N
28030
+ rxn:3:57:59852:71118,CS(=O)(=O)C1(CNC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(-c5nc(C(F)(F)F)cs5)nn4)C3)CCO2)CCOCC1,CYLFISDEVPPCGW-QNZPCDNOSA-N
28031
+ rxn:3:57:59852:93884,CS(=O)(=O)CC1(CNC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(-c5nc(C(F)(F)F)cs5)nn4)C3)CCO2)CC1,LENHPILGTFIMND-JNIOUFIGSA-N
28032
+ rxn:3:57778:8620:68606,CC1CCC(C(C)C)C(NC(=O)c2ncc(CCCn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)cn2)C1,DZJJJOQMBYILPD-UHFFFAOYSA-N
28033
+ rxn:3:57881:35117:69871,C=C(C)c1cn(CCCc2cncc(C(=O)NC(C)CC3CCC(F)(F)CC3)c2)nn1,AIGNUISVFSSPKS-UHFFFAOYSA-N
28034
+ rxn:3:57883:8620:65938,CN(C)C1(c2cn(CCCc3ccc(C(=O)NCC4COCCS(=O)(=O)C4)nc3)nn2)CCC(F)(F)CC1,GQVRKTAUMCUNCM-UHFFFAOYSA-N
28035
+ rxn:3:57883:8620:69083,CC(NC(=O)c1ccc(CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1)C1COC1,FEAUSAGKNQOWEX-UHFFFAOYSA-N
28036
+ rxn:3:57885:8620:69067,COC(C)CNC(=O)c1ccnc(CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1,NVZYZSXARHCLRV-UHFFFAOYSA-N
28037
+ rxn:3:57885:8620:69687,CC1CCC(C(C)NC(=O)c2ccnc(CCCn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)c2)C1,CIHZFVSAXLLRLA-UHFFFAOYSA-N
28038
+ rxn:3:57887:8620:67306,CC(NC(=O)c1ccc(CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)nc1)C1(C)CCC1,HFPPZCKFDSKTTL-UHFFFAOYSA-N
28039
+ rxn:3:57888:35117:69871,C=C(C)c1cn(CCCc2ncccc2C(=O)NC(C)CC2CCC(F)(F)CC2)nn1,UOVYDMKFKUFECP-UHFFFAOYSA-N
28040
+ rxn:3:57890:8620:69083,CC(NC(=O)c1ccncc1CCCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)C1COC1,ADMPCLMAYCCEAV-UHFFFAOYSA-N
28041
+ rxn:3:59852:31205:120368,N#Cc1nc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NOCC5CC(F)(F)C5)C4)C3)nn2)ccc1F,GZBUWMVOPRNJGM-SKLUMECTSA-N
28042
+ rxn:3:60054:29454:129999,O=C(Nc1ccccc1OS(=O)(=O)F)C12CC(Cn3cc(C[N+]45CN6CN(CN(C6)C4)C5)nn3)(C1)C2,CBVLAQAMEVZXKH-UHFFFAOYSA-O
28043
+ rxn:3:60580:27942:69818,C=CC[C@@H](C(=O)NCC1(C)CCCCC1(F)F)n1cc(-c2cnccc2N(C)C)nn1,IQRLPGMALZGVBQ-ZQRQZVKFSA-N
28044
+ rxn:3:60580:29454:85714,C=CC[C@@H](C(=O)NCC1CCC(F)(F)CO1)n1cc(C[N+]23CN4CN(CN(C4)C2)C3)nn1,AGPBFDKQFYXOLL-ZVAWYAOSSA-O
28045
+ rxn:3:60580:8620:128352,C=CC[C@@H](C(=O)NC(c1ccsc1)C1CCCC1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,QDDVRZTWBUJMJG-AIBWNMTMSA-N
28046
+ rxn:3:60580:8620:65828,C=CC[C@@H](C(=O)N[C@@H](c1sccc1C)C1CCOCC1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,KPGWGAXKDCVXCA-RBBKRZOGSA-N
28047
+ rxn:3:60580:8620:66029,C=CC[C@@H](C(=O)NOCc1csc2ccccc12)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,ZNFCFYYYCZHJPJ-IBGZPJMESA-N
28048
+ rxn:3:60580:8620:67934,C=CC[C@@H](C(=O)NCC#Cc1ccc2c(c1)OCCCO2)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,WQQFFWFUXIAKEF-NRFANRHFSA-N
28049
+ rxn:3:60580:8620:68127,C=CC[C@@H](C(=O)N[C@@H](c1ccoc1)C1CCCC1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,IQHXWTMBUPGBAR-RBBKRZOGSA-N
28050
+ rxn:3:60580:8620:68455,C=CC[C@@H](C(=O)N[C@@H](C)Cc1ccsc1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,ZYNWWGSGLZSKPZ-WMZOPIPTSA-N
28051
+ rxn:3:60580:8620:68739,C=CC[C@@H](C(=O)NCc1ccc(C2CCOCC2)s1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,GZDUBCAMQIBQMV-FQEVSTJZSA-N
28052
+ rxn:3:60580:8620:68951,C=CC[C@@H](C(=O)Nc1ccccc1C#CCCCC)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,VILLOHYXJMDNLE-QHCPKHFHSA-N
28053
+ rxn:3:60580:8620:69171,C=CC[C@@H](C(=O)NC1CC(C(C)(C)C)Oc2ccccc21)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,NRNZDTBLKIFCFY-DQBMGFJSSA-N
28054
+ rxn:3:60580:8620:69965,C=CC[C@@H](C(=O)NC1(c2ccco2)CC1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,LTNKSKKUGUJXSY-INIZCTEOSA-N
28055
+ rxn:3:60582:1911:129417,C=CC[C@H](C(=O)NC1C2CCCC(F)(F)C21)n1cc(CN(C)CC=C)nn1,BHHNAURTMAJVTD-ZKDDFBJFSA-N
28056
+ rxn:3:60582:31814:86559,C=CC[C@H](C(=O)NC1C(F)(F)C12CC2)n1cc(C2(CN(C)C)CC2)nn1,JGSSQMFUJKUBFH-KEKZHRQWSA-N
28057
+ rxn:3:60582:35117:115749,C=CC[C@H](C(=O)N[C@H](CC)C1CC(F)(F)CCO1)n1cc(C(=C)C)nn1,MYIOGYLTKOJGHZ-CWSLVUQWSA-N
28058
+ rxn:3:60582:38424:137956,C=CC[C@H](C(=O)NC1(C)CCCCC1(F)F)n1cc(CN(C)C(C)C)nn1,AMKXXSVMAVYMQT-PYUWXLGESA-N
28059
+ rxn:3:60582:39618:94698,C=CC[C@H](C(=O)N[C@@]1(C)CC1(F)F)n1cc(CN(C)C2CCN(C)CC2)nn1,NCGQQIAFUDYBSE-AEFFLSMTSA-N
28060
+ rxn:3:60582:8620:66322,C=CC[C@H](C(=O)NC1CCCOC1CC)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,LHEAFVVXAIEUNM-LXPRWKDFSA-N
28061
+ rxn:3:60582:8620:66863,C=CC[C@H](C(=O)NCc1ccc(OC2CC2)cc1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,YRNJTFBYVNLOEI-OAQYLSRUSA-N
28062
+ rxn:3:60582:8620:67632,C=CC[C@H](C(=O)NC1CCCCC1OCCC)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,GTHPGRCVUBENIR-IOJLRTSASA-N
28063
+ rxn:3:60582:8620:68739,C=CC[C@H](C(=O)NCc1ccc(C2CCOCC2)s1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,GZDUBCAMQIBQMV-HXUWFJFHSA-N
28064
+ rxn:3:60582:8620:69171,C=CC[C@H](C(=O)NC1CC(C(C)(C)C)Oc2ccccc21)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,NRNZDTBLKIFCFY-ZPGVXSSASA-N
28065
+ rxn:3:60582:8620:70226,C=CC[C@H](C(=O)NCC(CC)c1ccc(C)cc1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,GPQQWAUIIASCRE-LWMIZPGFSA-N
28066
+ rxn:3:60588:8620:66582,CC(C)C[C@H](C(=O)NCCC1COC(C)CO1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,NPVBCNQXOWORAZ-CTWPCTMYSA-N
28067
+ rxn:3:60588:8620:68739,CC(C)C[C@H](C(=O)NCc1ccc(C2CCOCC2)s1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,DWEHNNIATAGWHX-OAQYLSRUSA-N
28068
+ rxn:3:60588:8620:69760,CC(C)C[C@H](C(=O)NC(C)(C)C1CCO1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,MIDYUELWQBPOAA-PYUWXLGESA-N
28069
+ rxn:3:61917:23171:129999,CC(C)(C)OC[C@@H](C(=O)Nc1ccccc1OS(=O)(=O)F)n1cc(C2CCN(C3CCC3)CC2)nn1,IVUKFPMKYTWXQS-NRFANRHFSA-N
28070
+ rxn:3:61917:38491:105340,CC(C)(C)OC[C@@H](C(=O)NCCS(=O)(=O)F)n1cc(CCN2CCSC(C)(C)C2)nn1,FHQNXBJEKUINKS-INIZCTEOSA-N
28071
+ rxn:3:61926:23171:129999,CC(C)(C)OC[C@H](C(=O)Nc1ccccc1OS(=O)(=O)F)n1cc(C2CCN(C3CCC3)CC2)nn1,IVUKFPMKYTWXQS-OAQYLSRUSA-N
28072
+ rxn:3:61928:12214:69101,CCN1C[C@@H](F)[C@H](c2cn([C@@H](C(=O)N[C@H]3C[C@@H](OCC(C)C)C3)C(C)C)nn2)C1,LVLOWCRDAFWCHN-KWXDATOUSA-N
28073
+ rxn:3:61928:35117:69696,C=C(C)c1cn([C@@H](C(=O)NC(C)(C)C(F)(F)C2CCCC2)C(C)C)nn1,HRNRZCDPUXMTJF-MRXNPFEDSA-N
28074
+ rxn:3:61928:8620:69760,CC(C)[C@H](C(=O)NC(C)(C)C1CCO1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,VZSBGTNJQIJYCD-ZYMOGRSISA-N
28075
+ rxn:3:62154:1911:115749,C=CCN(C)Cc1cn([C@@H](C)C(=O)N[C@H](CC)C2CC(F)(F)CCO2)nn1,ZSZCSWYYFZSYBD-GVJPCGBOSA-N
28076
+ rxn:3:62154:29454:69561,CCOC(CNC(=O)[C@H](C)n1cc(C[N+]23CN4CN(CN(C4)C2)C3)nn1)C1CCC(F)(F)CC1,ZBHPMYHSWWYELG-DIMJTDRSSA-O
28077
+ rxn:3:62154:5180:123778,CCCC(Cc1cn([C@@H](C)C(=O)NC2(COC)CCC(F)(F)CC2)nn1)c1cccnc1,UHRZPWVQHSOLCN-ZENAZSQFSA-N
28078
+ rxn:3:62284:15470:107063,CC(C)C[C@@H](C(=O)NC1CCCC1(F)F)n1cc(-c2cn(CCN(C)C)nc2C2CCC2)nn1,LYEIQCYUMHLZIT-BGERDNNASA-N
28079
+ rxn:3:62284:17647:120779,CCC(CC)n1nc(-c2cn([C@@H](CC(C)C)C(=O)NC3CC4C(C3)C4(F)F)nn2)cc1C1CCCC1,BEYXAEAMNKQUIY-ZESLNHFBSA-N
28080
+ rxn:3:62284:17647:84513,CCC(CC)n1nc(-c2cn([C@@H](CC(C)C)C(=O)NC3C4CC(F)(F)CC43)nn2)cc1C1CCCC1,IKACRTOIIYRQMA-DBIYMVKWSA-N
28081
+ rxn:3:62284:1911:85714,C=CCN(C)Cc1cn([C@@H](CC(C)C)C(=O)NCC2CCC(F)(F)CO2)nn1,MXKICMNYJGHEIC-DJNXLDHESA-N
28082
+ rxn:3:62284:31814:107063,CC(C)C[C@@H](C(=O)NC1CCCC1(F)F)n1cc(C2(CN(C)C)CC2)nn1,AUUUQTBREGTYSD-MLCCFXAWSA-N
28083
+ rxn:3:62284:31814:120779,CC(C)C[C@@H](C(=O)NC1CC2C(C1)C2(F)F)n1cc(C2(CN(C)C)CC2)nn1,IHDNDTHZPHGEGQ-AUSYRVNMSA-N
28084
+ rxn:3:62284:39618:85714,CC(C)C[C@@H](C(=O)NCC1CCC(F)(F)CO1)n1cc(CN(C)C2CCN(C)CC2)nn1,WKTZKSVAMFMAKV-ANYOKISRSA-N
28085
+ rxn:3:62284:39618:95501,CC(C)C[C@@H](C(=O)NC1CCC1(F)F)n1cc(CN(C)C2CCN(C)CC2)nn1,SEWWUJFNFPRZEI-ZENAZSQFSA-N
28086
+ rxn:3:62284:6149:140411,CCc1c(-c2cn([C@@H](CC(C)C)C(=O)NCC(OC)C3CCC(F)(F)CC3)nn2)cnn1C,VXYGNTUXKVOPKU-BGERDNNASA-N
28087
+ rxn:3:62284:709:140411,CC=Cc1cn([C@@H](CC(C)C)C(=O)NCC(OC)C2CCC(F)(F)CC2)nn1,WVCFOBCEEFJGOZ-ZENAZSQFSA-N
28088
+ rxn:3:62284:8620:68739,CC(C)C[C@@H](C(=O)NCc1ccc(C2CCOCC2)s1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,DWEHNNIATAGWHX-NRFANRHFSA-N
28089
+ rxn:3:62284:8620:69760,CC(C)C[C@@H](C(=O)NC(C)(C)C1CCO1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,MIDYUELWQBPOAA-ATNAJCNCSA-N
28090
+ rxn:3:62466:23188:102705,CO[C@@H](C)[C@H](C)NC(=O)C1CCC(n2cc(CC3(C#N)CC(F)(F)C3)nn2)C2CCC12,VFPLFBUYVAJTJE-JTQDNOHWSA-N
28091
+ rxn:3:62466:23188:118169,CSC(C)C(C)NC(=O)C1CCC(n2cc(CC3(C#N)CC(F)(F)C3)nn2)C2CCC12,MEMHZNZQMDXMFF-UHFFFAOYSA-N
28092
+ rxn:3:62466:23188:86794,CC1(C)[C@@H]2CC[C@]1(C)C(NC(=O)C1CCC(n3cc(CC4(C#N)CC(F)(F)C4)nn3)C3CCC13)C2,QDVKKDMLUVHOIO-ZXVHTPNESA-N
28093
+ rxn:3:62466:27942:69696,CN(C)c1ccncc1-c1cn(C2CCC(C(=O)NC(C)(C)C(F)(F)C3CCCC3)C3CCC32)nn1,WNZSKSTWOWJBHU-UHFFFAOYSA-N
28094
+ rxn:3:62466:29454:70683,COCc1cc(OS(=O)(=O)F)ccc1NC(=O)C1CCC(n2cc(C[N+]34CN5CN(CN(C5)C3)C4)nn2)C2CCC12,RJBBRFIBKKKIMC-UHFFFAOYSA-O
28095
+ rxn:3:62466:3702:83860,CC(C)C1CN(CCc2cn(C3CCC(C(=O)Nc4cccc(OS(=O)(=O)F)c4)C4CCC43)nn2)CCS1,FTJYIYBKQAPPKU-UHFFFAOYSA-N
28096
+ rxn:3:62466:7784:83860,CC1(c2cn(C3CCC(C(=O)Nc4cccc(OS(=O)(=O)F)c4)C4CCC43)nn2)CCCN1CC1CC1,ZCZQAKSSBLTUOZ-UHFFFAOYSA-N
28097
+ rxn:3:62466:8620:104895,CC(C)CCC[C@H](C)NC(=O)C1CCC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C2CCC12,HORKTBFUZSDHCC-PTLIKGBSSA-N
28098
+ rxn:3:62466:8620:137746,CC(NC(=O)C1CCC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C2CCC12)C1CCCC(C)(C)C1,DYSYIMNGGIQMNJ-UHFFFAOYSA-N
28099
+ rxn:3:62466:8620:77799,CC(NC(=O)C1CCC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C2CCC12)C1CCC(C)(C)CC1,ZAGPCMJMUDSSNV-UHFFFAOYSA-N
28100
+ rxn:3:62645:24204:81914,CCSc1ccc(OC)c(NC(=O)C(C)N2CC(Cn3cc(C(C)N4CCC(F)(F)C4)nn3)CC2=O)c1,XIZSBXNFRXACAB-UHFFFAOYSA-N
28101
+ rxn:3:62645:24229:92472,CCC(C)Sc1ccc(OC)c(NC(=O)C(C)N2CC(Cn3cc(C4CCC5C(C4)C5(F)F)nn3)CC2=O)c1,GFHVOJLWUXRVMP-UHFFFAOYSA-N
28102
+ rxn:3:62653:6514:117595,C=C(C)CC(C)(C)c1cn(CC2CC(=O)N(C(C(=O)NC3CCCC(F)(F)CC3)C(C)C)C2)nn1,MZRBEXMSTAREFX-UHFFFAOYSA-N
28103
+ rxn:3:62653:6514:124332,C=C(C)CC(C)(C)c1cn(CC2CC(=O)N(C(C(=O)NC3CCCCC(F)(F)C3)C(C)C)C2)nn1,LIPWEEIFLLJYFG-UHFFFAOYSA-N
28104
+ rxn:3:62653:6514:74875,C=C(C)CC(C)(C)c1cn(CC2CC(=O)N(C(C(=O)NC3CCCCCC3(F)F)C(C)C)C2)nn1,FUOWYFBNPNLPRK-UHFFFAOYSA-N
28105
+ rxn:3:62666:6514:117595,C=C(C)CC(C)(C)c1cn(CC2CC(=O)N(C(C)CC(=O)NC3CCCC(F)(F)CC3)C2)nn1,ANYWWWXYINXWJT-UHFFFAOYSA-N
28106
+ rxn:3:62666:6514:124332,C=C(C)CC(C)(C)c1cn(CC2CC(=O)N(C(C)CC(=O)NC3CCCCC(F)(F)C3)C2)nn1,VCHNPIACDAEDQM-UHFFFAOYSA-N
28107
+ rxn:3:62669:29454:75840,CC(CN1CC(Cn2cc(C[N+]34CN5CN(CN(C5)C3)C4)nn2)CC1=O)C(=O)NCC#Cc1ccsc1,FEWLUVCKSCHAJY-UHFFFAOYSA-O
28108
+ rxn:3:62669:5274:122756,CC(CN1CC(Cn2cc(CSC3=Nc4ccccc4SC3C)nn2)CC1=O)C(=O)NC1CC[Si](C)(C)CC1,RZIUAVLLDDTNGB-UHFFFAOYSA-N
28109
+ rxn:3:62669:5274:126683,CC(CN1CC(Cn2cc(CSC3=Nc4ccccc4SC3C)nn2)CC1=O)C(=O)NC1CSC1,XLDHOCKCNZZGBE-UHFFFAOYSA-N
28110
+ rxn:3:62722:1086:68127,CCC(C(=O)N[C@@H](c1ccoc1)C1CCCC1)N1CC(Cn2cc(CN3CCC(F)(F)CC3)nn2)CC1=O,ORLLXGVWIVTUIM-WVSXHZKHSA-N
28111
+ rxn:3:62722:1754:66805,CCC(C(=O)N[C@H](C)C1CCCOC1)N1CC(Cn2cc(CSc3ccc(F)c(F)c3)nn2)CC1=O,CXENZOPYQCWQAT-XTIFALICSA-N
28112
+ rxn:3:62722:5274:116133,CCC(C(=O)NC(C)C1(OC)CCOCC1)N1CC(Cn2cc(CSC3=Nc4ccccc4SC3C)nn2)CC1=O,QURGBRSOIPXHAR-UHFFFAOYSA-N
28113
+ rxn:3:62722:5274:69871,CCC(C(=O)NC(C)CC1CCC(F)(F)CC1)N1CC(Cn2cc(CSC3=Nc4ccccc4SC3C)nn2)CC1=O,ZNONPINVWVZATO-UHFFFAOYSA-N
28114
+ rxn:3:62722:5274:80042,CCC(C(=O)NCC1(F)COCCOC1)N1CC(Cn2cc(CSC3=Nc4ccccc4SC3C)nn2)CC1=O,UPXFQYDKPYBRME-UHFFFAOYSA-N
28115
+ rxn:3:62722:6514:124332,C=C(C)CC(C)(C)c1cn(CC2CC(=O)N(C(CC)C(=O)NC3CCCCC(F)(F)C3)C2)nn1,DBFHYFJIGGRVFV-UHFFFAOYSA-N
28116
+ rxn:3:62722:709:115749,CC=Cc1cn(CC2CC(=O)N(C(CC)C(=O)N[C@H](CC)C3CC(F)(F)CCO3)C2)nn1,KUNLEHXYENSORF-AGRCYTFUSA-N
28117
+ rxn:3:62722:8781:115749,C=CCc1cn(CC2CC(=O)N(C(CC)C(=O)N[C@H](CC)C3CC(F)(F)CCO3)C2)nn1,XPEHXMSSEBSJNV-AGRCYTFUSA-N
28118
+ rxn:3:62737:27770:81710,CC[C@@H](C(=O)NC(c1ccccc1OC)C1CCCO1)N1CC(Cn2cc(-c3nc(C(F)(F)F)nc4c3CCCC4)nn2)CC1=O,GUIPWNQVUJLYNW-LNJRRRJYSA-N
28119
+ rxn:3:62737:27771:81710,CC[C@@H](C(=O)NC(c1ccccc1OC)C1CCCO1)N1CC(Cn2cc(-c3nc(C(F)(F)F)nc4c3CCC4)nn2)CC1=O,ZPEZFHHZNNMTNZ-BBGHSPPSSA-N
28120
+ rxn:3:62737:5274:115147,CC[C@@H](C(=O)NC(C)(C)C1CCC(F)(F)CC1)N1CC(Cn2cc(CSC3=Nc4ccccc4SC3C)nn2)CC1=O,QFZOCWOFZXPZFA-IMQCZEGASA-N
28121
+ rxn:3:62737:6514:117595,C=C(C)CC(C)(C)c1cn(CC2CC(=O)N([C@@H](CC)C(=O)NC3CCCC(F)(F)CC3)C2)nn1,NWXNXEJYCLUITJ-MHJFOBGBSA-N
28122
+ rxn:3:62781:29454:124620,COC[C@@]1(NC(=O)C(C2CC2)N2CC(Cn3cc(C[N+]45CN6CN(CN(C6)C4)C5)nn3)CC2=O)C[C@@H]2CC[C@H]1C2,IWGXLTOCKDLNMT-ROEDLHALSA-O
28123
+ rxn:3:62781:35819:126770,CC(C)=Cc1cc(C(F)(F)F)cnc1-c1cn(CC2CC(=O)N(C(C(=O)NC3COCCOC3)C3CC3)C2)nn1,UEMJHNIDCAQGMY-UHFFFAOYSA-N
28124
+ rxn:3:62781:35819:96838,CC(C)=Cc1cc(C(F)(F)F)cnc1-c1cn(CC2CC(=O)N(C(C(=O)NC3COCOC3)C3CC3)C2)nn1,WRYBKCDFMRUWNE-UHFFFAOYSA-N
28125
+ rxn:3:62781:5463:81914,CCSc1ccc(OC)c(NC(=O)C(C2CC2)N2CC(Cn3cc(C4CC5(C4)CC(F)(F)C5)nn3)CC2=O)c1,MERKXFRRRUADDO-UHFFFAOYSA-N
28126
+ rxn:3:62781:6514:128859,C=C(C)CC(C)(C)c1cn(CC2CC(=O)N(C(C(=O)NC3CC(F)(F)C3)C3CC3)C2)nn1,QOIKKYOJUAZEAN-UHFFFAOYSA-N
28127
+ rxn:3:62781:6514:82060,C=C(C)CC(C)(C)c1cn(CC2CC(=O)N(C(C(=O)NOC3CCCC(F)(F)CC3)C3CC3)C2)nn1,NOGKJSSTIGYNMG-UHFFFAOYSA-N
28128
+ rxn:3:62781:6514:85433,C=C(C)CC(C)(C)c1cn(CC2CC(=O)N(C(C(=O)NC(F)(F)CC)C3CC3)C2)nn1,YOKXYBQETWRUGS-UHFFFAOYSA-N
28129
+ rxn:3:62782:1086:67128,CC[C@H](NC(=O)C(C1CCCC1)N1CC(Cn2cc(CN3CCC(F)(F)CC3)nn2)CC1=O)c1cccc2c1OCO2,WSPSVJGSGGXROX-OTBAGVBSSA-N
28130
+ rxn:3:62782:1890:69578,CSc1nccc(-c2cn(CC3CC(=O)N(C(C(=O)NCC4C5CCC(F)(F)C54)C4CCCC4)C3)nn2)n1,PEZMIGLYAXYIEQ-UHFFFAOYSA-N
28131
+ rxn:3:62782:2503:68779,CSc1cn(CC2CC(=O)N(C(C(=O)NCCC3C(c4sccc4C)C3(F)F)C3CCCC3)C2)nn1,GQRBZCDWWMYHES-UHFFFAOYSA-N
28132
+ rxn:3:62782:5274:67280,CC1Sc2ccccc2N=C1SCc1cn(CC2CC(=O)N(C(C(=O)NC3CCC(F)(F)CC3F)C3CCCC3)C2)nn1,WQXSZUKFTNCRGH-UHFFFAOYSA-N
28133
+ rxn:3:62782:6550:85433,C=CCC(C)(C)c1cn(CC2CC(=O)N(C(C(=O)NC(F)(F)CC)C3CCCC3)C2)nn1,BAVUFFPZTLXIRM-UHFFFAOYSA-N
28134
+ rxn:3:62782:8716:81914,CCSc1ccc(OC)c(NC(=O)C(C2CCCC2)N2CC(Cn3cc(C4CC4(F)F)nn3)CC2=O)c1,BNDWYFGIZKFFRM-UHFFFAOYSA-N
28135
+ rxn:3:62784:1881:69509,CCOC1(CNC(=O)C(C2CCCCC2)N2CC(Cn3cc(-c4cnc5scnc5c4)nn3)CC2=O)CCC(F)(F)CC1,BNHCPPICJXNTSE-UHFFFAOYSA-N
28136
+ rxn:3:62784:6706:124541,N#Cc1c2c(nn1Cc1cn(CC3CC(=O)N(C(C(=O)NCC(F)(F)c4ccsc4)C4CCCCC4)C3)nn1)CCC2,DLUJBNOGACUDPG-UHFFFAOYSA-N
28137
+ rxn:3:62784:8645:69859,N#Cc1ccc(-c2cn(CC3CC(=O)N(C(C(=O)N[C@H]4CC[Se]C4)C4CCCCC4)C3)nn2)cc1C(F)(F)F,NNYHAWOULYGOAV-TUHXZXAOSA-N
28138
+ rxn:3:62784:9981:66627,CC1(C)CCC(F)(F)CC1NC(=O)C(C1CCCCC1)N1CC(Cn2cc(CSc3nc(-c4ccccn4)cs3)nn2)CC1=O,DOCLZTGCOQIRGM-UHFFFAOYSA-N
28139
+ rxn:3:62824:14351:120272,N#CC12CC(c3cn(CC4CC(=O)N([C@@H](C(=O)NCc5ccc[se]5)C5=CCC=CC5)C4)nn3)(C1)C2,XSHBUSYIIGGJGB-RNYFUPNPSA-N
28140
+ rxn:3:62824:24201:129658,CC(c1cn(CC2CC(=O)N([C@@H](C(=O)N[Si](C)(C)C(C)C)C3=CCC=CC3)C2)nn1)N1CC(F)(F)C1,YDRWUJMBZMECFL-MTNXOHHFSA-N
28141
+ rxn:3:62824:28437:105952,CC(Sc1nncs1)c1cn(CC2CC(=O)N([C@@H](C(=O)NCC34CCC(F)(CO3)C4)C3=CCC=CC3)C2)nn1,GZXRYHJTPZPJPG-XZVDWAEUSA-N
28142
+ rxn:3:62824:29454:104944,O=C(NC12CC(F)(C1)C2)[C@@H](C1=CCC=CC1)N1CC(Cn2cc(C[N+]34CN5CN(CN(C5)C3)C4)nn2)CC1=O,KEBPKMYKVCEWEZ-VNOXZUNUSA-O
28143
+ rxn:3:62824:29454:105340,O=C(NCCS(=O)(=O)F)[C@@H](C1=CCC=CC1)N1CC(Cn2cc(C[N+]34CN5CN(CN(C5)C3)C4)nn2)CC1=O,MZSZXICURBJQAY-LEQGEALCSA-O
28144
+ rxn:3:62824:29454:81112,O=C(NC[C@H]1CC(F)(F)CO1)[C@@H](C1=CCC=CC1)N1CC(Cn2cc(C[N+]34CN5CN(CN(C5)C3)C4)nn2)CC1=O,LUKIIMMHQTVCSZ-ALRSMIOZSA-O
28145
+ rxn:3:62824:29454:81196,O=C(NCC1CC(F)(F)CO1)[C@@H](C1=CCC=CC1)N1CC(Cn2cc(C[N+]34CN5CN(CN(C5)C3)C4)nn2)CC1=O,LUKIIMMHQTVCSZ-BNVTUTKDSA-O
28146
+ rxn:3:62824:29454:86265,COC1(CNC(=O)[C@@H](C2=CCC=CC2)N2CC(Cn3cc(C[N+]45CN6CN(CN(C6)C4)C5)nn3)CC2=O)CCCS(=O)(=O)C1,ZJPMDRKNGYYFNC-IPEXIJNSSA-O
28147
+ rxn:3:62828:29454:124620,COC[C@@]1(NC(=O)[C@H](C2CC2)N2CC(Cn3cc(C[N+]45CN6CN(CN(C6)C4)C5)nn3)CC2=O)C[C@@H]2CC[C@H]1C2,IWGXLTOCKDLNMT-YBXKUQHUSA-O
28148
+ rxn:3:62828:29454:163877,O=C(Nc1scc2c1c(=O)oc1ccccc12)[C@H](C1CC1)N1CC(Cn2cc(C[N+]34CN5CN(CN(C5)C3)C4)nn2)CC1=O,FECVVALZMPQHNF-NZVRHLSZSA-O
28149
+ rxn:3:63963:29454:129999,O=C1CC(Cn2cc(C[N+]34CN5CN(CN(C5)C3)C4)nn2)CN1C1(C(=O)Nc2ccccc2OS(=O)(=O)F)CCCC1,CQIWVQFMYHBFBN-UHFFFAOYSA-O
28150
+ rxn:3:65003:39498:81914,CCSc1ccc(OC)c(NC(=O)c2cncnc2N2CC(Cn3cc(C4CCCC(C(F)(F)F)C4)nn3)CC2=O)c1,PJPNKVGRVRPIEF-UHFFFAOYSA-N
28151
+ rxn:3:65364:35117:68267,C=C(C)c1cn(CC2CC(=O)N(c3cccnc3C(=O)NC3(CCOC)CCC(F)(F)CC3)C2)nn1,SJTZYNVISFRYNY-UHFFFAOYSA-N
28152
+ rxn:3:65512:5477:102725,COCC1(CNC(=O)c2cnc(N3CC(Cn4cc(-c5cnn(C6CC6(F)F)c5)nn4)CC3=O)o2)COC1,IYDADZPSCSPTEZ-UHFFFAOYSA-N
28153
+ rxn:3:7192:59852:101562,CC1(CNC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(-c5cnn(CCC(F)(F)F)c5)nn4)C3)CCO2)CS(=O)(=O)CCO1,TUILQWHUERFLEM-ZWVKMTODSA-N
28154
+ rxn:3:8620:49937:105296,CSC1CC(NC(=O)c2[nH]ncc2C2C(Cn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)C2(F)F)C1,CHZPSRVKSHWMHT-UHFFFAOYSA-N
28155
+ rxn:3:8620:49937:133320,CSCCC1CC(NC(=O)c2[nH]ncc2C2C(Cn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)C2(F)F)C1,HCOAPFAUDVDXTB-UHFFFAOYSA-N
28156
+ rxn:3:8620:49937:70492,CSCC1CCC(NC(=O)c2[nH]ncc2C2C(Cn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)C2(F)F)CC1,LWSBFKIGOCIQAE-UHFFFAOYSA-N
28157
+ rxn:3:8620:49937:70705,CC(NC(=O)c1[nH]ncc1C1C(Cn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1(F)F)C1CCCC1,KMKSFBYBMUIMLL-UHFFFAOYSA-N
28158
+ rxn:3:8620:49937:76588,CSC1CCC(NC(=O)c2[nH]ncc2C2C(Cn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)C2(F)F)CC1,KSHXFDSSJNWTGA-UHFFFAOYSA-N
28159
+ rxn:3:8620:49937:88799,CCC1CCC(NC(=O)c2[nH]ncc2C2C(Cn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)C2(F)F)CC1,BQNSMHPYCVLZCM-UHFFFAOYSA-N
28160
+ rxn:3:8620:49937:93942,CC(NC(=O)c1[nH]ncc1C1C(Cn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1(F)F)C1CCC1,RQSJNJSNGISNRI-UHFFFAOYSA-N
28161
+ rxn:3:8654:59852:117699,CSC1(c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCCCCS(=O)(=O)F)C4)C3)nn2)CC1,WSWOCIJVNSSKKR-OWZOALSMSA-N
28162
+ rxn:3:8781:59852:113259,C=CCc1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NCC(OC)c4cccs4)C3)C2)nn1,ZSGUAVIKRZNHAT-IDGBJLRDSA-N