Molecule_ID,SMILES,InChI_Key
00107DA52DAF53F7_58520FFB6A8B3E77_6035_UN,O(C1CC2CC1C3CC23)C4=CC(=CC(=C4)C(F)(F)F)OC,WGINUMPOFIAACD-UHFFFAOYSA-N
019DFBC36C7DA190_6ABFF0E744417867_6039_UN,CCOC3CC(OCC2COC1(CCOCC1)O2)C34CCOCC4,PVSSQCLUPRBNHD-UHFFFAOYSA-N
02FBB62F62E65E0B_E0B34548709E38A7_6026_UN,C[N]2C1=C(C=CC=C1)C3=C2C=CC(=C3)[S](=O)(=O)NCC45CCC(CC4)(C(F)(F)F)C5,MPRZIQKZOOEZSV-UHFFFAOYSA-N
07A63C09C7AF8E46_5396DB5538648D71_6039_UN,CC4(C)COC3(C[C@@H]2CC(OCC1CCC(C)CO1)C[C@@H]2C3)OC4,PHIVTKCENYVYDY-FUDRRUEFSA-N
07BB4E36DF1D1113_6FE4BDEE9904A696_6039_UN,CC3(C)C(OCC2COC1(CCCC1)O2)C4CCOC34,BJAAJFXPDNINMC-UHFFFAOYSA-N
085BCCF4E59AA56A_E77CBD981F416432_6029_UN,N(CC1=C(C=CC=C1)C2=CC=C(C=C2)C[N]3C=CN=C3)[S](C4=CC(=C(SCC)C=C4)Cl)(=O)=O,KRNDOWOMTBBNPG-UHFFFAOYSA-N
08CBC86F8E8D4965_A5D4E04D26C676E5_6041_UN,FC2=C1C(=C[NH]C1=CC=C2)NCC3N(C)CC4(CC3)CCC4,DFIWSCOOGRHLKX-UHFFFAOYSA-N
093514DD9441F5A2_E710BBAD24AE84A4_7022_UN,C(=CC1=CC(=CC(=C1)F)F)NCC23CCC(CC2)CO3,MEYWLDYPWSCECH-UHFFFAOYSA-N
0C07E4C5B0C04E40_9E3909CE97D37E72_7019_UN,C(C12CCC(CC1)CC2)=CC3=C(C=C(F)C=C3)C4CC4,PXVWVKLYLASULL-UHFFFAOYSA-N
0D1D961B6B911B1D_493F68395FEC8A5E_7022_UN,C2(=C(C=C1C=CC=CC1=C2)Cl)NC4[C@H]3CCCO[C@H]3C4,IQNXDAFXDZZJPO-OJKDSEEBSA-N
0E56D624F0F3B485_A4ED7B0757318CC2_6039_UN,CC(C)C1COCCC1OCC3COC2(CCCC2)O3,CYYNBDDYKFFUNA-UHFFFAOYSA-N
106891CA0690C89A_0D3F87CF65088CD7_6039_UN,O(C1CCOC(C1)C2CCOCC2)CC3CCC(C)O3,MLJIJYJXFQVNRJ-UHFFFAOYSA-N
120D12979E23A3FD_7B3761886B420628_6027_UN,COCCOC1=C(C=CC(=C1)C)CN[S](=O)(=O)C2=C(C=CC(=C2)N=[N]#N)Cl,FDQAZNQZXZBCCB-UHFFFAOYSA-N
14F5030075C91EB5_D92D1F8DA2BF700F_6041_UN,C1(=CN=C(S1)C2OCCO2)N[C@@H]3CCN(C)[C@H]3C4=CC=C(C=C4)F,VVIVANWSKPCSRJ-HIFRSBDPSA-N
1681E742A68FBAF0_EECCC8B3A985F767_6003_UN,O(C1=C(C2=C(C=C1)[NH]C=C2)[N](=O)=O)C3=CC=C4C(=C3)OCCNC4=O,IOJGPWVCZCVZHS-UHFFFAOYSA-N
16E29FB39954D80D_28DECDD1F8CE9798_6039_UN,CSC3CCCC(OCCC2COC1(CCCC1)O2)C3,WDVXJRPIEWCALP-UHFFFAOYSA-N
182A9625BDD781BC_0C346D6B87A63088_6028_UN,N(CC12CCC(CC1)(C(F)(F)F)C2)[S](C4=NC3=C(C=CC=C3)[N]4CCC5=CC=CC=C5)(=O)=O,FKJUYWSQKUQXST-UHFFFAOYSA-N
1AF3BCF422797E52_ADE7B4EAA66D7454_6039_UN,CC3CC(OCC2COC1(CCOCC1)O2)CC(C)O3,RHBWBUUCHMOTLO-UHFFFAOYSA-N
1C8E6CE9701BBA22_2AA58B5EE17A7B74_6041_UN,C2(=C1CCCCCC1=NC=N2)N[C@@H]3CCN(C)[C@H]3C4=CC=C(C=C4)F,RJPUWYOLFVUNOI-MOPGFXCFSA-N
1DB8B4C6C47DE7F3_2FA442F91EB558A8_6041_UN,CC1=CC(=C(C#N)S1)NC2=C(C)C=CC(=C2C)[N](=O)=O,OVUGLEHEYFVCBC-UHFFFAOYSA-N
1E1C5AA2D45A0679_46DE77D0130A3ECB_6026_UN,CN1C(=O)C3=C2C1=CC=C(C2=CC=C3)[S](=O)(=O)NCC45CCC(CC4)(C(F)(F)F)CC5,ZJSQZCVJVZPCLM-UHFFFAOYSA-N
214E8FB7D3D4115B_841B4303EA860210_7022_UN,C2(=C1OC=CC1=CC=C2F)N[C@H]4[C@H]3CCCCC[C@H]3C4,YEUVBPNDRCQVPP-KCQAQPDRSA-N
224462DABAAF2AFB_238418963A4AB7F2_6035_UN,CON(C)CC(OC1=C(C=C2C(=C1)C=CC=N2)Br)C[N]3C=C(N)C=N3,HDQKDKVWLPAUCR-UHFFFAOYSA-N
2798CD921A7E0765_4A8A1A92A1DC9E74_6039_UN,CCOC2CC(OCC1CCC(C)CO1)C23CCOCC3,KSCIBLWSVQTYRV-UHFFFAOYSA-N
295A54C4ACFA5B62_16899A785F9BDB6C_6038_UN,N(CC1=NC(=CS1)C2=C(C=CC=C2)F)C(C3=C(N(C)CC=C)C=CC(=C3)[S](=O)(=O)N)=O,ATRAIVSWYMIZMK-UHFFFAOYSA-N
297386FCD9FAECD3_A8EAAC053E08B327_6041_DP,C1(=N[N](C=C1)CC2=CC=CC=C2)NCC3(CNC3)COCC[Si](C)(C)C,TZOUACFAOJSUAE-UHFFFAOYSA-N
297386FCD9FAECD3_EC69FC558EF1347A_6041_DP,C1(=N[N](C=C1)CC2=CC=CC=C2)NCC3(CNC3)COCC[Si](C)(C)C,TZOUACFAOJSUAE-UHFFFAOYSA-N
29C5C89E8589B9C5_91BE69FB369669A9_6028_UN,N(CC12CC(C1)(C(F)(F)F)C2)[S](C4=NC=C(C3=CC=CC=C3)[N]4C5=C(C=CC=C5)Cl)(=O)=O,XNKCLQLONBZGIM-UHFFFAOYSA-N
2A9FFA20BAAB6529_6EB498AC5487E242_6035_UN,CON(C)CC(OC1=C(C2=C(C=C1)C=CC=N2)Br)C[N]3C=C(N)C=N3,KSFXYAYDXDNTAI-UHFFFAOYSA-N
2B36D2CCFA514BCE_021F8ABBDDE97F94_6041_UN,FC2=C1C(=C[NH]C1=CC=C2)NCC3N(C)CC4(CC3)CC4,TWYVKVOXNOPGPY-UHFFFAOYSA-N
2BDDDCDC7D73F97F_62378744D923520A_6041_UN,CON(C)[S](=O)(=O)C1=C(C=CC(=C1)[N](=O)=O)NCC3=C([N]2C=CN=C2C)C=CC(=C3)F,VTKKCCJCRFQIBB-UHFFFAOYSA-N
2D6E483FCFDFD254_06DA886EE4D85E8D_6035_UN,CON(C)CC(OC1=C2C(=C(C=C1)F)C=CC=N2)C[N]3C=C(N)C=N3,SEWZRUOIQSRDEB-UHFFFAOYSA-N
2DCE542B92ADBE93_781F34BFCA30DC5F_7019_UN,C(C12CCC(CC1)CC2)=C[C@@H]3C[C@H]3C4=CC=C(F)C=C4,HBDIKTGWMYVYML-WHFFVUSVSA-N
2FFDAB2FC0E21EE1_05ADE0B19AB9148C_7022_UN,COC1=CC(=C(C=C1)Cl)NC[C@H]2C3CCC([C@@H]2C(F)(F)F)CC3,CCKARXBQUKZOLX-IUNQETHBSA-N
33247EF5B68D0ACE_F446425413AA1F38_7022_UN,COC1=CC=C(C=C1)NC[C@H]2C3CCC([C@@H]2C(F)(F)F)CC3,PNLYSCKKAVUIPG-INCPQMAJSA-N
340DFADB77141BA6_B44BC74D74A60A4E_6039_UN,CCOC3CC(OCCC2COC1(CCCC1)O2)C34CCOCC4,CWEZNPRKMOKOFW-UHFFFAOYSA-N
342BB56E02677CD3_0E80A8796CE55688_6039_UN,CC3CCC(OCC2COC1(CCOCC1)O2)CC3C,VVVRODMHQMKZJL-UHFFFAOYSA-N
3477DA4FCE0D3637_461080D13B7CE31C_6038_UN,N(C1=C(C=CC=C1)[As](=O)(O)O)C(C2=C([S](NCCCN(C)C)(=O)=O)C=CS2)=O,VGXGNJUMCIGSJK-UHFFFAOYSA-N
34D07F40BF468835_223ECC023D86ED8D_6038_UN,COC1=CC=C(C=C1)C3=NOC(CNC(=O)CC2=CC=C(S2)[S](=O)(=O)NCC=C)C3,ATFYBRBIEWRTOR-UHFFFAOYSA-N
35D0511989D94E65_DE7972CF73B5F8D9_7022_UN,C2(=C1C=CC=CC1=C(C=C2)Cl)N[C@H]4[C@H]3CCCO[C@H]3C4,DCIPAHMMHHHCHX-XYPHTWIQSA-N
360FCC3C5BC5FA5F_39FC0200C06DE93D_6039_UN,CCOC2CC(OCC1CCOCO1)C23CCOCC3,QYFNUOOAUQQUPD-UHFFFAOYSA-N
36C6C06687047BBD_71FE486821E50378_7022_DP,C(=CC1=CC(=CC(=C1)F)F)NC[C@@H]2CNC[C@H]2C3=CN=C[N]3C,QDAPCPXMGIIQBW-CZUORRHYSA-N
38F15B4BD0882002_E4B7FA3DE12F90DE_7019_UN,CC34CCC(C=C[C@@H]1C[C@H]1C2=CC=C(F)C=C2)(CC3)CO4,SPYABOXPKZRDFA-SVUBNXHSSA-N
391803240CA56637_0BBF6608EF64BCDF_6027_UN,COCCOC1=CC(=C(C=C1)N[S](=O)(=O)C2=C(C=CC(=C2)N=[N]#N)Cl)C,KYVXVEQMADCRFS-UHFFFAOYSA-N
391803240CA56637_0BBF6608EF64BCDF_7015_UN,COCCOC1=CC(=C(C=C1)N[S](=O)(=O)C2=C(C=CC(=C2)N=[N]#N)Cl)C,KYVXVEQMADCRFS-UHFFFAOYSA-N
39F3CC685B893002_7BEBA8680F8FDC20_6028_UN,N(CC12CC(C1)(C(F)(F)F)C2)[S](C3=NN=C([N]3C4=C(C)N(N(C4=O)C5=CC=CC=C5)C)C6=C(C=CC=C6)Br)(=O)=O,KFZIPZSFVMZBCY-UHFFFAOYSA-N
3BF271E414E7E70F_6952101E04665040_6026_UN,COCC[N]1C=C(C=N1)[S](=O)(=O)N(CC2=CC=C(Cl)S2)CC=C,WXTKCPUQQNVGRD-UHFFFAOYSA-N
3C6AE423A6CFDE25_36A92599599EE5DF_7022_UN,C2(=C1OCCC1=CC=C2)NC3=CC=CC(=C3)N=[S](C)(=O)C,FHCPPTVDGVALEF-UHFFFAOYSA-N
3FEC13E59CA2A678_BECF152A5635ED35_6029_UN,C[N]1C3=C(N=C1CCCN[S](C2=C(C=CC(=C2)C(OC)OC)F)(=O)=O)C=C(C=C3)F,FXGSANDJOHYEMB-UHFFFAOYSA-N
407D1D9F5BECB806_AF87DF1CD39EEAE0_6041_UN,C1(=CC2=C(C=C1)C(=O)NNC2=O)NC4=C(SC)C=C3OCCOC3=C4,FEKZESOACYXNFJ-UHFFFAOYSA-N
435BCEBA6A94B47D_5A8125A4BABCBA3D_6041_UN,FC2=C1C=C[NH]C1=CC=C2NCC3N(C)CC4(CC3)CC4,DJRPKJSPGFKVAU-UHFFFAOYSA-N
46BB7C94AA1BE207_6022CB5C5E3774FE_6004_UN,C1(=CC2=C(C=C1)CCNC2=O)C3=CN=C(C=C3)[N](=O)=O,FCZCNISNZPZFDT-UHFFFAOYSA-N
47639EC22508D83F_BA47F9984DA1A7D5_6028_UN,N(CC1=C(C=CC=C1)C2=CC=C(C=C2)C[N]3C=CN=C3)[S](C4=NC=C([N]4CC(F)(F)F)C5=CC=CC=C5)(=O)=O,QGKPNIMGYADQND-UHFFFAOYSA-N
47951657DE8B5D41_14709F173DC7206B_7022_UN,CC1=CC(=CS1)NC[C@H]2C3CCC([C@@H]2C(F)(F)F)CC3,LKWXKADFQHFGAC-OQSWDALSSA-N
490027EE73B6B88C_61FA814C9FFB614E_7022_UN,C(=CC1=CC(=CC(=C1)F)F)NC[C@@H]2OCCN(C)[C@H]2C3=C[N](N=C3)C,WYHCKRMVNXZLHZ-ROUUACIJSA-N
4A1F33A2CD45AEB0_ECE579253FEAEBCA_6028_UN,N(CC12CC(C1)(C(F)(F)F)C2)[S](C3=NN=C([N]3C4=C(C)N(N(C4=O)C5=CC=CC=C5)C)C6=C(C=CC=C6)Cl)(=O)=O,GQXRRAUSPILTJA-UHFFFAOYSA-N
4A36DC2FD9BC0F6F_488AB5E58234C800_7019_UN,C([C@@H]1C[C@H]2C[C@@H]1[C@@H]3O[C@H]23)=CC4=CC(=C(C=C4)C5CC5)C,TZZKZAZJYDSDHN-QDSNELGPSA-N
4B3843A8686E9305_45814EE2EC3E6AB3_6039_UN,CC4(C)COC3(C[C@@H]2CC(OCC1CCO1)C[C@@H]2C3)OC4,KQUXNASMMLKUAV-DGKWVBSXSA-N
4C619527E468CA87_7B1D0B70A84988C0_6027_UN,COCCOC1=C(C=CC(=C1)C)N[S](=O)(=O)C2=C(C=CC(=C2)N=[N]#N)Cl,RWKAJNAQQNWBKX-UHFFFAOYSA-N
4C619527E468CA87_7B1D0B70A84988C0_7015_UN,COCCOC1=C(C=CC(=C1)C)N[S](=O)(=O)C2=C(C=CC(=C2)N=[N]#N)Cl,RWKAJNAQQNWBKX-UHFFFAOYSA-N
4C9697A319CAA4A3_15A4A609A186412C_6034_UN,O=[N](=O)C1=CC2=C(C=C1)N(C(=N2)N3CCNCCC3)CC45CCC(CC4)(C(F)(F)F)CC5,XTGSGUVARLUDMN-UHFFFAOYSA-N
4C9FB9119B0E474D_ABEB7ADE0EB681BE_6039_UN,O(CC1C2CCC#CCCC12)CC3=NO[C@@H]4COC[C@H]34,SCFLOUYYDSDOBG-YXIDQGNSSA-N
525EAFFE850F8A5D_B1CF1BDE5CFFEDDB_6039_UN,CC(OCCC2COC1(CCCC1)O2)C3CCOCC3,FFHRYTKMRXMOJM-UHFFFAOYSA-N
53EDC1656829C872_48C10B560DC61FFF_7022_UN,C(=CC1=CC(=CC(=C1)F)F)NC[C@@H]2CCCN(C)[C@H]2C3=C[N](N=C3)C,JWRHMZMUFUUVIH-HNAYVOBHSA-N
54261E2E933EC486_76BF45FD0CC24094_6041_UN,C1(=CC2=C(C=C1)NC(=O)NC2=O)NC4=C(C=C3OCCCOC3=C4)S,XSZGPAJOALYLIT-UHFFFAOYSA-N
56E93D938A195101_3D566F19BF712A95_6038_UN,CCCC(NC(C1=C(N(C)CC=C)C=CC(=C1)[S](=O)(=O)N)=O)C(=O)NC2=NC=CS2,SOYFXSHTNYDSJO-UHFFFAOYSA-N
58E21E9FBFE6679B_B4E2BDCF5B2F10AE_6028_UN,COC(CN[S](C2=NC=C(C1=CC=C(C=C1)Cl)[N]2CC3=CC=CC=C3)(=O)=O)(OC)C4=CC(=CN=C4)Br,WWUDGJUPVATSAR-UHFFFAOYSA-N
5A9D31F9FC200F09_FEEA80780D6D164C_6041_UN,CN1CCN(CC1)C5=C2C=CC=CC2=NC3=C(C=C(C=C3)NCC(N(C)C)C4=C(C=CC=C4F)F)N5,LEEMUGQOHZFXSN-UHFFFAOYSA-N
5AA8DF2497F05CC8_45721A7A69837F8B_6041_UN,C1(=CC2=C(C=C1)C(=O)NNC2=O)NC4=C(C=C3OCCCOC3=C4)S,NGCPZRJUSQDSPS-UHFFFAOYSA-N
5ACDB886ACB811EF_BD4DA3C8F3ECB353_6041_UN,FC1=CC4=C(C(=C1)NC2CN(C)C3(C2)CCCC3)OC=C4,KLJQRVUOVXGRTP-UHFFFAOYSA-N
5AEBDD97247DB70A_3942DD3A6BAB43CF_6003_UN,CC3=CN1C(=NCC(C1)OC2=CC(=C(C(=C2)[N](=O)=O)C#N)Cl)C=C3,LWZQVNJVXDTAAE-UHFFFAOYSA-N
5CECDF4A04CC4399_9C35881B86C8E052_6039_UN,CCOC3CCCC(OCC2COC1(CCOCC1)O2)C3,XNPQOQNNQVWAHF-UHFFFAOYSA-N
5ECC87C45C3E2B80_0860A729250CD0B9_7022_UN,CC1=CC(=C(C=C1)F)NC2C3CC4CC2CC(C3)(F)C4,UYMGDANPKUCPCC-UHFFFAOYSA-N
5FB47C8AEE75CFC4_0609992EFB4CFE4F_6043_UN,C1(=CC2=C(N=C1)[NH]C=C2C#N)N[S](C4=CC3=C(C=CC(=C3)OC)CC4)(=O)=O,RZKPRHGXAMMRPP-UHFFFAOYSA-N
61ACAB9EC2555862_CC68CDD424FCE853_7022_UN,C1(=CC2=C(N=C1)C(=CC=C2)F)N[C@H]4[C@H]3CCCCCC[C@H]3C4,ZYRMJFWOLOSCAP-QANKJYHBSA-N
62B13037410B11D1_CF6D7053B0ADA68B_6041_UN,FC1=C(N=CC=C1)[N]2C=C(C=N2)NC4C[C@H]3CCC[C@H](N3C)C4,ITOPPPLJWBRFSJ-LQDVMPOASA-N
63C90E6DB5589E21_D0D8BF810800ACA0_7022_UN,CC1=C(C=CC=C1)NC[C@H]2C3CCC([C@@H]2C(F)(F)F)CC3,XZGFNNIVFHOIFL-UJJWPFCGSA-N
64EB3876A58299E3_236537579B2DB186_7019_UN,C(C1CCCC=CCC1)=CC3=CC(=C2OCCCOC2=C3)Cl,JUCJZNWOGHCLDZ-UHFFFAOYSA-N
6B41AA32179EBB75_7F2C67207A855B1E_6041_UN,C1(=CC2=C(C=C1)ONC2=O)NC3CCOC4=C3C=C(SC)C=C4,RDTPVFYFVKJWNY-UHFFFAOYSA-N
6BA96D0D6B683B83_6B699D11175AA78F_6035_UN,CC3=CN1C(=NCC(C1)OC2=CC=C(N=[S](C)(=O)C)C=C2)C=C3,UETMYAQUJMSDIX-UHFFFAOYSA-N
6D3A15B4396F053F_2C240D5BCB46DAF5_7019_UN,C(C1CCCC=CCC1)=CC2=CC(=CC3=C2OCCC3)Cl,UVEDNYWAVWHCQZ-UHFFFAOYSA-N
6E815B57F5CCAF06_268FC13BC7FB902A_7022_UN,C2(=C(C=C1C=CC=CC1=C2)Cl)N[C@H]4[C@H]3CCCO[C@H]3C4,IQNXDAFXDZZJPO-UNEWFSDZSA-N
6EE8AF8C727DE1F9_9E46A2D71A0D5BD8_6038_UN,N(CCCCC1=NC=CS1)C(C2=C(N(C)CC=C)C=CC(=C2)[S](=O)(=O)N)=O,ULSQGDUHCODSOD-UHFFFAOYSA-N
7081AF1F895F263F_BF367569E861E8E1_6041_UN,CON(C)[S](=O)(=O)C1=C(C=CC(=C1)[N](=O)=O)NCC2=C(C=CC=C2)C3=CC=C(C=C3)C[N]4C=CN=C4,MGSYVGHQKSXEAQ-UHFFFAOYSA-N
7182E15CC0A11F82_AB64D45E8C1D7658_7019_UN,C(C1CCCC=CCC1)=CC3=CC2=C(C=CC(=C2)Cl)OC3,PLCLYMILABTJHQ-UHFFFAOYSA-N
71CC6003E731AC8C_6935DB7D3DF94BD8_7019_UN,C(C2=CC(=C1OCOC1=C2)C3CC3)=CC5=C4OCCC4=CC(=C5)Cl,GYWZREOASPVSRY-UHFFFAOYSA-N
72B7BA72260C91A1_68B5AF23BE610E57_6035_UN,CON(C)CC(OC1=C2C(=CC=C1Cl)C=CC=N2)C[N]3C=C(N)C=N3,AGCOYVZFGIPQQI-UHFFFAOYSA-N
77540FACB57986D3_F62AFA7BC829E5B1_6039_UN,CSC3CCCC(OCC2COC1(CCOCC1)O2)C3,AKOCSUCSULTRRP-UHFFFAOYSA-N
777E774FF26338BE_62B059D224549593_6041_UN,FC1=C(C=CC=C1NCC3=C(OC2=CC=CC(=C2)[S](C)(=O)=O)N=CC=C3)N=[N]#N,YSTGGOOHUFNSDW-UHFFFAOYSA-N
782693F953E0A3ED_97CA89FEBC9630F4_7019_UN,CN1C(CCCC1)CC=CC3=NO[C@@H]4[C@H]2CC[C@H](C2)[C@H]34,VCVWWFCHVFVCEX-JLBFQVPTSA-N
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EB1618052A93F182_944D6281C7181A16_7022_UN,CN(C)CC1=C(C=C(C=C1)NCC2C(CCCC2)N3CCCC3)F,KOEJZOWZRZKKFP-UHFFFAOYSA-N
EB50F9D1DA7D41BA_6A446653E8BD75D4_6031_UN,O(C(=O)C2=CC1=C(C=CC(=C1)F)O2)CC3C4CCC(C3)CN4,BECKHHYIEFYKCO-UHFFFAOYSA-N
EBCD03D7F65EAB53_E31C29F1D959B6E2_6041_UN,CN3CCCN(CC1=C(C=C(C=C1)NC2(CCC2)CC=C)F)CC3,BDZSMKFYGLHJSO-UHFFFAOYSA-N
EC734B6BB70FEF92_9452DBF31FA499FE_6031_UN,O(C(=O)CC1C2=C(NC1)C=CC=C2)CC3=C(N(C)C)C=CC=C3Cl,YMAJOJACMNOKID-UHFFFAOYSA-N
ECFBFDD930BB7422_4475F4099718BA2C_6031_UN,O(C(=O)C2=CC1=C(C=CC(=C1)Cl)OC2)CC3NC4CC3C=C4,RRTBPCWZGXNPBR-UHFFFAOYSA-N
ED4C227CF41B3FC0_3AB35F4EB2FDCFE8_6031_UN,O(C(=O)C12CCC(CC1)NC2)CC3=NC4=C(C=C3)C=CC(=C4)Cl,GPURWYBCKMLSOL-UHFFFAOYSA-N
ED6CDD7DBC7D57F3_57622F89A9723789_6031_UN,O(C(=O)CC1C2=C(CCN1)C=CC=C2)CC3=CC=C(C(CN)N)C=C3,QKQHGTNNMCLGAK-UHFFFAOYSA-N
ED84BFE363F22E75_6D52B176B687F8EE_6031_UN,NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@H]4CC3=C(C=CC=C3)CN4,OWYIOIYMIXCKLO-OAHLLOKOSA-N
ED99C72DF3839EB8_E453ACABB580847A_6036_UN,CC(=CC1=CC(=CC=C1)C(F)(F)F)CN([S](C2=CC=C([N](=O)=O)C=C2)(=O)=O)C4=C(C(=O)C3=C(C=CC=C3)C4=O)[N]5C=NC6=C5C=CC=C6,XXOJVTJHEKNGEJ-UHFFFAOYSA-N
EDB7170F244BF076_355F50587CB7757E_6031_UN,NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC4CCN(C3=CC=C(CN)C=C3)CC4,HVFXODYPTHKLQT-UHFFFAOYSA-N
EE4B33EF4AD0BA6A_792B4578A0C1ED97_6031_UN,O(C(=O)C12CCC(CC1)NC2)CC4=CC3=C(C=CC=C3Cl)[NH]4,NMTAQRUJWGYKAD-UHFFFAOYSA-N
EF4ED659F187C8D2_4DD0A94C8BDFFAF6_6031_UN,O(C(=O)CC1C2=C(NC1)C=CC=C2)CC4CCN(CC3=CC=C(N)C=C3)CC4,YVIITFGIHCNLGR-UHFFFAOYSA-N
EF9F8856CEE7B122_82286FC978BE838B_6036_UN,CC(CCN2[S](C1=C(C=C(Br)C=C1)C2=O)(=O)=O)NC3=NC=C(C=C3)Br,WJSBTLNQIIDKGT-UHFFFAOYSA-N
EFCFC1A0AEA6C84D_AE9E1DC4D9D061AF_6041_UN,CN(C)C3CCN(CC1=CC=C(C=C1)NC2(CCOCC2)CF)C3,MVUCBGSLQLJWPY-UHFFFAOYSA-N
EFDFF0422CCBD444_CC8EBCD6973AC190_6036_UN,C(C1=C(N=CC=C1)N2CCCC2)N4C(C3=C(C=C(Cl)C=C3)[S]4(=O)=O)=O,FFZOYGQQYPTPRB-UHFFFAOYSA-N
EFE05B7F1CED0F64_047373D409A17BB4_6041_DP,C[N]1C(=CN=C1C2CCCCN2)NC4=CC3=C([N](CC)C=C3)C=C4,VFMLHCQOSJBAJU-UHFFFAOYSA-N
F0892644BDE775A6_8B13A61A73C6FF6C_6034_UN,CN1CCNCC1C2=NC=CN2CC3(CN(C)C)CCCCC3,POQDCEKNRJVCPD-UHFFFAOYSA-N
F09B152A0F78B890_1A8DCD51342767F9_6031_DP,O(C(=O)CC1C2=C(CCN1)C=CC=C2)CC3=CC=CC4=C3NCC4,ZWLANWUBWUZSCE-UHFFFAOYSA-N
F12FBDAE388B630D_BA14833A2F1928F1_6035_UN,COC[C@H]1NC[C@@H](C1)OC2=C(C=CC=C2)C3=NCCN3,WITKUPBIFLWDQC-NWDGAFQWSA-N
F147DED34059E991_65FEABE46D25A727_6031_UN,O(C(=O)CC1C2=C(CCN1)C=CC=C2)C[C@H]4CC3=C(C=CC=C3)CN4,VRPNENQYYARQES-QSVWIEALSA-N
F3840B4AB7639B3E_3BB9594E38F970E4_6031_UN,O(C(=O)C1=CC(=C(C=C1)N2CCCC2)C#N)CC3(CCN)CCNCC3,RPSKLDDEPNCNNT-UHFFFAOYSA-N
F386DCE515D2126A_1B427D4BDACA05D3_6036_UN,CCC(C)NCCN([S](C1=CC=C(C(C)=O)C=C1)(=O)=O)CC2=CC=CC=C2,NMEXSXKOBYRPOD-UHFFFAOYSA-N
F39A6247A478AE3C_E5BB53B05AD4EF57_6041_UN,CC1=C(C=CN=C1F)NCC2(CCCC(C)C2)N(C)C,SPZYOKRRHIEPHI-UHFFFAOYSA-N
F3C47B29588B8C1E_D31ABCA69B011DB8_6039_UN,COCCC3(COCC1CC(=NO1)C2CC2)CC=CC3,XXLNAQJBIXVPPB-UHFFFAOYSA-N
F4105F404BAE86A1_DDED2DC9CE272A86_6041_UN,C1(=CC(=CC=C1)C2CC2)NC4=CC3=C(C=C[N]3C)C=C4,NNLZWUTXQQQWPC-UHFFFAOYSA-N
F53DB557C3D54C49_42FC41E2AD544923_6034_UN,FC1=CC2=C(C=C1)N(C3=C2CNCC3)CC4(CN(C)C)CCCCC4,PXDZDYLBARWUSQ-UHFFFAOYSA-N
F57F38903EF08E4C_2CF4366BDEC8178B_7019_UN,C(C2CCC1(CC1)C2)=CC3=C[N](C)C4=C3C=CC(=C4)Cl,ZPVNOLSTIXOELC-UHFFFAOYSA-N
F5B391FC1D48E69B_B2248BEEC88C0C56_6031_UN,O(C(=O)C1=CC(=C(C=C1)N2CCCC2)C#N)CC4=CC3=C(C=C(OC)C=C3)C=C4,BBIFGJDRGACNJP-UHFFFAOYSA-N
F6159017293AB7B2_66F5D2855630DAF8_6004_DP,CN([C@H]1C[C@@H]2CC[C@H](C1)N2)C3=NC=C(N=C3)C4=C(C=CC(=C4)Cl)Cl,HCSKQTIIPKXLGL-BTTYYORXSA-N
F63A904B4EEC9996_641C91B8C2DC8BAD_6031_DP,O(C(=O)C1=CC2=C(C=C1)SC=C2)CC3(N)CCNCC3,YYPWNKADSOITKA-UHFFFAOYSA-N
F674A36FA34D9CE5_30E0943AAEC034D8_7022_UN,C[N]1C=CC2=C1C(=CC=C2)NC3(CCOCC3)C4=NC=C(C=C4)Br,VLQSSACWTCVELP-UHFFFAOYSA-N
F6C78B4A326E2C18_2E1828BDFDD3CC83_6039_UN,O(C2CN1C=CC=CC1=NC2)CCC3CCN(C)CC3,KXZQGAJINAFDIJ-UHFFFAOYSA-N
F760227F6BE33941_FF45D5CD808CA5BC_6041_UN,CC2=C(C(=C1C=CC=C(C1=N2)F)N[C@@H]4CCN(C3CC3)[C@H]4C5=CC(=C(C=C5)F)F)C,YPDBXSKPEUPCQR-QPPBQGQZSA-N
F7A44F6FD9A61405_040A4628D4C1AEA1_6034_DP,N4CCC1=C(N=C[N]1CC3=CC(=C(N2CCN(C)CC2)C=C3)F)C45CCOCC5,OUBSVRYSEWYXMO-UHFFFAOYSA-N
F82F654BC65D7F9F_1CF39F8BE86675E0_6041_DP,CN4CCCN(CC1=C(C=C(C=C1)NC2=CC=CC3=C2CNCC3)F)CC4,MOFLYSLKJMAWOA-UHFFFAOYSA-N
F84AA2E31169EDFD_55D6950290780034_6041_UN,C[N]1C(=NC2=C1C=CC=C2F)NC3(CCCC3)C4=NOC(=N4)C5CC5,SBEDUQZCPOCBGB-UHFFFAOYSA-N
F89DD4CE71CA8529_0AAB2753F2493B04_6039_DP,N3CCC(OCC1=NC(=NO1)C2=CC=CS2)C(C3)C4CCCC4,QCZKVLBOLSKWNI-UHFFFAOYSA-N
F8FF82E3E4B0F5F4_B35602F3A3C546CF_7022_UN,CN(C)CC1=C(C=C(C=C1)NCC2CCCN2CC3CCCCC3)F,IHUNUYKLGYGSMH-UHFFFAOYSA-N
F909509304BF1328_4DAF13D869C5B2CA_6031_UN,O(C(=O)C1=C[NH]C2=C1C=C(C=C2)F)CC3C(N)C4CCC3C4,DYORWPJIKOMUAK-UHFFFAOYSA-N
F95E0F462C39BA55_80552E7749E7B2BC_6036_UN,COC1=C(C(=CC(=N1)C)C)CN([S](C2=CC=C(N)C=C2)(=O)=O)CCCN3CCOCC3,MJGCQAVLJQRMKS-UHFFFAOYSA-N
F96FEA27714600B4_DA01B995457F27F9_6039_DP,N1CC4(C1)CC(OCCC3COC2(CCCC2)O3)CO4,PZBOHTWKSOCDOA-UHFFFAOYSA-N
F974C502F1349A46_A708B1FFD381D595_7022_UN,CN(C)CC1=C(C=CC(=C1)NCC2CCCN(C2)C3CCCC3)F,BICCMELDNLRYRW-UHFFFAOYSA-N
FA3FC226302F99D1_F3EDBD4F0FDDCFA5_7019_UN,C(CC1CC1)=CC3=C([N](CC2CCCN2CC)C(=C3)C)C,YOSIYZFNTRPSCI-UHFFFAOYSA-N
FB705D6FF0ECCEF9_CD66ECC1679DCA5F_6041_UN,CN(C)CC1=NC(=CC=C1)NCC2(CCC2)C3=C(C=NC=C3)F,GNVZSVZHYHXTME-UHFFFAOYSA-N
FB8BE7866B9F3AA0_39FCD84B8DF97F98_6041_UN,FC1=C(C(=CC=C1)C2CC2)NC4CC3=N[N](C)C=C3CC4,PFWGTZLICRFISP-UHFFFAOYSA-N
FBEECCB19FF61D5E_E42C7EEB38B756A2_7019_DP,N4CCC1(CCCC1C=CC2=C[N](C)C3=C2C=C(C=C3)F)CC4,WURQMEJNLHWLAB-UHFFFAOYSA-N
FCF00C7E15ECB231_3ADD6A226113BA0E_6036_UN,CC1=C(N=CC=N1)CCN([S](C)(=O)=O)C2=C(C=CC(=C2)N)F,KTQYRDFWULUOMO-UHFFFAOYSA-N
FD46750D0978BFC4_0424E0E860ABA637_6031_UN,O(C(=O)C1=NC(=CC=C1)[N]2C=CC=N2)CC34CCC(CC3)(C(F)(F)F)CC4,FKAJKNOJYXWKOK-UHFFFAOYSA-N
FE1CE2C500D4E9D1_5B52C271D6C0549D_6031_DP,NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC45OC3(CCNCC3)C(C4)(N)C5,FPLOHQKKFRIVGZ-UHFFFAOYSA-N
FEA81691FD127CD7_F373C08ED210F493_6039_DP,CC1=NC=C(C=C1)[C@@H]2CCCC[C@@H]2OCC3=NC(=NO3)C4CNC4,BCJYXJBWUZTUGH-HOTGVXAUSA-N
FEE33D1A016A445A_D3A4D32C17D1EAD2_6036_UN,C1(CN(CC1)C2CNCC2)N(C)[S](=O)(=O)C3=C(C=C(C=C3)[S](=O)(=O)Cl)C,NLLWAGIOECDQHF-UHFFFAOYSA-N
FEE38312F5F09C4B_3E6C5692A3D5643A_6031_UN,O(C(=O)C2=CC1=C(C=CS1)[NH]2)CC3(N)CCOC4=C3C=CC=C4,UBXXZKPRAYMJRH-UHFFFAOYSA-N
rxn:4:173871:222389,COc1cc(OCC(F)(F)C(F)F)ccc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,MQUUDWQBGQPLCH-UHFFFAOYSA-N
rxn:4:175854:222405,CCc1cc(-c2cccc(C3NC(=O)NC3=O)c2)ccc1-c1cccc(OC(F)(F)F)c1,QIWVZSBKHBEZKE-UHFFFAOYSA-N
rxn:4:178151:222405,CCC(=O)c1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2F)cc1,XPEPWMIYTRKPET-UHFFFAOYSA-N
rxn:4:178185:222405,CCCc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2F)cc1,SDFHZHMIQNYNQA-UHFFFAOYSA-N
rxn:4:180084:228305,CC(=O)c1cc(-c2cnc(OC(C)C)cn2)cc(C(C)C)c1,ZBAFBSQOMGHHIJ-UHFFFAOYSA-N
rxn:4:180526:224390,Cc1c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc(-c2cccc(S(C)(=O)=O)c2)c1C,MNXIBLHMRWZVBQ-UHFFFAOYSA-N
rxn:4:186353:224390,CN(C)Cc1ccc(OC(F)(F)F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,XRIDILFLJDMXIG-UHFFFAOYSA-N
rxn:4:186720:225316,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3cccc(F)c3)nc2Cl)c1)N1CCCC1,SXODMOPGZAFYEW-UHFFFAOYSA-N
rxn:4:189924:224013,COc1ccc(C(=O)N2CCOCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,QTMPCQJQLJAONP-UHFFFAOYSA-N
rxn:4:189952:224013,COc1c(Cl)cc(C(=O)N2CCOCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,SEQFOBMPPSBRHT-UHFFFAOYSA-N
rxn:4:195062:223000,Fc1cc(-c2ccc(N=C=S)cc2Cl)ccc1C1CCCNC1,YQTSEXGPHLACHU-UHFFFAOYSA-N
rxn:4:195521:222925,CCc1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c(Cl)n1,NMPWZGJZXNOERN-UHFFFAOYSA-N
rxn:4:195643:225674,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCCC3)cc2F)c1F,LRCNESPTYYDJFI-UHFFFAOYSA-N
rxn:4:195643:227381,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCC3)nc2)c1F,KPSUSRYEYCUDIM-UHFFFAOYSA-N
rxn:4:196505:226155,CC(=O)c1cc(-c2ccc(C3CCOC3)cn2)cc(C2CC2)c1,IWEHKZLSTKENJP-UHFFFAOYSA-N
rxn:4:196616:226155,CC(=O)c1cc(-c2ccc(C3COCCO3)nc2F)cc(C2CC2)c1,MDJPMIJQSWFTAD-UHFFFAOYSA-N
rxn:4:196634:227381,Cc1ccc(N2C(=O)C=CC2=O)cc1-c1cnc(C2CCCC2)nc1,SHEQLHAVEBZFHE-UHFFFAOYSA-N
rxn:4:203146:228421,COc1cc(Cl)cc(-c2cnc(OCC3CCC3)cn2)c1F,QPVITBUIVPPJIJ-UHFFFAOYSA-N
rxn:4:203190:228938,Cc1cnc(Cl)c(F)c1-c1cnc(OCC2CC(F)(F)C2)nc1,LBMIZWWJJNFMAY-UHFFFAOYSA-N
rxn:4:205264:226025,Cc1cc([N+](=O)[O-])cc(-c2cnc(OC3CCOC3)nc2Cl)c1C#N,IXIYQXDANGEPAN-UHFFFAOYSA-N
rxn:4:205660:226155,CC(=O)c1cc(-c2cnc(OC3CCSC3)nc2)cc(C2CC2)c1,XDNFWRKQZCUAOU-UHFFFAOYSA-N
rxn:4:205971:226155,CC(=O)c1cc(-c2cnc(-c3ccc(Cl)cc3)c([N+](=O)[O-])c2)cc(C2CC2)c1,GBFBRVULAFPXMP-UHFFFAOYSA-N
rxn:4:208217:222803,COc1cnnc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c1,LKBKRSMUZGMXEE-UHFFFAOYSA-N
rxn:4:208261:223043,C#Cc1ncc(-c2ccc(C(=O)NC3CC3)c(Cl)c2)c(C)n1,RVNTZBAFFDYJRI-UHFFFAOYSA-N
rxn:4:208403:225802,Cc1cnc(-c2ccc(OC3CCCC3)nc2F)cc1[N+](=O)[O-],ABKPEJIRTRNXEK-UHFFFAOYSA-N
rxn:4:209909:225684,Cc1nc(C2CCOCC2)ccc1-c1cc2c(Cl)ncc(C#N)c2s1,IEERZINOEGYSLB-UHFFFAOYSA-N
rxn:4:217311:225053,CC1CCCCN1c1ccc(-c2cc([N+](=O)[O-])cc3cn[nH]c23)c(F)c1,KVQBFSSKRASPPY-UHFFFAOYSA-N
rxn:4:217340:225408,O=[N+]([O-])c1cc(-c2cc3c4c(c2)CCCN4CCC3)c2[nH]cnc2c1,BLFQIKDDRQXBGE-UHFFFAOYSA-N
rxn:4:224941:209176,Fc1ccc(-c2cnc(-c3ccc(CCN4CCOCC4)cc3)cn2)cc1F,WEJHUJOGTSAYHO-UHFFFAOYSA-N
rxn:5:198495:227777:229095,Cc1nc(F)ccc1-c1cc(-c2cc(F)c(F)cc2[N+](=O)[O-])cc2c1=CC(=O)N=2,YHFHWJNWXJUIDP-UHFFFAOYSA-N
rxn:4:180052:222850,N#Cc1ccc(C2CCNCC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cc1,OJUFWPIHVCURLS-UHFFFAOYSA-N
rxn:4:188811:224013,CCOc1cc(C(C)=O)ncc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,JZGNEXQNGKYYNC-UHFFFAOYSA-N
rxn:4:189265:228247,CC(=O)c1ccc(F)c(-c2ccc(C(=O)OC(C)(C)C)cn2)c1,ZTQUMCGWEIRBMR-UHFFFAOYSA-N
rxn:4:189785:225835,COc1c(-c2cnc(-c3ccc(F)cc3)nc2)cc([N+](=O)[O-])cc1C(C)(C)C,DGLVEHKOFFRYGI-UHFFFAOYSA-N
rxn:4:191306:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(OC(F)F)nc1F,GWXVSWVGCFYJII-UHFFFAOYSA-N
rxn:4:191310:223000,Fc1cc(-c2cnc(OC(F)F)c(F)c2)ccc1C1CCCNC1,UCLIDXWQCHDSQU-UHFFFAOYSA-N
rxn:4:192843:222776,OC1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4F)nc3)c(F)c2)CC1,RJZNBKCPHAMOFL-UHFFFAOYSA-N
rxn:4:195040:223000,FCc1cc(-c2ccc(C3CCCNC3)c(F)c2)cnc1Cl,VCVYDQJXXGJENK-UHFFFAOYSA-N
rxn:4:195066:223000,Fc1cc(N=C=S)ccc1-c1ccc(C2CCCNC2)c(F)c1,IJOINEOJTMTBOY-UHFFFAOYSA-N
rxn:4:195124:223000,Fc1cc(-c2ccc(C(F)F)c(F)n2)ccc1C1CCCNC1,UNUBSCHLOSZZPW-UHFFFAOYSA-N
rxn:4:195622:227381,Cc1c(F)cc([N+](=O)[O-])cc1-c1cnc(C2CCCC2)nc1,SIMCIDUVCVDKQZ-UHFFFAOYSA-N
rxn:4:195624:227381,Cc1cc(-c2cnc(C3CCCC3)nc2)cc([N+](=O)[O-])c1F,CGZVFRXARGCWIX-UHFFFAOYSA-N
rxn:4:197018:222511,Cc1cc(-c2cc(C(=O)NC3CCCCC3)cc([N+](=O)[O-])c2)cc(N2CCOCC2)c1,QQDITTKTMPNPHB-UHFFFAOYSA-N
rxn:4:202969:223879,CCCc1ccc(-c2ccc(-c3cc([N+](=O)[O-])ccc3CON)c(F)c2F)cc1,FQFKNQBLQAKGPK-UHFFFAOYSA-N
rxn:4:203146:226340,N#Cc1cc(-c2cnc(OCC3CCC3)cn2)c(Cl)c(C2CC2)c1,UUZCWUNYYXZZGN-UHFFFAOYSA-N
rxn:4:203190:226340,N#Cc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(Cl)c(C2CC2)c1,VRJIVAFOOQTRRP-UHFFFAOYSA-N
rxn:4:203190:227457,Cc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c2nnc(C)n2c1,GJGMFQJLUAFSOG-UHFFFAOYSA-N
rxn:4:205077:226508,N#C/C=C/c1cncc(-c2ccc(OCC3CC3)nc2F)c1,GSLLXYDUSFWHHY-OWOJBTEDSA-N
rxn:4:205264:226508,Cc1cc([N+](=O)[O-])cc(-c2ccc(OCC3CC3)nc2F)c1C#N,GSCCVCDVQSYQLF-UHFFFAOYSA-N
rxn:4:205264:227120,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCC3)cc2F)c1C#N,TWLHPPOSJKFXSE-UHFFFAOYSA-N
rxn:4:205473:226155,CC(=O)c1cc(-c2cnc(OC3CCC3)cn2)cc(C2CC2)c1,PJMSIZKRWAIPPE-UHFFFAOYSA-N
rxn:4:206205:226155,CC(=O)c1cc(-c2ncc(C(=O)N3CCCC(F)C3)s2)cc(C2CC2)c1,FJWHPLLUVQJOCX-UHFFFAOYSA-N
rxn:4:206243:224390,O=C(c1cncc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N1CCC(F)(F)C1,CXYMJDRXZXUXSH-UHFFFAOYSA-N
rxn:4:206243:225316,O=C(c1cncc(-c2cnc(-c3cccc(F)c3)nc2Cl)c1)N1CCC(F)(F)C1,OTIZQQPMKIBCOA-UHFFFAOYSA-N
rxn:4:209963:225802,O=[N+]([O-])c1cc(-c2ccc(OC3CCCC3)nc2F)c2[nH]ccc2c1,FGIZNCNHQGIGHQ-UHFFFAOYSA-N
rxn:4:217364:225145,N#Cc1cc(-c2cc([N+](=O)[O-])cc3[nH]nc(Cl)c23)ccc1N1CCOCC1,AQOMMHNMMMBMRK-UHFFFAOYSA-N
rxn:4:222389:174474,COc1cc(-c2ccc(OCc3ccccc3)cc2)ccc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,NCWRSCXCIKIHTN-UHFFFAOYSA-N
rxn:4:225314:184374,CCOC(=O)Cc1cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)cc(C#N)c1F,QQECIIWWSZDXSM-UHFFFAOYSA-N
rxn:4:173546:222389,CC(C)(C)OC(=O)c1ccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c(OCc2ccccc2)c1,IVFYEXDUXRWBFN-UHFFFAOYSA-N
rxn:4:174386:222389,COc1cc(OCc2ccccc2)c(C(C)=O)cc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,OBRSCDAARCJVCR-UHFFFAOYSA-N
rxn:4:186479:225314,Fc1ccc(-c2ncc(-c3cc(CN4CCC4)cc(OC(F)(F)F)c3)c(Cl)n2)cc1,YDHPMBXCDHOMMY-UHFFFAOYSA-N
rxn:4:191306:223000,Fc1cc(-c2ccc(OC(F)F)nc2F)ccc1C1CCCNC1,BKYWKPHCEKPVFT-UHFFFAOYSA-N
rxn:4:191482:225881,CSc1ccc(-c2ccc(C3CCOCC3)nc2F)cc1C#N,JLBOHQNQHWRJQQ-UHFFFAOYSA-N
rxn:4:193122:225314,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCCC1,NVTSAYUHHQTBHW-UHFFFAOYSA-N
rxn:4:195058:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(C(F)F)nc1,WEPKSITUTKEAOR-UHFFFAOYSA-N
rxn:4:195066:222998,Fc1cc(-c2ccc(N=C=S)cc2F)cc(C2CCCNC2)c1,HXIWVEKXMSRFRO-UHFFFAOYSA-N
rxn:4:195146:222999,Fc1c(N=C=S)ccc(-c2cc(Cl)cc(C3CCCNC3)c2)c1Cl,CNBPLAJFKVDAPP-UHFFFAOYSA-N
rxn:4:195391:222925,C#Cc1ncc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cc1C,FPZFOEJYFWBIHT-UHFFFAOYSA-N
rxn:4:195632:227381,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCC3)nc2)c1Cl,ICLKGTSWICQERW-UHFFFAOYSA-N
rxn:4:195704:226432,Cc1c(F)c(-c2ccc(C3CCCC3)nc2F)cc([N+](=O)[O-])c1F,WDWSENPYFJEDMI-UHFFFAOYSA-N
rxn:4:196285:227381,CC1(c2cncc(-c3cnc(C4CCCC4)nc3)c2)CC1(F)F,ICZAUHJLGVWTHK-UHFFFAOYSA-N
rxn:4:196586:226155,CC(=O)c1cc(-c2ccc(C3COCCO3)cn2)cc(C2CC2)c1,WGNCCZQNVZZWNA-UHFFFAOYSA-N
rxn:4:198286:222803,Cc1nc(Cl)c(F)cc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,NGBSEAJJPZLHQJ-UHFFFAOYSA-N
rxn:4:203146:227861,c1nc2c(cc1-c1cnc(OCC3CCC3)cn1)CCCC2,AGFNDJVDSYYWCA-UHFFFAOYSA-N
rxn:4:203154:227473,O=[N+]([O-])CCc1cccc(-c2cnc(OCC3CCC3)nc2)c1,GVRFPTOVNAVMIX-UHFFFAOYSA-N
rxn:4:203190:226136,Cc1cc(C#N)c(-c2cnc(OCC3CC(F)(F)C3)nc2)cc1C1CC1,KNCOIISAXNYLEZ-UHFFFAOYSA-N
rxn:4:203190:228247,CC(=O)c1ccc(F)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,UDPFACDUKVJWDJ-UHFFFAOYSA-N
rxn:4:204978:222847,N#Cc1cc(-c2cnc(OC(F)F)nc2)cc(C2CCCNC2)c1,ULWWZHPGNSPRON-UHFFFAOYSA-N
rxn:4:205264:225679,Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCCCC3)cc2F)c1C#N,IZSGQJVXLKRDAC-UHFFFAOYSA-N
rxn:4:205608:226155,CCC(C)c1ncc(-c2cc(C(C)=O)cc(C3CC3)c2)cn1,TVOFYRZTHGRIPP-UHFFFAOYSA-N
rxn:4:206006:226134,Cc1c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc(C#N)cc1C1CC1,SOOAJYBWMVNQON-UHFFFAOYSA-N
rxn:4:208261:225945,C#Cc1ncc(-c2ccc(C#CC(F)(F)F)c(F)c2)c(C)n1,XYZFFMBCNZXXNO-UHFFFAOYSA-N
rxn:4:209963:225320,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)c(F)c2F)c2[nH]ccc2c1,IKVSIJOIXHOSKE-UHFFFAOYSA-N
rxn:4:209963:225683,Cc1nc(C2CCCOC2)ccc1-c1cc([N+](=O)[O-])cc2cc[nH]c12,UMDNMHQGAVTGCO-UHFFFAOYSA-N
rxn:4:209963:225868,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)c(F)c2)c2[nH]ccc2c1,CHFHRFHZGZTGHC-UHFFFAOYSA-N
rxn:4:209963:225869,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)c(Cl)c2)c2[nH]ccc2c1,HCPLUIAXFOHGER-UHFFFAOYSA-N
rxn:4:209963:225881,O=[N+]([O-])c1cc(-c2ccc(C3CCOCC3)nc2F)c2[nH]ccc2c1,JSXITUQTYYMXIX-UHFFFAOYSA-N
rxn:4:209963:225884,O=[N+]([O-])c1cc(-c2ccc(C3COCCO3)c(F)c2)c2[nH]ccc2c1,GVIJTMKXOHXNSH-UHFFFAOYSA-N
rxn:4:210182:225320,COc1ccc(-c2ccc(N3CCOCC3)c(F)c2F)c2[nH]cnc12,SDKNZMPAIHEWJX-UHFFFAOYSA-N
rxn:4:217311:225320,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)c(F)c2F)c2[nH]ncc2c1,ZVXAAQVLBKAWJT-UHFFFAOYSA-N
rxn:4:177674:222405,O=C1NC(=O)C(c2cccc(-c3ccc(-c4ccc(OC(F)(F)F)cc4)c(Cl)c3)c2)N1,CKCYDURMXUOHSV-UHFFFAOYSA-N
rxn:4:177682:222404,O=C1NC(=O)C(c2ccc(-c3ccc(-c4cccc(OC(F)(F)F)c4)cc3F)cc2)N1,YZUNEJALDIGQOW-UHFFFAOYSA-N
rxn:4:178077:222405,COc1cc(-c2ccc(C(F)(F)F)cc2)ccc1-c1cccc(C2NC(=O)NC2=O)c1,GXVDAGZBBQTZDD-UHFFFAOYSA-N
rxn:4:179733:225881,CC(=O)c1cc(-c2ccc(C3CCOCC3)nc2F)cc(C(C)(F)F)c1,HQBGCQCDWGEHNI-UHFFFAOYSA-N
rxn:4:179733:226572,CC(=O)c1cc(-c2cnc(OC3CCCC3)nc2)cc(C(C)(F)F)c1,IWSQPPVTYHIOFL-UHFFFAOYSA-N
rxn:4:181218:225653,CC(=O)c1cc(F)cc(-c2ccc(N3CCCCC3C)nc2)c1,FGJPOOSHVFXZTI-UHFFFAOYSA-N
rxn:4:186177:224390,COC(=O)Cc1ccc(C#N)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1C,AGYUPORGRGMREG-UHFFFAOYSA-N
rxn:4:186807:224390,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N1CCOCC1,ZEYITTMVQSRVFC-UHFFFAOYSA-N
rxn:4:192854:222405,C[Si](C)(C)C#Cc1ccc(-c2cccc(C3NC(=O)NC3=O)c2)cn1,OGJAROXJUGXCIE-UHFFFAOYSA-N
rxn:4:194878:223000,Fc1cc(-c2ncc(C(F)F)s2)ccc1C1CCCNC1,YVLXDEYADWICHK-UHFFFAOYSA-N
rxn:4:194935:223002,C#Cc1cc(Cl)c(-c2ccc(C3CCNCC3)cc2F)cn1,OOPWHBCQONDQQR-UHFFFAOYSA-N
rxn:4:195124:223004,Fc1cc(-c2ccc(C(F)F)c(F)n2)ccc1C1CCNCC1,HGDCFYURZKOJST-UHFFFAOYSA-N
rxn:4:195316:222803,COc1nc(Cl)ccc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,MAHOOEQWYJQAGW-UHFFFAOYSA-N
rxn:4:195496:223000,Fc1cc(-c2ccc(S(F)(F)(F)(F)F)nc2)ccc1C1CCCNC1,PBVCXQIAKHXWKL-UHFFFAOYSA-N
rxn:4:195643:226275,Cc1cc(-c2cc([N+](=O)[O-])cc(C)c2F)cnc1OCC(C)C,HHUHXWBSSDTEND-UHFFFAOYSA-N
rxn:4:195862:227381,FC1(F)CC1c1cncc(-c2cnc(C3CCCC3)nc2)c1,WECOSEKOHQCXOE-UHFFFAOYSA-N
rxn:4:197015:224331,CN1CCO[C@H](c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,HOQHFTAOYSOJKP-QFIPXVFZSA-N
rxn:4:203190:227655,CN(C)c1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cc(F)c1F,AJCQGOBSKDJGMQ-UHFFFAOYSA-N
rxn:4:203190:228325,COc1cc(OC)c(-c2cnc(OCC3CC(F)(F)C3)nc2)cn1,QDYFMICBWBADGT-UHFFFAOYSA-N
rxn:4:205469:226508,CC(C)(C)c1nsc(-c2ccc(OCC3CC3)nc2F)c1C#N,AAJJEQJAMVLLKQ-UHFFFAOYSA-N
rxn:4:205660:226331,N#CC1(c2ccc(-c3cnc(OC4CCSC4)nc3)c(F)c2)CC1,JGPGSJNEDHBYNR-UHFFFAOYSA-N
rxn:4:205660:226340,N#Cc1cc(-c2cnc(OC3CCSC3)nc2)c(Cl)c(C2CC2)c1,XEIOIKCRLDBZAG-UHFFFAOYSA-N
rxn:4:209183:225156,O=C(c1ccc(F)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCCC1,AIIKBRQJZBBMGK-UHFFFAOYSA-N
rxn:4:209612:226155,CC(=O)c1cc(-c2cnc(C3CCOCC3)cn2)cc(C2CC2)c1,LJKAZFAVQSANAR-UHFFFAOYSA-N
rxn:4:209956:225806,N#Cc1c[nH]c2cc(F)c(-c3cnc(OC4CCCC4)cc3F)cc12,OOQAGWOLTHXGDA-UHFFFAOYSA-N
rxn:4:209963:225674,O=[N+]([O-])c1cc(-c2cnc(C3CCCCC3)cc2F)c2[nH]ccc2c1,GKZVIULRFCBUKJ-UHFFFAOYSA-N
rxn:4:209963:225883,O=[N+]([O-])c1cc(-c2cnc(C3CCOCC3)c(Cl)c2)c2[nH]ccc2c1,XDZZQOQOJIUKQY-UHFFFAOYSA-N
rxn:4:209963:225923,O=[N+]([O-])c1cc(-c2cnc(OC3CCCC3)nc2Cl)c2[nH]ccc2c1,GCRWVAXQRJLWMS-UHFFFAOYSA-N
rxn:4:209969:225320,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)c(F)c2F)c2cc[nH]c2c1,AAZVWAZSKARVCW-UHFFFAOYSA-N
rxn:4:209970:225576,N#Cc1cc(-c2cc([N+](=O)[O-])c3cc[nH]c3c2)ccc1N1CCCC1,VOSLCIMDBGAHNR-UHFFFAOYSA-N
rxn:4:217311:225813,Cc1c(-c2cc([N+](=O)[O-])cc3cn[nH]c23)cc(F)c(OC(C)C)c1F,HPGBQNADNKGMIN-UHFFFAOYSA-N
rxn:4:173489:222389,COC(=O)c1cc(OCc2ccccc2)c(OC)cc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,VHFFODCMICQCSF-UHFFFAOYSA-N
rxn:4:177682:222848,CCc1cc(-c2ccc(-c3cccc(OC(F)(F)F)c3)cc2F)cc(C2CCCNC2)n1,KMSRZMCXYPPDCH-UHFFFAOYSA-N
rxn:4:181085:225923,COc1ccc(F)c(-c2cnc(OC3CCCC3)nc2Cl)c1,HYUZWSVFRGGYLT-UHFFFAOYSA-N
rxn:4:186278:225316,CN(C)C(=O)c1cc(OC(F)F)cc(-c2cnc(-c3cccc(F)c3)nc2Cl)c1,RCJRVXGIRDEPEA-UHFFFAOYSA-N
rxn:4:186750:227632,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3cccs3)nc2)c1)N1CCC(F)(F)C1,RDHDNUSOMPRGPK-UHFFFAOYSA-N
rxn:4:186799:224390,O=C(COc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F)N1CCOCC1,DPUYBTRXCJNIRN-UHFFFAOYSA-N
rxn:4:188746:222405,O=C1NC(=O)C(c2cccc(-c3ccc(OCC4CC4(F)F)cn3)c2)N1,LCVPQNRAIMTZKS-UHFFFAOYSA-N
rxn:4:189071:228406,COc1ccc(F)c(-c2ccc(OCC3CCC3)nc2)c1F,ZVEFKBKCEKPLBT-UHFFFAOYSA-N
rxn:4:191269:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(OC(F)F)nc1,VPMIEBWYXOTEFL-UHFFFAOYSA-N
rxn:4:191828:222546,COc1nc(C(F)(F)F)ccc1-c1ccc(OCCNC2CCCCC2)c(F)c1,CXJSHJWNRXSLMT-UHFFFAOYSA-N
rxn:4:192843:222846,N#Cc1ccc(C2CCCNC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,VTMPECCUCHJTPU-UHFFFAOYSA-N
rxn:4:193285:226700,O=C(c1cc(F)c(F)c(-c2ccc(-c3cccs3)nc2F)c1)N1CCOCC1,SKNFBMRNUUBHHA-UHFFFAOYSA-N
rxn:4:193287:224013,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(F)c1F)N1CCOCC1,JPXTUORAWJVDFW-UHFFFAOYSA-N
rxn:4:195052:223002,CC(F)(F)c1ncc(-c2ccc(C3CCNCC3)cc2F)s1,ZZLPRELJCMXBCD-UHFFFAOYSA-N
rxn:4:195097:222803,FC(F)c1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(Cl)n1,JFCXLCZDLPKJNE-UHFFFAOYSA-N
rxn:4:195114:222925,FC(F)(F)c1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)nc1,LMKUFHBKELWDCC-UHFFFAOYSA-N
rxn:4:202968:226155,CCCOc1ncc(-c2cc(C(C)=O)cc(C3CC3)c2)cn1,HKMKNAPYPWLJRQ-UHFFFAOYSA-N
rxn:4:203017:226155,CC(=O)c1cc(-c2cnc(OCC3CC3)nc2)cc(C2CC2)c1,UUGFTXXUGLCLBN-UHFFFAOYSA-N
rxn:4:203095:226340,CC(C)COc1cnc(-c2cc(C#N)cc(C3CC3)c2Cl)cn1,KZAWVOPLCXNBRV-UHFFFAOYSA-N
rxn:4:203190:227701,COC(=O)c1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(F)cn1,DFZBXQAJRNYVAW-UHFFFAOYSA-N
rxn:4:205037:226675,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1cnc(C2CCCC2)nc1Cl,TVNUXVYVCDVRIJ-UHFFFAOYSA-N
rxn:4:205119:226508,CSc1ncc(-c2ccc(OCC3CC3)nc2F)cc1C#N,OMNWFJJEAZUPJQ-UHFFFAOYSA-N
rxn:4:206027:228247,CC(=O)c1ccc(F)c(-c2cnc(OC3CCCC3)cn2)c1,RRQGWUPTGFXBEQ-UHFFFAOYSA-N
rxn:4:208304:225802,Cc1ncc(-c2ccc(OC3CCCC3)nc2F)cc1C#N,FZYXNMWVPLBOSZ-UHFFFAOYSA-N
rxn:4:208321:225881,Cc1cc(C#N)nc(Cl)c1-c1ccc(C2CCOCC2)nc1F,URYCQDJIZJEGCD-UHFFFAOYSA-N
rxn:4:209184:225156,O=C(c1ccc(F)c(-c2cnc(-c3cccc(F)c3)nc2Cl)c1)N1CCCC1,HOWMEECKNOJDBZ-UHFFFAOYSA-N
rxn:4:209969:225868,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)c(F)c2)c2cc[nH]c2c1,FWAIOQRZJGJKNU-UHFFFAOYSA-N
rxn:4:209969:225881,O=[N+]([O-])c1cc(-c2ccc(C3CCOCC3)nc2F)c2cc[nH]c2c1,AIYJMDTVFIKSKI-UHFFFAOYSA-N
rxn:4:210242:225677,Cc1nc2cc(-c3ccc(C4CCCCC4)nc3F)cc([N+](=O)[O-])c2o1,XRSKZSKVAJKSQP-UHFFFAOYSA-N
rxn:4:210259:225881,O=[N+]([O-])c1cc(-c2ccc(C3CCOCC3)nc2F)cc2c(Cl)ccnc12,VXEYFKNAWJGARN-UHFFFAOYSA-N
rxn:4:217259:225199,N#Cc1cc2nc[nH]c2cc1-c1cc(F)c(OC2CCCC2)c(F)c1,RLHYITYMXFVMAY-UHFFFAOYSA-N
rxn:4:217311:225677,O=[N+]([O-])c1cc(-c2ccc(C3CCCCC3)nc2F)c2[nH]ncc2c1,AQBLMPRPLYASDD-UHFFFAOYSA-N
rxn:4:217311:225869,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)c(Cl)c2)c2[nH]ncc2c1,XNOVKXHPNOLFTF-UHFFFAOYSA-N
rxn:4:224331:193153,FC(F)(F)c1ccc(-c2ccc(-c3ccc(CN4CCCC4)cc3Cl)cn2)cc1,OXJQEGNLWHEMJT-UHFFFAOYSA-N
rxn:4:228223:185754,Fc1nc(C2CC2)ccc1-c1cncc(OC(C(F)(F)F)C(F)(F)F)c1,YHDACWFBAYGETF-UHFFFAOYSA-N
rxn:4:175942:222405,CCCCc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2F)cc1,QFUPRAQOJYWXKN-UHFFFAOYSA-N
rxn:4:175943:223241,CCCCc1ccc(-c2ccc(-c3cncc(C4CCNC4)c3)cc2)c(F)c1,TWKDHJSFLPGYNZ-UHFFFAOYSA-N
rxn:4:186873:224013,Fc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)ccc1OCCN1CCOCC1,RVSQGULFVJXCJY-UHFFFAOYSA-N
rxn:4:188356:226155,CCOC(=O)c1ccc(-c2cc(C(C)=O)cc(C3CC3)c2)cn1,JXPBJFWDDNPQAM-UHFFFAOYSA-N
rxn:4:189958:224013,COc1c(F)cc(C(=O)N2CCOCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,VJXUEPWFQXYGPF-UHFFFAOYSA-N
rxn:4:190203:224331,CN(Cc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1)C1CCOCC1,MJKBUXBCKCGNIE-UHFFFAOYSA-N
rxn:4:191277:223000,Fc1cc(-c2cnc(OC(F)F)c(Cl)c2)ccc1C1CCCNC1,ZEZXRSPIWJQYOU-UHFFFAOYSA-N
rxn:4:191289:223004,Fc1cc(-c2ccc(OC(F)(F)F)nc2)ccc1C1CCNCC1,TYJZQVVEOCFIFY-UHFFFAOYSA-N
rxn:4:194402:224331,O=C(c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1)N1CC2CC2C1,JCQCLGMDVVCMGG-UHFFFAOYSA-N
rxn:4:194966:223004,N#Cc1c(-c2ccc(C3CCNCC3)c(F)c2)ccc(Cl)c1F,DAWHZFCZOQQVLJ-UHFFFAOYSA-N
rxn:4:195034:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(N=C=S)cc1,KDJIWYRTDBLDBX-UHFFFAOYSA-N
rxn:4:195040:222803,FCc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cnc1Cl,YBGPWZUPPHUNFD-UHFFFAOYSA-N
rxn:4:196829:226155,CC(=O)c1cc(-c2ccc(C3CCCOC3)cn2)cc(C2CC2)c1,LINSZSLKXBHYAR-UHFFFAOYSA-N
rxn:4:196867:226155,CC(=O)c1cc(-c2ccc(C3CCOCC3)nc2F)cc(C2CC2)c1,INFKMPFKLBLSIG-UHFFFAOYSA-N
rxn:4:202969:223966,NOCc1ccc([N+](=O)[O-])cc1-c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1,KVZFLBSGDOFQHS-UHFFFAOYSA-N
rxn:4:203154:227535,CCOc1cc(F)c(F)cc1-c1cnc(OCC2CCC2)nc1,BKZQCHGSXKGFRH-UHFFFAOYSA-N
rxn:4:203190:227668,COc1c(F)cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(C)c1F,LHXBPINGHJSXOL-UHFFFAOYSA-N
rxn:4:203190:228243,CC(=O)c1cccc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1F,VBMHZVFKDJXDEJ-UHFFFAOYSA-N
rxn:4:203190:228757,COc1cnc(C)cc1-c1cnc(OCC2CC(F)(F)C2)nc1,YKFSXWADXPFAIV-UHFFFAOYSA-N
rxn:4:205264:226505,Cc1cc([N+](=O)[O-])cc(-c2cnc(OCC(C)C)c(Cl)c2)c1C#N,FITVJGRHYQPOQO-UHFFFAOYSA-N
rxn:4:205353:226572,N#CC1(c2cncc(-c3cnc(OC4CCCC4)nc3)c2)CC1,HAYANJAHGHTPSB-UHFFFAOYSA-N
rxn:4:205403:226155,CCOc1ncc(-c2cc(C(C)=O)cc(C3CC3)c2)c(C)n1,VOMZJCWTGXBFCY-UHFFFAOYSA-N
rxn:4:208233:225923,CSc1nc(Cl)ncc1-c1cnc(OC2CCCC2)nc1Cl,PPUMWNQUEAVMNN-UHFFFAOYSA-N
rxn:4:208261:225677,C#Cc1ncc(-c2ccc(C3CCCCC3)nc2F)c(C)n1,CJHMDTCBVLZXPP-UHFFFAOYSA-N
rxn:4:209963:224846,CCC1CCC(c2ccc(-c3cc([N+](=O)[O-])cc4cc[nH]c34)cc2)CC1,ZAWJIYKWKWRVEX-UHFFFAOYSA-N
rxn:4:209963:225223,CC1CCN(c2cc(F)c(-c3cc([N+](=O)[O-])cc4cc[nH]c34)cn2)CC1,REGDVIONFXVJRV-UHFFFAOYSA-N
rxn:4:209963:225576,N#Cc1cc(-c2cc([N+](=O)[O-])cc3cc[nH]c23)ccc1N1CCCC1,MDPKPWGQCCFLTA-UHFFFAOYSA-N
rxn:4:209963:225806,O=[N+]([O-])c1cc(-c2cnc(OC3CCCC3)cc2F)c2[nH]ccc2c1,BZIUTPVBEFPHBY-UHFFFAOYSA-N
rxn:4:210435:225677,Cc1cc2c([N+](=O)[O-])cc(-c3ccc(C4CCCCC4)nc3F)cc2[nH]1,JHTCZTGOAVKHRH-UHFFFAOYSA-N
rxn:4:217311:225056,CC1CCCN(c2ccc(-c3cc([N+](=O)[O-])cc4cn[nH]c34)c(F)c2)C1,JRPGSUJGDVZKAL-UHFFFAOYSA-N
rxn:4:217311:225201,O=[N+]([O-])c1cc(-c2ccc(OC3CCCC3)c(F)c2F)c2[nH]ncc2c1,MMOOPEOAEGGZCM-UHFFFAOYSA-N
rxn:4:217311:225767,CC(C)COc1c(F)cc(-c2cc([N+](=O)[O-])cc3cn[nH]c23)cc1F,XXJZWLJBJYAGOW-UHFFFAOYSA-N
rxn:4:218144:224705,CC1CCN(c2ccc(-c3cc(F)cc4nn[nH]c34)c(F)c2F)CC1,JPCCPOAGLYCRDJ-UHFFFAOYSA-N
rxn:4:224013:186845,Cc1cc(OCC(=O)N(C)C)cc(C)c1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,VIBFYTCVWHBUGN-UHFFFAOYSA-N
rxn:4:182075:222405,Cc1cc(F)ccc1-c1ccc(-c2cccc(C3NC(=O)NC3=O)c2)c(C)c1,VFAGAGWOTLQZOO-UHFFFAOYSA-N
rxn:4:183748:222389,CCOc1cc(OCc2ccc(OC)cc2)ncc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,LYLQYKCSFUKGBZ-UHFFFAOYSA-N
rxn:4:186750:225835,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3ccc(F)cc3)nc2)c1)N1CCC(F)(F)C1,ZFHJCOSKVPWVIS-UHFFFAOYSA-N
rxn:4:190137:224013,Fc1cc(CCN2CCC(F)(F)CC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,XTVLOOFQAVEOKH-UHFFFAOYSA-N
rxn:4:191280:223002,Fc1cc(C2CCNCC2)ccc1-c1ncc(OC(F)F)cc1Cl,FZFWGGQVTSFKCM-UHFFFAOYSA-N
rxn:4:191381:223002,N#CC(F)(F)c1ccc(-c2ccc(C3CCNCC3)cc2F)cc1,CZKKWEOLEJLILZ-UHFFFAOYSA-N
rxn:4:192812:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cn1,SVMCUZZMFXVGLQ-UHFFFAOYSA-N
rxn:4:194582:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(-c2cc3cc(S(F)(F)(F)(F)F)ccc3[nH]2)cc1,HRSUXQFGJLBRHW-UHFFFAOYSA-N
rxn:4:195367:222803,COc1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cc1F,ZLXWZPVWNQWPBV-UHFFFAOYSA-N
rxn:4:196450:222925,Fc1ccc(-c2ccc(-c3ccc(C4CNC4)c(C(F)(F)F)c3)nc2)cc1F,HCQJQKCRQCLEEX-UHFFFAOYSA-N
rxn:4:196526:226155,CC(=O)c1cc(-c2ccc(C3CCOC3)nc2F)cc(C2CC2)c1,YLEMHDZAQPTZEF-UHFFFAOYSA-N
rxn:4:196868:227769,COc1ncc([N+](=O)[O-])cc1-c1ccc(C2CCCCO2)nc1F,RKPVEYQHYBLQEB-UHFFFAOYSA-N
rxn:4:198259:222925,Cc1nc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)ccc1F,ODZPZAQTFZDESS-UHFFFAOYSA-N
rxn:4:198540:222803,Fc1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)ccc2cc[nH]c12,CKNXRKJUWHJKOD-UHFFFAOYSA-N
rxn:4:198826:222803,Fc1ccc2cc(-c3ccc(C4CCNC4)c(C(F)(F)F)c3)cnc2c1F,UMADNAVEYFBWQP-UHFFFAOYSA-N
rxn:4:202969:222517,NOCc1ccc([N+](=O)[O-])cc1-c1ccc(F)c(C(=O)Nc2ccc(F)c(Cl)c2)c1,ZKFBJZPLOZGFLM-UHFFFAOYSA-N
rxn:4:203154:227964,CC1(c2cncc(-c3cnc(OCC4CCC4)nc3)c2)CC1,YPLYCENEUXMTCW-UHFFFAOYSA-N
rxn:4:203154:228021,CC(=O)c1cc(C)cc(-c2cnc(OCC3CCC3)nc2)c1,IMWIQUPUTGTFQG-UHFFFAOYSA-N
rxn:4:203190:228222,CC(C)c1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cc(F)n1,IQBZNASKJUJGGN-UHFFFAOYSA-N
rxn:4:205037:225621,Cc1cc(-c2cc([N+](=O)[O-])cc(F)c2C#N)ccc1OC1CCOC1,BXODRURUTKFRCE-UHFFFAOYSA-N
rxn:4:205037:226432,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(C2CCCC2)nc1F,WRPMJMHFZONVKL-UHFFFAOYSA-N
rxn:4:205045:225679,N#Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCCCC3)cc2F)c1F,MMLOHIXAGPWIRS-UHFFFAOYSA-N
rxn:4:205264:226017,COc1cc(-c2cc([N+](=O)[O-])cc(C)c2C#N)ccc1OC(F)(F)F,FRQOWLCVHIOCEK-UHFFFAOYSA-N
rxn:4:205980:222959,Cc1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)cn2)ccc1C1CCNCC1,QQCDTWUNCCABJA-UHFFFAOYSA-N
rxn:4:205990:223002,Fc1cc(C2CCNCC2)ccc1-c1ncc(-c2ccc(C(F)(F)F)cc2)cn1,PAQWCCBACAUFFA-UHFFFAOYSA-N
rxn:4:206006:222589,OC1CCN(CCOc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)cc2Cl)CC1,ADCKDGLZDQHPAF-UHFFFAOYSA-N
rxn:4:208231:222803,COc1nc(Cl)ncc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,CGCKVVXEIVYASI-UHFFFAOYSA-N
rxn:4:208261:225806,C#Cc1ncc(-c2cnc(OC3CCCC3)cc2F)c(C)n1,NCVZPCDKVFMNGQ-UHFFFAOYSA-N
rxn:4:208261:225923,C#Cc1ncc(-c2cnc(OC3CCCC3)nc2Cl)c(C)n1,FTQMHIMVFPROJI-UHFFFAOYSA-N
rxn:4:209963:225741,CCCCOc1c(F)cc(-c2cc([N+](=O)[O-])cc3cc[nH]c23)cc1Cl,RUSPTYCKLWQZOC-UHFFFAOYSA-N
rxn:4:209963:225879,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)cc2F)c2[nH]ccc2c1,ZDMFACDMVKSZCI-UHFFFAOYSA-N
rxn:4:210224:225802,O=[N+]([O-])c1cc(-c2ccc(OC3CCCC3)nc2F)c2ncccc2c1,ZRZPEBFQKXUBFT-UHFFFAOYSA-N
rxn:4:217244:225201,N#Cc1c[nH]c2c(-c3ccc(OC4CCCC4)c(F)c3F)ccnc12,IGRQIPWWBXXKOJ-UHFFFAOYSA-N
rxn:4:217311:225061,CC1CCN(c2ccc(-c3cc([N+](=O)[O-])cc4cn[nH]c34)c(F)c2)CC1,JKMGEMCFBPASQB-UHFFFAOYSA-N
rxn:4:217311:225868,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)c(F)c2)c2[nH]ncc2c1,JVVVRLXKDZPWKH-UHFFFAOYSA-N
rxn:4:178198:222405,COC(=O)c1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2C)cc1,YLDZIPCGSUJYFH-UHFFFAOYSA-N
rxn:4:180084:227227,CC(=O)c1cc(-c2ccc(OCC3CC3)nc2)cc(C(C)C)c1,AEVFUVQTPDGMSV-UHFFFAOYSA-N
rxn:4:184393:225835,COC(=O)Cc1ccc(C#N)c(-c2cnc(-c3ccc(F)cc3)nc2)c1C(F)F,GDZUFMLKVUTRQG-UHFFFAOYSA-N
rxn:4:188380:226155,CCOC(=O)c1ccc(-c2cc(C(C)=O)cc(C3CC3)c2)c(Cl)n1,DXRLPGRZWIGQBJ-UHFFFAOYSA-N
rxn:4:191269:223007,Fc1cc(-c2ccc(OC(F)F)nc2)cc(C2CCNCC2)c1,HIMQPIWXLWROKS-UHFFFAOYSA-N
rxn:4:191274:223000,Fc1cc(-c2ccc(Cl)nc2OC(F)F)ccc1C1CCCNC1,NBXFPVHZVIPNLZ-UHFFFAOYSA-N
rxn:4:191302:223000,Fc1cc(-c2ncc(OC(F)F)cc2F)ccc1C1CCCNC1,DDLJRPBIVDLXSB-UHFFFAOYSA-N
rxn:4:191443:222925,C#Cc1cnc(OC)c(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c1,RFEAOAVUFFBWRY-UHFFFAOYSA-N
rxn:4:193285:224013,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1)N1CCOCC1,HIAISVZWANKEGX-UHFFFAOYSA-N
rxn:4:193502:225314,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCCCC1,QOYFPSJHYXKBBM-UHFFFAOYSA-N
rxn:4:195122:223000,Fc1cnc(-c2ccc(C3CCCNC3)c(F)c2)cc1C(F)F,UWAUQRIITXHCFJ-UHFFFAOYSA-N
rxn:4:195808:225802,Fc1nc(OC2CCCC2)ccc1-c1nccc(C2CC2)c1F,ITSVDLJFXQKWKF-UHFFFAOYSA-N
rxn:4:196851:226155,CC(=O)c1cc(-c2ccc(C3CCOC3)nc2C)cc(C2CC2)c1,LDJUILOKSZKTLB-UHFFFAOYSA-N
rxn:4:196856:226155,CC(=O)c1cc(-c2ccc(C3CCCCO3)nc2)cc(C2CC2)c1,SQDMXPPTYQDEAM-UHFFFAOYSA-N
rxn:4:198289:222511,Cc1c(Cl)ncc(-c2cc(C(=O)NC3CCCCC3)cc([N+](=O)[O-])c2)c1F,UPFKKQVUBFLPFH-UHFFFAOYSA-N
rxn:4:202963:226336,CCCOc1cnc(-c2cc(C#N)c(C3CC3)cc2Cl)cn1,KSWFVPKCLNFCFX-UHFFFAOYSA-N
rxn:4:203154:226340,N#Cc1cc(-c2cnc(OCC3CCC3)nc2)c(Cl)c(C2CC2)c1,KYHUTVLUKHYJPC-UHFFFAOYSA-N
rxn:4:203154:227441,Clc1cc(-c2cnc(OCC3CCC3)nc2)cnc1C1CCC1,LORZWMTTXJMJOX-UHFFFAOYSA-N
rxn:4:203190:227447,Fc1ccc(C2CC2)c(F)c1-c1cnc(OCC2CC(F)(F)C2)nc1,ZRPTYJFJZVJHHU-UHFFFAOYSA-N
rxn:4:203190:227524,COc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(F)cc1C#N,KVOUXNRGQQAIJM-UHFFFAOYSA-N
rxn:4:203190:228021,CC(=O)c1cc(C)cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,VEUIKBFQLOYTEJ-UHFFFAOYSA-N
rxn:4:203190:228126,COc1ccc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(C#N)c1,IOUIRUSCOFQWEL-UHFFFAOYSA-N
rxn:4:203190:228220,CC(C)c1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(F)cn1,URQWXAGYIXIFHA-UHFFFAOYSA-N
rxn:4:203190:228246,CC(=O)c1ccc(Cl)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,CYCQKYPKSOADHE-UHFFFAOYSA-N
rxn:4:203190:228371,N#Cc1c(F)ccc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1F,LRXUVNIASLVPEV-UHFFFAOYSA-N
rxn:4:203190:228524,FC1(F)CC(COc2ncc(-c3cnc4c(c3)CCC4)cn2)C1,PPFZDNYJOCZUQV-UHFFFAOYSA-N
rxn:4:203190:228924,COc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cc(Cl)n1,MYOZDLOJBILYEB-UHFFFAOYSA-N
rxn:4:203190:229023,Cc1cc(C)c(-c2cnc(OCC3CC(F)(F)C3)nc2)cn1,DVIZUERKKJGAMC-UHFFFAOYSA-N
rxn:4:205264:224743,Cc1cc([N+](=O)[O-])cc(-c2c(F)cc(C(=O)OC(C)(C)C)cc2F)c1C#N,MOSXOGFYRUAOOX-UHFFFAOYSA-N
rxn:4:205264:227381,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCC3)nc2)c1C#N,DKMOBQOWCLRGLG-UHFFFAOYSA-N
rxn:4:217311:225055,CC1CCCN(c2ccc(-c3cc([N+](=O)[O-])cc4cn[nH]c34)c(Cl)c2)C1,ZNGVICCZTHKHSS-UHFFFAOYSA-N
rxn:4:217338:226012,O=[N+]([O-])c1cc(-c2ccc(OCC(F)(F)F)cc2F)c2cn[nH]c2c1,LINWFUDFGJPSGQ-UHFFFAOYSA-N
rxn:4:223724:212748,CCCC(C)Oc1ccc(-c2ccc(-c3cc(CN4CCCCC4)cc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)c3)cc2)cc1,HDUIKQGVEVBWTO-UHFFFAOYSA-N
rxn:4:175856:222405,CCc1cc(-c2cccc(C3NC(=O)NC3=O)c2)ccc1-c1ccc(OC(F)(F)F)cc1,PDYMTYDWRFLJJQ-UHFFFAOYSA-N
rxn:4:180300:222405,CCc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)c(F)c2)cc1,MPGGNCMVNLRHPB-UHFFFAOYSA-N
rxn:4:181557:225923,CC(=O)c1cc(C)c(F)c(-c2cnc(OC3CCCC3)nc2Cl)c1,YVWIHWHWMQYSJN-UHFFFAOYSA-N
rxn:4:186750:225314,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCC(F)(F)C1,ZTRVENNJAVHMQS-UHFFFAOYSA-N
rxn:4:189785:225839,COc1c(-c2cnc(-c3cccc(F)c3)nc2)cc([N+](=O)[O-])cc1C(C)(C)C,IYZNFFQAEUBVRV-UHFFFAOYSA-N
rxn:4:191269:222998,Fc1cc(-c2ccc(OC(F)F)nc2)cc(C2CCCNC2)c1,YSRYOXCOOHKTAV-UHFFFAOYSA-N
rxn:4:191269:223000,Fc1cc(-c2ccc(OC(F)F)nc2)ccc1C1CCCNC1,JOXCKJYGUWTEEJ-UHFFFAOYSA-N
rxn:4:191283:223000,Fc1cc(-c2ccc(SC(F)(F)F)nc2)ccc1C1CCCNC1,AVJMQYQHGMFTOA-UHFFFAOYSA-N
rxn:4:191302:223002,Fc1cc(C2CCNCC2)ccc1-c1ncc(OC(F)F)cc1F,TWBIVSMZMMOCCK-UHFFFAOYSA-N
rxn:4:191315:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(OC(F)(F)F)nc1Cl,WYLYVZMXZWLDAV-UHFFFAOYSA-N
rxn:4:192817:222846,N#Cc1ccc(C2CCCNC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,HUCCCJYLKZUUNY-UHFFFAOYSA-N
rxn:4:195068:223000,Fc1cc(-c2ccc(C3CCCNC3)c(F)c2)ccc1N=C=S,LTJODJQMPQASEP-UHFFFAOYSA-N
rxn:4:195177:222925,O=[N+]([O-])c1cc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c(F)cc1F,DFJHHKQFJGEDMU-UHFFFAOYSA-N
rxn:4:195665:227381,Cc1c(-c2cnc(C3CCCC3)nc2)cnc(F)c1C(F)F,BZEBNZWABWVDGU-UHFFFAOYSA-N
rxn:4:203154:228440,COc1cc(Cl)c(F)c(-c2cnc(OCC3CCC3)nc2)c1,DVWNAIFCTHCNPJ-UHFFFAOYSA-N
rxn:4:203190:227360,CCC(=O)c1ccc(Cl)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,DDRGIAFDEZSKRM-UHFFFAOYSA-N
rxn:4:203190:228145,COc1ccc(C#N)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,LIQQIUORECEIKK-UHFFFAOYSA-N
rxn:4:203190:228369,Cc1ccc([N+](=O)[O-])cc1-c1cnc(OCC2CC(F)(F)C2)nc1,DFEAQEWXOBKXJU-UHFFFAOYSA-N
rxn:4:203190:228375,N#Cc1ccc(F)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1F,ZNRDXLOXPPENFY-UHFFFAOYSA-N
rxn:4:203190:228761,COc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cnc1C,WVLLHGVAXIKLTD-UHFFFAOYSA-N
rxn:4:203190:229072,CSc1cncc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,WUAQJQHLEMWXLH-UHFFFAOYSA-N
rxn:4:204978:223000,Fc1cc(-c2cnc(OC(F)F)nc2)ccc1C1CCCNC1,HCPCZCXJEFVZSR-UHFFFAOYSA-N
rxn:4:205037:225201,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(OC2CCCC2)c(F)c1F,HIJMQOWPJZWNID-UHFFFAOYSA-N
rxn:4:205264:225802,Cc1cc([N+](=O)[O-])cc(-c2ccc(OC3CCCC3)nc2F)c1C#N,VTMWPWJRULRLRY-UHFFFAOYSA-N
rxn:4:205264:226480,CCCCOc1ccc(-c2cc([N+](=O)[O-])cc(C)c2C#N)c(F)n1,UVXPYCHJUPRZFH-UHFFFAOYSA-N
rxn:4:205264:226587,Cc1cc([N+](=O)[O-])cc(-c2cnc(OC3CCC3)cc2F)c1C#N,PSABCCZXSHAARK-UHFFFAOYSA-N
rxn:4:205264:226730,Cc1cc([N+](=O)[O-])cc(-c2cnc(OC3CCC3)nc2Cl)c1C#N,YHURKCDKWJWTEL-UHFFFAOYSA-N
rxn:4:205612:226155,CC(=O)c1cc(-c2cnc(CC(C)C)nc2)cc(C2CC2)c1,MBDVHKNPONPDGM-UHFFFAOYSA-N
rxn:4:206027:226340,N#Cc1cc(-c2cnc(OC3CCCC3)cn2)c(Cl)c(C2CC2)c1,ROTYISOHOBOLEL-UHFFFAOYSA-N
rxn:4:217311:224966,O=[N+]([O-])c1cc(-c2ccc(OCC3CCOCC3)cc2)c2[nH]ncc2c1,DPSCBNUBIWVGFK-UHFFFAOYSA-N
rxn:4:217311:224969,Cc1cc(-c2cc([N+](=O)[O-])cc3cn[nH]c23)ccc1C(=O)OC(C)(C)C,SEUGYTIYHCNDCI-UHFFFAOYSA-N
rxn:4:217311:225209,Cc1nc(N2CCCCC2C)ncc1-c1cc([N+](=O)[O-])cc2cn[nH]c12,NONOAZYHJCNNDC-UHFFFAOYSA-N
rxn:4:217545:225677,Cc1c([N+](=O)[O-])cc(-c2ccc(C3CCCCC3)nc2F)c2[nH]ncc12,ZKZPLOATYMLFFH-UHFFFAOYSA-N
rxn:4:228097:185749,CN(C)Cc1cncc(-c2cc(OC(C(F)(F)F)C(F)(F)F)ccn2)c1,GRWNYXDYBOYDTN-UHFFFAOYSA-N
rxn:4:178206:222405,COC(=O)c1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2C)cc1F,FJKACWHCSIBLIS-UHFFFAOYSA-N
rxn:4:178260:222405,CCc1cc(-c2cccc(C3NC(=O)NC3=O)c2)ccc1-c1ccc(OC)cc1,RMXHGQWIFGITET-UHFFFAOYSA-N
rxn:4:186750:225316,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3cccc(F)c3)nc2Cl)c1)N1CCC(F)(F)C1,XDHIHPLQVAZUQL-UHFFFAOYSA-N
rxn:4:188221:224014,O=C(C[N+](=O)[O-])c1ccc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)cc1,XFXVBQJCSAEIMG-UHFFFAOYSA-N
rxn:4:191266:223000,Fc1cc(-c2ccc(OC(F)F)cn2)ccc1C1CCCNC1,JCILUKXZXWZORL-UHFFFAOYSA-N
rxn:4:192843:222847,N#Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc(C2CCCNC2)c1,KTHBTRCKYPWQID-UHFFFAOYSA-N
rxn:4:195104:223004,Fc1cc(-c2cnc(C(F)F)cc2Cl)ccc1C1CCNCC1,VCGKQDNBSIXYFG-UHFFFAOYSA-N
rxn:4:195151:223007,Fc1cc(-c2ccc(N=C=S)c(F)c2F)cc(C2CCNCC2)c1,CLKPHRONUJBAQS-UHFFFAOYSA-N
rxn:4:195613:226685,Cc1c(Cl)cc([N+](=O)[O-])cc1-c1cnc(C2CCOCC2)nc1,GLSMDLUMFITIEE-UHFFFAOYSA-N
rxn:4:195816:223000,COc1ncc(-c2ccc(C3CCCNC3)c(F)c2)c(C)c1Cl,WKVIBCBIIVIBPI-UHFFFAOYSA-N
rxn:4:196761:226155,CC(=O)c1cc(-c2ccc(C3CC(=O)CCO3)nc2)cc(C2CC2)c1,WODHSYNYIQUOFE-UHFFFAOYSA-N
rxn:4:196853:226155,CC(=O)c1cc(-c2ccc(C3CCCOC3)nc2)cc(C2CC2)c1,MFQGSULAFXBKFZ-UHFFFAOYSA-N
rxn:4:198287:222803,Cc1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cnc(Cl)c1F,PPSHGPFUHPDDKK-UHFFFAOYSA-N
rxn:4:203146:226354,COc1cc(-c2cnc(OCC3CCC3)cn2)c(Cl)c(C2CC2)c1,ZNIBNRMGXSEBID-UHFFFAOYSA-N
rxn:4:203146:226777,Cc1cc(-c2cnc(OCC3CCC3)cn2)cc(OC(F)F)c1F,MTWSOPYXZVYUBI-UHFFFAOYSA-N
rxn:4:203154:226155,CC(=O)c1cc(-c2cnc(OCC3CCC3)nc2)cc(C2CC2)c1,SRTNMNVXXLDZJV-UHFFFAOYSA-N
rxn:4:203190:226336,N#Cc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(Cl)cc1C1CC1,OVYXWYSPOXXVFM-UHFFFAOYSA-N
rxn:4:203190:227861,FC1(F)CC(COc2ncc(-c3cnc4c(c3)CCCC4)cn2)C1,ANIFKXSNLIIVOR-UHFFFAOYSA-N
rxn:4:203190:228218,Fc1cnc(C2CC2)cc1-c1cnc(OCC2CC(F)(F)C2)nc1,VXEJFUSMSJFHGJ-UHFFFAOYSA-N
rxn:4:203190:228912,COc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cnc1Cl,PZRDVLRPXGXOSN-UHFFFAOYSA-N
rxn:4:205037:227381,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1cnc(C2CCCC2)nc1,CMBNQJOYLXEWRR-UHFFFAOYSA-N
rxn:4:205038:225881,N#Cc1c(F)cc(-c2ccc(C3CCOCC3)nc2F)cc1[N+](=O)[O-],MEXPUWSVRPVTJU-UHFFFAOYSA-N
rxn:4:205264:225683,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCOC3)nc2C)c1C#N,ANJZPGFYLOHKPC-UHFFFAOYSA-N
rxn:4:205264:226432,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCC3)nc2F)c1C#N,FMVNNQQUYKZWNL-UHFFFAOYSA-N
rxn:4:205264:226509,Cc1cc([N+](=O)[O-])cc(-c2ccc(OCC(C)C)nc2F)c1C#N,HKZDICGLYBLXPP-UHFFFAOYSA-N
rxn:4:206526:228021,CC(=O)c1cc(C)cc(-c2cnc(OC3CCC(F)(F)CC3)nc2)c1,QEGYRWTUXUHIIT-UHFFFAOYSA-N
rxn:4:208301:225320,Cc1cc(C#N)ncc1-c1ccc(N2CCOCC2)c(F)c1F,YGLQOJBMROIGCL-UHFFFAOYSA-N
rxn:4:209963:224848,CC[C@H]1CC[C@H](c2ccc(-c3cc([N+](=O)[O-])cc4cc[nH]c34)cc2)CC1,ZAWJIYKWKWRVEX-WKILWMFISA-N
rxn:4:209963:225234,O=[N+]([O-])c1cc(-c2ccc(N3CCCCC3)c(F)c2F)c2[nH]ccc2c1,UVBBVQFTKQZVBU-UHFFFAOYSA-N
rxn:4:215329:222803,COc1nc(C#N)ncc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,ZNONGGGXPQHEMY-UHFFFAOYSA-N
rxn:4:217311:224705,CC1CCN(c2ccc(-c3cc([N+](=O)[O-])cc4cn[nH]c34)c(F)c2F)CC1,NCUFRRDZHACNOL-UHFFFAOYSA-N
rxn:4:217311:225879,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)cc2F)c2[nH]ncc2c1,YGHXLXDNTKRCDE-UHFFFAOYSA-N
rxn:4:217545:225053,Cc1c([N+](=O)[O-])cc(-c2ccc(N3CCCCC3C)cc2F)c2[nH]ncc12,MPXHWQRKIXKCKL-UHFFFAOYSA-N
rxn:4:173617:222389,CCOC(=O)c1c(C)oc2cc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c(OC(=O)c3ccccc3)cc12,HUHTZCCWAJULRL-UHFFFAOYSA-N
rxn:4:179238:226572,COc1cc(OC)c(-c2cnc(OC3CCCC3)nc2)cc1F,HSKPFYJMMRMFGT-UHFFFAOYSA-N
rxn:4:180945:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(C(F)F)cc1Cl,USKPOGPOZJYHOB-UHFFFAOYSA-N
rxn:4:181232:225923,CC(=O)c1cc(-c2cnc(OC3CCCC3)nc2Cl)cc(Cl)c1F,YKCPJOGNFOYIQF-UHFFFAOYSA-N
rxn:4:181251:225923,CC(=O)c1cc(F)c(F)c(-c2cnc(OC3CCCC3)nc2Cl)c1,RTEBETAFLIXJQG-UHFFFAOYSA-N
rxn:4:186750:226814,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3ccco3)nc2Cl)c1)N1CCC(F)(F)C1,PIRCXSQGWBCKKX-UHFFFAOYSA-N
rxn:4:193122:225316,O=C(c1cc(F)c(F)c(-c2cnc(-c3cccc(F)c3)nc2Cl)c1)N1CCCC1,REJNLUBCGOEDMR-UHFFFAOYSA-N
rxn:4:193122:225835,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccc(F)cc3)nc2)c1)N1CCCC1,IGBLPJFZSIHMHO-UHFFFAOYSA-N
rxn:4:195139:223004,Fc1cc(-c2cnc(C(F)F)c(Cl)c2)ccc1C1CCNCC1,CNAZTCKJBINHQZ-UHFFFAOYSA-N
rxn:4:195612:227381,Cc1cc(-c2cnc(C3CCCC3)nc2)cc([N+](=O)[O-])c1Cl,LBSLYOGECMVFFG-UHFFFAOYSA-N
rxn:4:196154:226155,CC(=O)c1cc(-c2ccc(C3OCCO3)nc2)cc(C2CC2)c1,HIFAZDANXXQCOI-UHFFFAOYSA-N
rxn:4:196816:226155,CC(=O)c1cc(-c2ccc(C3CCOCC3)cn2)cc(C2CC2)c1,NTEXWICJMCTCRQ-UHFFFAOYSA-N
rxn:4:196866:226155,CC(=O)c1cc(-c2ccc(C3CCCOC3)nc2F)cc(C2CC2)c1,HUQDCBVYZRZYFV-UHFFFAOYSA-N
rxn:4:203190:227527,CCOc1ccc(F)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1Cl,DAUQFUONEKXNGV-UHFFFAOYSA-N
rxn:4:203190:228570,FC1(F)CC(COc2ncc(-c3cncc(C4CC4)c3)cn2)C1,OGJZKCXTRARDIM-UHFFFAOYSA-N
rxn:4:203190:228754,CSc1ncc(-c2cnc(OCC3CC(F)(F)C3)nc2)cc1C,MUUHNDPOTREBAN-UHFFFAOYSA-N
rxn:4:203190:229017,Cc1cnc(C)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,GQKTXNIXLYGRBW-UHFFFAOYSA-N
rxn:4:204977:223002,Fc1cc(C2CCNCC2)ccc1-c1ncc(OC(F)F)cn1,LXYVMPIZPPKNAL-UHFFFAOYSA-N
rxn:4:204997:222803,N#CCc1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cn1,VDHPZOJXZPQXLN-UHFFFAOYSA-N
rxn:4:205037:225653,CC1CCCCN1c1ccc(-c2cc([N+](=O)[O-])cc(F)c2C#N)cn1,VLFRZPCOINPREC-UHFFFAOYSA-N
rxn:4:205037:225674,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1cnc(C2CCCCC2)cc1F,GWJFNPRJGCZUOR-UHFFFAOYSA-N
rxn:4:205163:226572,CCOc1nc(Cl)ncc1-c1cnc(OC2CCCC2)nc1,UZPLURVGHCWLPS-UHFFFAOYSA-N
rxn:4:205264:225601,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3(C#N)CCC3)cc2F)c1C#N,NZLZOOLCODVHNT-UHFFFAOYSA-N
rxn:4:205689:226155,CC(=O)c1cc(-c2cnc(OC3CCOC3)nc2Cl)cc(C2CC2)c1,FKUWEQVXIRUDBS-UHFFFAOYSA-N
rxn:4:206032:226326,N#CC1(c2cccc(-c3ccc(OC4CCCC4)nn3)c2F)CC1,ZOBZNLLZPRGBTF-UHFFFAOYSA-N
rxn:4:206032:226340,N#Cc1cc(-c2ccc(OC3CCCC3)nn2)c(Cl)c(C2CC2)c1,PLPNQGIHZYHJBM-UHFFFAOYSA-N
rxn:4:208038:224352,N#Cc1cc(Cl)ncc1-c1ccc(C2CCCOC2)c(C(F)(F)F)c1,CJMBYCXKODEJSQ-UHFFFAOYSA-N
rxn:4:208238:222925,CSc1ncc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c(F)n1,SAEQCPNKMXITGS-UHFFFAOYSA-N
rxn:4:208301:225677,Cc1cc(C#N)ncc1-c1ccc(C2CCCCC2)nc1F,ZVXADEIAEXUXGU-UHFFFAOYSA-N
rxn:4:209963:225979,O=[N+]([O-])c1cc(-c2cnc(N3CCOCC3)c(Cl)c2)c2[nH]ccc2c1,ANKQZVXWKUSQCB-UHFFFAOYSA-N
rxn:4:209970:225879,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)cc2F)cc2[nH]ccc12,YZEOFEMAGSKHHA-UHFFFAOYSA-N
rxn:4:210209:225884,COc1cc(-c2ccc(C3COCCO3)c(F)c2)cn2ncc(Cl)c12,VJBOCMDYFXOXII-UHFFFAOYSA-N
rxn:4:210248:225320,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)c(F)c2F)c2cccnc2c1,HPFXDQJFJRDUCZ-UHFFFAOYSA-N
rxn:4:210326:225884,Cc1cc2c(C#N)cc(-c3ccc(C4COCCO4)c(F)c3)cc2[nH]1,PWTACKDQDGWPDQ-UHFFFAOYSA-N
rxn:4:217223:225201,N#Cc1cc(-c2ccc(OC3CCCC3)c(F)c2F)c2nc[nH]c2c1,HHOZTWWHNVYELR-UHFFFAOYSA-N
rxn:4:217259:225197,N#Cc1cc2nc[nH]c2cc1-c1cc(F)c(OC2CCCC2)c(Cl)c1,QHKJLSVXBMMHJG-UHFFFAOYSA-N
rxn:4:217311:225336,O=[N+]([O-])c1cc(-c2ccc(COCC(F)(F)F)cc2F)c2[nH]ncc2c1,SWBFTBFLUHDNQV-UHFFFAOYSA-N
rxn:4:224013:189846,O=C(CN1C(=O)CCCC1=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1,AETICSNTHGQJEY-UHFFFAOYSA-N
rxn:4:178074:222405,Cc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1-c1cccc(C2NC(=O)NC2=O)c1,LRRLMJNNZCCOOB-UHFFFAOYSA-N
rxn:4:178262:222405,CCc1cc(-c2cccc(C3NC(=O)NC3=O)c2)ccc1-c1cccc(OC)c1,HTTXWUAYVBWXGW-UHFFFAOYSA-N
rxn:4:186545:226814,O=C(ON1C(=O)CCC1=O)c1cc(-c2cnc(-c3ccco3)nc2Cl)c(C(F)(F)F)cc1F,IOYWMRAUXRYXQG-UHFFFAOYSA-N
rxn:4:186750:226815,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3ccsc3)nc2Cl)c1)N1CCC(F)(F)C1,TZIASFJLXAAYRM-UHFFFAOYSA-N
rxn:4:188744:228482,COc1cc(-c2ccc([N+](=O)[O-])cc2Cl)ccc1C=C[N+](=O)[O-],SBSSHJVAVLSIPB-UHFFFAOYSA-N
rxn:4:189952:224001,COc1c(Cl)cc(C(=O)N2CCOCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)c(Cl)c1,BNKNJYDBNWBXEP-UHFFFAOYSA-N
rxn:4:191280:223000,Fc1cc(-c2ncc(OC(F)F)cc2Cl)ccc1C1CCCNC1,TVWMOHJYKYAXHI-UHFFFAOYSA-N
rxn:4:191309:223000,Fc1cc(-c2ccc(OC(F)F)c(F)n2)ccc1C1CCCNC1,JFGCIXXKZZTGPD-UHFFFAOYSA-N
rxn:4:193758:225314,CC1CCCN(C(=O)c2ccc(F)c(-c3cnc(-c4ccc(F)cc4)nc3Cl)c2)C1,YHRCJVJVMBOCOD-UHFFFAOYSA-N
rxn:4:194937:222803,C#Cc1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cc1F,IJPDUIREGSOGAQ-UHFFFAOYSA-N
rxn:4:195068:222803,Fc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)ccc1N=C=S,GTQOYTHCUCIENK-UHFFFAOYSA-N
rxn:4:195144:223000,Fc1cc(-c2cnc(C(F)F)c(F)c2)ccc1C1CCCNC1,WGOIRNDBZQLGSR-UHFFFAOYSA-N
rxn:4:195704:225881,Cc1c(F)c(-c2ccc(C3CCOCC3)nc2F)cc([N+](=O)[O-])c1F,PPOJDQLTIASOQV-UHFFFAOYSA-N
rxn:4:196951:224331,CN1CCCC1c1cccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,AVTNELMTNCWIOR-UHFFFAOYSA-N
rxn:4:198590:222925,FC(F)(F)c1cc(-c2ccc3c(n2)OCCO3)ccc1C1CNC1,LWJKWOCWZIBPBA-UHFFFAOYSA-N
rxn:4:203190:225946,CC(=O)c1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cc(C(F)(F)F)c1,MVFBWYCZUGNNSZ-UHFFFAOYSA-N
rxn:4:203190:228118,COc1cccc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1C#N,FZXMBTALXVMTCY-UHFFFAOYSA-N
rxn:4:203190:228324,COc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(OC)cn1,BTNPVHIYPBSLQS-UHFFFAOYSA-N
rxn:4:203190:228603,CC(=O)c1cccc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,YCDLOKGMUCQVFW-UHFFFAOYSA-N
rxn:4:203215:226432,O=[N+]([O-])c1ccccc1Oc1cncc(-c2ccc(C3CCCC3)nc2F)c1,YTEXORHVDREOEY-UHFFFAOYSA-N
rxn:4:205045:226382,N#Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCCC3)nc2)c1F,DTDFQWBHXCHXPA-UHFFFAOYSA-N
rxn:4:205264:226675,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCC3)nc2Cl)c1C#N,GUFHSDOETKRKOT-UHFFFAOYSA-N
rxn:4:206000:223008,Fc1ccc(C2CCNCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,YZBSLTFLMOPSJO-UHFFFAOYSA-N
rxn:4:208261:223000,C#Cc1ncc(-c2ccc(C3CCCNC3)c(F)c2)c(C)n1,WBIHVBLFQAFZHP-UHFFFAOYSA-N
rxn:4:208295:225802,Cc1cnc(-c2ccc(OC3CCCC3)nc2F)cc1C#N,TVRQNPWJJXQFCZ-UHFFFAOYSA-N
rxn:4:208315:225320,Cc1c(-c2ccc(N3CCOCC3)c(F)c2F)cnc(Cl)c1C#N,QOCNILYTAHNZFH-UHFFFAOYSA-N
rxn:4:209230:226155,CC(=O)c1cc(-c2cnc(C3CCOC3)cn2)cc(C2CC2)c1,NTYZJDLOVSCDAZ-UHFFFAOYSA-N
rxn:4:209963:225770,O=[N+]([O-])c1cc(-c2c(F)cc(OCC3CC3)cc2F)c2[nH]ccc2c1,PQFQPBYSRZJWGF-UHFFFAOYSA-N
rxn:4:209963:225875,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)cc2Cl)c2[nH]ccc2c1,GNTHRRHKVSKJGG-UHFFFAOYSA-N
rxn:4:217311:225801,O=[N+]([O-])c1cc(-c2ccnc(OC3CCCC3)c2Cl)c2[nH]ncc2c1,JXZDMTYFRZVZPN-UHFFFAOYSA-N
rxn:4:225835:184346,CCOC(=O)CC(=O)c1cc(-c2cnc(-c3ccc(F)cc3)nc2)cnc1Cl,ISXWTPYQCWJMGB-UHFFFAOYSA-N
rxn:4:176137:223496,CC(C)(C)c1ccc(OCc2ccccc2)c(-c2ccc(F)c(N(Cc3ccccc3)Cc3ccccc3)c2)c1,IBJDTHGOKLZLPO-UHFFFAOYSA-N
rxn:4:177682:222405,O=C1NC(=O)C(c2cccc(-c3ccc(-c4cccc(OC(F)(F)F)c4)cc3F)c2)N1,FYNDQQOGGVEVIJ-UHFFFAOYSA-N
rxn:4:180084:227491,CC(=O)c1cc(-c2cnc(OC3CCC3)nc2)cc(C(C)C)c1,VJISEGZHKRKICQ-UHFFFAOYSA-N
rxn:4:186720:226822,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3cccs3)nc2Cl)c1)N1CCCC1,YDGIKKOFKLEJJA-UHFFFAOYSA-N
rxn:4:191280:223005,FC(F)Oc1cnc(-c2ccc(C3CCNCC3)c(Cl)c2)c(Cl)c1,YTAXNZDNLZECOT-UHFFFAOYSA-N
rxn:4:191281:223000,Fc1cc(-c2nccc(OC(F)F)c2Cl)ccc1C1CCCNC1,UZIXEJISZFZJGP-UHFFFAOYSA-N
rxn:4:191309:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(OC(F)F)c(F)n1,LXFXEENJFLSUOM-UHFFFAOYSA-N
rxn:4:192812:222857,COc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)cc(C2CCNCC2)c1,IXOKFIWPLIOKCF-UHFFFAOYSA-N
rxn:4:195097:223004,Fc1cc(-c2ccc(C(F)F)nc2Cl)ccc1C1CCNCC1,BNZBLHUIFMIJTB-UHFFFAOYSA-N
rxn:4:195128:222803,Fc1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cc1C(F)F,HGZCNNYPTZKGET-UHFFFAOYSA-N
rxn:4:195144:223005,Fc1cc(-c2ccc(C3CCNCC3)c(Cl)c2)cnc1C(F)F,DNBBJYLFDIDUEM-UHFFFAOYSA-N
rxn:4:195598:223062,Cc1c(N=C=S)ccc(-c2cnc(C3CCNCC3)cc2F)c1Cl,ATDMIKNFCROMSQ-UHFFFAOYSA-N
rxn:4:196853:226134,Cc1c(-c2ccc(C3CCCOC3)nc2)cc(C#N)cc1C1CC1,SRUQUOVGSUPMCB-UHFFFAOYSA-N
rxn:4:203017:225941,FC(F)(F)c1cc(-c2cnc(OCC3CC3)nc2)cnc1C1CC1,SCFVBXAPZPLJRA-UHFFFAOYSA-N
rxn:4:203017:227033,N#Cc1cc(-c2cnc(OCC3CC3)nc2)ccc1C1CC1,KURHPMBVWCVNIK-UHFFFAOYSA-N
rxn:4:203154:228247,CC(=O)c1ccc(F)c(-c2cnc(OCC3CCC3)nc2)c1,DAQAMZVGZMDHPO-UHFFFAOYSA-N
rxn:4:203190:225579,N#Cc1cc(-n2cccc2)ccc1-c1cnc(OCC2CC(F)(F)C2)nc1,VOBJFRISDLFZRU-UHFFFAOYSA-N
rxn:4:203190:226155,CC(=O)c1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cc(C2CC2)c1,MSACZJVSGJKPML-UHFFFAOYSA-N
rxn:4:203190:228112,COc1ccc(C#N)cc1-c1cnc(OCC2CC(F)(F)C2)nc1,KTFTYWMTPYDAFH-UHFFFAOYSA-N
rxn:4:203190:228114,COc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)ccc1C#N,RGVDWTCWKIUYJO-UHFFFAOYSA-N
rxn:4:203190:228133,N#CCc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)ccc1F,PJPCUOFXQZSHOG-UHFFFAOYSA-N
rxn:4:203190:228577,CC#Cc1cncc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,BCVMKYLZKAXZBU-UHFFFAOYSA-N
rxn:4:205264:223966,Cc1cc([N+](=O)[O-])cc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)c1C#N,CCYBYBHXZKPJPK-UHFFFAOYSA-N
rxn:4:206000:224755,O=C(c1ccc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N1CCOCC1,LWMIGDHSNJGHNH-UHFFFAOYSA-N
rxn:4:206243:225238,O=C(c1cncc(-c2cnc(-c3ccc(F)cc3)c(Cl)c2)c1)N1CCC(F)(F)C1,SVSRXLQVERNPJD-UHFFFAOYSA-N
rxn:4:208131:222803,FC(F)c1cnc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cn1,ALEOJMQIIZUHNM-UHFFFAOYSA-N
rxn:4:208261:222999,C#Cc1ncc(-c2cc(Cl)cc(C3CCCNC3)c2)c(C)n1,MWGXEHHBQQVUMV-UHFFFAOYSA-N
rxn:4:209620:226155,CC(=O)c1cc(-c2cnc(C3CCCCO3)cn2)cc(C2CC2)c1,WBNRKJAAPORSMK-UHFFFAOYSA-N
rxn:4:209760:227779,O=[N+]([O-])c1cc(F)c(F)c(-c2cnc(C3CCCCC3)nc2Cl)c1,MNIXFEVAICVHPP-UHFFFAOYSA-N
rxn:4:209969:225879,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)cc2F)c2cc[nH]c2c1,HBKXKNUHRIQYHM-UHFFFAOYSA-N
rxn:4:209970:225881,O=[N+]([O-])c1cc(-c2ccc(C3CCOCC3)nc2F)cc2[nH]ccc12,SAEQRMDOTLTUHV-UHFFFAOYSA-N
rxn:4:217311:225059,CC1CCN(c2ccc(-c3cc([N+](=O)[O-])cc4cn[nH]c34)c(Cl)c2)CC1,QNLMGWOIRICUJV-UHFFFAOYSA-N
rxn:4:217311:225884,O=[N+]([O-])c1cc(-c2ccc(C3COCCO3)c(F)c2)c2[nH]ncc2c1,DEALTFIXPRDNPW-UHFFFAOYSA-N
rxn:4:217311:226024,O=[N+]([O-])c1cc(-c2cccc(OCC(F)(F)F)c2F)c2[nH]ncc2c1,OBOMSZXVYZCXCL-UHFFFAOYSA-N
rxn:4:217338:225320,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)c(F)c2F)c2cn[nH]c2c1,KKEORJASRCTJMC-UHFFFAOYSA-N
rxn:4:217340:225766,CCCOc1c(F)cc(-c2cc([N+](=O)[O-])cc3nc[nH]c23)c(C)c1F,BDRWUQZBKGREAN-UHFFFAOYSA-N
rxn:4:222389:173470,CCOc1cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)ccc1C(=O)OCc1ccccc1,XVOBIEMHUUJNJB-UHFFFAOYSA-N
rxn:4:173622:222389,CCOC(=O)c1c(C)oc2cc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c(OC(=O)c3ccccc3F)cc12,JEGZGLILSZJQSB-UHFFFAOYSA-N
rxn:4:175943:222405,CCCCc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)c(F)c1,RIQZPMUJTNTKQZ-UHFFFAOYSA-N
rxn:4:177673:222405,O=C1NC(=O)C(c2cccc(-c3ccc(-c4cccc(OC(F)(F)F)c4)c(Cl)c3)c2)N1,RWFKYWLXQYIBQL-UHFFFAOYSA-N
rxn:4:178191:222405,COC(=O)c1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)c(C)c2)cc1,JRYITNTUMBHUSC-UHFFFAOYSA-N
rxn:4:181523:226675,CC(=O)c1cc(C)cc(-c2cnc(C3CCCC3)nc2Cl)c1,RYNATTFJRJMZSE-UHFFFAOYSA-N
rxn:4:186742:226815,O=C(c1cc(OC(F)(F)F)cc(-c2cnc(-c3ccsc3)nc2Cl)c1)N1CCCC1,HBEYXMATNXKIFW-UHFFFAOYSA-N
rxn:4:188744:227861,COc1cc(-c2cnc3c(c2)CCCC3)ccc1C=C[N+](=O)[O-],OIOLQFXFYPSXAL-UHFFFAOYSA-N
rxn:4:189958:224014,COc1c(F)cc(C(=O)N2CCOCC2)cc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1Cl,GAWZIAGBDQONGP-UHFFFAOYSA-N
rxn:4:191265:223000,Fc1cc(-c2cc(OC(F)F)ccn2)ccc1C1CCCNC1,OCZOAYPBLCPIPU-UHFFFAOYSA-N
rxn:4:191320:223000,Fc1cc(-c2ncc(OC(F)(F)F)cc2F)ccc1C1CCCNC1,XBZANSSWOPWKMO-UHFFFAOYSA-N
rxn:4:192813:222848,CCc1cc(-c2cncc(-c3cccc(C(F)(F)F)c3)c2)cc(C2CCCNC2)n1,JEHZHBCAAIWKRY-UHFFFAOYSA-N
rxn:4:192817:223001,Fc1ccc(C2CCCNC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,JKVJTDDKHXLBTE-UHFFFAOYSA-N
rxn:4:192843:222998,Fc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc(C2CCCNC2)c1,JHNCPFSZRIYWHM-UHFFFAOYSA-N
rxn:4:193258:224013,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(F)c1)N1CCOCC1,JRBQMBCETQVGMJ-UHFFFAOYSA-N
rxn:4:195062:222987,Cc1nc(C2CCNCC2)ccc1-c1ccc(N=C=S)cc1Cl,NJNBJSGBJKTILO-UHFFFAOYSA-N
rxn:4:195195:222803,FC(F)(F)c1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(Cl)n1,SWQVAZQIMNACMT-UHFFFAOYSA-N
rxn:4:195643:226432,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCC3)nc2F)c1F,OCNICTMXZKJDGD-UHFFFAOYSA-N
rxn:4:196712:226155,CC(=O)c1cc(-c2ccc(C3COCCC3=O)cn2)cc(C2CC2)c1,YWCSQEPUKZKIBJ-UHFFFAOYSA-N
rxn:4:202968:226356,CCCOc1ncc(-c2cc(OC)c(C3CC3)cc2Cl)cn1,YXYNKHYTNLNRNE-UHFFFAOYSA-N
rxn:4:203017:226777,Cc1cc(-c2cnc(OCC3CC3)nc2)cc(OC(F)F)c1F,ANIBQKUPAHWINI-UHFFFAOYSA-N
rxn:4:203018:225946,CCC(C#N)c1ccc(-c2cc(C(C)=O)cc(C(F)(F)F)c2)cn1,HAEQIJPFFIWCHD-UHFFFAOYSA-N
rxn:4:203190:227518,COc1ccc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(F)c1C#N,XSLJECXNIRCNCD-UHFFFAOYSA-N
rxn:4:203190:227531,COC(=O)c1cc(F)cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,ICLJVQWAYYWNJM-UHFFFAOYSA-N
rxn:4:203190:229171,Cc1ncc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(Cl)n1,ZNQINSHUHKWYBE-UHFFFAOYSA-N
rxn:4:205037:226275,Cc1cc(-c2cc([N+](=O)[O-])cc(F)c2C#N)cnc1OCC(C)C,SQRAVVQZLAOYGY-UHFFFAOYSA-N
rxn:4:205037:226476,CCCCOc1ncc(-c2cc([N+](=O)[O-])cc(F)c2C#N)cc1Cl,WXHUFOFMZNJZOW-UHFFFAOYSA-N
rxn:4:205037:227441,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1cnc(C2CCC2)c(Cl)c1,CMGVVNYBHVEGCC-UHFFFAOYSA-N
rxn:4:205264:227044,Cc1cc([N+](=O)[O-])cc(-c2ccc(C(=O)C3CC3)cc2)c1C#N,WSDAQXWSMJRQDS-UHFFFAOYSA-N
rxn:4:205264:227426,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCO3)nc2)c1C#N,JCFFDUBECAOMNH-UHFFFAOYSA-N
rxn:4:205721:225314,Fc1ccc(-c2ncc(-c3cnc(OC4COCC4(F)F)nc3)c(Cl)n2)cc1,ZHXVKXUKOWAVGV-UHFFFAOYSA-N
rxn:4:208339:223000,Fc1cc(-c2cnc(S(F)(F)(F)(F)F)nc2)ccc1C1CCCNC1,WKLVCWXTJZINCW-UHFFFAOYSA-N
rxn:4:209948:225320,N#Cc1cc(-c2ccc(N3CCOCC3)c(F)c2F)c2[nH]ccc2c1,QJVBBZGHDGQCLE-UHFFFAOYSA-N
rxn:4:217340:225813,Cc1c(-c2cc([N+](=O)[O-])cc3nc[nH]c23)cc(F)c(OC(C)C)c1F,KXBDXVLTPPSWOH-UHFFFAOYSA-N
rxn:4:217545:225300,Cc1c([N+](=O)[O-])cc(-c2ccc(OC3CCOCC3)nc2F)c2[nH]ncc12,LEWOCYAREPXKHH-UHFFFAOYSA-N
rxn:4:225088:206000,COc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1OCCN(C)C,CKGYKZIACHAJPP-UHFFFAOYSA-N
rxn:4:177457:222405,Cc1cc(OCC2CC2)c(F)cc1-c1cccc(C2NC(=O)NC2=O)c1,INBXKZYCKSHULD-UHFFFAOYSA-N
rxn:4:177858:222405,COc1ccc(C#Cc2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)cc1,DPUGGJSKFPVMSV-UHFFFAOYSA-N
rxn:4:180171:222405,COc1ccc(-c2cc(F)c(-c3cccc(C4NC(=O)NC4=O)c3)c(F)c2)cc1,AVFAWZUDKKDATF-UHFFFAOYSA-N
rxn:4:180171:223130,COc1ccc(-c2cc(F)c(-c3ccc(CN4CC(O)C4)cc3)c(F)c2)cc1,VREIGORPBNQJTN-UHFFFAOYSA-N
rxn:4:187360:224390,COc1cc(CN(C)C2CCOCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,AWZTXGUIYGXBJR-UHFFFAOYSA-N
rxn:4:188709:227020,C(#CC1CC1)c1cncc(-c2ccc(OCC3CC3)nc2)c1,GRFBKZHIHVYDSG-UHFFFAOYSA-N
rxn:4:188744:228761,COc1cc(-c2cnc(C)c(OC)c2)ccc1C=C[N+](=O)[O-],CWPIWGDEEARXLD-UHFFFAOYSA-N
rxn:4:194936:222803,C#Cc1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cc1Cl,UVKMMNXOMMWCFR-UHFFFAOYSA-N
rxn:4:195066:223002,Fc1cc(N=C=S)ccc1-c1ccc(C2CCNCC2)cc1F,CJDAWZQWASRMMB-UHFFFAOYSA-N
rxn:4:195095:223002,Fc1cc(C2CCNCC2)ccc1-c1cnc(Cl)c(C(F)F)c1,QBEZFVZBNMJNOK-UHFFFAOYSA-N
rxn:4:195146:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(N=C=S)c(F)c1Cl,WUHFSGZMUQMJKO-UHFFFAOYSA-N
rxn:4:195172:223002,O=[N+]([O-])c1cc(-c2ccc(C3CCNCC3)cc2F)cc(F)c1Cl,CEIMULCLXKKTQM-UHFFFAOYSA-N
rxn:4:195805:222803,Fc1nc(C2CC2)ccc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,SSJFFMNHGPDMSZ-UHFFFAOYSA-N
rxn:4:196868:227682,N#Cc1cc(-c2ccc(C3CCCCO3)nc2F)cc([N+](=O)[O-])c1,BFIJQKOGOITIRO-UHFFFAOYSA-N
rxn:4:202969:223680,COc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1-c1cc([N+](=O)[O-])ccc1CON,QGOSYKFRQOPSIC-UHFFFAOYSA-N
rxn:4:203146:228021,CC(=O)c1cc(C)cc(-c2cnc(OCC3CCC3)cn2)c1,LPJNWZXVIORGCJ-UHFFFAOYSA-N
rxn:4:203190:225862,Cc1cnn(-c2cc(F)cc(-c3cnc(OCC4CC(F)(F)C4)nc3)c2)c1,ZEMBVCJUEZCWJI-UHFFFAOYSA-N
rxn:4:203190:228224,Cc1cc(C#N)cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1Cl,JJGCUNQVDFPPBB-UHFFFAOYSA-N
rxn:4:203190:228340,COc1nc(C2CC2)sc1-c1cnc(OCC2CC(F)(F)C2)nc1,KHMTTXDPORFYDM-UHFFFAOYSA-N
rxn:4:204979:223000,Fc1cc(-c2cnc(OC(F)F)cn2)ccc1C1CCCNC1,TZBVRKCTOOEBAP-UHFFFAOYSA-N
rxn:4:205037:225802,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(OC2CCCC2)nc1F,RFIQAIKDQWPLJB-UHFFFAOYSA-N
rxn:4:205660:224596,COc1cc(N2CCCCC2C)ccc1-c1cnc(OC2CCSC2)nc1,YRLBVSUBBUHXGI-UHFFFAOYSA-N
rxn:4:208261:225868,C#Cc1ncc(-c2ccc(N3CCOCC3)c(F)c2)c(C)n1,MTMIUGGSQGGFAJ-UHFFFAOYSA-N
rxn:4:208261:225881,C#Cc1ncc(-c2ccc(C3CCOCC3)nc2F)c(C)n1,JLIZDAGYLWZCKV-UHFFFAOYSA-N
rxn:4:208313:225879,Cc1c(C#N)cnc(Cl)c1-c1ccc(N2CCOCC2)cc1F,BPJODNLPSWPDNW-UHFFFAOYSA-N
rxn:4:209806:224357,COc1nc2ccc(C(F)(F)F)cc2cc1-c1ccc(C2CN(C)CCO2)nc1,ZYYVIZZVLUJTBV-UHFFFAOYSA-N
rxn:4:209963:225684,Cc1nc(C2CCOCC2)ccc1-c1cc([N+](=O)[O-])cc2cc[nH]c12,RXOGWLCIMFMOEF-UHFFFAOYSA-N
rxn:4:210254:225674,N#Cc1cc[n+]([O-])c2cc(-c3cnc(C4CCCCC4)cc3F)ccc12,DSMQKHLLTDBGCC-UHFFFAOYSA-N
rxn:4:210394:225923,COc1ccc2c(Cl)ncnc2c1-c1cnc(OC2CCCC2)nc1Cl,NLLZYRUVYFAJCY-UHFFFAOYSA-N
rxn:4:216471:225201,CCc1ncnc(-c2ccc(OC3CCCC3)c(F)c2F)n1,LZMCLAIRHLRQOU-UHFFFAOYSA-N
rxn:4:224331:189559,O=C(CN1CCCC1=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,KUNZMFPZRIVAJB-UHFFFAOYSA-N
rxn:4:226623:187023,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3cccnc3)nc2)c1)N1CCC(F)(F)CC1,UTPFRVUXTMCARM-UHFFFAOYSA-N
rxn:4:179283:226572,Cc1cc(-c2cnc(OC3CCCC3)nc2)cc(C(=O)C(F)F)c1F,PZVCHYKWLIACGX-UHFFFAOYSA-N
rxn:4:180361:222405,COc1cc(-c2cccc(C)c2)ccc1-c1cccc(C2NC(=O)NC2=O)c1,ATGNLZRBFXAUOS-UHFFFAOYSA-N
rxn:4:184393:224390,COC(=O)Cc1ccc(C#N)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1C(F)F,NYHOPHWWAHRGHP-UHFFFAOYSA-N
rxn:4:184831:224013,COCCN(C)C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(C)c1,ZGPVDQHKSWPBFZ-UHFFFAOYSA-N
rxn:4:191289:223000,Fc1cc(-c2ccc(OC(F)(F)F)nc2)ccc1C1CCCNC1,UCLSLPYUOCNDEJ-UHFFFAOYSA-N
rxn:4:191309:222998,Fc1cc(-c2ccc(OC(F)F)c(F)n2)cc(C2CCCNC2)c1,UIYBVYZRQXHSMJ-UHFFFAOYSA-N
rxn:4:192812:222881,CC(C)(C)NC(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)c(F)c1,YWRIIOYDLAQVJY-UHFFFAOYSA-N
rxn:4:195076:223002,O=[N+]([O-])c1cc(-c2ccc(C3CCNCC3)cc2F)ccc1Cl,OUFXYALQNCUNTC-UHFFFAOYSA-N
rxn:4:195098:223002,Fc1cc(C2CCNCC2)ccc1-c1cnc(Cl)cc1C(F)F,XFGRAVHAQQOSGT-UHFFFAOYSA-N
rxn:4:197933:222982,Cc1cc(-c2ccc(CN3CC[C@@H](O)C3)cc2)ccc1-c1[nH]c2cc(F)c(Cl)cc2c1C,AXZGTEZTXSRDDR-OAQYLSRUSA-N
rxn:4:198199:222803,[O-][n+]1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)ccc1Cl,HJTDRXIUEDAOOZ-UHFFFAOYSA-N
rxn:4:202963:226155,CCCOc1cnc(-c2cc(C(C)=O)cc(C3CC3)c2)cn1,ARWMOFZYQLFYFR-UHFFFAOYSA-N
rxn:4:202969:224013,NOCc1ccc([N+](=O)[O-])cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,SRUDGKMJSQDKRA-UHFFFAOYSA-N
rxn:4:203190:227669,COc1c(F)c(C)cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1F,HGXOCYUQOGKGEX-UHFFFAOYSA-N
rxn:4:203190:228203,CC(C)c1ccc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(Cl)n1,IMDIDKRJSHRORP-UHFFFAOYSA-N
rxn:4:203190:228897,COc1ncc(F)cc1-c1cnc(OCC2CC(F)(F)C2)nc1,HTIYOOXKTPSRKL-UHFFFAOYSA-N
rxn:4:205036:223000,N#Cc1cc(F)c([N+](=O)[O-])cc1-c1ccc(C2CCCNC2)c(F)c1,NWMOKHNISUFEAE-UHFFFAOYSA-N
rxn:4:205045:226685,N#Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCOCC3)nc2)c1F,YDQQLDDHGMBPAU-UHFFFAOYSA-N
rxn:4:205059:222803,N#Cc1cc(C(F)(F)F)ncc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,STTTXJBAINWKHU-UHFFFAOYSA-N
rxn:4:205164:226340,CCOc1ncc(-c2cc(C#N)cc(C3CC3)c2Cl)c(Cl)n1,KKLOTJLKSKAMIV-UHFFFAOYSA-N
rxn:4:205264:226438,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCC3)cc2F)c1C#N,OYFTUFHWBQPZBS-UHFFFAOYSA-N
rxn:4:205988:225456,CN1CCC(c2ccc(-c3ncc(-c4cccc(C(F)(F)F)c4)cn3)cc2)CC1,XYHUFYQWMSENCK-UHFFFAOYSA-N
rxn:4:208261:223057,C#Cc1ncc(-c2cc(Cl)nc(C3CCCNC3)c2)c(C)n1,RXIJZWQRBNSTFY-UHFFFAOYSA-N
rxn:4:209963:225201,O=[N+]([O-])c1cc(-c2ccc(OC3CCCC3)c(F)c2F)c2[nH]ccc2c1,GLGYKPUWTUHVRL-UHFFFAOYSA-N
rxn:4:209969:225875,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)cc2Cl)c2cc[nH]c2c1,CHARRJPOAFTNJV-UHFFFAOYSA-N
rxn:4:212843:226897,CN1CCN(c2ccc(-c3cnc(OCC(F)(F)F)nc3)c3c2C[C@H](N(Cc2ccccc2)Cc2ccccc2)CC3)CC1,FKDXEPCDNSUBRZ-GDLZYMKVSA-N
rxn:4:214078:223728,CCCCCC1CCC(c2ccc(-c3ccc(CN4CCN(CC)CC4)c(N4CCCCC4)c3)c(F)c2)CC1,WIENGXFNGIYUKD-UHFFFAOYSA-N
rxn:4:217046:226155,CC(=O)c1cc(-c2cnc(N3CCC(F)C3)nc2)cc(C2CC2)c1,UEMJXTMTTTYGPH-UHFFFAOYSA-N
rxn:4:217311:224056,CCC[C@H]1CC[C@H](c2ccc(-c3cc([N+](=O)[O-])cc4cn[nH]c34)c(F)c2)CC1,BJHJSEOQJCNFJA-SHTZXODSSA-N
rxn:4:217311:225875,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)cc2Cl)c2[nH]ncc2c1,OCHBLSREMYDUDF-UHFFFAOYSA-N
rxn:4:217340:224061,CCCC1CCC(c2ccc(-c3cc([N+](=O)[O-])cc4nc[nH]c34)c(F)c2)CC1,LHRVXVIFYUGGPL-UHFFFAOYSA-N
rxn:4:217340:225336,O=[N+]([O-])c1cc(-c2ccc(COCC(F)(F)F)cc2F)c2[nH]cnc2c1,GGKVGMIHFNWGBD-UHFFFAOYSA-N
rxn:4:222389:174396,Cc1ccc(C)c(OCC(=O)Oc2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cc2Cl)c1,KYHNVTNJHKAUPL-UHFFFAOYSA-N
rxn:4:175669:222405,COc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1-c1cccc(C2NC(=O)NC2=O)c1,LWTQITQNRXAEQV-UHFFFAOYSA-N
rxn:4:179465:225881,CSc1cc(C(C)=O)cc(-c2ccc(C3CCOCC3)nc2F)c1F,NSJWFPJEYOYVKJ-UHFFFAOYSA-N
rxn:4:186742:226816,O=C(c1cc(OC(F)(F)F)cc(-c2cnc(-c3ccoc3)nc2Cl)c1)N1CCCC1,DMHKWMLYPMJVER-UHFFFAOYSA-N
rxn:4:189924:224390,COc1ccc(C(=O)N2CCOCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,WDBQQUATSACRSR-UHFFFAOYSA-N
rxn:4:191300:223000,Fc1cc(-c2nccc(OC(F)F)c2F)ccc1C1CCCNC1,UKMJABAKCHBEST-UHFFFAOYSA-N
rxn:4:193120:225314,Cc1ccc(C(=O)N2CC(F)(F)C2)cc1-c1cnc(-c2ccc(F)cc2)nc1Cl,YIBNHKRFSNMVFJ-UHFFFAOYSA-N
rxn:4:193285:224331,O=C(c1cc(F)c(F)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N1CCOCC1,MEGAEICQWDKPHO-UHFFFAOYSA-N
rxn:4:194886:223002,Fc1cc(C2CCNCC2)ccc1-c1ncc(C(F)(F)F)s1,DBDOIGYZNNDJKK-UHFFFAOYSA-N
rxn:4:195123:223000,Fc1cc(-c2nccc(C(F)F)c2F)ccc1C1CCCNC1,ASOUUTRQHCOENC-UHFFFAOYSA-N
rxn:4:195139:223000,Fc1cc(-c2cnc(C(F)F)c(Cl)c2)ccc1C1CCCNC1,MFDSFGOTYGIDSU-UHFFFAOYSA-N
rxn:4:195144:222803,Fc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cnc1C(F)F,DKTLZENVZGANMD-UHFFFAOYSA-N
rxn:4:195190:223002,O=[N+]([O-])c1c(F)ccc(-c2ccc(C3CCNCC3)cc2F)c1F,NNOXVDYCZMFBGY-UHFFFAOYSA-N
rxn:4:195192:223002,Fc1cc(C2CCNCC2)ccc1-c1cnc(Cl)cc1C(F)(F)F,NQSSADMFWJBYCZ-UHFFFAOYSA-N
rxn:4:195353:222803,COc1nc(F)ccc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,BUGQWNYSERFFMB-UHFFFAOYSA-N
rxn:4:196868:226155,CC(=O)c1cc(-c2ccc(C3CCCCO3)nc2F)cc(C2CC2)c1,ONOHMICCOBJAKR-UHFFFAOYSA-N
rxn:4:202968:226355,CCCOc1ncc(-c2cc(C3CC3)c(OC)cc2Cl)cn1,SIXLOTHCKPZHEP-UHFFFAOYSA-N
rxn:4:202969:223004,NOCc1ccc([N+](=O)[O-])cc1-c1ccc(C2CCNCC2)c(F)c1,CHJPATGZHMUERG-UHFFFAOYSA-N
rxn:4:203146:228402,COc1c(Cl)ccc(-c2cnc(OCC3CCC3)cn2)c1F,TXPYTRDFJBHSGL-UHFFFAOYSA-N
rxn:4:203190:227357,CCC(=O)c1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)ccc1F,VPBKVQFMARSGHF-UHFFFAOYSA-N
rxn:4:203190:228241,CC(=O)c1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)ccc1F,XDADGCILMZBGLE-UHFFFAOYSA-N
rxn:4:203190:228755,COc1cncc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1C,APBGGPPJMCSOOM-UHFFFAOYSA-N
rxn:4:205037:225923,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1cnc(OC2CCCC2)nc1Cl,HZLKULWKRUIZCA-UHFFFAOYSA-N
rxn:4:205264:225806,Cc1cc([N+](=O)[O-])cc(-c2cnc(OC3CCCC3)cc2F)c1C#N,LGAGJUOQVTXYRI-UHFFFAOYSA-N
rxn:4:205264:226457,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCOC3)c(F)c2)c1C#N,WNQPJHHXGSWHEC-UHFFFAOYSA-N
rxn:4:205264:227980,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CC3)cc2F)c1C#N,UMYQZIHHNIVXSS-UHFFFAOYSA-N
rxn:4:209630:226155,CC(=O)c1cc(-c2cnc(C3CCOCC3)nc2)cc(C2CC2)c1,NLOGIOAINIBEFN-UHFFFAOYSA-N
rxn:4:209962:225881,O=[N+]([O-])c1cc(-c2ccc(C3CCOCC3)nc2F)cc2cc[nH]c12,HVSBXEBWLGZAIN-UHFFFAOYSA-N
rxn:4:209963:225440,N#CC1(c2ccc(-c3cc([N+](=O)[O-])cc4cc[nH]c34)cc2)CCCC1,OOHWODNHMYFHNE-UHFFFAOYSA-N
rxn:4:210086:225881,N#Cc1nccc2c(Cl)cc(-c3ccc(C4CCOCC4)nc3F)cc12,YEBUKPJDGWSIKK-UHFFFAOYSA-N
rxn:4:212737:224056,CCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCOCC4)cc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)c(F)c2)CC1,ODXVMKUDAZFVRW-FBSWEULCSA-N
rxn:4:217277:225201,N#Cc1c(-c2ccc(OC3CCCC3)c(F)c2F)cnc2[nH]ccc12,PXKMNQLBDOHMGG-UHFFFAOYSA-N
rxn:4:217311:225674,O=[N+]([O-])c1cc(-c2cnc(C3CCCCC3)cc2F)c2[nH]ncc2c1,ATXYXEPTUVSDNN-UHFFFAOYSA-N
rxn:4:222857:192843,COc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc(C2CCNCC2)c1,RYZCZKBMAHWEAO-UHFFFAOYSA-N
rxn:4:183192:224386,O=C1CC2(COC2)Oc2cc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3)ccc21,BEFQOEXOOKOQHQ-UHFFFAOYSA-N
rxn:4:186815:224390,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(OC(F)(F)F)c1)N1CCOCC1,CVBJCUQFIHCVGZ-UHFFFAOYSA-N
rxn:4:188221:224013,O=C(C[N+](=O)[O-])c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1,QENWKACJYHDGOB-UHFFFAOYSA-N
rxn:4:191259:223002,FCOc1ccc(-c2ccc(C3CCNCC3)cc2F)nc1,ZHAJNPPWTFRMJL-UHFFFAOYSA-N
rxn:4:191268:223000,Fc1cc(-c2ccnc(OC(F)F)c2)ccc1C1CCCNC1,BLBQRXUQWABOOA-UHFFFAOYSA-N
rxn:4:192843:223008,Fc1ccc(C2CCNCC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,QMXKYTVPZXIALZ-UHFFFAOYSA-N
rxn:4:195040:223004,FCc1cc(-c2ccc(C3CCNCC3)c(F)c2)cnc1Cl,PFRDWJBJSRVPTR-UHFFFAOYSA-N
rxn:4:195066:223001,Fc1cc(N=C=S)ccc1-c1cc(C2CCCNC2)ccc1F,KGBSAOPNQGPDQQ-UHFFFAOYSA-N
rxn:4:195586:222925,CC(F)(F)c1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cn1,MJDZPXSXPZFLMJ-UHFFFAOYSA-N
rxn:4:195642:226432,Cc1cc(F)c(-c2ccc(C3CCCC3)nc2F)cc1[N+](=O)[O-],HZYLKXYEFFRYDC-UHFFFAOYSA-N
rxn:4:196607:226155,CC(=O)c1cc(-c2ccc(C3(C)OCCO3)nc2)cc(C2CC2)c1,JOPHSXISKGJAGE-UHFFFAOYSA-N
rxn:4:197051:224013,CN1CCCC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)cc2)C1,RTRCKKOBOQQHAN-UHFFFAOYSA-N
rxn:4:198225:222925,Cc1cc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cnc1Cl,IPPDQCNAZQVNCJ-UHFFFAOYSA-N
rxn:4:202967:226155,CCCSc1ncc(-c2cc(C(C)=O)cc(C3CC3)c2)cn1,GJDJYASBLGEEOV-UHFFFAOYSA-N
rxn:4:203017:225750,CCN(CC)c1cc(-c2cnc(OCC3CC3)nc2)cc(F)c1F,FVLMHFOVUSGKET-UHFFFAOYSA-N
rxn:4:203017:226327,N#CC1(c2ccc(-c3cnc(OCC4CC4)nc3)c(Cl)c2)CC1,KOBFCZFXFYHHJI-UHFFFAOYSA-N
rxn:4:203146:227837,Cc1cc(-c2cnc(OCC3CCC3)cn2)cc(C2CC2)c1,CUNFEOPVAPMGPB-UHFFFAOYSA-N
rxn:4:203146:228397,COc1cc(-c2cnc(OCC3CCC3)cn2)cc(F)c1F,CCWXBDLGOURELS-UHFFFAOYSA-N
rxn:4:203190:226356,COc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(Cl)cc1C1CC1,ZRVABGMWAKQJSM-UHFFFAOYSA-N
rxn:4:203190:226747,CCc1ncc(-c2cnc(OCC3CC(F)(F)C3)nc2)cc1C(F)(F)F,QBFOUGJMGSDIQJ-UHFFFAOYSA-N
rxn:4:203190:227858,CN1Cc2cccc(-c3cnc(OCC4CC(F)(F)C4)nc3)c2C1,WGIUVPNKADCTEN-UHFFFAOYSA-N
rxn:4:205264:226278,Cc1cc([N+](=O)[O-])cc(-c2ccc(OCC(C)C)nc2C)c1C#N,FNMPAOHXPOWWGM-UHFFFAOYSA-N
rxn:4:205990:225456,CN1CCC(c2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)CC1,MCDQGNNZNKJJMP-UHFFFAOYSA-N
rxn:4:206044:226326,N#CC1(c2cccc(-c3cnc(OC4CCCC4)nc3)c2F)CC1,PXGCXCQDNYACRW-UHFFFAOYSA-N
rxn:4:208231:225923,COc1nc(Cl)ncc1-c1cnc(OC2CCCC2)nc1Cl,SPPBLRVXHIHNSB-UHFFFAOYSA-N
rxn:4:209963:225197,O=[N+]([O-])c1cc(-c2cc(F)c(OC3CCCC3)c(Cl)c2)c2[nH]ccc2c1,PFSNAGFSLNBFNT-UHFFFAOYSA-N
rxn:4:210095:225806,N#Cc1nccc2c(F)cc(-c3cnc(OC4CCCC4)cc3F)cc12,WUCYIBAFAVKMBC-UHFFFAOYSA-N
rxn:4:211165:222803,Fc1nc(Cl)ncc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,OERDBLSEPZOAHJ-UHFFFAOYSA-N
rxn:4:217259:225201,N#Cc1cc2nc[nH]c2cc1-c1ccc(OC2CCCC2)c(F)c1F,VERGSHSNZJVMIT-UHFFFAOYSA-N
rxn:4:217311:225234,O=[N+]([O-])c1cc(-c2ccc(N3CCCCC3)c(F)c2F)c2[nH]ncc2c1,UEOJUZDRYQNNFN-UHFFFAOYSA-N
rxn:4:217311:225653,CC1CCCCN1c1ccc(-c2cc([N+](=O)[O-])cc3cn[nH]c23)cn1,HFGMMYWOPWDDQK-UHFFFAOYSA-N
rxn:4:217340:225367,O=[N+]([O-])c1cc(-c2cnc(N3CCC(F)(F)CC3)nc2)c2[nH]cnc2c1,GWJPLZLJDKLHMJ-UHFFFAOYSA-N
rxn:4:217545:225061,Cc1c([N+](=O)[O-])cc(-c2ccc(N3CCC(C)CC3)cc2F)c2[nH]ncc12,ONXCPVRGAMAICF-UHFFFAOYSA-N
rxn:4:173498:222628,COC(OC)c1cc(OCc2ccccc2)cc(-c2cc(C3CCC3)nc(C3CCCNC3)c2)c1,GRDPQINKWCTZCX-UHFFFAOYSA-N
rxn:4:186720:226815,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3ccsc3)nc2Cl)c1)N1CCCC1,UXNLSIIZPHMGFR-UHFFFAOYSA-N
rxn:4:186742:226822,O=C(c1cc(OC(F)(F)F)cc(-c2cnc(-c3cccs3)nc2Cl)c1)N1CCCC1,JJOYDCZOFIRTTL-UHFFFAOYSA-N
rxn:4:191295:223002,Fc1cc(-c2ccc(C3CCNCC3)cc2F)cc(OC(F)F)n1,QTEBYKKFKCRSJN-UHFFFAOYSA-N
rxn:4:191376:225881,C#Cc1cc(-c2ccc(C3CCOCC3)nc2F)cc([N+](=O)[O-])c1,FBIQCJXERLGGJF-UHFFFAOYSA-N
rxn:4:194934:223000,C#Cc1nc(Cl)ccc1-c1ccc(C2CCCNC2)c(F)c1,FOFBFOPKHWMVEL-UHFFFAOYSA-N
rxn:4:195151:222925,Fc1c(N=C=S)ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c1F,VHZULLOMZGILQL-UHFFFAOYSA-N
rxn:4:195262:223002,Fc1cc(C2CCNCC2)ccc1-c1ncc(C2CC2)s1,AEYPKGSJXVATPC-UHFFFAOYSA-N
rxn:4:195360:222803,CSc1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)nc1F,DNJHGDJYNBUELB-UHFFFAOYSA-N
rxn:4:195642:225683,Cc1cc(F)c(-c2ccc(C3CCCOC3)nc2C)cc1[N+](=O)[O-],XDQMEANGSZXXFE-UHFFFAOYSA-N
rxn:4:195859:223062,Fc1cc(C2CCNCC2)ncc1-c1cc(C2CC2(F)F)ccn1,RLUKFUZREMPBEY-UHFFFAOYSA-N
rxn:4:196527:226155,CC(=O)c1cc(-c2ccc(C3CCCO3)nc2F)cc(C2CC2)c1,ANGNSZLTFBZRKX-UHFFFAOYSA-N
rxn:4:196844:226155,CC(=O)c1cc(-c2ccc(C3CCOCC3)nc2)cc(C2CC2)c1,OEUXMJCGDCMXII-UHFFFAOYSA-N
rxn:4:196867:226337,N#Cc1cc(C2CC2)cc(-c2ccc(C3CCOCC3)nc2F)c1Cl,NYYWTTWSYFMMPT-UHFFFAOYSA-N
rxn:4:201295:225946,CC(=O)c1cc(-c2ccc(OCC3CC3)nc2C#N)cc(C(F)(F)F)c1,TVKBCNZXMALUOG-UHFFFAOYSA-N
rxn:4:202969:224386,NOCc1ccc([N+](=O)[O-])cc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1,YBDQGJWKXKURIE-UHFFFAOYSA-N
rxn:4:203099:226340,CC(C)COc1ncc(-c2cc(C#N)cc(C3CC3)c2Cl)cn1,PNHOSRUNAJHLRO-UHFFFAOYSA-N
rxn:4:203154:227988,Fc1c(-c2cnc(OCC3CCC3)nc2)cccc1C1CC1,RYPGQFQHBAECAH-UHFFFAOYSA-N
rxn:4:203154:228018,Fc1cc(-c2cnc(OCC3CCC3)nc2)cc(C2CC2)c1,QOCDQBFSEQOFLJ-UHFFFAOYSA-N
rxn:4:203190:227902,CCc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)ccc1C#N,WLGHVKWGHPRMJB-UHFFFAOYSA-N
rxn:4:203190:228749,N#Cc1ccc(F)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,BUYDRJBDOUMPQB-UHFFFAOYSA-N
rxn:4:203190:228909,COc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(Cl)cn1,KNFMOTPJIBTQCD-UHFFFAOYSA-N
rxn:4:205037:226185,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(C2CCOCC2)cc1,QYFOMPOTHDZVOJ-UHFFFAOYSA-N
rxn:4:205037:226685,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1cnc(C2CCOCC2)nc1,WATJWUPSPCGITF-UHFFFAOYSA-N
rxn:4:205990:223004,Fc1cc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)ccc1C1CCNCC1,LIVXFBNZEDVCBY-UHFFFAOYSA-N
rxn:4:205990:223008,Fc1ccc(C2CCNCC2)cc1-c1ncc(-c2ccc(C(F)(F)F)cc2)cn1,VJIGHURVUYJGTG-UHFFFAOYSA-N
rxn:4:205999:222992,OC1CCCCN1c1ccc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)cc1,UXPZTXSKIOKNSW-UHFFFAOYSA-N
rxn:4:206006:222947,OC1CCCN(c2ncc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)c(Cl)n2)C1,GQGUTIKGOQYJFC-UHFFFAOYSA-N
rxn:4:206243:225314,O=C(c1cncc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCC(F)(F)C1,FDOMHLYFLJEHHB-UHFFFAOYSA-N
rxn:4:208225:225802,COc1nc(-c2ccc(OC3CCCC3)nc2F)cnc1Cl,MMFMHHZTCRXPSA-UHFFFAOYSA-N
rxn:4:208261:225191,C#Cc1ncc(-c2cnc(OC3CCCCC3)cc2F)c(C)n1,GCYYYCUZCIKSOZ-UHFFFAOYSA-N
rxn:4:208990:226155,CC(=O)c1cc(-c2cnc(C3CCC3)nc2)cc(C2CC2)c1,BSEZLFDUVKMEEY-UHFFFAOYSA-N
rxn:4:217278:225201,N#Cc1c[nH]c2c(-c3ccc(OC4CCCC4)c(F)c3F)cncc12,NGFSOGNRONRINS-UHFFFAOYSA-N
rxn:4:217311:224797,CCCCOc1c(F)c(F)c(-c2cc([N+](=O)[O-])cc3cn[nH]c23)c(F)c1F,GUBAFBIQCIQLAF-UHFFFAOYSA-N
rxn:4:217340:225201,O=[N+]([O-])c1cc(-c2ccc(OC3CCCC3)c(F)c2F)c2[nH]cnc2c1,OQEMRUYXCFNAKA-UHFFFAOYSA-N
rxn:4:224014:189979,COc1ccc(CN2CCOCC2)cc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1Cl,WZXCMLKFUJURQO-UHFFFAOYSA-N
rxn:4:179733:226446,CC(=O)c1cc(-c2ccc(C3CCOC3)nc2C)cc(C(C)(F)F)c1,RIKBBRQJOUILIE-UHFFFAOYSA-N
rxn:4:179733:227381,CC(=O)c1cc(-c2cnc(C3CCCC3)nc2)cc(C(C)(F)F)c1,XRIXARAYDVODDK-UHFFFAOYSA-N
rxn:4:182073:222405,Cc1cc(F)ccc1-c1ccc(-c2cccc(C3NC(=O)NC3=O)c2)cc1C,HQDCIHXUHHOINR-UHFFFAOYSA-N
rxn:4:185754:225468,Cc1ccccc1-c1ccc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)cn1,LRFCKZGGIUPFCL-UHFFFAOYSA-N
rxn:4:191269:223065,Fc1cc(N2CCNCC2)ccc1-c1ccc(OC(F)F)nc1,IKZZPPTWJKQMAN-UHFFFAOYSA-N
rxn:4:192817:225156,O=C(c1ccc(F)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N1CCCC1,IMYBQBQVOMVBES-UHFFFAOYSA-N
rxn:4:193120:225316,Cc1ccc(C(=O)N2CC(F)(F)C2)cc1-c1cnc(-c2cccc(F)c2)nc1Cl,LJERAGNGCLMVRQ-UHFFFAOYSA-N
rxn:4:193122:225315,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccccc3F)nc2Cl)c1)N1CCCC1,HZEBIKVESGMSCA-UHFFFAOYSA-N
rxn:4:194123:226432,COC(=O)c1cc(-c2ccc(C3CCCC3)nc2F)c2[nH]ccc2c1,GSMPLKYNZKRFIB-UHFFFAOYSA-N
rxn:4:194966:223000,N#Cc1c(-c2ccc(C3CCCNC3)c(F)c2)ccc(Cl)c1F,ZVIGNYXRGXDUID-UHFFFAOYSA-N
rxn:4:195063:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(N=C=S)c(Cl)c1,JRXSUNXHUPCXEC-UHFFFAOYSA-N
rxn:4:195104:223002,Fc1cc(C2CCNCC2)ccc1-c1cnc(C(F)F)cc1Cl,LGIZHCGFFZBFPR-UHFFFAOYSA-N
rxn:4:195123:223005,Fc1c(C(F)F)ccnc1-c1ccc(C2CCNCC2)c(Cl)c1,AOKHUBQYGZPDJP-UHFFFAOYSA-N
rxn:4:195139:223002,Fc1cc(C2CCNCC2)ccc1-c1cnc(C(F)F)c(Cl)c1,UXIYTPMNEYERRU-UHFFFAOYSA-N
rxn:4:195625:226432,Cc1cc(-c2ccc(C3CCCC3)nc2F)c(F)c([N+](=O)[O-])c1,NMUJRUXVOBYDNW-UHFFFAOYSA-N
rxn:4:195704:225923,Cc1c(F)c(-c2cnc(OC3CCCC3)nc2Cl)cc([N+](=O)[O-])c1F,FFZVZMCQMQXPFW-UHFFFAOYSA-N
rxn:4:195798:223000,Fc1cc(-c2cnc(Cl)c(C3CC3)c2)ccc1C1CCCNC1,CFICFNXFSBLBLL-UHFFFAOYSA-N
rxn:4:195859:223142,FC1(F)CC1c1ccnc(-c2ccc(C3CCCNC3)nc2)c1,HSVPPVYANBFBDZ-UHFFFAOYSA-N
rxn:4:196868:227302,Cc1cc(-c2ccc(C3CCCCO3)nc2F)cnc1OC(C)C,HGYVISCNRQNZTH-UHFFFAOYSA-N
rxn:4:203006:226336,N#Cc1cc(-c2cnc(OCC3CC3)cn2)c(Cl)cc1C1CC1,IPJZANIFAJMSCT-UHFFFAOYSA-N
rxn:4:203146:227283,N#Cc1cc(-c2cnc(OCC3CCC3)cn2)cc(C2CC2)n1,GEPOVHRKOMQWHH-UHFFFAOYSA-N
rxn:4:203154:228241,CC(=O)c1cc(-c2cnc(OCC3CCC3)nc2)ccc1F,KHHMJLHMOMIFCF-UHFFFAOYSA-N
rxn:4:205024:225217,CC1CCCN(c2cc(F)c(-c3cc([N+](=O)[O-])ccc3C#N)cn2)C1,CSTBDHQMCVQTSU-UHFFFAOYSA-N
rxn:4:205037:226190,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(C2CCCC2)cc1F,MMRBVUQYFJEBOT-UHFFFAOYSA-N
rxn:4:205264:225555,Cc1cc([N+](=O)[O-])cc(-c2ccc(C(=O)OC(C)(C)C)cc2)c1C#N,GRRHPJYBMAQAOT-UHFFFAOYSA-N
rxn:4:205264:225566,Cc1cc([N+](=O)[O-])cc(-c2ccc(OCC3(C)COC3)cc2)c1C#N,HQBFVWCEKOXQGL-UHFFFAOYSA-N
rxn:4:205980:226134,Cc1c(-c2cnc(-c3cccc(C(F)(F)F)c3)cn2)cc(C#N)cc1C1CC1,HHUQYQJGVUBOBY-UHFFFAOYSA-N
rxn:4:205999:226084,O=C1CCCCc2ccc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3)cc21,UKIKJUOPDCTIJA-UHFFFAOYSA-N
rxn:4:208319:222803,Cc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(C#N)nc1Cl,ZWZZLWHZZVEKDZ-UHFFFAOYSA-N
rxn:4:209963:225300,O=[N+]([O-])c1cc(-c2ccc(OC3CCOCC3)nc2F)c2[nH]ccc2c1,GOFBCONUBSANLV-UHFFFAOYSA-N
rxn:4:209963:225367,O=[N+]([O-])c1cc(-c2cnc(N3CCC(F)(F)CC3)nc2)c2[nH]ccc2c1,OIAVIZPEKJOBKT-UHFFFAOYSA-N
rxn:4:217275:225201,N#Cc1nc2[nH]ccc2cc1-c1ccc(OC2CCCC2)c(F)c1F,NTBZHVSCAIFWPD-UHFFFAOYSA-N
rxn:4:222389:174817,CCOc1cc(OC(F)(F)F)ccc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,KOXQENOPUZJSFN-UHFFFAOYSA-N
rxn:4:225701:185754,Fc1cccc(-c2ccc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)cn2)c1,ZWFFHCMIUYBFPB-UHFFFAOYSA-N
rxn:4:225837:186351,CN(C)Cc1cc(OC(F)(F)F)cc(-c2cnc(-c3ccc(Cl)cc3)nc2)c1,RVDMWLFUKVZNBC-UHFFFAOYSA-N
rxn:4:186610:225314,CN(Cc1ccc(F)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)C(=O)C1CC1,NKVPYJVKNFNVBK-UHFFFAOYSA-N
rxn:4:188722:226155,CC(=O)c1cc(-c2ccc(OCC3CC3)nc2F)cc(C2CC2)c1,XOCZKJSTNRJFKR-UHFFFAOYSA-N
rxn:4:189071:228021,CC(=O)c1cc(C)cc(-c2ccc(OCC3CCC3)nc2)c1,CEROVOOMQPWJOL-UHFFFAOYSA-N
rxn:4:189529:228247,CC(=O)c1ccc(F)c(-c2cnc(OCC3CCC3)c(C)c2)c1,MSFROEYMGOSHSM-UHFFFAOYSA-N
rxn:4:191277:223002,Fc1cc(C2CCNCC2)ccc1-c1cnc(OC(F)F)c(Cl)c1,JDOSMYIMPDURME-UHFFFAOYSA-N
rxn:4:192843:222850,N#Cc1ccc(C2CCNCC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,SCTGNPDNMSKDGE-UHFFFAOYSA-N
rxn:4:192843:223001,Fc1ccc(C2CCCNC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,KASPRQUNMGFBAO-UHFFFAOYSA-N
rxn:4:195104:222803,FC(F)c1cc(Cl)c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cn1,WVCWDGARVVIEHA-UHFFFAOYSA-N
rxn:4:195516:222925,FC(F)(F)c1cc(-c2ccn(C3CC3)c2)ccc1C1CNC1,ILWGSEJMQXVBKX-UHFFFAOYSA-N
rxn:4:195616:226432,Cc1c(F)cc(-c2ccc(C3CCCC3)nc2F)cc1[N+](=O)[O-],MSZXMMONHSCYGB-UHFFFAOYSA-N
rxn:4:195632:226438,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCC3)cc2F)c1Cl,JUCLERGCPKUHFJ-UHFFFAOYSA-N
rxn:4:195844:223064,Fc1nc(C2CCNCC2)ccc1-c1nc(C2CC(F)(F)C2)cs1,FDTMEEIRYZKJDX-UHFFFAOYSA-N
rxn:4:198142:222803,Fc1nc(Cl)ccc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,KCAXBNHGUUPPAZ-UHFFFAOYSA-N
rxn:4:198184:222803,Fc1cnc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cc1F,UMOZQQQPQSXYEP-UHFFFAOYSA-N
rxn:4:201291:225946,CCCCOc1ncc(-c2cc(C(C)=O)cc(C(F)(F)F)c2)cn1,WNYJTMDMCPRWAZ-UHFFFAOYSA-N
rxn:4:202969:224261,NOCc1ccc([N+](=O)[O-])cc1-c1ccc(-c2cccc(C(F)(F)F)c2)cc1,NXXIUZCQKGYBAO-UHFFFAOYSA-N
rxn:4:203017:227092,Cc1nc(C2CCC2)ccc1-c1cnc(OCC2CC2)nc1,KTNUQBBAYJBHDS-UHFFFAOYSA-N
rxn:4:203154:228246,CC(=O)c1ccc(Cl)c(-c2cnc(OCC3CCC3)nc2)c1,OCQHKNWXHFSQMT-UHFFFAOYSA-N
rxn:4:203154:228278,COc1cc(C)c(F)cc1-c1cnc(OCC2CCC2)nc1,OEAFDJCTLOUHFF-UHFFFAOYSA-N
rxn:4:203154:228340,COc1nc(C2CC2)sc1-c1cnc(OCC2CCC2)nc1,ZALFYFGQYYSNHC-UHFFFAOYSA-N
rxn:4:205037:224778,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1c(F)cc(OC2CCOCC2)cc1F,RTCVGBRKYGWBET-UHFFFAOYSA-N
rxn:4:205037:226395,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1cncc(N2CCCCC2)c1,OTVUORBIOVFDDF-UHFFFAOYSA-N
rxn:4:205045:227381,N#Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCC3)nc2)c1F,DZPJDZTXJWKRRL-UHFFFAOYSA-N
rxn:4:205264:226235,CCCCOc1ccc(-c2cc([N+](=O)[O-])cc(C)c2C#N)c(C)n1,RQVBTXOGFHLFRZ-UHFFFAOYSA-N
rxn:4:205264:226275,Cc1cc(-c2cc([N+](=O)[O-])cc(C)c2C#N)cnc1OCC(C)C,JENYNJMGWVIFKN-UHFFFAOYSA-N
rxn:4:205264:227227,Cc1cc([N+](=O)[O-])cc(-c2ccc(OCC3CC3)nc2)c1C#N,SUZKWRHKBLRHMU-UHFFFAOYSA-N
rxn:4:205264:227413,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCC3)cc2F)c1C#N,AAHPMESGGACRLO-UHFFFAOYSA-N
rxn:4:205979:222405,O=C1NC(=O)C(c2cccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)cn3)c2)N1,IQYWAVPGWHQTPB-UHFFFAOYSA-N
rxn:4:208227:222803,COc1nc(Cl)cnc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,KKGPALPSDJSOJP-UHFFFAOYSA-N
rxn:4:208269:222803,Cc1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cnn1C(F)F,HRCLMFIATLHIBF-UHFFFAOYSA-N
rxn:4:210242:226174,Cc1nc2cc(-c3ccc(C4CCCCC4)nc3)cc([N+](=O)[O-])c2o1,OQBKHXPEUIBDNB-UHFFFAOYSA-N
rxn:4:224013:190138,COc1c(F)cc(C(=O)N2CCCCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,POXYPIMMSHTNDF-UHFFFAOYSA-N
rxn:4:226132:203241,Cc1cc(C2(C#N)CC2)ccc1-c1cnc(-c2cccc(OC(F)(F)F)c2)cn1,BBUOSWRAEZQBCD-UHFFFAOYSA-N
rxn:4:175957:222405,CCc1cc(-c2cccc(C3NC(=O)NC3=O)c2)ccc1-c1ccc(C(=O)OC)cc1,OZOQMKYJAUSIMB-UHFFFAOYSA-N
rxn:4:177675:222405,O=C1NC(=O)C(c2cccc(-c3ccc(-c4ccc(OC(F)(F)F)c(F)c4)cc3)c2)N1,ZEJOPCOWHGEMFO-UHFFFAOYSA-N
rxn:4:178216:222422,Cc1cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)ccc1-c1c[nH]c(=O)[nH]c1=O,OJADKRNOQNYLHG-UHFFFAOYSA-N
rxn:4:184394:225835,COC(=O)Cc1cc(-c2cnc(-c3ccc(F)cc3)nc2)c(C#N)c(C(F)F)c1,MRMSJLZBBFKCKE-UHFFFAOYSA-N
rxn:4:184401:225835,COC(=O)Cc1ccc(-c2cnc(-c3ccc(F)cc3)nc2)c(C#N)c1C(F)F,LXHCEHDIDGLUGB-UHFFFAOYSA-N
rxn:4:186545:225314,O=C(ON1C(=O)CCC1=O)c1cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c(C(F)(F)F)cc1F,XEWHUNXPABRPPF-UHFFFAOYSA-N
rxn:4:189202:223001,Fc1ccc(C2CCCNC2)cc1-c1ccc(-c2ccc(OC(F)(F)F)cc2)nc1,ZMBZAOQNMMHRNR-UHFFFAOYSA-N
rxn:4:191387:223002,N#Cc1cc(C(F)F)ccc1-c1ccc(C2CCNCC2)cc1F,SHVURRQVMLSHDV-UHFFFAOYSA-N
rxn:4:192843:225591,Fc1ccc(CN2CCCC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,LZSAZUJWEIZSFY-UHFFFAOYSA-N
rxn:4:193122:224390,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N1CCCC1,SVHLDTHDQRFSST-UHFFFAOYSA-N
rxn:4:194936:223002,C#Cc1ncc(-c2ccc(C3CCNCC3)cc2F)cc1Cl,BCOYRVWWLIDHKW-UHFFFAOYSA-N
rxn:4:195066:223059,Fc1cc(N=C=S)ccc1-c1ccc(N2CCNCC2)cc1Cl,RAZZAAFKEVIQCU-UHFFFAOYSA-N
rxn:4:195496:223004,Fc1cc(-c2ccc(S(F)(F)(F)(F)F)nc2)ccc1C1CCNCC1,DZZHLASVSKSZKX-UHFFFAOYSA-N
rxn:4:195642:225674,Cc1cc(F)c(-c2cnc(C3CCCCC3)cc2F)cc1[N+](=O)[O-],XDVCKQGFMOLZBP-UHFFFAOYSA-N
rxn:4:195808:223000,Fc1cc(-c2nccc(C3CC3)c2F)ccc1C1CCCNC1,QPRJZFOMHGAQOS-UHFFFAOYSA-N
rxn:4:198287:222511,Cc1c(-c2cc(C(=O)NC3CCCCC3)cc([N+](=O)[O-])c2)cnc(Cl)c1F,PXGKJNBEWKJAHZ-UHFFFAOYSA-N
rxn:4:201294:226336,N#Cc1cc(-c2cnc(OCC3CC3)c(C#N)c2)c(Cl)cc1C1CC1,XHKXBWHLYVXMQX-UHFFFAOYSA-N
rxn:4:202161:225451,COc1cc(CN2CCC(N(C)C)CC2)ccc1-c1ccc(SC2CCCCC2)cc1,NENRZKVVXCUGNB-UHFFFAOYSA-N
rxn:4:202969:223989,NOCc1ccc([N+](=O)[O-])cc1-c1cncc(-c2ccc(OC(F)(F)F)cc2)c1,GORPTNIWBSYTOO-UHFFFAOYSA-N
rxn:4:203006:226744,CCc1cc(-c2cnc(OCC3CC3)cn2)cnc1C(F)(F)F,CJIDMAGNVZYWNO-UHFFFAOYSA-N
rxn:4:203006:227033,N#Cc1cc(-c2cnc(OCC3CC3)cn2)ccc1C1CC1,YNRPOHZMYUNDLQ-UHFFFAOYSA-N
rxn:4:203006:227583,CCOc1ccc(-c2cnc(OCC3CC3)cn2)c(Cl)c1F,DFEIDTANCXDBHV-UHFFFAOYSA-N
rxn:4:203017:226340,N#Cc1cc(-c2cnc(OCC3CC3)nc2)c(Cl)c(C2CC2)c1,BQNDRDHRYNUSEV-UHFFFAOYSA-N
rxn:4:203146:228209,Cc1cc(Cl)c(-c2cnc(OCC3CCC3)cn2)cc1C#N,MNNUVDOQOUQSSS-UHFFFAOYSA-N
rxn:4:203154:227095,O=C1CC(c2ccc(-c3cnc(OCC4CCC4)nc3)cc2)C1,SMARKELJXUJGEX-UHFFFAOYSA-N
rxn:4:203190:229024,Cc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cnc1C,CMDZQVFODYGESY-UHFFFAOYSA-N
rxn:4:205037:223123,CC(C)C(=O)Nc1ccc(-c2cc([N+](=O)[O-])cc(F)c2C#N)cc1,MEYROAGTORQAMT-UHFFFAOYSA-N
rxn:4:205037:226729,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1cnc(OC2CCOC2)nc1,AZMKYFXTNNCTLI-UHFFFAOYSA-N
rxn:4:205264:227295,Cc1cc([N+](=O)[O-])cc(-c2ccnc(OC3CCC3)c2)c1C#N,RUOJUQWQPZTESS-UHFFFAOYSA-N
rxn:4:208193:222803,C#Cc1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cnn1C,IQOWEYCWFFAZJX-UHFFFAOYSA-N
rxn:4:209962:225677,O=[N+]([O-])c1cc(-c2ccc(C3CCCCC3)nc2F)cc2cc[nH]c12,OVSPHEBASOIZPX-UHFFFAOYSA-N
rxn:4:210242:225881,Cc1nc2cc(-c3ccc(C4CCOCC4)nc3F)cc([N+](=O)[O-])c2o1,ORFZWMQGQMUFQO-UHFFFAOYSA-N
rxn:4:224390:189846,O=C(CN1C(=O)CCCC1=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,OYXBWIZYVDDLET-UHFFFAOYSA-N
rxn:4:176463:223002,COc1cc(OC(F)F)ccc1-c1ccc(C2CCNCC2)cc1F,RSNIRSCCZCUWNI-UHFFFAOYSA-N
rxn:4:178073:222405,Cc1cc(-c2cccc(C3NC(=O)NC3=O)c2)ccc1-c1ccc(OC(F)(F)F)cc1,JAUFCZNDFUTIOQ-UHFFFAOYSA-N
rxn:4:179124:226572,COc1c(C(F)(F)F)ccc(-c2cnc(OC3CCCC3)nc2)c1F,XTCRGZGLVYXSDG-UHFFFAOYSA-N
rxn:4:189939:224013,COc1cc(C(=O)N2CCOCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,XNLJEHZUHAIYTA-UHFFFAOYSA-N
rxn:4:191269:223059,FC(F)Oc1ccc(-c2ccc(N3CCNCC3)cc2Cl)cn1,BMDBYTOVOXWBSK-UHFFFAOYSA-N
rxn:4:195110:223004,Fc1cc(-c2nccc(C(F)F)c2Cl)ccc1C1CCNCC1,OZFPOTGUGFNJFE-UHFFFAOYSA-N
rxn:4:195152:223000,Fc1cc(-c2ccc(C3CCCNC3)c(F)c2)c(F)cc1N=C=S,ZKFHTOFCLMESNK-UHFFFAOYSA-N
rxn:4:195195:223000,Fc1cc(-c2ccc(C(F)(F)F)nc2Cl)ccc1C1CCCNC1,JSCUSKAOWHHXMN-UHFFFAOYSA-N
rxn:4:195496:223139,FS(F)(F)(F)(F)c1ccc(-c2ccc(C3CCNCC3)nc2)cn1,MASGPMZJVXDXGR-UHFFFAOYSA-N
rxn:4:195496:223142,FS(F)(F)(F)(F)c1ccc(-c2ccc(C3CCCNC3)nc2)cn1,UJDKYPXDVYRNSH-UHFFFAOYSA-N
rxn:4:195496:223200,FS(F)(F)(F)(F)c1ccc(-c2ccc(C3CCNC3)cc2)cn1,WKKXZONANFKSOL-UHFFFAOYSA-N
rxn:4:195496:223240,FS(F)(F)(F)(F)c1ccc(-c2ccc(C3CCNC3)nc2)cn1,OTFSMVNYUUMULY-UHFFFAOYSA-N
rxn:4:195613:227381,Cc1c(Cl)cc([N+](=O)[O-])cc1-c1cnc(C2CCCC2)nc1,TUBFQJPLYYIABU-UHFFFAOYSA-N
rxn:4:195633:225677,Cc1cc(Cl)c(-c2ccc(C3CCCCC3)nc2F)cc1[N+](=O)[O-],BDAGXAGGVRQZNL-UHFFFAOYSA-N
rxn:4:195633:226432,Cc1cc(Cl)c(-c2ccc(C3CCCC3)nc2F)cc1[N+](=O)[O-],VYVUJXUFFGNMAS-UHFFFAOYSA-N
rxn:4:195643:223128,Cc1cc([N+](=O)[O-])cc(-c2ccc(CNC3CC3)c(F)c2)c1F,PXIPTOIQZIVNTN-UHFFFAOYSA-N
rxn:4:198187:223000,Fc1cc(-c2cnc(F)c(F)c2Cl)ccc1C1CCCNC1,ICAGZKJAERQDOL-UHFFFAOYSA-N
rxn:4:202951:224012,COc1cc([N+](=O)[O-])cc(-c2cnc(-c3ccccc3C(F)(F)F)nc2Cl)c1C#N,MXJHUANKOYAAAB-UHFFFAOYSA-N
rxn:4:203006:227673,CC(F)(F)c1cccc(-c2cnc(OCC3CC3)cn2)c1F,MLZIBMCMVAKWRY-UHFFFAOYSA-N
rxn:4:203100:226340,CCCOc1ncc(-c2cc(C#N)cc(C3CC3)c2Cl)c(C)n1,HLCQODQNKVVUPB-UHFFFAOYSA-N
rxn:4:203154:228265,CC(=O)c1cc(-c2cnc(OCC3CCC3)nc2)ccc1Cl,GHTJEIDPKJPOHJ-UHFFFAOYSA-N
rxn:4:203190:227927,CCC(=O)c1cccc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,NELBIYKIOFZYJI-UHFFFAOYSA-N
rxn:4:203190:228327,COc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cnc1OC,FVUOCIGDXMFCOI-UHFFFAOYSA-N
rxn:4:203190:228365,FC1(F)CC(COc2ncc(-c3cnc(C4CC4)nc3Cl)cn2)C1,OBESZSNWINLKLA-UHFFFAOYSA-N
rxn:4:203292:226340,N#Cc1cc(-c2cnc(OCC3CCOC3)cn2)c(Cl)c(C2CC2)c1,FYUMXQBXKVXXKX-UHFFFAOYSA-N
rxn:4:204977:223000,Fc1cc(-c2ncc(OC(F)F)cn2)ccc1C1CCCNC1,DSOOQFDLHOHRSQ-UHFFFAOYSA-N
rxn:4:205037:226382,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1cnc(C2CCCCC2)nc1,FLURTKVHYCIDBX-UHFFFAOYSA-N
rxn:4:205264:225329,Cc1cc([N+](=O)[O-])cc(-c2ccc(OCC(F)(F)F)c(C#N)c2)c1C#N,PGDAMQNZNGMFIF-UHFFFAOYSA-N
rxn:4:205264:226382,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCCC3)nc2)c1C#N,MYVGBYCFWJVQNI-UHFFFAOYSA-N
rxn:4:205264:227415,Cc1cc([N+](=O)[O-])cc(-c2ccc(C(C)(C)C)nc2F)c1C#N,XSKXDFXAKDRKOO-UHFFFAOYSA-N
rxn:4:205999:226155,CC(=O)c1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)cc(C2CC2)c1,YSJGRWLMNBBMCU-UHFFFAOYSA-N
rxn:4:206027:227705,COc1cc(C(F)F)ncc1-c1cnc(OC2CCCC2)cn1,PVXUMJPQEBPJHE-UHFFFAOYSA-N
rxn:4:217340:224056,CCC[C@H]1CC[C@H](c2ccc(-c3cc([N+](=O)[O-])cc4nc[nH]c34)c(F)c2)CC1,LHRVXVIFYUGGPL-SHTZXODSSA-N
rxn:4:225835:184364,CCOC(=O)Cc1cc(C#N)c(F)c(-c2cnc(-c3ccc(F)cc3)nc2)c1,FBOGDKWCIOATDI-UHFFFAOYSA-N
rxn:4:175672:222856,COc1cc(-c2cccc(OC(F)(F)F)c2)ccc1-c1cc(C2CCNCC2)ccc1OC,MZMCKFCOLOZLAE-UHFFFAOYSA-N
rxn:4:177679:222405,O=C1NC(=O)C(c2cccc(-c3ccc(-c4ccc(OC(F)(F)F)cc4)c(F)c3)c2)N1,INLDRJZZDAENPX-UHFFFAOYSA-N
rxn:4:178920:225923,COC(=O)c1cc(F)c(F)c(-c2cnc(OC3CCCC3)nc2Cl)c1,XHFGNZVVUKTMML-UHFFFAOYSA-N
rxn:4:179733:227476,CCOC(=O)c1ccc(-c2cc(C(C)=O)cc(C(C)(F)F)c2)cn1,WOGYVRKXCGECTP-UHFFFAOYSA-N
rxn:4:180151:222405,COc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)cc1F,XRHSJJDYITWUSL-UHFFFAOYSA-N
rxn:4:180515:222405,C[Si](C)(C)c1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)cc1,ZBLNLJYMEFFBOF-UHFFFAOYSA-N
rxn:4:180926:223000,FCc1c(F)ccc(-c2ccc(C3CCCNC3)c(F)c2)c1Cl,MKEFWSICETWVQD-UHFFFAOYSA-N
rxn:4:191302:223200,Fc1cc(OC(F)F)cnc1-c1ccc(C2CCNC2)cc1,XMDDJZPFHYESTG-UHFFFAOYSA-N
rxn:4:191376:226432,C#Cc1cc(-c2ccc(C3CCCC3)nc2F)cc([N+](=O)[O-])c1,VLTQHOAGLYUOBC-UHFFFAOYSA-N
rxn:4:192817:223008,Fc1ccc(C2CCNCC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,LGTLGPZYXRJKLC-UHFFFAOYSA-N
rxn:4:195158:223002,O=[N+]([O-])c1c(Cl)ccc(-c2ccc(C3CCNCC3)cc2F)c1F,LTPHLQNPOYPTTQ-UHFFFAOYSA-N
rxn:4:195219:222803,Fc1cc(C(F)(F)F)cnc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,XRFVFIBIIADHHA-UHFFFAOYSA-N
rxn:4:195496:223065,Fc1cc(N2CCNCC2)ccc1-c1ccc(S(F)(F)(F)(F)F)nc1,ZHNLMZRLSYVGEY-UHFFFAOYSA-N
rxn:4:195496:223147,FS(F)(F)(F)(F)c1ccc(-c2ccc(C3CNCCO3)cc2)cn1,IENWRQOMJQIXOJ-UHFFFAOYSA-N
rxn:4:195496:223166,FS(F)(F)(F)(F)c1ccc(-c2ccc(N3CCNCC3)nc2)cn1,NEDIHJDTGROIML-UHFFFAOYSA-N
rxn:4:195496:223169,FS(F)(F)(F)(F)c1ccc(-c2cnc(C3CCNCC3)nc2)cn1,ZUFHILPHHIAEHQ-UHFFFAOYSA-N
rxn:4:203006:227484,FC(F)COc1cccc(-c2cnc(OCC3CC3)cn2)c1,LTKAYUMCWUYVND-UHFFFAOYSA-N
rxn:4:203006:227589,Cc1cc(OC(F)F)cc(-c2cnc(OCC3CC3)cn2)c1,GDZMQYAWPHTVMY-UHFFFAOYSA-N
rxn:4:203006:227676,COc1c(F)c(-c2cnc(OCC3CC3)cn2)cc(C)c1Cl,IDEBPFQOGSVLGS-UHFFFAOYSA-N
rxn:4:203056:226155,CCOC(=O)c1ncc(-c2cc(C(C)=O)cc(C3CC3)c2)nc1C,NXJRKSUEJWWWFF-UHFFFAOYSA-N
rxn:4:203154:227357,CCC(=O)c1cc(-c2cnc(OCC3CCC3)nc2)ccc1F,LBHHAAYNIKCMBO-UHFFFAOYSA-N
rxn:4:203190:228337,CCOc1cc(F)c(-c2cnc(OCC3CC(F)(F)C3)nc2)cn1,KMGZEBCGEWZNOU-UHFFFAOYSA-N
rxn:4:205036:226685,N#Cc1cc(F)c([N+](=O)[O-])cc1-c1cnc(C2CCOCC2)nc1,KOSOTGXEQGWTQV-UHFFFAOYSA-N
rxn:4:205037:226438,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1cnc(C2CCCC2)cc1F,WODJRICDDUKIEX-UHFFFAOYSA-N
rxn:4:205264:226476,CCCCOc1ncc(-c2cc([N+](=O)[O-])cc(C)c2C#N)cc1Cl,HATJDZJIUMWSLD-UHFFFAOYSA-N
rxn:4:205264:227210,CCCCOc1ccc(-c2cc([N+](=O)[O-])cc(C)c2C#N)cn1,WHEOHFPOIOGQSG-UHFFFAOYSA-N
rxn:4:205264:227419,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCC3)nc2F)c1C#N,ZLYQRJYLGZBWEP-UHFFFAOYSA-N
rxn:4:205264:227491,Cc1cc([N+](=O)[O-])cc(-c2cnc(OC3CCC3)nc2)c1C#N,GPTZFEIUKPPRDM-UHFFFAOYSA-N
rxn:4:207014:225314,Cc1cc(C(=O)N2CCN(C)CC2)cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1,WXXGMSLHMOILKN-UHFFFAOYSA-N
rxn:4:208172:222803,O=[N+]([O-])c1cncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c1F,PEVLRKULIZZADD-UHFFFAOYSA-N
rxn:4:208232:222803,CSc1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(Cl)n1,MQEQLHFRPPRUKB-UHFFFAOYSA-N
rxn:4:209969:225684,Cc1nc(C2CCOCC2)ccc1-c1cc([N+](=O)[O-])cc2[nH]ccc12,BNQVNMNUYHNUPQ-UHFFFAOYSA-N
rxn:4:210321:225677,CC(=O)c1c[nH]c2cc(-c3ccc(C4CCCCC4)nc3F)cnc12,HOAQNENGISBFPD-UHFFFAOYSA-N
rxn:4:211598:222803,Fc1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c2[nH]ccc12,DQXGARGSSXZTOM-UHFFFAOYSA-N
rxn:4:177682:222926,Cc1nc(N2CCCC(O)C2)ncc1-c1ccc(-c2cccc(OC(F)(F)F)c2)cc1F,LSBLYYLJKHYBLE-UHFFFAOYSA-N
rxn:4:179212:226572,CCC(=O)c1ccc(F)c(-c2cnc(OC3CCCC3)nc2)c1,PBWJMFWELQSWNW-UHFFFAOYSA-N
rxn:4:180353:222405,Cc1ccc(/C=C/c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)cc1,WCWIPKFSWXJELR-MDZDMXLPSA-N
rxn:4:182478:223000,Fc1cc(-c2ccc(F)c(F)c2F)ccc1C1CCCNC1,HINSLZMTYNQVBM-UHFFFAOYSA-N
rxn:4:188405:226155,CCOC(=O)c1cc(F)c(-c2cc(C(C)=O)cc(C3CC3)c2)cn1,OTGDMCFIEKIAPM-UHFFFAOYSA-N
rxn:4:192639:225314,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCC1,DWXQVZKSADKNFD-UHFFFAOYSA-N
rxn:4:195066:222803,Fc1cc(N=C=S)ccc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,SOUNLZSWTHUGLG-UHFFFAOYSA-N
rxn:4:195098:223000,Fc1cc(-c2cnc(Cl)cc2C(F)F)ccc1C1CCCNC1,UIGDEOFWOXARKK-UHFFFAOYSA-N
rxn:4:195153:223200,O=[N+]([O-])c1cc(-c2ccc(C3CCNC3)cc2)c(F)cc1Cl,VSZVXCJIRWYYBJ-UHFFFAOYSA-N
rxn:4:195158:223200,O=[N+]([O-])c1c(Cl)ccc(-c2ccc(C3CCNC3)cc2)c1F,DUTHMJNRAGMVLP-UHFFFAOYSA-N
rxn:4:195188:223200,O=[N+]([O-])c1cc(F)cc(-c2ccc(C3CCNC3)cc2)c1F,NCCPVLIOTSJOCH-UHFFFAOYSA-N
rxn:4:195496:223306,FS(F)(F)(F)(F)c1ccc(-c2ccc3c(c2)CNCC3)cn1,LLNAAIIVQBHDNU-UHFFFAOYSA-N
rxn:4:195622:226432,Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(C2CCCC2)nc1F,QMBCETYXUASEJG-UHFFFAOYSA-N
rxn:4:195624:226438,Cc1cc(-c2cnc(C3CCCC3)cc2F)cc([N+](=O)[O-])c1F,FGJVYUVPDHVISW-UHFFFAOYSA-N
rxn:4:195643:227413,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCC3)cc2F)c1F,PAFPNFNJUNZFHI-UHFFFAOYSA-N
rxn:4:196856:223200,c1cc(C2CCNC2)ccc1-c1ccc(C2CCCCO2)nc1,SAYMTNOMUSRBID-UHFFFAOYSA-N
rxn:4:202969:222437,NOCc1ccc([N+](=O)[O-])cc1-c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1,RUSQJYPPGLBFFI-UHFFFAOYSA-N
rxn:4:202969:223863,CC(C)COc1ccc(-c2ccc(-c3cc([N+](=O)[O-])ccc3CON)cc2)cc1,BFTORIXZPTZBHQ-UHFFFAOYSA-N
rxn:4:203006:227555,CCOc1c(Cl)ccc(-c2cnc(OCC3CC3)cn2)c1F,VBXFUVCCRXKYGD-UHFFFAOYSA-N
rxn:4:203190:226532,CCOC(=O)c1cc(F)cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,DGXXXUHSTQSHLZ-UHFFFAOYSA-N
rxn:4:203190:228882,COc1ncc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(C)n1,KLACSZAMJHZBHW-UHFFFAOYSA-N
rxn:4:203242:223000,Fc1cc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)ccc1C1CCCNC1,JVTCVLGXDJDPLT-UHFFFAOYSA-N
rxn:4:204005:223469,CN1CCC(N(C)Cc2c(Cl)cccc2-c2cc[nH]n2)CC1,USFYRVAEGFSBHY-UHFFFAOYSA-N
rxn:4:205037:224325,CS(=O)(=O)N1CC=C(c2ccc(-c3cc([N+](=O)[O-])cc(F)c3C#N)cc2)CC1,CEIFCYAWZGBOIY-UHFFFAOYSA-N
rxn:4:205037:225183,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(OC2CCCCC2)nc1F,AEWCCAPGLRNTOU-UHFFFAOYSA-N
rxn:4:205037:227126,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(C2CCOC2)cc1,BACPZZUBBPBUCK-UHFFFAOYSA-N
rxn:4:205037:227386,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1cnn(C2CCCCC2)c1,QRBUPLRZEFQAIC-UHFFFAOYSA-N
rxn:4:205045:226432,N#Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCC3)nc2F)c1F,SWQLSTRWEOOOPD-UHFFFAOYSA-N
rxn:4:205990:222982,O[C@@H]1CCN(Cc2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)C1,YYLFVLZQOWBIFG-HXUWFJFHSA-N
rxn:4:205999:225088,COc1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)ccc1OCCN(C)C,KLKWMFIMHXBXQT-UHFFFAOYSA-N
rxn:4:209970:225219,CC1CCCCN1c1cc(F)c(-c2cc([N+](=O)[O-])c3cc[nH]c3c2)cn1,WARLZQKACIMWRF-UHFFFAOYSA-N
rxn:4:217545:225794,Cc1c([N+](=O)[O-])cc(-c2cnc(OC3CCCCC3)nc2)c2[nH]ncc12,SEIXRCHNOVFTAJ-UHFFFAOYSA-N
rxn:4:179701:226572,CCc1cc(-c2cnc(OC3CCCC3)nc2)ccc1C(C)=O,QYAHBKWPBAEOJD-UHFFFAOYSA-N
rxn:4:180084:227501,CC(=O)c1cc(-c2ccc(C=C[N+](=O)[O-])cc2)cc(C(C)C)c1,OKDCSMPVHHQRDT-UHFFFAOYSA-N
rxn:4:186750:226822,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3cccs3)nc2Cl)c1)N1CCC(F)(F)C1,SRXAGEDMEMTMES-UHFFFAOYSA-N
rxn:4:191306:223004,Fc1cc(-c2ccc(OC(F)F)nc2F)ccc1C1CCNCC1,DICYOKYKDSKXFA-UHFFFAOYSA-N
rxn:4:195128:223004,Fc1cc(-c2cnc(F)c(C(F)F)c2)ccc1C1CCNCC1,NQCNSKSEEBBDAU-UHFFFAOYSA-N
rxn:4:195161:225674,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cnc(C3CCCCC3)cc2F)c1,RLIUBHPNUIAJMT-UHFFFAOYSA-N
rxn:4:195496:223131,FS(F)(F)(F)(F)c1ccc(-c2ccc(N3CCNCC3)cc2)cn1,DJEOLLMTODZCIV-UHFFFAOYSA-N
rxn:4:195496:223184,FS(F)(F)(F)(F)c1ccc(-c2cnc(N3CCNCC3)nc2)cn1,XCNACXXAACNPIV-UHFFFAOYSA-N
rxn:4:195601:226446,Cc1cc(-c2ccc(C3CCOC3)nc2C)c(F)cc1N=C=S,ZNUUTFUYZIILIK-UHFFFAOYSA-N
rxn:4:197051:224390,CN1CCCC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,OPTZWHHBRWNHJF-UHFFFAOYSA-N
rxn:4:198466:222803,Fc1ccc2oc(-c3ccc(C4CCNC4)c(C(F)(F)F)c3)nc2c1,VZYVZGFMLPVFNK-UHFFFAOYSA-N
rxn:4:203190:225853,Cc1nccn1-c1ccc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(F)c1,DUFVPNXQGJVMEM-UHFFFAOYSA-N
rxn:4:203190:228377,Cc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cc([N+](=O)[O-])c1,BDCHROUARJPMIZ-UHFFFAOYSA-N
rxn:4:203190:228999,C#Cc1cncc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,WELIBNUTUBSYGS-UHFFFAOYSA-N
rxn:4:204977:222438,O=C(Nc1cc([N+](=O)[O-])ccc1F)c1ccc(Cl)c(-c2ncc(OC(F)F)cn2)c1,QEJJHYGFMQKQPF-UHFFFAOYSA-N
rxn:4:205009:226663,N#CCc1cnc(F)c(-c2ccc(N3CCSCC3)nc2)c1,GIJXHNUCTLUFBQ-UHFFFAOYSA-N
rxn:4:205034:226432,N#Cc1c(Cl)cc(-c2ccc(C3CCCC3)nc2F)cc1[N+](=O)[O-],WOBQZZPMQROIIT-UHFFFAOYSA-N
rxn:4:205037:222834,CCC(CC)NC(=O)c1ccc(-c2cc([N+](=O)[O-])cc(F)c2C#N)cc1,UQTKPTMVPSDQEC-UHFFFAOYSA-N
rxn:4:205037:222836,CC(C)(C)CC(=O)Nc1ccc(-c2cc([N+](=O)[O-])cc(F)c2C#N)cc1,PISRLYOIMMBXFS-UHFFFAOYSA-N
rxn:4:205037:225199,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1cc(F)c(OC2CCCC2)c(F)c1,HAQWKMFRDROHHH-UHFFFAOYSA-N
rxn:4:205037:225739,CCCCOc1c(F)cc(-c2cc([N+](=O)[O-])cc(F)c2C#N)cc1F,RLJHQSCNXWNOON-UHFFFAOYSA-N
rxn:4:205037:227228,CC(C)COc1ccc(-c2cc([N+](=O)[O-])cc(F)c2C#N)cn1,AUYRUYNFTKJDER-UHFFFAOYSA-N
rxn:4:205264:225684,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCOCC3)nc2C)c1C#N,LMDIRLQBVHBCHJ-UHFFFAOYSA-N
rxn:4:205264:227314,Cc1cc([N+](=O)[O-])cc(-c2ccc(CC(C)C)nc2F)c1C#N,PUQSGTGLFBBZFC-UHFFFAOYSA-N
rxn:4:205660:226134,Cc1c(-c2cnc(OC3CCSC3)nc2)cc(C#N)cc1C1CC1,DNTLJAHRTSCQEE-UHFFFAOYSA-N
rxn:4:208148:225923,O=[N+]([O-])c1cc(Cl)nc(-c2cnc(OC3CCCC3)nc2Cl)c1,ZAPWAGQYTJRUBA-UHFFFAOYSA-N
rxn:4:208162:226675,O=[N+]([O-])c1cnc(F)c(-c2cnc(C3CCCC3)nc2Cl)c1,VXCMHPJTMUMMPV-UHFFFAOYSA-N
rxn:4:209629:226155,CC(=O)c1cc(-c2cnc(C3CCCOC3)nc2)cc(C2CC2)c1,KAZIGBOCMULKSO-UHFFFAOYSA-N
rxn:4:209698:226155,CC(=O)c1cc(-c2ccc(N3CCCCC3=O)nc2)cc(C2CC2)c1,CBSZFNHYIDGWGD-UHFFFAOYSA-N
rxn:4:212843:226054,CN1CCN(c2ccc(-c3cnc(C(F)(F)C(F)(F)F)nc3)c3c2C[C@H](N(Cc2ccccc2)Cc2ccccc2)CC3)CC1,UYYHUAYPVQGOIW-MUUNZHRXSA-N
rxn:4:217545:225576,Cc1c([N+](=O)[O-])cc(-c2ccc(N3CCCC3)c(C#N)c2)c2[nH]ncc12,RNFGJAXLEHCIIB-UHFFFAOYSA-N
rxn:4:217565:225677,Cn1cc2cc([N+](=O)[O-])cc(-c3ccc(C4CCCCC4)nc3F)c2n1,NLYCATGGXOKXIH-UHFFFAOYSA-N
rxn:4:178812:225923,COC(=O)c1cc(-c2cnc(OC3CCCC3)nc2Cl)oc1C,WOCDOOAXDUYKBM-UHFFFAOYSA-N
rxn:4:192817:222656,O=C(NC1CCCCC1)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F,XSKXOLRFXMHYMS-UHFFFAOYSA-N
rxn:4:195034:222886,N#Cc1cc(N2CCNCC2)ccc1-c1ccc(N=C=S)cc1,KWSMARAIQATHAU-UHFFFAOYSA-N
rxn:4:195095:222803,FC(F)c1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cnc1Cl,VUNYDISHRNFJBU-UHFFFAOYSA-N
rxn:4:195155:222803,O=[N+]([O-])c1cc(Cl)c(F)cc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,YLAQHJLJOSPTRA-UHFFFAOYSA-N
rxn:4:195186:227419,O=[N+]([O-])c1cc(F)c(F)c(-c2ccc(C3CCC3)nc2F)c1,GQJRZRHGYPBUPI-UHFFFAOYSA-N
rxn:4:195487:225881,Cc1cc(F)c(-c2ccc(C3CCOCC3)nc2F)cc1C#N,UBLKMJDLTNOFPF-UHFFFAOYSA-N
rxn:4:195496:223241,FS(F)(F)(F)(F)c1ccc(-c2cncc(C3CCNC3)c2)cn1,MDDONEAWKDQGJI-UHFFFAOYSA-N
rxn:4:195593:226444,Cc1nc(C2CCCO2)ccc1-c1cnc(C)c(C(F)F)c1,PBZZDEKBBGYIOF-UHFFFAOYSA-N
rxn:4:195612:225881,Cc1cc(-c2ccc(C3CCOCC3)nc2F)cc([N+](=O)[O-])c1Cl,VWVJPGZSOPCSER-UHFFFAOYSA-N
rxn:4:195612:226438,Cc1cc(-c2cnc(C3CCCC3)cc2F)cc([N+](=O)[O-])c1Cl,RIESUNRCDRCNCF-UHFFFAOYSA-N
rxn:4:195632:225881,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCOCC3)nc2F)c1Cl,SUXDEEFAZBZNNN-UHFFFAOYSA-N
rxn:4:195642:225677,Cc1cc(F)c(-c2ccc(C3CCCCC3)nc2F)cc1[N+](=O)[O-],OPLRJEBHSPVZMA-UHFFFAOYSA-N
rxn:4:195643:225881,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCOCC3)nc2F)c1F,NCFNQIZIGLBMPC-UHFFFAOYSA-N
rxn:4:195798:223170,Clc1ncc(-c2cnc(C3CCCNC3)nc2)cc1C1CC1,BUYDTYURQOWISK-UHFFFAOYSA-N
rxn:4:195810:223002,Fc1cc(C2CCNCC2)ccc1-c1ccnc(C2CC2)c1F,HRGDKSBYUBTTIK-UHFFFAOYSA-N
rxn:4:196856:226134,Cc1c(-c2ccc(C3CCCCO3)nc2)cc(C#N)cc1C1CC1,SBXSCNYYMYYTMA-UHFFFAOYSA-N
rxn:4:201294:226340,N#Cc1cc(-c2cnc(OCC3CC3)c(C#N)c2)c(Cl)c(C2CC2)c1,BAGZVHOGMUNOLD-UHFFFAOYSA-N
rxn:4:202969:222689,NOCc1ccc([N+](=O)[O-])cc1-c1ccc(C(=O)Nc2ccc(Cl)cn2)cc1,BUZHVDDXOTYAGI-UHFFFAOYSA-N
rxn:4:203006:226340,N#Cc1cc(-c2cnc(OCC3CC3)cn2)c(Cl)c(C2CC2)c1,VPQNYQIPEZPPTC-UHFFFAOYSA-N
rxn:4:203006:227283,N#Cc1cc(-c2cnc(OCC3CC3)cn2)cc(C2CC2)n1,HEIBMKRRSJHBGA-UHFFFAOYSA-N
rxn:4:203190:228741,N#Cc1ccc(Cl)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,WVXUCQDPUVCWDY-UHFFFAOYSA-N
rxn:4:205037:223070,CC(C)(C)OC(=O)Nc1cc(-c2cc([N+](=O)[O-])cc(F)c2C#N)cs1,XUDNKIUCNKXORD-UHFFFAOYSA-N
rxn:4:205037:225047,Cc1cc(-c2cc([N+](=O)[O-])cc(F)c2C#N)cnc1N1CCC(C)CC1,VKRXVRXOKDLXGB-UHFFFAOYSA-N
rxn:4:205264:225554,Cc1cc([N+](=O)[O-])cc(-c2ccc(OC(C)(C)C)c(C#N)c2)c1C#N,VGUCCCDCUWMSBY-UHFFFAOYSA-N
rxn:4:205264:225677,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCCC3)nc2F)c1C#N,ATODSBVREXMDIR-UHFFFAOYSA-N
rxn:4:205264:227296,Cc1cc([N+](=O)[O-])cc(-c2ccc(OC3CCC3)nc2)c1C#N,JMEQNRKWIDHHOM-UHFFFAOYSA-N
rxn:4:205264:227954,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCC3)nc2)c1C#N,URAVQIZUIHYEKE-UHFFFAOYSA-N
rxn:4:205990:223000,Fc1cc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)ccc1C1CCCNC1,KJOCOMWSRKFJPB-UHFFFAOYSA-N
rxn:4:206197:226340,Cc1nc(OC2CCOC2)ncc1-c1cc(C#N)cc(C2CC2)c1Cl,ZNEAMARYSLADRX-UHFFFAOYSA-N
rxn:4:206436:224331,O=C(c1cnc(Cl)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N1CCOCC1,XOWYVJODVQXNAS-UHFFFAOYSA-N
rxn:4:208313:225320,Cc1c(C#N)cnc(Cl)c1-c1ccc(N2CCOCC2)c(F)c1F,AAQJXJRROUMIQB-UHFFFAOYSA-N
rxn:4:208444:222803,CC(F)(F)c1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cn1,YFRXCBGLQMDATC-UHFFFAOYSA-N
rxn:4:209622:226340,N#Cc1cc(-c2cnc(C3=CCCCC3)cn2)c(Cl)c(C2CC2)c1,VQKDYWFWSVWVAH-UHFFFAOYSA-N
rxn:4:179465:226382,CSc1cc(C(C)=O)cc(-c2cnc(C3CCCCC3)nc2)c1F,OWIXPQRBPFFYKX-UHFFFAOYSA-N
rxn:4:179467:225881,CSc1cc(-c2ccc(C3CCOCC3)nc2F)cc(C(C)=O)c1F,WVFRTQMJFDLDGO-UHFFFAOYSA-N
rxn:4:191292:223000,Fc1cc(-c2cc(OC(F)(F)F)ccn2)ccc1C1CCCNC1,YZLRPIJBXCPAKI-UHFFFAOYSA-N
rxn:4:191306:223200,Fc1nc(OC(F)F)ccc1-c1ccc(C2CCNC2)cc1,KLLMXYCGNMDPQY-UHFFFAOYSA-N
rxn:4:193285:225314,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCOCC1,HLAMJCIAOGWFBE-UHFFFAOYSA-N
rxn:4:194934:222803,C#Cc1nc(Cl)ccc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,HNSNPHRJNBPLSD-UHFFFAOYSA-N
rxn:4:194934:223004,C#Cc1nc(Cl)ccc1-c1ccc(C2CCNCC2)c(F)c1,FCUNBGPUHWRESF-UHFFFAOYSA-N
rxn:4:195040:223005,FCc1cc(-c2ccc(C3CCNCC3)c(Cl)c2)cnc1Cl,YTANSBGAWDEKAW-UHFFFAOYSA-N
rxn:4:195496:223278,FS(F)(F)(F)(F)c1ccc(-c2cnn(C3CCNCC3)c2)cn1,FXCUGQCCUVODGP-UHFFFAOYSA-N
rxn:4:195496:223280,FS(F)(F)(F)(F)c1ccc(-c2cnc(C3CCNC3)nc2)cn1,CRCFAWCYDRBAOF-UHFFFAOYSA-N
rxn:4:195613:226438,Cc1c(Cl)cc([N+](=O)[O-])cc1-c1cnc(C2CCCC2)cc1F,FKDFTPPUAMFLDM-UHFFFAOYSA-N
rxn:4:195643:226431,Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCCC3)c(F)c2)c1F,RTNHUFCZMPMTEX-UHFFFAOYSA-N
rxn:4:195704:223200,Cc1c(F)c(-c2ccc(C3CCNC3)cc2)cc([N+](=O)[O-])c1F,OLHLKVFZMJPPJK-UHFFFAOYSA-N
rxn:4:195704:225674,Cc1c(F)c(-c2cnc(C3CCCCC3)cc2F)cc([N+](=O)[O-])c1F,VBHGYXIVJLLTPJ-UHFFFAOYSA-N
rxn:4:195704:225677,Cc1c(F)c(-c2ccc(C3CCCCC3)nc2F)cc([N+](=O)[O-])c1F,ZHMWVWMPBMPHQK-UHFFFAOYSA-N
rxn:4:195807:225881,Fc1cnc(C2CC2)cc1-c1ccc(C2CCOCC2)nc1F,NOCGTLHKCPALOE-UHFFFAOYSA-N
rxn:4:195808:225881,Fc1nc(C2CCOCC2)ccc1-c1nccc(C2CC2)c1F,NTDAWVUWHFFITG-UHFFFAOYSA-N
rxn:4:196762:226155,CC(=O)c1cc(-c2ccc(C3COCCC3=O)nc2)cc(C2CC2)c1,KVMOBHUPDZHOEP-UHFFFAOYSA-N
rxn:4:202951:227413,COc1cc([N+](=O)[O-])cc(-c2cnc(C3CCC3)cc2F)c1C#N,ANKLMEBWRVPJEY-UHFFFAOYSA-N
rxn:4:202969:224259,NOCc1ccc([N+](=O)[O-])cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cc1,YIUCICKZFAABAE-UHFFFAOYSA-N
rxn:4:203006:227450,FC1(F)CC1c1cccc(-c2cnc(OCC3CC3)cn2)c1,QDYBYJRFCMCJDE-UHFFFAOYSA-N
rxn:4:203006:227668,COc1c(F)cc(-c2cnc(OCC3CC3)cn2)c(C)c1F,SJGYELIJSWZCIQ-UHFFFAOYSA-N
rxn:4:203099:225946,CC(=O)c1cc(-c2cnc(OCC(C)C)nc2)cc(C(F)(F)F)c1,BUXYYGUXLHXKQA-UHFFFAOYSA-N
rxn:4:203154:228397,COc1cc(-c2cnc(OCC3CCC3)nc2)cc(F)c1F,JFYXYLHLQLZNBQ-UHFFFAOYSA-N
rxn:4:203190:225955,Cc1nccn1-c1cc(F)c(-c2cnc(OCC3CC(F)(F)C3)nc2)cn1,ASYOHKQPAFGYML-UHFFFAOYSA-N
rxn:4:203190:226462,CCn1cnc2cc(-c3cnc(OCC4CC(F)(F)C4)nc3)c(F)cc21,LZSPEXUIIBIFPA-UHFFFAOYSA-N
rxn:4:205011:224778,N#CCc1cc(-c2c(F)cc(OC3CCOCC3)cc2F)c(F)cn1,JFMUSOWDMJKBAI-UHFFFAOYSA-N
rxn:4:205037:222546,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(OCCNC2CCCCC2)c(F)c1,JJVUUBIPGVUOLZ-UHFFFAOYSA-N
rxn:4:205264:227085,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCC3)nc2)c1C#N,WUZWAAGJWYBPJX-UHFFFAOYSA-N
rxn:4:208222:222803,CSc1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cn1,IZFRKMNJBAZQQU-UHFFFAOYSA-N
rxn:4:208235:225923,COc1ncc(-c2cnc(OC3CCCC3)nc2Cl)c(Cl)n1,ADANULJJRGUHEZ-UHFFFAOYSA-N
rxn:4:208339:223240,FS(F)(F)(F)(F)c1ncc(-c2ccc(C3CCNC3)nc2)cn1,QNMYWLDGFMCXRY-UHFFFAOYSA-N
rxn:4:210242:225683,Cc1nc2cc(-c3ccc(C4CCCOC4)nc3C)cc([N+](=O)[O-])c2o1,QZXGFQGFOOYYHV-UHFFFAOYSA-N
rxn:4:217319:225061,CC1CCN(c2ccc(-c3cc([N+](=O)[O-])c4cn[nH]c4c3)c(F)c2)CC1,VHIKXQZLNGSWLD-UHFFFAOYSA-N
rxn:4:180901:223002,C#Cc1ccc(-c2ccc(C3CCNCC3)cc2F)c(F)c1F,YXMWPOVKJOIQAY-UHFFFAOYSA-N
rxn:4:181258:223200,FS(F)(F)(F)(F)c1cccc(-c2ccc(C3CCNC3)cc2)c1,JSYJELZAMXGUJV-UHFFFAOYSA-N
rxn:4:185754:225839,Fc1cccc(-c2ncc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)cn2)c1,ZOPHWCPHWDNVMA-UHFFFAOYSA-N
rxn:4:188119:223200,FC(F)COc1ccc(-c2ccc(C3CCNC3)cc2)cn1,JNTMUTNDDCVLJS-UHFFFAOYSA-N
rxn:4:192624:224390,CC(F)(F)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(S(N)(=O)=O)c1,YIESEZZZYOOXAC-UHFFFAOYSA-N
rxn:4:194878:223004,Fc1cc(-c2ncc(C(F)F)s2)ccc1C1CCNCC1,AZWMQEBLUVJFOI-UHFFFAOYSA-N
rxn:4:195163:223002,O=[N+]([O-])c1c(-c2ccc(C3CCNCC3)cc2F)ccc(Cl)c1F,PCKXLKSASBFMPR-UHFFFAOYSA-N
rxn:4:195496:223130,OC1CN(Cc2ccc(-c3ccc(S(F)(F)(F)(F)F)nc3)cc2)C1,JFXVLPNJIRROBF-UHFFFAOYSA-N
rxn:4:195616:225881,Cc1c(F)cc(-c2ccc(C3CCOCC3)nc2F)cc1[N+](=O)[O-],OXFCSQBSPNLRTO-UHFFFAOYSA-N
rxn:4:195622:225300,Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(OC2CCOCC2)nc1F,JCZKQPZBIBSTGE-UHFFFAOYSA-N
rxn:4:195622:225802,Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(OC2CCCC2)nc1F,VXNHWIXQEYGWQL-UHFFFAOYSA-N
rxn:4:196241:227682,N#Cc1cc(-c2cnc(C3CCC3)cc2Cl)cc([N+](=O)[O-])c1,ZCWQKASFZIBMPW-UHFFFAOYSA-N
rxn:4:196868:225704,CCn1c(C)nc2cc(-c3ccc(C4CCCCO4)nc3F)c(F)cc21,QYLXMAUPQYAHPQ-UHFFFAOYSA-N
rxn:4:196868:227357,CCC(=O)c1cc(-c2ccc(C3CCCCO3)nc2F)ccc1F,XZHFWNCAKUHURZ-UHFFFAOYSA-N
rxn:4:198289:222925,Cc1c(Cl)ncc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c1F,JJPHTSQQAGLCLL-UHFFFAOYSA-N
rxn:4:203017:228340,COc1nc(C2CC2)sc1-c1cnc(OCC2CC2)nc1,AJGBMSHMKBHLIA-UHFFFAOYSA-N
rxn:4:203099:226155,CC(=O)c1cc(-c2cnc(OCC(C)C)nc2)cc(C2CC2)c1,RVVHZDKYENYPQR-UHFFFAOYSA-N
rxn:4:203190:228470,O=[N+]([O-])c1ccc(Cl)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,HRXWMZMKBDNYIM-UHFFFAOYSA-N
rxn:4:205037:222398,Cc1cc(-c2cc([N+](=O)[O-])cc(F)c2C#N)ccc1NC(=O)NC1CC1,UTKKNBWEMSUZHD-UHFFFAOYSA-N
rxn:4:205037:225794,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1cnc(OC2CCCCC2)nc1,QZVITWGVVGYMKH-UHFFFAOYSA-N
rxn:4:205037:225883,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1cnc(C2CCOCC2)c(Cl)c1,FYIOKVDULYOFLT-UHFFFAOYSA-N
rxn:4:205037:226665,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1cnc(C2CCCOC2)nc1,VSPNKFBWWKXDCW-UHFFFAOYSA-N
rxn:4:205264:225129,Cc1cc([N+](=O)[O-])cc(-c2ccc(C(=O)OC(C)(C)C)cc2F)c1C#N,HQCXBWZVWHIGNT-UHFFFAOYSA-N
rxn:4:205264:226663,Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCSCC3)nc2)c1C#N,UQAWTHZESDPZRW-UHFFFAOYSA-N
rxn:4:206000:224633,COc1ccc(CN2CCOCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,VUIJRIBOINCYOM-UHFFFAOYSA-N
rxn:4:206340:224013,O=C(c1ccnc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1)N1CCOCC1,UFKHGPLVMSTQGV-UHFFFAOYSA-N
rxn:4:208261:225852,C#Cc1ncc(-c2cnc(C3CCCCC3)nc2Cl)c(C)n1,JLDJRYJPUKDINX-UHFFFAOYSA-N
rxn:4:208389:225881,Cc1ncc([N+](=O)[O-])cc1-c1ccc(C2CCOCC2)nc1F,NCYLSBWTXOYNQF-UHFFFAOYSA-N
rxn:4:209553:226155,CC(=O)c1cc(-c2ccc(N3CCC(F)(F)C3)nc2)cc(C2CC2)c1,GWMPCCWRRKVBOM-UHFFFAOYSA-N
rxn:4:209633:227779,O=[N+]([O-])c1cc(F)c(F)c(-c2cnc(C3CCOCC3)nc2Cl)c1,WYOIZVTVWSQMGF-UHFFFAOYSA-N
rxn:4:210326:225677,Cc1cc2c(C#N)cc(-c3ccc(C4CCCCC4)nc3F)cc2[nH]1,OAUDPTONYIZTDH-UHFFFAOYSA-N
rxn:4:217340:225875,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)cc2Cl)c2[nH]cnc2c1,CEHLJBIYIFCTBA-UHFFFAOYSA-N
rxn:4:224390:189979,COc1ccc(CN2CCOCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,VUIJRIBOINCYOM-UHFFFAOYSA-N
rxn:4:175875:222405,CCCc1ccc(C#Cc2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)cc1,JGFUWYBTYHQIEX-UHFFFAOYSA-N
rxn:4:179465:225852,CSc1cc(C(C)=O)cc(-c2cnc(C3CCCCC3)nc2Cl)c1F,IDGXMBZICHGVBM-UHFFFAOYSA-N
rxn:4:180084:227625,CC(=O)c1cc(-c2cnc(C3CCCO3)nc2)cc(C(C)C)c1,BLBAVCTUMSGUGM-UHFFFAOYSA-N
rxn:4:180984:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(C(F)(F)F)cc1Cl,XHJLPIJZWAHZPF-UHFFFAOYSA-N
rxn:4:181800:222807,O=C(NC1CC1)c1cc(-c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)cc([N+](=O)[O-])c1,MDKRLUBMHADNEN-UHFFFAOYSA-N
rxn:4:188709:226336,N#Cc1cc(-c2ccc(OCC3CC3)nc2)c(Cl)cc1C1CC1,YSQVESHNEUBVRG-UHFFFAOYSA-N
rxn:4:191302:223199,Fc1cc(OC(F)F)cnc1-c1cccc(C2CCNC2)c1,FQEFZFXWQLZIDY-UHFFFAOYSA-N
rxn:4:192843:222855,COc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc(C2CCCNC2)c1,KOAZATBSPTUSIY-UHFFFAOYSA-N
rxn:4:195146:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(N=C=S)c(F)c1Cl,LONKOMLJEMWRKS-UHFFFAOYSA-N
rxn:4:195207:223002,Fc1cc(C2CCNCC2)ccc1-c1cnc(C(F)(F)F)cc1Cl,BJSNKVOTHQMMOI-UHFFFAOYSA-N
rxn:4:195252:222803,Fc1cc(C(F)(F)F)nc(F)c1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,ZEKZHPSXTYZMBT-UHFFFAOYSA-N
rxn:4:195496:222998,Fc1cc(-c2ccc(S(F)(F)(F)(F)F)nc2)cc(C2CCCNC2)c1,BVLGGEDDDVYSMR-UHFFFAOYSA-N
rxn:4:195601:225881,Cc1cc(-c2ccc(C3CCOCC3)nc2F)c(F)cc1N=C=S,RPQHFZWXCXVYME-UHFFFAOYSA-N
rxn:4:195601:226444,Cc1cc(-c2ccc(C3CCCO3)nc2C)c(F)cc1N=C=S,VAMOJBNAVDMHNL-UHFFFAOYSA-N
rxn:4:195604:226444,Cc1nc(C2CCCO2)ccc1-c1ccc(N=C=S)c(C)c1F,RUGBEHDPNOVDQV-UHFFFAOYSA-N
rxn:4:197228:222405,O=C1NC(=O)C(c2cccc(-c3ccc4cc(C(F)F)cnc4c3)c2)N1,ANAGWEWKJADCRG-UHFFFAOYSA-N
rxn:4:202969:224368,CN(C(=O)OC(C)(C)C)c1cc(-c2cc([N+](=O)[O-])ccc2CON)cnc1Cl,WDYFTGXIHGNZPU-UHFFFAOYSA-N
rxn:4:203006:227447,Fc1ccc(C2CC2)c(F)c1-c1cnc(OCC2CC2)cn1,ZBIKSBPZFXJUHM-UHFFFAOYSA-N
rxn:4:203006:227669,COc1c(F)c(C)cc(-c2cnc(OCC3CC3)cn2)c1F,MKZDLLILJMYFBC-UHFFFAOYSA-N
rxn:4:203017:227283,N#Cc1cc(-c2cnc(OCC3CC3)nc2)cc(C2CC2)n1,MNTWUOYUTWWYOO-UHFFFAOYSA-N
rxn:4:203190:227676,COc1c(F)c(-c2cnc(OCC3CC(F)(F)C3)nc2)cc(C)c1Cl,ZNNKPXVGWFFNBK-UHFFFAOYSA-N
rxn:4:204978:223004,Fc1cc(-c2cnc(OC(F)F)nc2)ccc1C1CCNCC1,GXYLVHIWTWEWJP-UHFFFAOYSA-N
rxn:4:205024:226432,N#Cc1ccc([N+](=O)[O-])cc1-c1ccc(C2CCCC2)nc1F,MDNYYYSHHGAQFT-UHFFFAOYSA-N
rxn:4:205037:225191,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1cnc(OC2CCCCC2)cc1F,BYZYZCFEGPGFNV-UHFFFAOYSA-N
rxn:4:205037:225234,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(N2CCCCC2)c(F)c1F,MMGUWRBJWFXHMK-UHFFFAOYSA-N
rxn:4:205037:226505,CC(C)COc1ncc(-c2cc([N+](=O)[O-])cc(F)c2C#N)cc1Cl,RAGRHZIKJFXBQM-UHFFFAOYSA-N
rxn:4:205045:225881,N#Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCOCC3)nc2F)c1F,AHQDRJWRRGSCEJ-UHFFFAOYSA-N
rxn:4:205045:226174,N#Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCCC3)nc2)c1F,ZTKKBBJQXSODEW-UHFFFAOYSA-N
rxn:4:205059:223000,N#Cc1cc(C(F)(F)F)ncc1-c1ccc(C2CCCNC2)c(F)c1,QQUUGGNTGOOAKH-UHFFFAOYSA-N
rxn:4:205264:227510,Cc1cc([N+](=O)[O-])cc(-c2ccc(OC(C)C)nc2F)c1C#N,YIKLVLLJMWNDND-UHFFFAOYSA-N
rxn:4:205264:227625,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCO3)nc2)c1C#N,JRTLLSDXIIJGCI-UHFFFAOYSA-N
rxn:4:205721:225316,Fc1cccc(-c2ncc(-c3cnc(OC4COCC4(F)F)nc3)c(Cl)n2)c1,JYCHWLRPAMNYMW-UHFFFAOYSA-N
rxn:4:208261:225674,C#Cc1ncc(-c2cnc(C3CCCCC3)cc2F)c(C)n1,OLSOKOCAHWWFNO-UHFFFAOYSA-N
rxn:4:217286:225197,N#Cc1cnc2c(-c3cc(F)c(OC4CCCC4)c(Cl)c3)c[nH]cc1-2,OHLRATNSMOHIFU-UHFFFAOYSA-N
rxn:4:217340:225576,N#Cc1cc(-c2cc([N+](=O)[O-])cc3nc[nH]c23)ccc1N1CCCC1,IBSGFJXATXJYFM-UHFFFAOYSA-N
rxn:4:180084:227626,CC(=O)c1cc(-c2cnc(C3CCOC3)nc2)cc(C(C)C)c1,SDBYEVLAZLZUHC-UHFFFAOYSA-N
rxn:4:181008:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(C(F)F)c(F)c1F,ASHZJDRROOHQRS-UHFFFAOYSA-N
rxn:4:181259:223200,FS(F)(F)(F)(F)c1ccc(-c2ccc(C3CCNC3)cc2)cc1,UICNSRPOVOORBE-UHFFFAOYSA-N
rxn:4:181259:223240,FS(F)(F)(F)(F)c1ccc(-c2ccc(C3CCNC3)nc2)cc1,HSPZNGIHNMUZSQ-UHFFFAOYSA-N
rxn:4:182688:223000,Fc1cc(-c2cc3c(s2)CCC3)ccc1C1CCCNC1,PDQCSGGWZFCWAV-UHFFFAOYSA-N
rxn:4:185754:226682,FC(F)(F)C(Oc1cncc(-c2cnc(-n3cccc3)c(Cl)c2)c1)C(F)(F)F,CAWMNYPJLMKCNT-UHFFFAOYSA-N
rxn:4:186806:224013,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(OC(F)F)c1)N1CCOCC1,ICHWSSBOOQRUQJ-UHFFFAOYSA-N
rxn:4:188381:226155,CCOC(=O)c1ccc(-c2cc(C(C)=O)cc(C3CC3)c2)nc1Cl,AXYDZRDRTCKLJS-UHFFFAOYSA-N
rxn:4:189213:224013,O=C(ON1C(=O)CCC1=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(F)c1,ASWHIZCVQHQTOE-UHFFFAOYSA-N
rxn:4:191280:223200,FC(F)Oc1cnc(-c2ccc(C3CCNC3)cc2)c(Cl)c1,GIAHLXCNXRTUHA-UHFFFAOYSA-N
rxn:4:192843:222807,O=C(NC1CC1)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc([N+](=O)[O-])c1,MIFBTPBIUJPUQF-UHFFFAOYSA-N
rxn:4:192876:226155,COc1cc(-c2cc(C(C)=O)cc(C3CC3)c2)cnc1C1CCC1,MQTVCWRLOHEDFG-UHFFFAOYSA-N
rxn:4:195157:223002,O=[N+]([O-])c1cc(-c2ccc(C3CCNCC3)cc2F)cc(Cl)c1F,UHCSEWUOVFVESK-UHFFFAOYSA-N
rxn:4:195496:223312,FS(F)(F)(F)(F)c1ccc(-c2ccc(C3CNC3)cc2)cn1,GENRIPGDEYNAAS-UHFFFAOYSA-N
rxn:4:195704:225852,Cc1c(F)c(-c2cnc(C3CCCCC3)nc2Cl)cc([N+](=O)[O-])c1F,FEWMXFLIAQXSEO-UHFFFAOYSA-N
rxn:4:196673:227793,O=[N+]([O-])c1cc(-c2ccc(C3CCCC3)nc2F)c(F)cc1Cl,FYJVADQXHKFVRO-UHFFFAOYSA-N
rxn:4:198185:222790,CC(C)(C)OC(=O)Nc1cc(Cl)cc(-c2nccc(F)c2F)c1,GCGQCUVSVHFSJA-UHFFFAOYSA-N
rxn:4:201282:226336,CCCOc1ccc(-c2cc(C#N)c(C3CC3)cc2Cl)c(C#N)n1,SNBHLOFENPQBIM-UHFFFAOYSA-N
rxn:4:203006:225941,FC(F)(F)c1cc(-c2cnc(OCC3CC3)cn2)cnc1C1CC1,JSTGQWQWRUUFKJ-UHFFFAOYSA-N
rxn:4:203190:228278,COc1cc(C)c(F)cc1-c1cnc(OCC2CC(F)(F)C2)nc1,MZBBZUAQEKOFQQ-UHFFFAOYSA-N
rxn:4:203512:228021,CC(=O)c1cc(C)cc(-c2cnc(OCC3CCCCO3)nc2)c1,YUDSYCDRBBNENT-UHFFFAOYSA-N
rxn:4:205037:223312,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(C2CNC2)cc1,WFPLVRDAIVGJOS-UHFFFAOYSA-N
rxn:4:205037:227085,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(C2CCCC2)nc1,MZFFLPOBCCKWTR-UHFFFAOYSA-N
rxn:4:205264:227315,Cc1cc([N+](=O)[O-])cc(-c2cnc(CC(C)C)cc2F)c1C#N,QJXQTQFMMPDIGS-UHFFFAOYSA-N
rxn:4:208233:222925,CSc1nc(Cl)ncc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,KGANHDROUQVLPE-UHFFFAOYSA-N
rxn:4:208261:225724,C#Cc1ncc(-c2ccc(OCCN(C)C)c(F)c2)c(C)n1,WCKVKWFZTKKJHQ-UHFFFAOYSA-N
rxn:4:208291:225201,Cc1nccc(-c2ccc(OC3CCCC3)c(F)c2F)c1C#N,KSDRVHMPZZGGMR-UHFFFAOYSA-N
rxn:4:209622:228224,Cc1cc(C#N)cc(-c2cnc(C3=CCCCC3)cn2)c1Cl,DVVVCWSKMMKCEM-UHFFFAOYSA-N
rxn:4:209738:227779,O=[N+]([O-])c1cc(F)c(F)c(-c2ncc(C3CCCCC3)cn2)c1,JJLYCHQWAQBVCD-UHFFFAOYSA-N
rxn:4:209915:225881,O=[N+]([O-])c1cc(-c2ccc(C3CCOCC3)nc2F)c2ncsc2c1,DPCUZXPOIHXTQL-UHFFFAOYSA-N
rxn:4:217311:225219,CC1CCCCN1c1cc(F)c(-c2cc([N+](=O)[O-])cc3cn[nH]c23)cn1,DUPLQSWYZZMXPN-UHFFFAOYSA-N
rxn:4:175856:222404,CCc1cc(-c2ccc(C3NC(=O)NC3=O)cc2)ccc1-c1ccc(OC(F)(F)F)cc1,KYBSVLPVWHHNTF-UHFFFAOYSA-N
rxn:4:181258:223240,FS(F)(F)(F)(F)c1cccc(-c2ccc(C3CCNC3)nc2)c1,ZGZUFRFJWHGAOA-UHFFFAOYSA-N
rxn:4:181264:223239,FS(F)(F)(F)(F)c1cc(Cl)cc(-c2cncc(C3CCCN3)c2)c1,LJNCAGUWXPIYCM-UHFFFAOYSA-N
rxn:4:181264:223241,FS(F)(F)(F)(F)c1cc(Cl)cc(-c2cncc(C3CCNC3)c2)c1,ZISRUWYFRWUKIF-UHFFFAOYSA-N
rxn:4:181266:223241,Fc1cc(-c2cncc(C3CCNC3)c2)cc(S(F)(F)(F)(F)F)c1,NALXNGBTZZAZCP-UHFFFAOYSA-N
rxn:4:188744:227764,COc1cc(-c2cc(F)c(C(F)F)c(F)c2)ccc1C=C[N+](=O)[O-],BLLGDIBVBHGUQD-UHFFFAOYSA-N
rxn:4:191284:223199,FC(F)(F)Oc1ccc(-c2cccc(C3CCNC3)c2)nc1,QTISZACOSOGCGI-UHFFFAOYSA-N
rxn:4:191320:223002,Fc1cc(C2CCNCC2)ccc1-c1ncc(OC(F)(F)F)cc1F,XABIHGSSZJTLGS-UHFFFAOYSA-N
rxn:4:192788:222405,Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1-c1cccc(C2NC(=O)NC2=O)c1,IHAQUYIUFSABEK-UHFFFAOYSA-N
rxn:4:195207:222803,FC(F)(F)c1cc(Cl)c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cn1,ZMFFGTXGVMHQKV-UHFFFAOYSA-N
rxn:4:195496:222925,FC(F)(F)c1cc(-c2ccc(S(F)(F)(F)(F)F)nc2)ccc1C1CNC1,HCFAYMPHGQDKTQ-UHFFFAOYSA-N
rxn:4:195599:226446,Cc1cc(-c2ccc(C3CCOC3)nc2C)c(Cl)cc1N=C=S,YJJJSPVUBFLPGE-UHFFFAOYSA-N
rxn:4:195622:225881,Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(C2CCOCC2)nc1F,BMUVWWOWQQPXLU-UHFFFAOYSA-N
rxn:4:195704:225601,Cc1c(F)c(-c2ccc(C3(C#N)CCC3)cc2F)cc([N+](=O)[O-])c1F,IYJDXZZPDPSKRV-UHFFFAOYSA-N
rxn:4:195704:227628,Cc1c(F)c(-c2cnc(C3CCC3)nc2Cl)cc([N+](=O)[O-])c1F,NCHFJVZINPUXEQ-UHFFFAOYSA-N
rxn:4:196660:227682,N#Cc1cc(-c2ccc(C3CCCC3)nc2)cc([N+](=O)[O-])c1,MYZFXBBIBISUNL-UHFFFAOYSA-N
rxn:4:198835:222511,O=C(NC1CCCCC1)c1cc(-c2cc3cnccc3c(F)c2F)cc([N+](=O)[O-])c1,YRCJSHBAKSNBGE-UHFFFAOYSA-N
rxn:4:203017:226744,CCc1cc(-c2cnc(OCC3CC3)nc2)cnc1C(F)(F)F,XMKJNZUGAIFVGW-UHFFFAOYSA-N
rxn:4:203146:228226,Cc1c(Cl)cc(C#N)cc1-c1cnc(OCC2CCC2)cn1,MSPAZKBWNLCOTO-UHFFFAOYSA-N
rxn:4:203154:228019,CC(=O)c1ccc(C)c(-c2cnc(OCC3CCC3)nc2)c1,NWKCJTQYJVRTAU-UHFFFAOYSA-N
rxn:4:203154:228867,CCc1nc(OC)c(-c2cnc(OCC3CCC3)nc2)s1,YEKVLLKYXXTTAI-UHFFFAOYSA-N
rxn:4:205036:226432,N#Cc1cc(F)c([N+](=O)[O-])cc1-c1ccc(C2CCCC2)nc1F,VJIPLZZQSNANIC-UHFFFAOYSA-N
rxn:4:205264:225536,Cc1cc([N+](=O)[O-])cc(-c2ccc(OCC(C)C)c(C#N)c2)c1C#N,IMEWCIZCPHGLSL-UHFFFAOYSA-N
rxn:4:205991:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(-c2cccc(C(F)(F)F)c2)nn1,ZWDAMGLKHXAUHM-UHFFFAOYSA-N
rxn:4:208162:222803,O=[N+]([O-])c1cnc(F)c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c1,CYYVWAMUSXTUSG-UHFFFAOYSA-N
rxn:4:208225:222803,COc1nc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cnc1Cl,NSPSXSGTEOGNGZ-UHFFFAOYSA-N
rxn:4:208339:223139,FS(F)(F)(F)(F)c1ncc(-c2ccc(C3CCNCC3)nc2)cn1,UQVOMZGIUKVAFW-UHFFFAOYSA-N
rxn:4:209909:225683,Cc1nc(C2CCCOC2)ccc1-c1cc2c(Cl)ncc(C#N)c2s1,ZCHSDERABWHQOI-UHFFFAOYSA-N
rxn:4:210477:225677,Fc1nc(C2CCCCC2)ccc1-c1ccc2c(c1)ncn2C1CC1,YZEHDGJGBPVZSY-UHFFFAOYSA-N
rxn:4:217277:225197,N#Cc1c(-c2cc(F)c(OC3CCCC3)c(Cl)c2)cnc2[nH]ccc12,LWWOTZNGDKYNGB-UHFFFAOYSA-N
rxn:4:217311:224251,CC1CCCN(C(=O)c2ccc(-c3cc([N+](=O)[O-])cc4cn[nH]c34)c(F)c2)C1,ARPMFRFBLSCOPC-UHFFFAOYSA-N
rxn:4:217311:225318,O=[N+]([O-])c1cc(-c2c(F)cc(N3CCOCC3)cc2F)c2[nH]ncc2c1,JNWPUXZIWZFMEU-UHFFFAOYSA-N
rxn:4:217545:225209,Cc1nc(N2CCCCC2C)ncc1-c1cc([N+](=O)[O-])c(C)c2cn[nH]c12,YTHOGPYTQCZUTQ-UHFFFAOYSA-N
rxn:4:175669:222389,COc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,CCNDBGSVASMQCT-UHFFFAOYSA-N
rxn:4:181259:223241,FS(F)(F)(F)(F)c1ccc(-c2cncc(C3CCNC3)c2)cc1,LCYJVZVSORFTHS-UHFFFAOYSA-N
rxn:4:181721:223200,FC1(F)CC(c2ccc(-c3ccc(C4CCNC4)cc3)cc2)C1,ITMYGOITUQFDPL-UHFFFAOYSA-N
rxn:4:185753:226399,FC(F)(F)C(Oc1ccncc1-c1ccc(-c2ncccn2)cc1)C(F)(F)F,FLOYOSKDZHWIGJ-UHFFFAOYSA-N
rxn:4:188174:225314,O=[N+]([O-])c1cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c(F)cc1OC(F)F,DYVZICAFMQOXAD-UHFFFAOYSA-N
rxn:4:189772:224390,Cc1ccc(CN(C)C2CC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,OLZYBBIJQPHHGT-UHFFFAOYSA-N
rxn:4:189939:224390,COc1cc(C(=O)N2CCOCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,DEGIPSWGMGAADV-UHFFFAOYSA-N
rxn:4:192843:222589,OC1CCN(CCOc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4F)nc3)cc2Cl)CC1,MSJWFXCEBCOXOX-UHFFFAOYSA-N
rxn:4:192847:223311,c1cc(-c2ccc(OC3CCCC3)cn2)cc(C2CNC2)c1,KVSJSRKUODHZNG-UHFFFAOYSA-N
rxn:4:193285:224390,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N1CCOCC1,GYKLXSIFTOQMEQ-UHFFFAOYSA-N
rxn:4:195066:222846,N#Cc1ccc(C2CCCNC2)cc1-c1ccc(N=C=S)cc1F,HEVGLWWOJRDJGT-UHFFFAOYSA-N
rxn:4:195161:227419,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(C3CCC3)nc2F)c1,CBHNVGSDLNSZNR-UHFFFAOYSA-N
rxn:4:195496:223059,FS(F)(F)(F)(F)c1ccc(-c2ccc(N3CCNCC3)cc2Cl)cn1,QVSYMKQJBQWVPT-UHFFFAOYSA-N
rxn:4:195632:226432,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCC3)nc2F)c1Cl,PURWHDFSCDCJJZ-UHFFFAOYSA-N
rxn:4:195642:226438,Cc1cc(F)c(-c2cnc(C3CCCC3)cc2F)cc1[N+](=O)[O-],LGWJHFQTBLQHND-UHFFFAOYSA-N
rxn:4:195704:226438,Cc1c(F)c(-c2cnc(C3CCCC3)cc2F)cc([N+](=O)[O-])c1F,CZTLLECNOFORHA-UHFFFAOYSA-N
rxn:4:196866:227682,N#Cc1cc(-c2ccc(C3CCCOC3)nc2F)cc([N+](=O)[O-])c1,ZBPMQWBQLBULND-UHFFFAOYSA-N
rxn:4:196867:227682,N#Cc1cc(-c2ccc(C3CCOCC3)nc2F)cc([N+](=O)[O-])c1,LZSAZNODKIHZLQ-UHFFFAOYSA-N
rxn:4:198187:223004,Fc1cc(-c2cnc(F)c(F)c2Cl)ccc1C1CCNCC1,MXBIWALGFJVIHU-UHFFFAOYSA-N
rxn:4:203017:227020,C(#CC1CC1)c1cncc(-c2cnc(OCC3CC3)nc2)c1,HKPFXNRYDMJVHK-UHFFFAOYSA-N
rxn:4:205024:226675,N#Cc1ccc([N+](=O)[O-])cc1-c1cnc(C2CCCC2)nc1Cl,TVOPDFFODHMSTQ-UHFFFAOYSA-N
rxn:4:205037:222437,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1,XPXLQHGTLUJBHY-UHFFFAOYSA-N
rxn:4:205037:225868,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(N2CCOCC2)c(F)c1,MSFDZQKGNNLNFK-UHFFFAOYSA-N
rxn:4:208261:222915,C#Cc1ncc(-c2ccc(C(=O)NC3=NCCS3)cc2)c(C)n1,XSHMRJBWSSBVOY-UHFFFAOYSA-N
rxn:4:208261:225408,C#Cc1ncc(-c2cc3c4c(c2)CCCN4CCC3)c(C)n1,GRBLYUGZPQMJEO-UHFFFAOYSA-N
rxn:4:208312:225320,Cc1nc(Cl)c(C#N)cc1-c1ccc(N2CCOCC2)c(F)c1F,TYVNSZLCEGJTIK-UHFFFAOYSA-N
rxn:4:208435:222803,FC(F)(F)c1cc(-c2cn(C3CC3(F)F)cn2)ccc1C1CCNC1,QEYZHKHVOSRAQQ-UHFFFAOYSA-N
rxn:4:209348:226340,N#Cc1cc(-c2cnc(C3COCCO3)cn2)c(Cl)c(C2CC2)c1,JSMHJTTUVXBHIL-UHFFFAOYSA-N
rxn:4:209473:226155,CC(=O)c1cc(-c2cnc(C3CCCC3)nc2)cc(C2CC2)c1,RYUOJKLBDJXYCK-UHFFFAOYSA-N
rxn:4:209622:228008,Clc1cc(-c2cnc(C3=CCCCC3)cn2)cc(C2CC2)c1,HUZLMDHEOWHBDV-UHFFFAOYSA-N
rxn:4:209963:225047,Cc1cc(-c2cc([N+](=O)[O-])cc3cc[nH]c23)cnc1N1CCC(C)CC1,BRJTUJLLXMJPHR-UHFFFAOYSA-N
rxn:4:209969:225923,O=[N+]([O-])c1cc(-c2cnc(OC3CCCC3)nc2Cl)c2cc[nH]c2c1,ZFYGCBCGXNUSOQ-UHFFFAOYSA-N
rxn:4:210434:225677,Cc1c[nH]c2cc(-c3ccc(C4CCCCC4)nc3F)cc([N+](=O)[O-])c12,SYVWAPLUZWYRCY-UHFFFAOYSA-N
rxn:4:211475:222803,FC(F)(F)c1cc(-c2ccc(Cl)c3cn[nH]c23)ccc1C1CCNC1,YWTBTXHMKAMVAV-UHFFFAOYSA-N
rxn:4:217545:225349,CCCOc1c(F)c(F)c(-c2cc([N+](=O)[O-])c(C)c3cn[nH]c23)c(F)c1F,RYISCCYCHTXGAO-UHFFFAOYSA-N
rxn:4:179574:223241,Fc1cc(CC2CC2)ccc1-c1cncc(C2CCNC2)c1,IQCFIGXYDMIFGJ-UHFFFAOYSA-N
rxn:4:180099:227491,CC(=O)C(C)(C)c1ccc(F)c(-c2cnc(OC3CCC3)nc2)c1,JWWQQPAMFFJHPC-UHFFFAOYSA-N
rxn:4:180517:222405,CC(C)(C)c1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)cc1,CWCFTOJNWHVBOM-UHFFFAOYSA-N
rxn:4:181058:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(C2CC2)o1,NEESSLKBJJQLMV-UHFFFAOYSA-N
rxn:4:186750:227728,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3nccs3)nc2)c1)N1CCC(F)(F)C1,FFHLMHKFBGDMPW-UHFFFAOYSA-N
rxn:4:188119:223241,FC(F)COc1ccc(-c2cncc(C3CCNC3)c2)cn1,IGWRVQYFGGTXSQ-UHFFFAOYSA-N
rxn:4:193122:224013,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1)N1CCCC1,MLCPACKDAQUFGJ-UHFFFAOYSA-N
rxn:4:195051:222925,CC(F)(F)c1cnc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)s1,VZCXHUHDSACWIB-UHFFFAOYSA-N
rxn:4:195058:222925,FC(F)c1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cn1,RAJZZRSXRVIULV-UHFFFAOYSA-N
rxn:4:195161:222925,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c1,SWHRRPMBGLOPQS-UHFFFAOYSA-N
rxn:4:195262:223000,Fc1cc(-c2ncc(C3CC3)s2)ccc1C1CCCNC1,HGDBQFTYHAAZHJ-UHFFFAOYSA-N
rxn:4:195600:226446,Cc1cc(N=C=S)c(F)cc1-c1ccc(C2CCOC2)nc1C,NLZZKWCIFYFALE-UHFFFAOYSA-N
rxn:4:195613:226432,Cc1c(Cl)cc([N+](=O)[O-])cc1-c1ccc(C2CCCC2)nc1F,NJVMYWOPHSYYPK-UHFFFAOYSA-N
rxn:4:195704:226675,Cc1c(F)c(-c2cnc(C3CCCC3)nc2Cl)cc([N+](=O)[O-])c1F,ZUBJITBJNZZQPG-UHFFFAOYSA-N
rxn:4:195704:227085,Cc1c(F)c(-c2ccc(C3CCCC3)nc2)cc([N+](=O)[O-])c1F,JHMQARMKTLXKKT-UHFFFAOYSA-N
rxn:4:202874:227954,N#CCc1cc(-c2ccc(C3CCC3)nc2)cc([N+](=O)[O-])c1,AUNBWULYVQIWIX-UHFFFAOYSA-N
rxn:4:203006:227573,CCOc1cc(-c2cnc(OCC3CC3)cn2)cc(F)c1F,WVOCKQSYORBCPK-UHFFFAOYSA-N
rxn:4:203154:228398,COc1ccc(Cl)c(-c2cnc(OCC3CCC3)nc2)c1F,RHAGSEUYGIGYNA-UHFFFAOYSA-N
rxn:4:205037:226479,CCCCOc1nccc(-c2cc([N+](=O)[O-])cc(F)c2C#N)c1Cl,LLZAYGBEKSWOCI-UHFFFAOYSA-N
rxn:4:205045:225677,N#Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCCC3)nc2F)c1F,SMNASMZTKTXPGE-UHFFFAOYSA-N
rxn:4:205264:227228,Cc1cc([N+](=O)[O-])cc(-c2ccc(OCC(C)C)nc2)c1C#N,QDGABTYXRGYZDZ-UHFFFAOYSA-N
rxn:4:205982:226134,Cc1c(-c2ccc(-c3ccccc3C(F)(F)F)nn2)cc(C#N)cc1C1CC1,HASXBSXTFOPZRM-UHFFFAOYSA-N
rxn:4:208082:222803,N#Cc1cnc(F)cc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,IPWYVXBVULDDOM-UHFFFAOYSA-N
rxn:4:208223:225191,COc1ncc(-c2cnc(OC3CCCCC3)cc2F)cn1,VLUZBZDRBKAOSN-UHFFFAOYSA-N
rxn:4:208261:223002,C#Cc1ncc(-c2ccc(C3CCNCC3)cc2F)c(C)n1,SORLXTKUADXIOW-UHFFFAOYSA-N
rxn:4:208261:223008,C#Cc1ncc(-c2cc(C3CCNCC3)ccc2F)c(C)n1,AFSANUKGRKMFKU-UHFFFAOYSA-N
rxn:4:208339:223142,FS(F)(F)(F)(F)c1ncc(-c2ccc(C3CCCNC3)nc2)cn1,ISNMEVNOKLQDSH-UHFFFAOYSA-N
rxn:4:209633:226155,CC(=O)c1cc(-c2cnc(C3CCOCC3)nc2Cl)cc(C2CC2)c1,QPRLPPAWKSMOFP-UHFFFAOYSA-N
rxn:4:209879:227779,Cc1cc(N2CCC(F)(F)CC2)ncc1-c1cc([N+](=O)[O-])cc(F)c1F,FYZZUCRLABIZES-UHFFFAOYSA-N
rxn:4:211330:222803,FC(F)(F)c1cc(-c2cnc3oc(Cl)nc3c2)ccc1C1CCNC1,NCFSGDBAJVNIKP-UHFFFAOYSA-N
rxn:4:217329:225061,CC1CCN(c2ccc(-c3cc([N+](=O)[O-])c4cc[nH]c4n3)c(F)c2)CC1,REFHVOFPUUTYGN-UHFFFAOYSA-N
rxn:4:217340:224252,CC1CCCN(C(=O)c2ccc(-c3cc([N+](=O)[O-])cc4nc[nH]c34)cc2F)C1,QGOPZCAHPTVKNH-UHFFFAOYSA-N
rxn:4:180096:223241,Clc1cc(-c2cncc(C3CCNC3)c2)ccc1OC1CCCC1,LTESNXDDOWRETB-UHFFFAOYSA-N
rxn:4:180170:222405,COc1ccc(-c2c(F)cc(-c3cccc(C4NC(=O)NC4=O)c3)cc2F)cc1,UNBSHRHGFHREQA-UHFFFAOYSA-N
rxn:4:180997:223200,Fc1cc(C(F)(F)F)ccc1-c1ccc(C2CCNC2)cc1,RQJJUNQFMBBTAX-UHFFFAOYSA-N
rxn:4:181259:223239,FS(F)(F)(F)(F)c1ccc(-c2cncc(C3CCCN3)c2)cc1,UODDLMPTJHBNAJ-UHFFFAOYSA-N
rxn:4:181801:222405,O=C1NC(=O)C(c2cccc(-c3c(F)c(F)c(-c4c(F)c(F)c(F)c(F)c4F)c(F)c3F)c2)N1,SMUBEYXZWNMJKU-UHFFFAOYSA-N
rxn:4:182084:222405,Cc1cc(F)cc(C)c1-c1ccc(-c2cccc(C3NC(=O)NC3=O)c2)c(F)c1,FHZBHOUFLZEONQ-UHFFFAOYSA-N
rxn:4:187023:226822,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3cccs3)nc2Cl)c1)N1CCC(F)(F)CC1,PSFDUYRULOXVBX-UHFFFAOYSA-N
rxn:4:187027:226822,O=C(c1cc(OC(F)(F)F)cc(-c2cnc(-c3cccs3)nc2Cl)c1)N1CCC(F)(F)CC1,IANQUOWKRRQZPG-UHFFFAOYSA-N
rxn:4:187027:227632,O=C(c1cc(OC(F)(F)F)cc(-c2cnc(-c3cccs3)nc2)c1)N1CCC(F)(F)CC1,CWRYCUYQOPHAIE-UHFFFAOYSA-N
rxn:4:188097:223199,N#Cc1cc(OC(F)(F)F)ccc1-c1cccc(C2CCNC2)c1,DEJJXZUQHYKCAX-UHFFFAOYSA-N
rxn:4:188131:223199,FC(F)(F)COc1ccc(-c2cccc(C3CCNC3)c2)cn1,HUVGAKLIIZUWRC-UHFFFAOYSA-N
rxn:4:188821:228021,CCOC(=O)c1ccc(-c2cc(C)cc(C(C)=O)c2)nc1C,RZDKBSVIQCUMBB-UHFFFAOYSA-N
rxn:4:191309:223199,Fc1nc(-c2cccc(C3CCNC3)c2)ccc1OC(F)F,ZVBWPCLJRLQONU-UHFFFAOYSA-N
rxn:4:191828:222925,COc1nc(C(F)(F)F)ccc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,RGXVNNCHBZCNEO-UHFFFAOYSA-N
rxn:4:192580:226155,CC(=O)c1cc(-c2cnc(OC3CCSC3)c(F)c2)cc(C2CC2)c1,NYTNIYVCQAENLY-UHFFFAOYSA-N
rxn:4:192961:222998,COc1ccc(-c2ccc(-c3cc(F)cc(C4CCCNC4)c3)c(F)n2)cc1,PWDDGOVVHQKIPP-UHFFFAOYSA-N
rxn:4:194878:223005,FC(F)c1cnc(-c2ccc(C3CCNCC3)c(Cl)c2)s1,NNYMXSGESFWNBM-UHFFFAOYSA-N
rxn:4:195041:222925,FC(F)c1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)nc1,ALALVATXGJSOHG-UHFFFAOYSA-N
rxn:4:195151:223065,Fc1cc(N2CCNCC2)ccc1-c1ccc(N=C=S)c(F)c1F,SJYCBGRGHHPVNN-UHFFFAOYSA-N
rxn:4:195610:222925,Cc1c(Cl)ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c1[N+](=O)[O-],LSWQSBWSLAGOJG-UHFFFAOYSA-N
rxn:4:195622:226675,Cc1c(F)cc([N+](=O)[O-])cc1-c1cnc(C2CCCC2)nc1Cl,DVQAHCOWTNETED-UHFFFAOYSA-N
rxn:4:195704:226446,Cc1nc(C2CCOC2)ccc1-c1cc([N+](=O)[O-])c(F)c(C)c1F,HTUHOWNPKIIXMF-UHFFFAOYSA-N
rxn:4:196856:224833,FC(F)(F)c1cc(-c2ccc(C3CCCCO3)nc2)cc(-c2ncon2)c1,LAXUIXYUQDYXTQ-UHFFFAOYSA-N
rxn:4:198225:222803,Cc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cnc1Cl,ZHDPCSDBTMNVFB-UHFFFAOYSA-N
rxn:4:203154:226038,COc1cc(C(F)(F)F)c(F)cc1-c1cnc(OCC2CCC2)nc1,YDHXEIZPRBDZLC-UHFFFAOYSA-N
rxn:4:203190:228226,Cc1c(Cl)cc(C#N)cc1-c1cnc(OCC2CC(F)(F)C2)nc1,UEIMWWFYADCQDQ-UHFFFAOYSA-N
rxn:4:205036:225679,N#Cc1cc(F)c([N+](=O)[O-])cc1-c1ccc(N2CCCCC2)cc1F,OJQUAXVWNKQROE-UHFFFAOYSA-N
rxn:4:205264:226323,Cc1cc([N+](=O)[O-])cc(-c2ccc(OC3CCCC3)nc2)c1C#N,HTFZAUAUNQMSNV-UHFFFAOYSA-N
rxn:4:205350:227227,N#Cc1c(-c2ccc(OCC3CC3)nc2)cncc1C1CC1,XNOSNKLHLTVRKO-UHFFFAOYSA-N
rxn:4:209952:225881,N#Cc1c[nH]c2cc(-c3ccc(C4CCOCC4)nc3F)c(F)cc12,DBDMVWZUJJOEIZ-UHFFFAOYSA-N
rxn:4:211461:222803,FC(F)(F)c1cc(-c2cnc3c(Cl)c[nH]c3c2)ccc1C1CCNC1,LVRMELLCNQICGG-UHFFFAOYSA-N
rxn:4:217259:225285,CC(C)Cc1ncc(-c2cc3[nH]cnc3cc2C#N)cc1C(F)(F)F,KARZIICDMDQGOA-UHFFFAOYSA-N
rxn:4:217545:225683,Cc1nc(C2CCCOC2)ccc1-c1cc([N+](=O)[O-])c(C)c2cn[nH]c12,UNELBUUXZRJYNB-UHFFFAOYSA-N
rxn:4:174261:222389,COCc1cc(OCc2ccccc2)ccc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,QKEKOGOICFXQRU-UHFFFAOYSA-N
rxn:4:176502:223002,COc1c(-c2ccc(C3CCNCC3)cc2F)ccc(OC(F)F)c1F,AZBCXFLAFMPSAU-UHFFFAOYSA-N
rxn:4:178640:223200,Fc1cc(OC(F)F)ccc1-c1ccc(C2CCNC2)cc1,LIHQRNHWUWLJTD-UHFFFAOYSA-N
rxn:4:182082:222405,Cc1cccc(-c2cc(F)c(-c3cccc(C4NC(=O)NC4=O)c3)cc2C)c1,RLDSRUODIOXQSS-UHFFFAOYSA-N
rxn:4:182306:222405,CC(C)(C)c1ccc2sc(-c3cccc(C4NC(=O)NC4=O)c3)cc2c1,OXXQGTFGUGHYKM-UHFFFAOYSA-N
rxn:4:182765:223200,FC1(F)Oc2cc(-c3ccc(C4CCNC4)cc3)ccc2C1(F)F,UFXYTZZUUPGUOV-UHFFFAOYSA-N
rxn:4:188687:226155,CC(=O)c1cc(-c2ccc(OCC3CC3)cn2)cc(C2CC2)c1,VTRZZEYBQBIJAE-UHFFFAOYSA-N
rxn:4:189202:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(-c2ccc(OC(F)(F)F)cc2)nc1,CXTOWUVDPFINQZ-UHFFFAOYSA-N
rxn:4:189202:223071,CCS(=O)(=O)NCc1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)cc1,NRBJBNACMHDHFQ-UHFFFAOYSA-N
rxn:4:189952:224390,COc1c(Cl)cc(C(=O)N2CCOCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,ACEVOSWHQCBONJ-UHFFFAOYSA-N
rxn:4:191306:223007,Fc1cc(-c2ccc(OC(F)F)nc2F)cc(C2CCNCC2)c1,JOZGMBHJPQFQGA-UHFFFAOYSA-N
rxn:4:193481:224013,O=C1CCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)cc2F)CC1,ZHSWGRAMHRQVCA-UHFFFAOYSA-N
rxn:4:194915:222803,C#Cc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)ccn1,VDNXOGGIEYRAKF-UHFFFAOYSA-N
rxn:4:195152:226444,Cc1nc(C2CCCO2)ccc1-c1cc(F)c(N=C=S)cc1F,ROTQTMYLLYIOGL-UHFFFAOYSA-N
rxn:4:195157:227419,O=[N+]([O-])c1cc(-c2ccc(C3CCC3)nc2F)cc(Cl)c1F,BTZVZXCZGPXUSR-UHFFFAOYSA-N
rxn:4:195182:222925,O=[N+]([O-])c1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c(F)c1F,JPLHFKZWJACESE-UHFFFAOYSA-N
rxn:4:195316:222925,COc1nc(Cl)ccc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,SEYXLVYCGHWJEK-UHFFFAOYSA-N
rxn:4:195612:227413,Cc1cc(-c2cnc(C3CCC3)cc2F)cc([N+](=O)[O-])c1Cl,NONSHXMFQPQTSO-UHFFFAOYSA-N
rxn:4:195862:225881,Fc1nc(C2CCOCC2)ccc1-c1cncc(C2CC2(F)F)c1,POZVPAQNONWDRK-UHFFFAOYSA-N
rxn:4:198131:222803,Fc1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cn1,PLTWSIOMHDSQAJ-UHFFFAOYSA-N
rxn:4:198182:222803,Fc1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)nc1F,QHAYPQODSIESQX-UHFFFAOYSA-N
rxn:4:198203:222803,[O-][n+]1cc(F)ccc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,FPKITIGLHLPLIQ-UHFFFAOYSA-N
rxn:4:198286:222925,Cc1nc(Cl)c(F)cc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,JYHDOVJDLSPGMH-UHFFFAOYSA-N
rxn:4:203154:227447,Fc1ccc(C2CC2)c(F)c1-c1cnc(OCC2CCC2)nc1,XKOORFJFEZRERN-UHFFFAOYSA-N
rxn:4:203190:226200,CC(C)n1cnc2cc(-c3cnc(OCC4CC(F)(F)C4)nc3)ccc21,VXBSQBXVINEWQW-UHFFFAOYSA-N
rxn:4:205036:225674,N#Cc1cc(F)c([N+](=O)[O-])cc1-c1cnc(C2CCCCC2)cc1F,PHBOGVDCLVOQCX-UHFFFAOYSA-N
rxn:4:205036:225677,N#Cc1cc(F)c([N+](=O)[O-])cc1-c1ccc(C2CCCCC2)nc1F,IEZOTPXRVOJYBH-UHFFFAOYSA-N
rxn:4:208120:222803,O=[N+]([O-])c1cncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c1,IVYGRVLQPWESHL-UHFFFAOYSA-N
rxn:4:208233:222803,CSc1nc(Cl)ncc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,QAFGXOZGNASYAU-UHFFFAOYSA-N
rxn:4:208261:225282,C#Cc1ncc(-c2cnc(C(C)CC)c(C(F)(F)F)c2)c(C)n1,VNKVNKFAYPOGSY-UHFFFAOYSA-N
rxn:4:210207:225881,COc1cc(-c2ccc(C3CCOCC3)nc2F)cc2n[nH]c(Cl)c12,JCFBODCUOSUTNA-UHFFFAOYSA-N
rxn:4:211356:222803,FC(F)(F)c1cc(-c2cnn3c2OCC3)ccc1C1CCNC1,ORPBXCDZTYEGAK-UHFFFAOYSA-N
rxn:4:217340:225683,Cc1nc(C2CCCOC2)ccc1-c1cc([N+](=O)[O-])cc2nc[nH]c12,CKCKRJYDVMDDFV-UHFFFAOYSA-N
rxn:4:217558:225674,Cn1cnc2cc([N+](=O)[O-])cc(-c3cnc(C4CCCCC4)cc3F)c21,UDXVUWFEFNPLKH-UHFFFAOYSA-N
rxn:4:175941:222405,CCCCc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)c(F)c2)cc1,IOBJKAPEPXTSQH-UHFFFAOYSA-N
rxn:4:181259:223280,FS(F)(F)(F)(F)c1ccc(-c2cnc(C3CCNC3)nc2)cc1,GBOPTGFCOCCVAG-UHFFFAOYSA-N
rxn:4:181330:223241,CC(F)(F)c1ccc(-c2cncc(C3CCNC3)c2)c(Cl)c1,BWWTZOLYSOPELM-UHFFFAOYSA-N
rxn:4:185749:226442,Cc1nc(-c2ccco2)ccc1-c1cc(OC(C(F)(F)F)C(F)(F)F)ccn1,VUIDPZZFPIKHRR-UHFFFAOYSA-N
rxn:4:185753:225837,FC(F)(F)C(Oc1ccncc1-c1cnc(-c2ccc(Cl)cc2)nc1)C(F)(F)F,NJATZCBGEPNIRH-UHFFFAOYSA-N
rxn:4:187092:223200,FC1(F)CCN(Cc2ccc(OC(F)(F)F)c(-c3ccc(C4CCNC4)cc3)c2)CC1,OWFRMJYJBXUOBI-UHFFFAOYSA-N
rxn:4:188153:223200,FC(F)(F)Oc1ccc(-c2ccc(C3CCNC3)cc2)c(N=C=S)c1,SMIBFFKSIKHVKB-UHFFFAOYSA-N
rxn:4:189911:224013,Fc1cc(CCN2CCOCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,XLHPLXTWKXPHEJ-UHFFFAOYSA-N
rxn:4:192843:225456,CN1CCC(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4F)nc3)cc2)CC1,DCUSBNQSOBMQBO-UHFFFAOYSA-N
rxn:4:193287:224331,O=C(c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1F)N1CCOCC1,PMWOGBYHVPTKNE-UHFFFAOYSA-N
rxn:4:194871:223004,Fc1cc(-c2cnc(C(F)F)s2)ccc1C1CCNCC1,WAHAGALDVFJJML-UHFFFAOYSA-N
rxn:4:195086:222925,O=[N+]([O-])c1cccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c1F,HIGAVDNVCIEBEB-UHFFFAOYSA-N
rxn:4:195124:222925,Fc1nc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)ccc1C(F)F,LJXMDWGTRCQYIK-UHFFFAOYSA-N
rxn:4:195140:223000,Fc1cc(-c2ccc(C(F)(F)F)nc2)ccc1C1CCCNC1,AFMSJMMIAXLSEJ-UHFFFAOYSA-N
rxn:4:195159:227419,O=[N+]([O-])c1cc(-c2ccc(C3CCC3)nc2F)c(Cl)cc1F,LDNACXXPVKDPMK-UHFFFAOYSA-N
rxn:4:195443:226432,CC(=O)c1cc(-c2ccc(C3CCCC3)nc2F)cc(F)n1,UAGMLOTUVLEKSO-UHFFFAOYSA-N
rxn:4:195643:225677,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCCC3)nc2F)c1F,SUSKFMDSKQCQPU-UHFFFAOYSA-N
rxn:4:196856:227682,N#Cc1cc(-c2ccc(C3CCCCO3)nc2)cc([N+](=O)[O-])c1,BYZXBZZHKWCFEU-UHFFFAOYSA-N
rxn:4:196883:224013,O=C1CC(=O)CC(c2cncc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)c2)C1,LLFRHVHCMWCVPW-UHFFFAOYSA-N
rxn:4:198187:223005,Fc1ncc(-c2ccc(C3CCNCC3)c(Cl)c2)c(Cl)c1F,DEEKIPNMQKVUQY-UHFFFAOYSA-N
rxn:4:202951:227227,COc1cc([N+](=O)[O-])cc(-c2ccc(OCC3CC3)nc2)c1C#N,RUTONIGWTXNELH-UHFFFAOYSA-N
rxn:4:202969:224390,NOCc1ccc([N+](=O)[O-])cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,PGXSGLNAALHEBZ-UHFFFAOYSA-N
rxn:4:203154:228112,COc1ccc(C#N)cc1-c1cnc(OCC2CCC2)nc1,SFZNQNUDXLHPAJ-UHFFFAOYSA-N
rxn:4:205045:228203,CC(C)c1ccc(-c2cc([N+](=O)[O-])cc(C#N)c2F)c(Cl)n1,VRSLAANQDQSXSX-UHFFFAOYSA-N
rxn:4:205064:223002,N#Cc1nc(C(F)(F)F)ccc1-c1ccc(C2CCNCC2)cc1F,WESQYRWHPGJQII-UHFFFAOYSA-N
rxn:4:205264:225811,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3(C(F)(F)F)CC3)cc2)c1C#N,FNXHRXKUOFMXJN-UHFFFAOYSA-N
rxn:4:205979:223002,Fc1cc(C2CCNCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)cn1,GJFFBYXLLBPBHJ-UHFFFAOYSA-N
rxn:4:208261:225283,C#Cc1ncc(-c2cnc(C(F)(F)F)c(C(C)CC)c2)c(C)n1,GPABGDAEFZETLQ-UHFFFAOYSA-N
rxn:4:208261:225723,C#Cc1ncc(-c2ccc(OCCN(C)C)c(Cl)c2)c(C)n1,WKWHPBGVLBMGNO-UHFFFAOYSA-N
rxn:4:208298:225191,CC#Cc1ncc(-c2cnc(OC3CCCCC3)cc2F)cn1,XYIOWHXCONQNOU-UHFFFAOYSA-N
rxn:4:210106:225881,N#Cc1cnc2c(F)cc(-c3ccc(C4CCOCC4)nc3F)cc2c1Cl,GMCPNEPSVUYUAA-UHFFFAOYSA-N
rxn:4:217340:225868,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)c(F)c2)c2[nH]cnc2c1,QIYWBZVAPKWPQV-UHFFFAOYSA-N
rxn:4:217340:225878,O=[N+]([O-])c1cc(-c2cc(Cl)cc(N3CCOCC3)c2)c2[nH]cnc2c1,DHZULAMRZYQFER-UHFFFAOYSA-N
rxn:4:217545:225055,Cc1c([N+](=O)[O-])cc(-c2ccc(N3CCCC(C)C3)cc2Cl)c2[nH]ncc12,GWEWRORBAUYOHS-UHFFFAOYSA-N
rxn:4:178064:222405,CCOc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)c(F)c1F,WESIVMYVJRDAMA-UHFFFAOYSA-N
rxn:4:178623:223000,Fc1cc(-c2ccc(OC(F)F)cc2)ccc1C1CCCNC1,SYTHYHRJRGUITE-UHFFFAOYSA-N
rxn:4:178641:223200,Fc1cc(-c2ccc(C3CCNC3)cc2)ccc1OC(F)F,DUGVLNXOZKJLPH-UHFFFAOYSA-N
rxn:4:179064:226572,CCOc1c(F)cc(-c2cnc(OC3CCCC3)nc2)cc1F,PKZWJJLNFYNFPR-UHFFFAOYSA-N
rxn:4:180994:223000,Fc1cc(-c2ccc(C(F)F)c(Cl)c2F)ccc1C1CCCNC1,YTRDLZPWEMWOHY-UHFFFAOYSA-N
rxn:4:181259:223312,FS(F)(F)(F)(F)c1ccc(-c2ccc(C3CNC3)cc2)cc1,DVKQUCARUAFXRL-UHFFFAOYSA-N
rxn:4:191341:222925,N#CCc1cccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c1Cl,NATSFYXOKHLXDG-UHFFFAOYSA-N
rxn:4:191376:226382,C#Cc1cc(-c2cnc(C3CCCCC3)nc2)cc([N+](=O)[O-])c1,OHSNZMNCRDNGMA-UHFFFAOYSA-N
rxn:4:192817:222984,OC1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,HOXNXRBKIGUGMV-UHFFFAOYSA-N
rxn:4:193120:225315,Cc1ccc(C(=O)N2CC(F)(F)C2)cc1-c1cnc(-c2ccccc2F)nc1Cl,OUMBRQXJBUGBLI-UHFFFAOYSA-N
rxn:4:193241:224331,O=C(c1ccc(F)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N1CCOCC1,WTNNWNQNGVSCPH-UHFFFAOYSA-N
rxn:4:195066:223109,CC(NC1CC1)c1ccc(-c2ccc(N=C=S)cc2F)cc1,KMFFHLLWVPNDGA-UHFFFAOYSA-N
rxn:4:195123:223002,Fc1cc(C2CCNCC2)ccc1-c1nccc(C(F)F)c1F,WYZRCHQXGXXSFV-UHFFFAOYSA-N
rxn:4:195140:223004,Fc1cc(-c2ccc(C(F)(F)F)nc2)ccc1C1CCNCC1,GXOFRQKJCPSLPR-UHFFFAOYSA-N
rxn:4:195152:225683,Cc1nc(C2CCCOC2)ccc1-c1cc(F)c(N=C=S)cc1F,DJKMCPFDRGSGEU-UHFFFAOYSA-N
rxn:4:195152:225684,Cc1nc(C2CCOCC2)ccc1-c1cc(F)c(N=C=S)cc1F,LFVSLTKTHUEDSC-UHFFFAOYSA-N
rxn:4:195152:225923,Fc1cc(-c2cnc(OC3CCCC3)nc2Cl)c(F)cc1N=C=S,FVYNIBHPLAVLGT-UHFFFAOYSA-N
rxn:4:195223:222925,Fc1nc(C(F)(F)F)ccc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,LXPJGWIWTAWLNR-UHFFFAOYSA-N
rxn:4:195604:226446,Cc1nc(C2CCOC2)ccc1-c1ccc(N=C=S)c(C)c1F,GNMOKJBWSAKBLQ-UHFFFAOYSA-N
rxn:4:195612:226432,Cc1cc(-c2ccc(C3CCCC3)nc2F)cc([N+](=O)[O-])c1Cl,OBLFLHIEPMUSSU-UHFFFAOYSA-N
rxn:4:196868:225946,CC(=O)c1cc(-c2ccc(C3CCCCO3)nc2F)cc(C(F)(F)F)c1,QQZGSDPEPXAUJZ-UHFFFAOYSA-N
rxn:4:196868:227092,Cc1nc(C2CCC2)ccc1-c1ccc(C2CCCCO2)nc1F,FVZMGNBYHJKXPC-UHFFFAOYSA-N
rxn:4:198142:222699,Fc1nc(Cl)ccc1-c1ccc(C2CCCNC2)c(C(F)(F)F)c1,IGXMXKSFJKOCAK-UHFFFAOYSA-N
rxn:4:198254:222925,Cc1nc(F)ccc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,ZMWGPMRYOFDXLH-UHFFFAOYSA-N
rxn:4:198281:222803,Cc1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cc1Cl,NWWXLLBLIWNXCO-UHFFFAOYSA-N
rxn:4:203190:223268,CNC(=O)c1cc(Cl)cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,SOLIDMFMDBBGCU-UHFFFAOYSA-N
rxn:4:203190:227107,Cc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(F)c(C2CC2)c1,SNPLFCDLIABLBL-UHFFFAOYSA-N
rxn:4:203190:227957,Cc1nc(C(C)C)ccc1-c1cnc(OCC2CC(F)(F)C2)nc1,ZQNZLVMZBIAWTF-UHFFFAOYSA-N
rxn:4:205036:227381,N#Cc1cc(F)c([N+](=O)[O-])cc1-c1cnc(C2CCCC2)nc1,VPGSIGGXCPFUGH-UHFFFAOYSA-N
rxn:4:205116:222803,COc1nc(C#N)ccc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,YKJRCMKWHJIHSH-UHFFFAOYSA-N
rxn:4:205264:224610,CCCCc1nc(-c2ccc(-c3cc([N+](=O)[O-])cc(C)c3C#N)cc2)no1,QOAPECCKJUSGEZ-UHFFFAOYSA-N
rxn:4:205264:226277,Cc1cc([N+](=O)[O-])cc(-c2ccc(OCC(C)(C)C)nc2)c1C#N,PINMERUWXYZOBU-UHFFFAOYSA-N
rxn:4:205264:228201,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCC3)nc2)c1C#N,IBODCLJEKZPHFM-UHFFFAOYSA-N
rxn:4:206436:225314,O=C(c1cnc(Cl)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCOCC1,XEGPDDCWNXSTRR-UHFFFAOYSA-N
rxn:4:211333:222803,FC(F)(F)c1cc(-c2ccc3nc(Cl)sc3n2)ccc1C1CCNC1,BZBZJOJCFZTSRD-UHFFFAOYSA-N
rxn:4:179581:223240,Fc1ccc(CC2CC2)cc1-c1ccc(C2CCNC2)nc1,DOJGUQBKMSZAGO-UHFFFAOYSA-N
rxn:4:181020:223241,Fc1cc(C(F)(F)F)c(Cl)cc1-c1cncc(C2CCNC2)c1,XVFVJTCYSAMSJP-UHFFFAOYSA-N
rxn:4:181266:223240,Fc1cc(-c2ccc(C3CCNC3)nc2)cc(S(F)(F)(F)(F)F)c1,DIUVFJRFDQZMCT-UHFFFAOYSA-N
rxn:4:186807:225316,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3cccc(F)c3)nc2Cl)c1)N1CCOCC1,IWJVFTPRGQPTJL-UHFFFAOYSA-N
rxn:4:191281:223200,FC(F)Oc1ccnc(-c2ccc(C3CCNC3)cc2)c1Cl,CGFFKCLFJBXUEH-UHFFFAOYSA-N
rxn:4:191287:222925,FC(F)(F)Sc1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)nc1,AMPIDGIJKROPRN-UHFFFAOYSA-N
rxn:4:191300:223200,Fc1c(OC(F)F)ccnc1-c1ccc(C2CCNC2)cc1,PFUMGUVRJRQIPN-UHFFFAOYSA-N
rxn:4:191306:222803,Fc1nc(OC(F)F)ccc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,PTXIKKNFZPRYCK-UHFFFAOYSA-N
rxn:4:191306:223059,Fc1nc(OC(F)F)ccc1-c1ccc(N2CCNCC2)cc1Cl,MUKSHVWJLCTZEZ-UHFFFAOYSA-N
rxn:4:191387:223200,N#Cc1cc(C(F)F)ccc1-c1ccc(C2CCNC2)cc1,PHTFPMWBIWJGJF-UHFFFAOYSA-N
rxn:4:191400:223200,N#Cc1cc(C(F)(F)F)ccc1-c1ccc(C2CCNC2)cc1,JBCJQNYGQSESGD-UHFFFAOYSA-N
rxn:4:192843:223137,Fc1cc(C(F)(F)F)ccc1-c1ccc(-c2cncc(C3CCCNC3)c2)cn1,FNVDAFSHFARVKN-UHFFFAOYSA-N
rxn:4:195075:222925,O=[N+]([O-])c1cc(Cl)ccc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,NCEXYSTWDVKZOL-UHFFFAOYSA-N
rxn:4:195152:222925,Fc1cc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c(F)cc1N=C=S,JLJIFKNNXVFWKR-UHFFFAOYSA-N
rxn:4:195153:227419,O=[N+]([O-])c1cc(-c2ccc(C3CCC3)nc2F)c(F)cc1Cl,AKGUZODNUIZFKL-UHFFFAOYSA-N
rxn:4:195161:225828,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cnc(N3CCCCCC3)nc2)c1,WVBHTBQDMQLVHE-UHFFFAOYSA-N
rxn:4:195190:223200,O=[N+]([O-])c1c(F)ccc(-c2ccc(C3CCNC3)cc2)c1F,NPUUXAFZGWMOPU-UHFFFAOYSA-N
rxn:4:195197:223200,FC(F)(F)c1cnc(-c2ccc(C3CCNC3)cc2)c(Cl)c1,PMARWCGKURFDIF-UHFFFAOYSA-N
rxn:4:195601:225300,Cc1cc(-c2ccc(OC3CCOCC3)nc2F)c(F)cc1N=C=S,BELYOMVQPYVXRQ-UHFFFAOYSA-N
rxn:4:195780:225677,COc1cncc(-c2ccc(C3CCCCC3)nc2F)c1C,IDKISZVZYJUHGI-UHFFFAOYSA-N
rxn:4:198187:222699,Fc1ncc(-c2ccc(C3CCCNC3)c(C(F)(F)F)c2)c(Cl)c1F,SRFXBMMLYYMRMX-UHFFFAOYSA-N
rxn:4:198289:223005,Cc1c(Cl)ncc(-c2ccc(C3CCNCC3)c(Cl)c2)c1F,WKUDCQWSEGZJGW-UHFFFAOYSA-N
rxn:4:203006:227591,COc1cc(C(F)F)ccc1-c1cnc(OCC2CC2)cn1,LLFCWAXFDAGKRS-UHFFFAOYSA-N
rxn:4:203190:225704,CCn1c(C)nc2cc(-c3cnc(OCC4CC(F)(F)C4)nc3)c(F)cc21,BWTWYBPDUFDCNB-UHFFFAOYSA-N
rxn:4:205045:226438,N#Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCC3)cc2F)c1F,BAYWQIFXFOACMY-UHFFFAOYSA-N
rxn:4:205344:227296,COc1nc(C)c(-c2ccc(OC3CCC3)nc2)cc1C#N,GAOIGIJWECLYFT-UHFFFAOYSA-N
rxn:4:208339:223004,Fc1cc(-c2cnc(S(F)(F)(F)(F)F)nc2)ccc1C1CCNCC1,VZHKOCFVBJRDKL-UHFFFAOYSA-N
rxn:4:208339:223200,FS(F)(F)(F)(F)c1ncc(-c2ccc(C3CCNC3)cc2)cn1,SIOVKMRDCQBPFN-UHFFFAOYSA-N
rxn:4:209631:226155,CC(=O)c1cc(-c2cnc(C3CCCCO3)nc2)cc(C2CC2)c1,DJVWFQCWKVDKMN-UHFFFAOYSA-N
rxn:4:211328:222803,FC(F)(F)c1cc(-c2cnc3sc(Cl)nc3c2)ccc1C1CCNC1,UMXRZSJYONYHLU-UHFFFAOYSA-N
rxn:4:215330:222803,CSc1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(C#N)n1,OHTNBZFONIXLAN-UHFFFAOYSA-N
rxn:4:217643:225677,CC(C)c1cnn2cc(-c3ccc(C4CCCCC4)nc3F)cnc12,ZYDGVXNMROMLCA-UHFFFAOYSA-N
rxn:4:179669:223241,c1cc(-c2cncc(C3CCNC3)c2)ccc1OC1CCC1,OGUWQTLFSZFRTG-UHFFFAOYSA-N
rxn:4:180052:222846,N#Cc1ccc(C2CCCNC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cc1,ARKDZLKOLPQGGF-UHFFFAOYSA-N
rxn:4:181008:223200,Fc1c(-c2ccc(C3CCNC3)cc2)ccc(C(F)F)c1F,JIETVEYWHLWQSS-UHFFFAOYSA-N
rxn:4:183207:223312,c1cc(C2CNC2)ccc1-c1ccc2c(c1)CCC21OCCO1,POGQITYYNOCZJO-UHFFFAOYSA-N
rxn:4:185754:225835,Fc1ccc(-c2ncc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)cn2)cc1,RHADFLHLNABAAK-UHFFFAOYSA-N
rxn:4:185754:225971,Cc1ccn(-c2cc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)cnc2Cl)n1,CHMRFDAOXXSMNC-UHFFFAOYSA-N
rxn:4:188097:223200,N#Cc1cc(OC(F)(F)F)ccc1-c1ccc(C2CCNC2)cc1,VOQSAQOTNBJJNS-UHFFFAOYSA-N
rxn:4:188821:226336,CCOC(=O)c1ccc(-c2cc(C#N)c(C3CC3)cc2Cl)nc1C,KBLSVNQCSKAVQR-UHFFFAOYSA-N
rxn:4:192817:222857,COc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C2CCNCC2)c1,NXVJREOQTDQQDT-UHFFFAOYSA-N
rxn:4:193878:225314,O=C(c1cc(F)cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCC2(CC1)CC2,NSOLJSPOTYLGNF-UHFFFAOYSA-N
rxn:4:194935:222998,C#Cc1cc(Cl)c(-c2cc(F)cc(C3CCCNC3)c2)cn1,ZZWOHSWMUGHZTL-UHFFFAOYSA-N
rxn:4:195151:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(N=C=S)c(F)c1F,CRTRWDHSFAQPEY-UHFFFAOYSA-N
rxn:4:195600:226444,Cc1cc(N=C=S)c(F)cc1-c1ccc(C2CCCO2)nc1C,JNYZPZPTWWZOBL-UHFFFAOYSA-N
rxn:4:195607:227628,Cc1cc(Cl)c([N+](=O)[O-])cc1-c1cnc(C2CCC2)nc1Cl,XNMRCBOCLYCXJN-UHFFFAOYSA-N
rxn:4:195612:225677,Cc1cc(-c2ccc(C3CCCCC3)nc2F)cc([N+](=O)[O-])c1Cl,NKTKAZNSCATDIB-UHFFFAOYSA-N
rxn:4:195632:227628,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCC3)nc2Cl)c1Cl,XHCSHIQPYOPXCG-UHFFFAOYSA-N
rxn:4:195643:227626,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCOC3)nc2)c1F,JBPGZSICIFRSCH-UHFFFAOYSA-N
rxn:4:197043:224390,CN1CCC(c2cccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c2)CC1,VKTFRDYYEXCBRI-UHFFFAOYSA-N
rxn:4:198178:222803,Fc1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(F)n1,NSNSHIBUTZRUQR-UHFFFAOYSA-N
rxn:4:201294:226326,N#Cc1cc(-c2cccc(C3(C#N)CC3)c2F)cnc1OCC1CC1,URIIBHZTCWQCPZ-UHFFFAOYSA-N
rxn:4:203190:227432,Cc1nc(C2COC2)ccc1-c1cnc(OCC2CC(F)(F)C2)nc1,MMXOWAIIJAOHNM-UHFFFAOYSA-N
rxn:4:203242:222991,OC1CCCN(c2ccc(-c3cnc(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)C1,RBKYCJWVCVDFLP-UHFFFAOYSA-N
rxn:4:204977:223004,Fc1cc(-c2ncc(OC(F)F)cn2)ccc1C1CCNCC1,QGFCGHHZEGRCKI-UHFFFAOYSA-N
rxn:4:205264:225223,Cc1cc([N+](=O)[O-])cc(-c2cnc(N3CCC(C)CC3)cc2F)c1C#N,HCLSGYKXBDUOTP-UHFFFAOYSA-N
rxn:4:205264:228115,Cc1cc([N+](=O)[O-])cc(-c2ccc(OC(C)C)nc2)c1C#N,BRPXZVGWYLDWEC-UHFFFAOYSA-N
rxn:4:208339:223312,FS(F)(F)(F)(F)c1ncc(-c2ccc(C3CNC3)cc2)cn1,RKQUFJYYIJPHFB-UHFFFAOYSA-N
rxn:4:209760:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cnc(C3CCCCC3)nc2Cl)c1,IJVPTOSWNRGPOI-UHFFFAOYSA-N
rxn:4:210200:225197,COc1ncc(-c2cc(F)c(OC3CCCC3)c(Cl)c2)c2[nH]ccc12,NUVGWLCMYNRXLE-UHFFFAOYSA-N
rxn:4:210200:225201,COc1ncc(-c2ccc(OC3CCCC3)c(F)c2F)c2[nH]ccc12,WKLAIGNTFOURPB-UHFFFAOYSA-N
rxn:4:217242:225183,N#Cc1cc(-c2ccc(OC3CCCCC3)nc2F)nc2[nH]ccc12,LWKVNDNRLDKVMH-UHFFFAOYSA-N
rxn:4:217340:225884,O=[N+]([O-])c1cc(-c2ccc(C3COCCO3)c(F)c2)c2[nH]cnc2c1,YNYIRCNNOATXHS-UHFFFAOYSA-N
rxn:4:178748:223312,FC(F)(F)C#Cc1ccc(-c2ccc(C3CNC3)cc2)cc1,IPQRNIQDJCIRCC-UHFFFAOYSA-N
rxn:4:179268:223312,FC1(F)CC1Oc1ccc(-c2ccc(C3CNC3)cc2)cc1,AAYWUWGYQAHMTG-UHFFFAOYSA-N
rxn:4:179630:223240,FC(F)(F)[C@@H]1C[C@H]1c1ccc(-c2ccc(C3CCNC3)nc2)cc1,ONQVMUWKZVTDID-LRUHZDSUSA-N
rxn:4:179630:223312,FC(F)(F)[C@@H]1C[C@H]1c1ccc(-c2ccc(C3CNC3)cc2)cc1,JBUUQQCCKUIPAM-ZWKOTPCHSA-N
rxn:4:181162:223240,CSc1c(F)c(Cl)cc(-c2ccc(C3CCNC3)nc2)c1F,DFQZGJFVFQNSBB-UHFFFAOYSA-N
rxn:4:182765:223312,FC1(F)Oc2cc(-c3ccc(C4CNC4)cc3)ccc2C1(F)F,LNEPHPZCJPFHNT-UHFFFAOYSA-N
rxn:4:186750:227642,O=C(c1cc(OC(F)F)cc(-c2ccc(-c3cncs3)nc2)c1)N1CCC(F)(F)C1,MXRAVJHWWBUAID-UHFFFAOYSA-N
rxn:4:188131:223200,FC(F)(F)COc1ccc(-c2ccc(C3CCNC3)cc2)cn1,SSVOGEYEECHYCA-UHFFFAOYSA-N
rxn:4:191371:226432,N#CCc1ccc(-c2ccc(C3CCCC3)nc2F)c(F)c1F,RWHBRTMPNISTMC-UHFFFAOYSA-N
rxn:4:191496:224013,COC(=O)c1cnc(Cl)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,JRQVDILSLASFHZ-UHFFFAOYSA-N
rxn:4:192510:224013,CC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc(C2CC2)n1,BFTZGSJMJQKPCV-UHFFFAOYSA-N
rxn:4:192847:223199,c1cc(-c2ccc(OC3CCCC3)cn2)cc(C2CCNC2)c1,IMYTVMSJHXJNAM-UHFFFAOYSA-N
rxn:4:195161:225923,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cnc(OC3CCCC3)nc2Cl)c1,FNESHZKQXFYUEQ-UHFFFAOYSA-N
rxn:4:195401:225674,CC(=O)c1nc(-c2cnc(C3CCCCC3)cc2F)sc1C,HUYFQAHQRHAQQL-UHFFFAOYSA-N
rxn:4:195496:223146,FS(F)(F)(F)(F)c1ccc(-c2cccc(C3CNCCO3)c2)cn1,PUBQKSZRHPBBGZ-UHFFFAOYSA-N
rxn:4:195496:223199,FS(F)(F)(F)(F)c1ccc(-c2cccc(C3CCNC3)c2)cn1,NMHNBBMJMNTNKI-UHFFFAOYSA-N
rxn:4:195600:226132,Cc1cc(C2(C#N)CC2)ccc1-c1cc(F)c(N=C=S)cc1C,QITGQKUSRLRDMT-UHFFFAOYSA-N
rxn:4:195643:227312,CCC(C)c1ccc(-c2cc([N+](=O)[O-])cc(C)c2F)c(F)n1,GFZHGNNCHBUOGK-UHFFFAOYSA-N
rxn:4:196954:227793,CN1CCC(c2ccc(-c3cc([N+](=O)[O-])c(Cl)cc3F)cc2)C1,RYWIPGHSORUWPB-UHFFFAOYSA-N
rxn:4:198141:222803,Fc1cncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c1,GCTQYSIITBOZTN-UHFFFAOYSA-N
rxn:4:203190:226327,N#CC1(c2ccc(-c3cnc(OCC4CC(F)(F)C4)nc3)c(Cl)c2)CC1,FQGZIXWXWJONQC-UHFFFAOYSA-N
rxn:4:204973:223002,Fc1cc(C2CCNCC2)ccc1-c1nnc(CC(F)(F)F)s1,HKAFDLKXXNGMBD-UHFFFAOYSA-N
rxn:4:204984:225881,N#Cc1cc(C#N)cc(-c2ccc(C3CCOCC3)nc2F)c1,ZPNZHGQVTFOTIC-UHFFFAOYSA-N
rxn:4:205037:226323,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(OC2CCCC2)nc1,ZPOLDZMKPYCACZ-UHFFFAOYSA-N
rxn:4:205045:225879,N#Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCOCC3)cc2F)c1F,WEWLRCKGXZZFFO-UHFFFAOYSA-N
rxn:4:205181:225881,Cc1cc(C#N)c(C#N)cc1-c1ccc(C2CCOCC2)nc1F,VCVNEVPBMJQDFS-UHFFFAOYSA-N
rxn:4:205264:225509,Cc1cc([N+](=O)[O-])cc(-c2ccc3c(C4CC4)nn(C)c3c2)c1C#N,VFDAOZKDCAIYSZ-UHFFFAOYSA-N
rxn:4:205991:226134,Cc1c(-c2ccc(-c3cccc(C(F)(F)F)c3)nn2)cc(C#N)cc1C1CC1,IKHWAXZCLVZFAK-UHFFFAOYSA-N
rxn:4:206243:225835,O=C(c1cncc(-c2cnc(-c3ccc(F)cc3)nc2)c1)N1CCC(F)(F)C1,SLOUYMARMOYJSU-UHFFFAOYSA-N
rxn:4:208339:223131,FS(F)(F)(F)(F)c1ncc(-c2ccc(N3CCNCC3)cc2)cn1,VSTXUDFJZZOZEN-UHFFFAOYSA-N
rxn:4:209929:225201,N#Cc1cc(-c2ccc(OC3CCCC3)c(F)c2F)cc2[nH]ccc12,IPKCGHLQGZIEQQ-UHFFFAOYSA-N
rxn:4:217142:226155,CC(=O)c1cc(-c2cnc(N3CCC(F)(F)CC3)nc2)cc(C2CC2)c1,PPLFVXPOMDUGSD-UHFFFAOYSA-N
rxn:4:217612:225677,COc1c(C)c(-c2ccc(C3CCCCC3)nc2F)cn2ncnc12,NFKOWJUELGSGCL-UHFFFAOYSA-N
rxn:4:176363:223241,FC(F)COc1ccc(-c2cncc(C3CCNC3)c2)cc1,VIOUQHVVILIEQO-UHFFFAOYSA-N
rxn:4:177680:222404,O=C1NC(=O)C(c2ccc(-c3ccc(-c4cccc(OC(F)(F)F)c4)c(F)c3)cc2)N1,HUCATMSDNRHYLW-UHFFFAOYSA-N
rxn:4:178748:223141,FC(F)(F)C#Cc1ccc(-c2cncc(C3CCNCC3)c2)cc1,YABCJMWOTBLXMM-UHFFFAOYSA-N
rxn:4:178748:223240,FC(F)(F)C#Cc1ccc(-c2ccc(C3CCNC3)nc2)cc1,BRMSYXDUJXKRHL-UHFFFAOYSA-N
rxn:4:178748:223360,CNCc1cccc(-c2ccc(C#CC(F)(F)F)cc2)c1F,KFJVTGUIPPMUCD-UHFFFAOYSA-N
rxn:4:179268:223239,FC1(F)CC1Oc1ccc(-c2cncc(C3CCCN3)c2)cc1,CHWAMCOKGHIMLA-UHFFFAOYSA-N
rxn:4:181764:223200,FC1(F)CC(c2cccc(-c3ccc(C4CCNC4)cc3)c2)C1(F)F,BDDWBARGLFHFOT-UHFFFAOYSA-N
rxn:4:184427:225835,CCOC(=O)c1cc(-c2cnc(-c3ccc(F)cc3)nc2)c(C#N)cc1C(F)F,OQXGHEBYWIHAMG-UHFFFAOYSA-N
rxn:4:188177:223200,O=[N+]([O-])c1cc(OC(F)F)c(F)cc1-c1ccc(C2CCNC2)cc1,RFZRCDCGTFAPAR-UHFFFAOYSA-N
rxn:4:189343:228021,CC(=O)c1cc(C)cc(-c2cnc(C(=O)OC(C)(C)C)c(F)c2)c1,IEQLEDJMJNYRNS-UHFFFAOYSA-N
rxn:4:191280:223199,FC(F)Oc1cnc(-c2cccc(C3CCNC3)c2)c(Cl)c1,OWWBKZGARFBFSJ-UHFFFAOYSA-N
rxn:4:191461:226432,COC(=O)c1oc(-c2ccc(C3CCCC3)nc2F)nc1C,SBCJWKYPPJTZMB-UHFFFAOYSA-N
rxn:4:195062:225674,Fc1cc(C2CCCCC2)ncc1-c1ccc(N=C=S)cc1Cl,FXAGTYMBQNELGK-UHFFFAOYSA-N
rxn:4:195110:223000,Fc1cc(-c2nccc(C(F)F)c2Cl)ccc1C1CCCNC1,BLIZONXRMIRZQQ-UHFFFAOYSA-N
rxn:4:195151:225683,Cc1nc(C2CCCOC2)ccc1-c1ccc(N=C=S)c(F)c1F,FVZACYOQDVDTAC-UHFFFAOYSA-N
rxn:4:195161:225941,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cnc(C3CC3)c(C(F)(F)F)c2)c1,YNGNCUDRHGZLEE-UHFFFAOYSA-N
rxn:4:195161:226438,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cnc(C3CCCC3)cc2F)c1,KSLPMIUGROZPPE-UHFFFAOYSA-N
rxn:4:195172:227419,O=[N+]([O-])c1cc(-c2ccc(C3CCC3)nc2F)cc(F)c1Cl,TXCBWNANNXAXIQ-UHFFFAOYSA-N
rxn:4:195496:222803,FC(F)(F)c1cc(-c2ccc(S(F)(F)(F)(F)F)nc2)ccc1C1CCNC1,YHENXQZIFGNKBR-UHFFFAOYSA-N
rxn:4:195533:222925,CCc1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c(F)n1,ZECJLPQDZNABKU-UHFFFAOYSA-N
rxn:4:195547:226438,Cc1cc(-c2cnc(C3CCCC3)cc2F)cc([N+](=O)[O-])c1,QCQJIWXCNXAZSR-UHFFFAOYSA-N
rxn:4:195704:227312,CCC(C)c1ccc(-c2cc([N+](=O)[O-])c(F)c(C)c2F)c(F)n1,UFIALNGBTLFHCD-UHFFFAOYSA-N
rxn:4:195793:226438,COc1c(Cl)ncc(-c2cnc(C3CCCC3)cc2F)c1C,XMDAJWLORZFKAU-UHFFFAOYSA-N
rxn:4:198130:222803,Fc1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)nc1,FZVCOUKZDCHGBG-UHFFFAOYSA-N
rxn:4:198287:222603,COc1cc(-c2cnc(Cl)c(F)c2C)c(Cl)cc1NC(=O)OC(C)(C)C,TYTCGBSEIUOBCI-UHFFFAOYSA-N
rxn:4:201294:228216,N#Cc1cc(-c2cncc(C3CC3)c2Cl)cnc1OCC1CC1,GKWGIZFFGDARQV-UHFFFAOYSA-N
rxn:4:203190:228259,COc1cc(C)cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1F,ZKLKWHZYACCZRS-UHFFFAOYSA-N
rxn:4:205024:225881,N#Cc1ccc([N+](=O)[O-])cc1-c1ccc(C2CCOCC2)nc1F,NTIBGZLJBGCZBP-UHFFFAOYSA-N
rxn:4:205036:227085,N#Cc1cc(F)c([N+](=O)[O-])cc1-c1ccc(C2CCCC2)nc1,BFMZLFDXPJEUOW-UHFFFAOYSA-N
rxn:4:205264:228223,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CC3)nc2F)c1C#N,PXFYELXRBHJQKE-UHFFFAOYSA-N
rxn:4:205484:226134,Cc1c(-c2ccc(OC3CCC3)nn2)cc(C#N)cc1C1CC1,PXTNNGSLNKRDSP-UHFFFAOYSA-N
rxn:4:205521:226134,Cc1c(-c2cnc(OC3CCC3)nc2Cl)cc(C#N)cc1C1CC1,XOYISSMTGGEZSH-UHFFFAOYSA-N
rxn:4:206000:223137,FC(F)(F)c1ccc(-c2ncc(-c3cncc(C4CCCNC4)c3)cn2)cc1,XJGSNSYOZJIFNN-UHFFFAOYSA-N
rxn:4:208514:223000,CSc1nc(C)c(-c2ccc(C3CCCNC3)c(F)c2)c(Cl)n1,AAZAJAATENRWOI-UHFFFAOYSA-N
rxn:4:209760:226320,N#CC1(c2ccc(F)c(-c3cnc(C4CCCCC4)nc3Cl)c2)CC1,AOUXJMCGIPMVTF-UHFFFAOYSA-N
rxn:4:211693:222803,Cc1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cnc2ocnc12,DXMRRKQCCIEYID-UHFFFAOYSA-N
rxn:4:176366:223312,FC(F)(F)CSc1ccc(-c2ccc(C3CNC3)cc2)cc1,WKRFXTCOZASGGI-UHFFFAOYSA-N
rxn:4:176368:223312,FC(F)(F)OCc1ccc(-c2ccc(C3CNC3)cc2)cc1,ZABOZXOVRJJVCQ-UHFFFAOYSA-N
rxn:4:176491:223002,COc1cc(OC(F)(F)F)ccc1-c1ccc(C2CCNCC2)cc1F,VADFRWFVCVFSMH-UHFFFAOYSA-N
rxn:4:178649:223200,Fc1c(OC(F)F)cccc1-c1ccc(C2CCNC2)cc1,HOXHUAHQJVXAIY-UHFFFAOYSA-N
rxn:4:178748:223242,FC(F)(F)C#Cc1ccc(-c2ccnc(C3CCNC3)c2)cc1,GVSNDBNZCNDXNJ-UHFFFAOYSA-N
rxn:4:181259:223064,Fc1nc(C2CCNCC2)ccc1-c1ccc(S(F)(F)(F)(F)F)cc1,AKMLRIWBXDJDQJ-UHFFFAOYSA-N
rxn:4:182681:223200,FC1(F)Oc2ccc(-c3ccc(C4CCNC4)cc3)cc2O1,RVJRFNNOUSRUJQ-UHFFFAOYSA-N
rxn:4:186750:226795,O=C(c1cc(OC(F)F)cc(-c2cnc(-n3cccc3)nc2Cl)c1)N1CCC(F)(F)C1,MQFXNSQCNNPNFT-UHFFFAOYSA-N
rxn:4:186807:226822,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3cccs3)nc2Cl)c1)N1CCOCC1,WJZRDCXOSBNXTN-UHFFFAOYSA-N
rxn:4:188119:223199,FC(F)COc1ccc(-c2cccc(C3CCNC3)c2)cn1,XFMBSSFMEJOZFK-UHFFFAOYSA-N
rxn:4:188129:223200,FC(F)(F)COc1ccc(-c2ccc(C3CCNC3)cc2)nc1,PIXHQTLHWCSVHU-UHFFFAOYSA-N
rxn:4:188709:226327,N#CC1(c2ccc(-c3ccc(OCC4CC4)nc3)c(Cl)c2)CC1,UASUZOJLZCZPES-UHFFFAOYSA-N
rxn:4:188746:226155,CC(=O)c1cc(-c2ccc(OCC3CC3(F)F)cn2)cc(C2CC2)c1,GGRTVXPHPDYFQQ-UHFFFAOYSA-N
rxn:4:191306:223065,Fc1cc(N2CCNCC2)ccc1-c1ccc(OC(F)F)nc1F,GARWWMREFXWVRG-UHFFFAOYSA-N
rxn:4:191879:222925,COc1nc(C2CC2)sc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,JCXAABGTPUYCPF-UHFFFAOYSA-N
rxn:4:193285:225224,Cc1ccc(-c2ncc(-c3cc(C(=O)N4CCOCC4)cc(F)c3F)c(Cl)n2)cc1,HVHSFBMWHMNAOK-UHFFFAOYSA-N
rxn:4:195037:222925,O=[N+]([O-])c1cccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c1,WJYVXXNOKMLMAF-UHFFFAOYSA-N
rxn:4:195146:222925,Fc1c(N=C=S)ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c1Cl,FTYZSISNFVUEOG-UHFFFAOYSA-N
rxn:4:195612:227628,Cc1cc(-c2cnc(C3CCC3)nc2Cl)cc([N+](=O)[O-])c1Cl,MEBASCUCNMNWIL-UHFFFAOYSA-N
rxn:4:195622:225868,Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(N2CCOCC2)c(F)c1,XTPZKSLLJVTHOS-UHFFFAOYSA-N
rxn:4:196115:226432,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCC3)nc2F)c1C,GIYGBSIXYVFIKW-UHFFFAOYSA-N
rxn:4:202851:223200,FC(F)COc1ncc(-c2ccc(C3CCNC3)cc2)cn1,LOPVZMWWLVRAQJ-UHFFFAOYSA-N
rxn:4:203190:223241,FC1(F)CC(COc2ncc(-c3cncc(C4CCNC4)c3)cn2)C1,WFVJRLQUYLGDGU-UHFFFAOYSA-N
rxn:4:203190:223244,COc1cc2[nH]ncc2cc1-c1cnc(OCC2CC(F)(F)C2)nc1,SGYVYVNRCSGBTP-UHFFFAOYSA-N
rxn:4:203190:223311,FC1(F)CC(COc2ncc(-c3cccc(C4CNC4)c3)cn2)C1,PKIORXURWBZEKP-UHFFFAOYSA-N
rxn:4:203190:226219,Cc1ccc2ccc(-c3cnc(OCC4CC(F)(F)C4)nc3)c(F)c2n1,BOHOZQBHNWPYLX-UHFFFAOYSA-N
rxn:4:203190:228019,CC(=O)c1ccc(C)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,TVNZMEKIKZEFPI-UHFFFAOYSA-N
rxn:4:205011:225677,N#CCc1cc(-c2ccc(C3CCCCC3)nc2F)c(F)cn1,UCTKYLADGQFUIL-UHFFFAOYSA-N
rxn:4:205036:225881,N#Cc1cc(F)c([N+](=O)[O-])cc1-c1ccc(C2CCOCC2)nc1F,NEDAGWQVYIZYBC-UHFFFAOYSA-N
rxn:4:205264:228106,CCC(C)c1ncc(-c2cc([N+](=O)[O-])cc(C)c2C#N)cn1,YGWWRNZSNHMLPJ-UHFFFAOYSA-N
rxn:4:208261:222908,C#Cc1ncc(-c2cncc(NC(=O)OC(C)(C)C)c2)c(C)n1,FWMHUNITBVERDB-UHFFFAOYSA-N
rxn:4:208339:223007,Fc1cc(-c2cnc(S(F)(F)(F)(F)F)nc2)cc(C2CCNCC2)c1,VOAKALWHCOZPSU-UHFFFAOYSA-N
rxn:4:211354:222803,FC(F)(F)c1cc(-c2cc3cnc(Cl)nc3s2)ccc1C1CCNC1,KUMAVQNNLFGYDX-UHFFFAOYSA-N
rxn:4:217338:225234,O=[N+]([O-])c1cc(-c2ccc(N3CCCCC3)c(F)c2F)c2cn[nH]c2c1,RHIDEADYGMKCIT-UHFFFAOYSA-N
rxn:4:176376:223312,FC(F)(F)COc1ccc(-c2ccc(C3CNC3)cc2)cc1,HTAKMCHCIXDYNG-UHFFFAOYSA-N
rxn:4:176383:223312,Fc1cc(OCC(F)F)ccc1-c1ccc(C2CNC2)cc1,LJZCKDKUJRSMGT-UHFFFAOYSA-N
rxn:4:178682:223200,Fc1c(OC(F)F)ccc(-c2ccc(C3CCNC3)cc2)c1F,HVJIFPGWCHUDPD-UHFFFAOYSA-N
rxn:4:180052:223001,Fc1ccc(C2CCCNC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cc1,ZUVBZWFDHQIGOK-UHFFFAOYSA-N
rxn:4:185754:225865,FC(F)(F)C(Oc1cncc(-c2cnc(Cl)c(-c3ccccn3)c2)c1)C(F)(F)F,MNIUYAULZPZCIU-UHFFFAOYSA-N
rxn:4:191259:223000,FCOc1ccc(-c2ccc(C3CCCNC3)c(F)c2)nc1,GRKPTBABKABJMJ-UHFFFAOYSA-N
rxn:4:191306:223199,Fc1nc(OC(F)F)ccc1-c1cccc(C2CCNC2)c1,TWXMSSONYXOPJE-UHFFFAOYSA-N
rxn:4:191393:223200,O=C(c1ccc(-c2ccc(C3CCNC3)cc2)nc1)C(F)(F)F,HUVFSDHDPZFEJT-UHFFFAOYSA-N
rxn:4:191478:222925,COc1cc(C#N)ccc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,PLCBEIGJRHRFDU-UHFFFAOYSA-N
rxn:4:191591:226432,COC(=O)c1nc(-c2ccc(C3CCCC3)nc2F)c(F)cc1Cl,KQHOFYWWXIDZGS-UHFFFAOYSA-N
rxn:4:194934:225802,C#Cc1nc(Cl)ccc1-c1ccc(OC2CCCC2)nc1F,SJWYYYPQLAAGPO-UHFFFAOYSA-N
rxn:4:195066:225683,Cc1nc(C2CCCOC2)ccc1-c1ccc(N=C=S)cc1F,SRBIJDTWAQUTPH-UHFFFAOYSA-N
rxn:4:195071:225683,Cc1nc(C2CCCOC2)ccc1-c1cc(F)cc(N=C=S)c1,ZHNGMKLKANHSEL-UHFFFAOYSA-N
rxn:4:195146:225683,Cc1nc(C2CCCOC2)ccc1-c1ccc(N=C=S)c(F)c1Cl,KURMGLHRGXNJPY-UHFFFAOYSA-N
rxn:4:195150:225684,Cc1nc(C2CCOCC2)ccc1-c1c(F)cc(N=C=S)cc1F,HJQSSBVDEQGFKR-UHFFFAOYSA-N
rxn:4:195151:226444,Cc1nc(C2CCCO2)ccc1-c1ccc(N=C=S)c(F)c1F,DHIHLANHJIJUBI-UHFFFAOYSA-N
rxn:4:195161:225684,Cc1nc(C2CCOCC2)ccc1-c1cc([N+](=O)[O-])cc(Cl)c1F,CKJSJMSFXJKGOO-UHFFFAOYSA-N
rxn:4:195223:223004,Fc1cc(-c2ccc(C(F)(F)F)nc2F)ccc1C1CCNCC1,XQEFCDFHLUMCDK-UHFFFAOYSA-N
rxn:4:195496:223279,FS(F)(F)(F)(F)c1ccc(-c2cnc(C3CCCN3)nc2)cn1,LQYDDHCKPTUICU-UHFFFAOYSA-N
rxn:4:195542:222925,Cc1cc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)ccc1N=C=S,CDRFARQAHYRSNH-UHFFFAOYSA-N
rxn:4:202851:223241,FC(F)COc1ncc(-c2cncc(C3CCNC3)c2)cn1,IXPJFEQUNFERKJ-UHFFFAOYSA-N
rxn:4:203154:226134,Cc1c(-c2cnc(OCC3CCC3)nc2)cc(C#N)cc1C1CC1,GKZRQRXKYNSPJX-UHFFFAOYSA-N
rxn:4:203190:223246,COc1ccc(-c2cnc(OCC3CC(F)(F)C3)nc2)c2cn[nH]c12,DYMQHEPKULDFIH-UHFFFAOYSA-N
rxn:4:203190:223343,O=C1Cc2ccc(-c3cnc(OCC4CC(F)(F)C4)nc3)cc2N1,JUMYLMXXUKIZNR-UHFFFAOYSA-N
rxn:4:205037:227314,CC(C)Cc1ccc(-c2cc([N+](=O)[O-])cc(F)c2C#N)c(F)n1,LKRYSJFRYHQMJM-UHFFFAOYSA-N
rxn:4:206027:228440,COc1cc(Cl)c(F)c(-c2cnc(OC3CCCC3)cn2)c1,DYALVWBLTUMMOH-UHFFFAOYSA-N
rxn:4:206243:225315,O=C(c1cncc(-c2cnc(-c3ccccc3F)nc2Cl)c1)N1CCC(F)(F)C1,UDNGPMAQQMZQNS-UHFFFAOYSA-N
rxn:4:208261:225234,C#Cc1ncc(-c2ccc(N3CCCCC3)c(F)c2F)c(C)n1,KKCKCTKSRNAHJK-UHFFFAOYSA-N
rxn:4:209760:228465,COC(=O)c1sc(-c2cnc(C3CCCCC3)nc2Cl)cc1Cl,FUUAUPPRRLYBGT-UHFFFAOYSA-N
rxn:4:209963:225813,Cc1c(-c2cc([N+](=O)[O-])cc3cc[nH]c23)cc(F)c(OC(C)C)c1F,VJWILVHEEWEXOG-UHFFFAOYSA-N
rxn:4:224013:186799,O=C(COc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1F)N1CCOCC1,GTNIFBUUPVHVMF-UHFFFAOYSA-N
rxn:4:178624:223200,FC(F)Oc1ccc(-c2ccc(C3CCNC3)cc2)cc1Cl,XNFXMAFACWIGMU-UHFFFAOYSA-N
rxn:4:178746:223312,FC(F)=C(F)Oc1ccc(-c2ccc(C3CNC3)cc2)cc1,NEQYAHRXECVCPM-UHFFFAOYSA-N
rxn:4:179283:225794,Cc1cc(-c2cnc(OC3CCCCC3)nc2)cc(C(=O)C(F)F)c1F,WEHNSZXIWMHXFN-UHFFFAOYSA-N
rxn:4:179676:223280,COc1ccc(-c2cnc(C3CCNC3)nc2)cc1C1CC1,UALOOHLFXIPEPT-UHFFFAOYSA-N
rxn:4:179733:226612,CC(=O)c1cc(-c2cnc(N3CCCCC3)nc2)cc(C(C)(F)F)c1,JGYPYGJTYHAUOW-UHFFFAOYSA-N
rxn:4:180949:223000,Fc1cc(-c2cccc(C(F)F)c2Cl)ccc1C1CCCNC1,FPNDZIXJPKNXOW-UHFFFAOYSA-N
rxn:4:181147:223062,CSc1ccc(-c2cnc(C3CCNCC3)cc2F)c(Cl)c1F,RDSCYDWYYBRFLZ-UHFFFAOYSA-N
rxn:4:181259:222925,FC(F)(F)c1cc(-c2ccc(S(F)(F)(F)(F)F)cc2)ccc1C1CNC1,BDMCIEGXGPNWRE-UHFFFAOYSA-N
rxn:4:181330:223240,CC(F)(F)c1ccc(-c2ccc(C3CCNC3)nc2)c(Cl)c1,SIIQEYRCDPOLOF-UHFFFAOYSA-N
rxn:4:188744:228493,COc1cc(-c2cc(F)c(F)c(F)c2F)ccc1C=C[N+](=O)[O-],SYBKBMMOKXLWJK-UHFFFAOYSA-N
rxn:4:188744:228940,COc1cc(-c2ccc(F)c(F)c2F)ccc1C=C[N+](=O)[O-],SHUOBMLNYQIYKN-UHFFFAOYSA-N
rxn:4:189246:227720,CN(C)CCc1ccc(-c2ccc(OC(F)F)cc2Cl)c(F)c1,UTAWOUYMNLNPCA-UHFFFAOYSA-N
rxn:4:192812:222846,N#Cc1ccc(C2CCCNC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cn1,SRCLZZGHAXYYBR-UHFFFAOYSA-N
rxn:4:192843:222999,Fc1cc(C(F)(F)F)ccc1-c1ccc(-c2cc(Cl)cc(C3CCCNC3)c2)cn1,HPQMUNBHMBSEBI-UHFFFAOYSA-N
rxn:4:193241:226822,O=C(c1ccc(F)c(-c2cnc(-c3cccs3)nc2Cl)c1)N1CCOCC1,SZUDVYFZYXUZCV-UHFFFAOYSA-N
rxn:4:195146:226466,CN1C(=O)COc2cc(-c3ccc(N=C=S)c(F)c3Cl)ccc21,OCXXMYMOHBJHRQ-UHFFFAOYSA-N
rxn:4:195151:222803,Fc1c(N=C=S)ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c1F,AZKRUZYNUPLFCR-UHFFFAOYSA-N
rxn:4:195151:227023,CC(c1ccc(-c2ccc(N=C=S)c(F)c2F)cc1)N(C)C,LKVKNPQDKGCIOF-UHFFFAOYSA-N
rxn:4:195249:223004,O=[N+]([O-])c1cc(F)c(F)c(-c2ccc(C3CCNCC3)c(F)c2)c1F,KFEDCNYKVHFBJM-UHFFFAOYSA-N
rxn:4:196510:227793,Cc1nc(C2COC2)ccc1-c1cc([N+](=O)[O-])c(Cl)cc1F,XPPYCFDIVLHQIC-UHFFFAOYSA-N
rxn:4:196526:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(C3CCOC3)nc2F)c1,OSGBRSLMWOODOP-UHFFFAOYSA-N
rxn:4:198602:222803,FC(F)(F)c1cc(-c2cnc3c(c2)OCCO3)ccc1C1CCNC1,GKAIWNWQDAUNKY-UHFFFAOYSA-N
rxn:4:201294:228377,Cc1cc(-c2cnc(OCC3CC3)c(C#N)c2)cc([N+](=O)[O-])c1,JFDLDSPNMLXCNI-UHFFFAOYSA-N
rxn:4:205350:226572,N#Cc1c(-c2cnc(OC3CCCC3)nc2)cncc1C1CC1,UNDQFVMLTCGYTJ-UHFFFAOYSA-N
rxn:4:206000:225456,CN1CCC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,KBXDBXBVVJGIAK-UHFFFAOYSA-N
rxn:4:216401:222803,Cn1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c1C#N,DRUGZHPXYOGRSZ-UHFFFAOYSA-N
rxn:4:217545:225333,Cc1c([N+](=O)[O-])cc(-c2ccc(COCC(F)(F)F)c(F)c2)c2[nH]ncc12,PYIFYEJCOMEFLH-UHFFFAOYSA-N
rxn:4:217565:225674,Cn1cc2cc([N+](=O)[O-])cc(-c3cnc(C4CCCCC4)cc3F)c2n1,QHRVGMZZRHACPF-UHFFFAOYSA-N
rxn:4:179348:223280,CC(c1cccc(-c2cnc(C3CCNC3)nc2)c1)C(F)F,MYSQECIQVUHVNA-UHFFFAOYSA-N
rxn:4:186425:222405,N#Cc1cc(-c2cccc(C3NC(=O)NC3=O)c2)ccc1-c1ccc(OC(F)(F)F)cc1,GTHGLSYLTRVNFR-UHFFFAOYSA-N
rxn:4:188709:226155,CC(=O)c1cc(-c2ccc(OCC3CC3)nc2)cc(C2CC2)c1,QMPKGRHKIOBZLX-UHFFFAOYSA-N
rxn:4:191603:223200,FC(F)(F)c1cc(N=C=S)ccc1-c1ccc(C2CCNC2)cc1,WYBQKDSELRAKIB-UHFFFAOYSA-N
rxn:4:191730:222925,Cc1nc(OC(F)F)ccc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,DAYQIGFVPZMAJU-UHFFFAOYSA-N
rxn:4:195042:223002,Fc1cc(C2CCNCC2)ccc1-c1cccc(C(F)F)n1,ZLNUWHHDVVMDJC-UHFFFAOYSA-N
rxn:4:195066:225684,Cc1nc(C2CCOCC2)ccc1-c1ccc(N=C=S)cc1F,WQLJFYGYZVOKAQ-UHFFFAOYSA-N
rxn:4:195151:225684,Cc1nc(C2CCOCC2)ccc1-c1ccc(N=C=S)c(F)c1F,JDETYCQRHSRGML-UHFFFAOYSA-N
rxn:4:195151:226446,Cc1nc(C2CCOC2)ccc1-c1ccc(N=C=S)c(F)c1F,VRJXXFDYDWHHCN-UHFFFAOYSA-N
rxn:4:195299:222803,COc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cnc1Cl,KCYNGXGWQAAIRX-UHFFFAOYSA-N
rxn:4:195643:225852,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCCC3)nc2Cl)c1F,HVVJQWYVVMZRJE-UHFFFAOYSA-N
rxn:4:195643:226509,Cc1cc([N+](=O)[O-])cc(-c2ccc(OCC(C)C)nc2F)c1F,IZPNTSYABKMIRZ-UHFFFAOYSA-N
rxn:4:195643:226572,Cc1cc([N+](=O)[O-])cc(-c2cnc(OC3CCCC3)nc2)c1F,ARJDRRKIPYSRLO-UHFFFAOYSA-N
rxn:4:196868:228584,Fc1nc(C2CCCCO2)ccc1-c1ccnc(C2CC2)c1,GSENFJXUQSOLCA-UHFFFAOYSA-N
rxn:4:198147:222699,Fc1cc(-c2ccc(C3CCCNC3)c(C(F)(F)F)c2)cnc1Cl,FCKPCCIQRYTERX-UHFFFAOYSA-N
rxn:4:198244:222803,Cc1cncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c1Cl,SMVXTCBZWPLCFX-UHFFFAOYSA-N
rxn:4:202951:225945,COc1cc([N+](=O)[O-])cc(-c2ccc(C#CC(F)(F)F)c(F)c2)c1C#N,VTJFTQPHUQUJNR-UHFFFAOYSA-N
rxn:4:203241:223000,Fc1cc(-c2cnc(-c3cccc(OC(F)(F)F)c3)cn2)ccc1C1CCCNC1,MRHYLHFBIWYVQH-UHFFFAOYSA-N
rxn:4:205036:226572,N#Cc1cc(F)c([N+](=O)[O-])cc1-c1cnc(OC2CCCC2)nc1,DGYFOOHECYHKLX-UHFFFAOYSA-N
rxn:4:205045:225305,N#Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCC3)c(C(F)(F)F)c2)c1F,XBXVMZSLYBYGMQ-UHFFFAOYSA-N
rxn:4:205242:226340,N#Cc1cc(-c2cnc(OC3CC3)nc2)c(Cl)c(C2CC2)c1,GAIYGOJYTVCXTH-UHFFFAOYSA-N
rxn:4:205988:223000,Fc1cc(-c2ncc(-c3cccc(C(F)(F)F)c3)cn2)ccc1C1CCCNC1,AAWPFNZFOHJWQL-UHFFFAOYSA-N
rxn:4:206027:228226,Cc1c(Cl)cc(C#N)cc1-c1cnc(OC2CCCC2)cn1,ZTJDFFDPMUENOA-UHFFFAOYSA-N
rxn:4:208142:225684,Cc1nc(C2CCOCC2)ccc1-c1cc([N+](=O)[O-])cnc1Cl,UFJUPBAYXZYNRV-UHFFFAOYSA-N
rxn:4:208261:224780,C#Cc1ncc(-c2ccc(C3CCOC3)c(C(F)(F)F)c2)c(C)n1,AVASFYQLBVHIES-UHFFFAOYSA-N
rxn:4:208261:225320,C#Cc1ncc(-c2ccc(N3CCOCC3)c(F)c2F)c(C)n1,LALLKSWXBNJVPL-UHFFFAOYSA-N
rxn:4:215330:225201,CSc1ncc(-c2ccc(OC3CCCC3)c(F)c2F)c(C#N)n1,DNSRBXZHUUKJHJ-UHFFFAOYSA-N
rxn:4:216407:225201,Cn1cc(-c2ccc(OC3CCCC3)c(F)c2F)nc1C#N,PROKSXFRPBOJBH-UHFFFAOYSA-N
rxn:4:217340:225767,CC(C)COc1c(F)cc(-c2cc([N+](=O)[O-])cc3nc[nH]c23)cc1F,BNVBGIQXLMOXPE-UHFFFAOYSA-N
rxn:4:227023:192843,CC(c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1)N(C)C,WVFHAWVLDAPRLV-UHFFFAOYSA-N
rxn:4:175932:222405,CCCCc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)cc1,NKQMXWMEAHYHGO-UHFFFAOYSA-N
rxn:4:176376:223241,FC(F)(F)COc1ccc(-c2cncc(C3CCNC3)c2)cc1,RGABXFPNTCYLRS-UHFFFAOYSA-N
rxn:4:179347:223280,CC(c1ccc(-c2cnc(C3CCNC3)nc2)cc1)C(F)F,CAMKGEFCKQXAHW-UHFFFAOYSA-N
rxn:4:179466:226382,COc1cc(-c2cnc(C3CCCCC3)nc2)cc(C(C)=O)c1F,QMHMUWWBLKOGQL-UHFFFAOYSA-N
rxn:4:180525:222405,CC1(c2ccc(-c3ccc(-c4cccc(C5NC(=O)NC5=O)c4)cc3)cc2)OCCO1,NHJSLKYYLWHLGX-UHFFFAOYSA-N
rxn:4:181259:223137,FS(F)(F)(F)(F)c1ccc(-c2cncc(C3CCCNC3)c2)cc1,QKTWBCFMEGPXBN-UHFFFAOYSA-N
rxn:4:181334:223200,Cc1cc(C(F)(F)F)ccc1-c1ccc(C2CCNC2)cc1,GDGGXOIBNCLKCO-UHFFFAOYSA-N
rxn:4:186720:225314,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCCC1,VIOGGYBGCYRJMU-UHFFFAOYSA-N
rxn:4:188197:225971,Cc1ccn(-c2cc(-c3cncc(OC(F)(F)C(F)(F)F)c3)cnc2Cl)n1,PTKBXGOWQGLFMR-UHFFFAOYSA-N
rxn:4:189246:224390,CN(C)CCc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1,BMLBATSHUBHMBK-UHFFFAOYSA-N
rxn:4:191305:226432,Fc1ncc(OC(F)F)cc1-c1ccc(C2CCCC2)nc1F,YZVPORKUYMDQTH-UHFFFAOYSA-N
rxn:4:191371:223200,N#CCc1ccc(-c2ccc(C3CCNC3)cc2)c(F)c1F,DUKAKGHPQCOULJ-UHFFFAOYSA-N
rxn:4:192841:222846,N#Cc1ccc(C2CCCNC2)cc1-c1cc(Cl)c(-c2ccc(C(F)(F)F)cc2)cn1,UIUVIJZXWXUYFW-UHFFFAOYSA-N
rxn:4:193070:225316,Cc1ccc(C(=O)N2CC(F)C2)cc1-c1cnc(-c2cccc(F)c2)nc1Cl,ZXKUQFAIUWVJTI-UHFFFAOYSA-N
rxn:4:195087:225852,O=[N+]([O-])c1ccc(Cl)c(-c2cnc(C3CCCCC3)nc2Cl)c1,MIULOURVQGURNB-UHFFFAOYSA-N
rxn:4:195097:223000,Fc1cc(-c2ccc(C(F)F)nc2Cl)ccc1C1CCCNC1,BIXRTLACLJEZSM-UHFFFAOYSA-N
rxn:4:195127:223004,Fc1cc(-c2ccc(F)c(C(F)F)n2)ccc1C1CCNCC1,RIROSPTVFRORQA-UHFFFAOYSA-N
rxn:4:195161:226675,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cnc(C3CCCC3)nc2Cl)c1,YNMXIRUJRHIABT-UHFFFAOYSA-N
rxn:4:195229:222925,Fc1nc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)ccc1C(F)(F)F,NWSOVRYKJVTBLU-UHFFFAOYSA-N
rxn:4:195541:226438,Cc1cc(N=C=S)ccc1-c1cnc(C2CCCC2)cc1F,GEXVTXUKJBZIJU-UHFFFAOYSA-N
rxn:4:198227:222925,Cc1nc(Cl)ccc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,DUWGPCDMKTUXRJ-UHFFFAOYSA-N
rxn:4:201324:225314,CON(C)C(=O)c1ccc(C#N)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1,MJEQJQCEOVDHDG-UHFFFAOYSA-N
rxn:4:201350:228224,Cc1cc(C#N)cc(-c2cnc(OCC(C)C)c([N+](=O)[O-])c2)c1Cl,ULWAVMQVNHEVDX-UHFFFAOYSA-N
rxn:4:205037:225881,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(C2CCOCC2)nc1F,APXYVRIBEUOWCV-UHFFFAOYSA-N
rxn:4:205264:227520,Cc1cc([N+](=O)[O-])cc(-c2cnc(OC(C)C)cc2F)c1C#N,UUEYXTIEDCGORK-UHFFFAOYSA-N
rxn:4:205264:228294,CCCOc1ncc(-c2cc([N+](=O)[O-])cc(C)c2C#N)cn1,NLZQAHRKQWSWQB-UHFFFAOYSA-N
rxn:4:205991:222982,O[C@@H]1CCN(Cc2ccc(-c3ccc(-c4cccc(C(F)(F)F)c4)nn3)cc2)C1,DRBJGHPICFFPLJ-LJQANCHMSA-N
rxn:4:211512:222803,FC(F)(F)c1cc(-c2ccn3c(Cl)cnc3c2)ccc1C1CCNC1,BTJDKYWIOLIYCQ-UHFFFAOYSA-N
rxn:4:217340:225869,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)c(Cl)c2)c2[nH]cnc2c1,GCYDWFWFNJKWFM-UHFFFAOYSA-N
rxn:4:217545:226550,CCCOc1c(F)cc(-c2cc([N+](=O)[O-])c(C)c3cn[nH]c23)cc1F,NXELBVPNTMTDAK-UHFFFAOYSA-N
rxn:4:217545:226594,Cc1c([N+](=O)[O-])cc(-c2c(F)cc(OC(C)C)cc2F)c2[nH]ncc12,LRSQGRHDSZCQHR-UHFFFAOYSA-N
rxn:4:224390:189448,COC1CN(C(=O)c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(Cl)c2)C1,KXQURKWETILRLQ-UHFFFAOYSA-N
rxn:4:176403:223312,Fc1cc(-c2ccc(C3CNC3)cc2)ccc1OCC(F)(F)F,AUOFMQYRIDWAJF-UHFFFAOYSA-N
rxn:4:181258:223280,FS(F)(F)(F)(F)c1cccc(-c2cnc(C3CCNC3)nc2)c1,UKLSIEGMFSCEGR-UHFFFAOYSA-N
rxn:4:181511:225923,Cc1ccc(-c2cnc(OC3CCCC3)nc2Cl)cc1C1CO1,ALMOECRZENFAHC-UHFFFAOYSA-N
rxn:4:181523:225674,CC(=O)c1cc(C)cc(-c2cnc(C3CCCCC3)cc2F)c1,CGSGVMQFRYLGFC-UHFFFAOYSA-N
rxn:4:185753:225839,Fc1cccc(-c2ncc(-c3cnccc3OC(C(F)(F)F)C(F)(F)F)cn2)c1,ZFHLBPJWYCKVEW-UHFFFAOYSA-N
rxn:4:188131:223312,FC(F)(F)COc1ccc(-c2ccc(C3CNC3)cc2)cn1,QAWOIVFJWOGHRB-UHFFFAOYSA-N
rxn:4:188744:228382,COc1cc(-c2cc(Cl)c(C)nc2OC)ccc1C=C[N+](=O)[O-],ZOABFFFCKSCINE-UHFFFAOYSA-N
rxn:4:191269:222803,FC(F)Oc1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cn1,YOZBLEXWAGPSER-UHFFFAOYSA-N
rxn:4:191567:222925,COc1c(-c2ccc(C3CNC3)c(C(F)(F)F)c2)ccc(C#N)c1F,IZPRYAKYRJIBMZ-UHFFFAOYSA-N
rxn:4:192843:224932,COc1ccc(CN(C)C(C)C)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,RMTBCEDICSNCLO-UHFFFAOYSA-N
rxn:4:193070:224390,Cc1ccc(C(=O)N2CC(F)C2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,ZKZYVYWWPFIKDL-UHFFFAOYSA-N
rxn:4:193515:224013,Cc1cc(C(=O)N2CCC(F)(F)C2)c(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,UHMWDVAYZSLKET-UHFFFAOYSA-N
rxn:4:195066:223004,Fc1cc(N=C=S)ccc1-c1ccc(C2CCNCC2)c(F)c1,XWTHXPAPDDNQPT-UHFFFAOYSA-N
rxn:4:195066:225262,COc1cc(C(=O)N(C)OC)ccc1-c1ccc(N=C=S)cc1F,LNJMDZUEOWSDOJ-UHFFFAOYSA-N
rxn:4:195066:225794,Fc1cc(N=C=S)ccc1-c1cnc(OC2CCCCC2)nc1,YFFGICDDZSFSHF-UHFFFAOYSA-N
rxn:4:195110:222985,Cc1nc(C2CCCNC2)ccc1-c1nccc(C(F)F)c1Cl,AOCRMHMSFDVUIH-UHFFFAOYSA-N
rxn:4:195146:222987,Cc1nc(C2CCNCC2)ccc1-c1ccc(N=C=S)c(F)c1Cl,KBGSQIGYKWWBJM-UHFFFAOYSA-N
rxn:4:195146:225684,Cc1nc(C2CCOCC2)ccc1-c1ccc(N=C=S)c(F)c1Cl,IUOMZZBUFLPFFW-UHFFFAOYSA-N
rxn:4:195353:222925,COc1nc(F)ccc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,HFMBWTWGFQQMBL-UHFFFAOYSA-N
rxn:4:195613:227628,Cc1c(Cl)cc([N+](=O)[O-])cc1-c1cnc(C2CCC2)nc1Cl,XOFCCZFOBTVXLG-UHFFFAOYSA-N
rxn:4:195632:225300,Cc1cc([N+](=O)[O-])cc(-c2ccc(OC3CCOCC3)nc2F)c1Cl,LLNJQZUDLUPBOZ-UHFFFAOYSA-N
rxn:4:195643:225300,Cc1cc([N+](=O)[O-])cc(-c2ccc(OC3CCOCC3)nc2F)c1F,DPFYVWPAHLLRKD-UHFFFAOYSA-N
rxn:4:195643:225802,Cc1cc([N+](=O)[O-])cc(-c2ccc(OC3CCCC3)nc2F)c1F,UWNRUARXKIOZBD-UHFFFAOYSA-N
rxn:4:195704:227228,Cc1c(F)c(-c2ccc(OCC(C)C)nc2)cc([N+](=O)[O-])c1F,PWRZFABRADNERI-UHFFFAOYSA-N
rxn:4:196852:226155,CC(=O)c1cc(-c2ccc(C3CCCO3)nc2C)cc(C2CC2)c1,GKAQARUGTBTKAZ-UHFFFAOYSA-N
rxn:4:203190:226467,Fc1c(-c2cnc(OCC3CC(F)(F)C3)nc2)cc(F)c2ncccc12,UJSVPOFEBGJLKM-UHFFFAOYSA-N
rxn:4:205024:226438,N#Cc1ccc([N+](=O)[O-])cc1-c1cnc(C2CCCC2)cc1F,KVROGPONIWCBJS-UHFFFAOYSA-N
rxn:4:205045:225802,N#Cc1cc([N+](=O)[O-])cc(-c2ccc(OC3CCCC3)nc2F)c1F,KLVTVQYAWLHZLF-UHFFFAOYSA-N
rxn:4:205166:224013,COc1ncc([N+](=O)[O-])cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,HUOSTOHQNFLEEF-UHFFFAOYSA-N
rxn:4:205988:222947,OC1CCCN(c2ncc(-c3ncc(-c4cccc(C(F)(F)F)c4)cn3)c(Cl)n2)C1,JOCXZUNZNURVSZ-UHFFFAOYSA-N
rxn:4:208261:225879,C#Cc1ncc(-c2ccc(N3CCOCC3)cc2F)c(C)n1,RPFHLDBEGSXRHF-UHFFFAOYSA-N
rxn:4:209516:226155,CC(=O)c1cc(-c2cnc(C3CC(=O)CCO3)cn2)cc(C2CC2)c1,XVXPPSSVEFTYQL-UHFFFAOYSA-N
rxn:4:209631:225573,COC(=O)c1cc(-c2cnc(C3CCCCO3)nc2)cc(C2CC2)c1,NIEMWJDPBATQDF-UHFFFAOYSA-N
rxn:4:211335:222803,FC(F)(F)c1cc(-c2cnc3nc(Cl)sc3c2)ccc1C1CCNC1,UZEXTMCFMRNFFJ-UHFFFAOYSA-N
rxn:4:175671:223383,COc1cc(-c2ccccc2OC(F)(F)F)ccc1-c1ccc(NC(C)=O)nc1,VYMOBIPQFJAFEV-UHFFFAOYSA-N
rxn:4:175672:222741,COc1cc(-c2cccc(OC(F)(F)F)c2)ccc1-c1cc(C2CC2)nc(C2CCCNC2)c1,FSQYVYPSJVFKLN-UHFFFAOYSA-N
rxn:4:175672:222776,COc1cc(-c2cccc(OC(F)(F)F)c2)ccc1-c1ccc(CN2CCC(O)CC2)cc1F,DPGWIVQXXDWRSQ-UHFFFAOYSA-N
rxn:4:176348:223312,O=C(Oc1ccc(-c2ccc(C3CNC3)cc2)cc1)C(F)(F)F,FFCDUWDYCRMAOQ-UHFFFAOYSA-N
rxn:4:176366:223311,FC(F)(F)CSc1ccc(-c2cccc(C3CNC3)c2)cc1,VPSRNFLMNRALPF-UHFFFAOYSA-N
rxn:4:178748:223063,Fc1cc(-c2ccc(C#CC(F)(F)F)cc2)cc(C2CCNCC2)n1,NVSZGWAVPRKYQJ-UHFFFAOYSA-N
rxn:4:180901:222998,C#Cc1ccc(-c2cc(F)cc(C3CCCNC3)c2)c(F)c1F,FTDXCGXRNSXNRB-UHFFFAOYSA-N
rxn:4:188129:223312,FC(F)(F)COc1ccc(-c2ccc(C3CNC3)cc2)nc1,CMSGORVXTUJIIX-UHFFFAOYSA-N
rxn:4:188744:228828,COc1cc(-c2ccc(Cl)c(C)c2F)ccc1C=C[N+](=O)[O-],MZUKHXMABWVWCV-UHFFFAOYSA-N
rxn:4:191593:225881,N#Cc1cc(C=C(F)F)cc(-c2ccc(C3CCOCC3)nc2F)c1,XWVZGBSLGJFJQO-UHFFFAOYSA-N
rxn:4:191772:225881,COc1cc(Cl)c([N+](=O)[O-])cc1-c1ccc(C2CCOCC2)nc1F,XHJRXADPRZPOMF-UHFFFAOYSA-N
rxn:4:192812:223001,Fc1ccc(C2CCCNC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cn1,RZNQUUUVMFIOHC-UHFFFAOYSA-N
rxn:4:195078:225674,O=[N+]([O-])c1cc(Cl)cc(-c2cnc(C3CCCCC3)cc2F)c1,NDZJTKAOJWYKNS-UHFFFAOYSA-N
rxn:4:195161:226382,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cnc(C3CCCCC3)nc2)c1,YPPMAWNBWGZYCV-UHFFFAOYSA-N
rxn:4:195606:225683,Cc1nc(C2CCCOC2)ccc1-c1cc(Cl)c(C)c([N+](=O)[O-])c1,RCVFLKTZOPJEAY-UHFFFAOYSA-N
rxn:4:195643:225683,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCOC3)nc2C)c1F,AUXIILXQYNGRGB-UHFFFAOYSA-N
rxn:4:196285:226675,CC1(c2cncc(-c3cnc(C4CCCC4)nc3Cl)c2)CC1(F)F,ZRCZLYOBBWVKCT-UHFFFAOYSA-N
rxn:4:198292:222925,Cc1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c[n+]1[O-],VJRVXLWJAFZDJM-UHFFFAOYSA-N
rxn:4:201294:228365,N#Cc1cc(-c2cnc(C3CC3)nc2Cl)cnc1OCC1CC1,OKEIPYRBYVADCY-UHFFFAOYSA-N
rxn:4:201335:228216,CC(C)COc1ncc(-c2cncc(C3CC3)c2Cl)cc1C#N,ANJOOVWVGYHZHI-UHFFFAOYSA-N
rxn:4:201359:228216,N#Cc1cc(-c2cncc(C3CC3)c2Cl)cnc1OCC1CCC1,OQUJDSLQQQRKLH-UHFFFAOYSA-N
rxn:4:202161:223564,COc1cc(OC)cc(OCc2c(C)cc(-c3ccc(CN4CCC(N(C)C)CC4)cc3OC)cc2C)c1,UPJMJJWRIRMQCO-UHFFFAOYSA-N
rxn:4:202856:223241,FC(F)(F)COc1cnc(-c2cncc(C3CCNC3)c2)cn1,OQCYIKILASUYDG-UHFFFAOYSA-N
rxn:4:202951:225923,COc1cc([N+](=O)[O-])cc(-c2cnc(OC3CCCC3)nc2Cl)c1C#N,DKGALENLBDGOBV-UHFFFAOYSA-N
rxn:4:203190:228249,COc1c(C)cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cc1Cl,PFVQHCHZRHULFP-UHFFFAOYSA-N
rxn:4:203241:226134,Cc1c(-c2cnc(-c3cccc(OC(F)(F)F)c3)cn2)cc(C#N)cc1C1CC1,RUVAJAQEGWHXJK-UHFFFAOYSA-N
rxn:4:205110:226432,COc1ncc(-c2ccc(C3CCCC3)nc2F)cc1C#N,SPZNQKBNJUCWSG-UHFFFAOYSA-N
rxn:4:208138:222803,FC(F)c1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cn1,MKHAEBCGYYBMNM-UHFFFAOYSA-N
rxn:4:208315:225881,Cc1c(-c2ccc(C3CCOCC3)nc2F)cnc(Cl)c1C#N,TWMUDMLTZDVTJD-UHFFFAOYSA-N
rxn:4:217340:225320,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)c(F)c2F)c2[nH]cnc2c1,CQKVKIYCOIBZIX-UHFFFAOYSA-N
rxn:4:224390:189958,COc1c(F)cc(C(=O)N2CCOCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,VPQBSJKMNODHLD-UHFFFAOYSA-N
rxn:4:176345:223200,C#Cc1cc(OC(F)(F)F)ccc1-c1ccc(C2CCNC2)cc1,CTHYUUSXJFLDOL-UHFFFAOYSA-N
rxn:4:176383:223241,Fc1cc(OCC(F)F)ccc1-c1cncc(C2CCNC2)c1,WQRDLLJZGMAWFV-UHFFFAOYSA-N
rxn:4:176463:223312,COc1cc(OC(F)F)ccc1-c1ccc(C2CNC2)cc1,UNQVDRWBKYNEQF-UHFFFAOYSA-N
rxn:4:179268:223311,FC1(F)CC1Oc1ccc(-c2cccc(C3CNC3)c2)cc1,AZDZPUNJITUVNI-UHFFFAOYSA-N
rxn:4:182884:223200,FC1(F)Oc2ccc(-c3ccc(C4CCNC4)cc3)cc2OC1(F)F,ZIDMDONRIBFSEP-UHFFFAOYSA-N
rxn:4:184695:225314,O=C(ON1C(=O)CCC1=O)c1cc(OC(F)(F)F)cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1,YJWZRFKFMGZRKG-UHFFFAOYSA-N
rxn:4:185753:225835,Fc1ccc(-c2ncc(-c3cnccc3OC(C(F)(F)F)C(F)(F)F)cn2)cc1,YCFSIMRGASHHCU-UHFFFAOYSA-N
rxn:4:187065:225837,COc1cc(C(=O)N2CCCC2)cc(OC)c1-c1cnc(-c2ccc(Cl)cc2)nc1,VNRTXGOLEIUNLN-UHFFFAOYSA-N
rxn:4:188510:226155,CCCOc1ccc(-c2cc(C(C)=O)cc(C3CC3)c2)cn1,VBQYLYTZLUAJCL-UHFFFAOYSA-N
rxn:4:188744:226331,COc1cc(-c2ccc(C3(C#N)CC3)cc2F)ccc1C=C[N+](=O)[O-],IIIXOTXBDDHGHO-UHFFFAOYSA-N
rxn:4:189246:224001,CN(C)CCc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)c(Cl)c2)c(F)c1,WVZWRQAWYXMTGF-UHFFFAOYSA-N
rxn:4:191283:222925,FC(F)(F)Sc1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cn1,GDLYHVOVQZJWMY-UHFFFAOYSA-N
rxn:4:191350:222925,N#CCc1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c(F)c1,WAKTXZHSZAIZOY-UHFFFAOYSA-N
rxn:4:191593:227381,N#Cc1cc(C=C(F)F)cc(-c2cnc(C3CCCC3)nc2)c1,XGILOYVATUEOGX-UHFFFAOYSA-N
rxn:4:192146:226155,CC(=O)c1cc(-c2ccc(OC(C)C)nc2)cc(C2CC2)c1,BTCUGOUPIBIDKM-UHFFFAOYSA-N
rxn:4:193161:224331,Fc1ccc(CN2CCCC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,UZYRLRGEFUWIDL-UHFFFAOYSA-N
rxn:4:193502:226814,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccco3)nc2Cl)c1)N1CCCCC1,MKKNKFNVAPFRQH-UHFFFAOYSA-N
rxn:4:195040:225300,FCc1cc(-c2ccc(OC3CCOCC3)nc2F)cnc1Cl,BVKYOTSWJFFQIQ-UHFFFAOYSA-N
rxn:4:195066:225674,Fc1cc(N=C=S)ccc1-c1cnc(C2CCCCC2)cc1F,FPNNGRORPFRRRY-UHFFFAOYSA-N
rxn:4:195095:226446,Cc1nc(C2CCOC2)ccc1-c1cnc(Cl)c(C(F)F)c1,OBEZULUYXAVOJY-UHFFFAOYSA-N
rxn:4:195097:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(C(F)F)nc1Cl,VMTAIHQKMYAXMO-UHFFFAOYSA-N
rxn:4:195547:225300,Cc1cc(-c2ccc(OC3CCOCC3)nc2F)cc([N+](=O)[O-])c1,IRNDFIRUTMYKMX-UHFFFAOYSA-N
rxn:4:195598:225881,Cc1c(N=C=S)ccc(-c2ccc(C3CCOCC3)nc2F)c1Cl,LJJRMPYFCQVALI-UHFFFAOYSA-N
rxn:4:196673:227682,N#Cc1cc(-c2ccc(C3CCCC3)nc2F)cc([N+](=O)[O-])c1,VVEHDWPSSXWBQI-UHFFFAOYSA-N
rxn:4:198525:222803,FC(F)(F)c1cc(-c2ccc3cc[nH]c3c2Cl)ccc1C1CCNC1,YKCSJWLAVIWQSD-UHFFFAOYSA-N
rxn:4:202860:223200,FC(F)(F)COc1ncc(-c2ccc(C3CCNC3)cc2)cn1,LGRNNMNMHWIPQP-UHFFFAOYSA-N
rxn:4:203190:223313,OC1(c2ccc(-c3cnc(OCC4CC(F)(F)C4)nc3)cc2)CC1,UNQJTGOKZGUHNA-UHFFFAOYSA-N
rxn:4:205264:222933,Cc1cc([N+](=O)[O-])cc(-c2cnc(NC(=O)OC(C)(C)C)nc2)c1C#N,WAMAKTPHUGZOOG-UHFFFAOYSA-N
rxn:4:205350:225806,N#Cc1c(-c2cnc(OC3CCCC3)cc2F)cncc1C1CC1,YZNMRWOSHMXGEG-UHFFFAOYSA-N
rxn:4:205990:224755,O=C(c1ccc(F)c(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)c1)N1CCOCC1,LLQNTKURRILCCG-UHFFFAOYSA-N
rxn:4:207613:223200,FS(F)(F)(F)(F)c1ccc2[nH]c(-c3ccc(-c4ccc(C5CCNC5)cc4)cc3)nc2c1,ZXLSXDUSIWULOC-UHFFFAOYSA-N
rxn:4:208162:225852,O=[N+]([O-])c1cnc(F)c(-c2cnc(C3CCCCC3)nc2Cl)c1,QBIBFNATQNEROJ-UHFFFAOYSA-N
rxn:4:208339:223009,FS(F)(F)(F)(F)c1ncc(-c2cc(Cl)cc(C3CCNCC3)c2)cn1,HGIPZVSKPVDLNP-UHFFFAOYSA-N
rxn:4:216447:222803,Cc1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(C#N)n1,QWSFBGZQPAMWPF-UHFFFAOYSA-N
rxn:4:175939:223241,COc1cc(COC2CCCCO2)ccc1-c1cncc(C2CCNC2)c1,XLABGSVTXINJQW-UHFFFAOYSA-N
rxn:4:177680:222405,O=C1NC(=O)C(c2cccc(-c3ccc(-c4cccc(OC(F)(F)F)c4)c(F)c3)c2)N1,IOZPFTBGWOADHY-UHFFFAOYSA-N
rxn:4:178698:223312,Fc1cc(-c2ccc(C3CNC3)cc2)c(F)cc1OC(F)(F)F,GIOKEOLFZFBEGO-UHFFFAOYSA-N
rxn:4:178748:223058,Fc1cc(-c2ccc(C#CC(F)(F)F)cc2)cc(C2CCCNC2)n1,NTZWOUMHOXIUTM-UHFFFAOYSA-N
rxn:4:181321:223240,CC(F)(F)c1ccc(-c2ccc(C3CCNC3)nc2)cc1Cl,VGRFTDQKMRQCQU-UHFFFAOYSA-N
rxn:4:182681:223137,FC1(F)Oc2ccc(-c3cncc(C4CCCNC4)c3)cc2O1,TUIFYKWKUKNGMN-UHFFFAOYSA-N
rxn:4:185717:223312,FC(F)(F)CCOc1ccc(-c2ccc(C3CNC3)cc2)cn1,IGWDWPXTJRKKSI-UHFFFAOYSA-N
rxn:4:185754:225238,Fc1ccc(-c2ncc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)cc2Cl)cc1,SBCVZMUFWBLJPI-UHFFFAOYSA-N
rxn:4:186807:226815,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3ccsc3)nc2Cl)c1)N1CCOCC1,MKSFWLSVRMOAFR-UHFFFAOYSA-N
rxn:4:188131:223241,FC(F)(F)COc1ccc(-c2cncc(C3CCNC3)c2)cn1,KGIWMFHMYLFGIU-UHFFFAOYSA-N
rxn:4:188744:227793,COc1cc(-c2cc([N+](=O)[O-])c(Cl)cc2F)ccc1C=C[N+](=O)[O-],LLNSWYWALMXKBA-UHFFFAOYSA-N
rxn:4:188744:228448,COc1cc(-c2ccc(C(F)F)cc2Cl)ccc1C=C[N+](=O)[O-],BFEJNMYQFYYVHK-UHFFFAOYSA-N
rxn:4:189202:222405,O=C1NC(=O)C(c2cccc(-c3ccc(-c4ccc(OC(F)(F)F)cc4)nc3)c2)N1,WTPXYZZIVDGJBE-UHFFFAOYSA-N
rxn:4:191376:226675,C#Cc1cc(-c2cnc(C3CCCC3)nc2Cl)cc([N+](=O)[O-])c1,SVISHXCGXLIOOI-UHFFFAOYSA-N
rxn:4:192857:223312,c1cc(C2CNC2)ccc1-c1ccc(OC2CCCC2)nc1,DOXKUKRRNQKHOP-UHFFFAOYSA-N
rxn:4:195146:222803,Fc1c(N=C=S)ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c1Cl,ROVRMIJSSSTOJJ-UHFFFAOYSA-N
rxn:4:195151:227303,CN(C)Cc1cccc(-c2ccc(N=C=S)c(F)c2F)c1F,PLGHYFWIYSHXBR-UHFFFAOYSA-N
rxn:4:195151:227385,Cc1nc(C(C)(C)C)ncc1-c1ccc(N=C=S)c(F)c1F,TXUSXXIEGHESMP-UHFFFAOYSA-N
rxn:4:195643:225875,Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCOCC3)cc2Cl)c1F,MSGLYIKWSHGSER-UHFFFAOYSA-N
rxn:4:196858:226155,CC(=O)c1cc(-c2cnc(C3CCOCC3)cc2Cl)cc(C2CC2)c1,NPIRTEGSJMJVSM-UHFFFAOYSA-N
rxn:4:196867:226340,N#Cc1cc(-c2ccc(C3CCOCC3)nc2F)c(Cl)c(C2CC2)c1,UFMRIXXKDGXKLV-UHFFFAOYSA-N
rxn:4:201287:228377,Cc1cc(-c2cnc(OCC(C)(F)F)c(C#N)c2)cc([N+](=O)[O-])c1,HLYONDBFNIHGQE-UHFFFAOYSA-N
rxn:4:203146:228224,Cc1cc(C#N)cc(-c2cnc(OCC3CCC3)cn2)c1Cl,MBEMCHLXRHXUFV-UHFFFAOYSA-N
rxn:4:203146:228440,COc1cc(Cl)c(F)c(-c2cnc(OCC3CCC3)cn2)c1,QVGSKZSEVLTNRV-UHFFFAOYSA-N
rxn:4:205037:226278,Cc1nc(OCC(C)C)ccc1-c1cc([N+](=O)[O-])cc(F)c1C#N,UTUOCUTUDMFOKX-UHFFFAOYSA-N
rxn:4:205350:224001,N#Cc1c(-c2cnc(-c3ccc(C(F)(F)F)cc3)c(Cl)c2)cncc1C1CC1,OOXVBVNLCXDJKF-UHFFFAOYSA-N
rxn:4:205684:226155,CC(=O)c1cc(-c2cnc(C(C)(C)C(F)(F)F)nc2)cc(C2CC2)c1,HKLLORWTWMGZAK-UHFFFAOYSA-N
rxn:4:205990:225213,CN1CCN(c2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)c(Cl)c2)CC1,ZTRWWHDAGZUJPI-UHFFFAOYSA-N
rxn:4:205995:226155,CC(=O)c1cc(-c2cnc(-c3ccccc3C(F)(F)F)nc2)cc(C2CC2)c1,SRCLYAAWRFSMFT-UHFFFAOYSA-N
rxn:4:207290:226572,O=[N+]([O-])/C=C/c1c[nH]c2cc(-c3cnc(OC4CCCC4)nc3)ccc12,CSAJGAQXSDMMEM-BQYQJAHWSA-N
rxn:4:208339:223002,Fc1cc(C2CCNCC2)ccc1-c1cnc(S(F)(F)(F)(F)F)nc1,KCEZAYPCEGDTST-UHFFFAOYSA-N
rxn:4:217545:225234,Cc1c([N+](=O)[O-])cc(-c2ccc(N3CCCCC3)c(F)c2F)c2[nH]ncc12,ZTLYXLPPWZBLHX-UHFFFAOYSA-N
rxn:4:225900:192843,CN(C)Cc1ccc([N+](=O)[O-])cc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,JSFHORGVAWJZPC-UHFFFAOYSA-N
rxn:4:176383:223311,Fc1cc(OCC(F)F)ccc1-c1cccc(C2CNC2)c1,TUAYNDDWYCXGME-UHFFFAOYSA-N
rxn:4:178074:223241,Cc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1-c1cncc(C2CCNC2)c1,XVJDOSBFQGKLJB-UHFFFAOYSA-N
rxn:4:178724:223200,FC(F)=COc1cccc(-c2ccc(C3CCNC3)cc2)c1,KWFYNOLHTQTABR-UHFFFAOYSA-N
rxn:4:178748:223199,FC(F)(F)C#Cc1ccc(-c2cccc(C3CCNC3)c2)cc1,JDZALZWSEDEQHJ-UHFFFAOYSA-N
rxn:4:178748:223200,FC(F)(F)C#Cc1ccc(-c2ccc(C3CCNC3)cc2)cc1,FRNIHNVTCVXNTP-UHFFFAOYSA-N
rxn:4:179268:223280,FC1(F)CC1Oc1ccc(-c2cnc(C3CCNC3)nc2)cc1,WTZHBNFINQKATA-UHFFFAOYSA-N
rxn:4:180935:223130,OC1CN(Cc2ccc(-c3cc(F)c(CF)cc3F)cc2)C1,KWYCFKOUFHMOPH-UHFFFAOYSA-N
rxn:4:181258:223142,FS(F)(F)(F)(F)c1cccc(-c2ccc(C3CCCNC3)nc2)c1,CMFZRSFHJAAPIV-UHFFFAOYSA-N
rxn:4:181259:223058,Fc1cc(-c2ccc(S(F)(F)(F)(F)F)cc2)cc(C2CCCNC2)n1,DMDDQMJJNBDVCS-UHFFFAOYSA-N
rxn:4:181356:223240,CC(F)(F)c1cc(-c2ccc(C3CCNC3)nc2)ccc1F,WJPRGUMPHDCFDB-UHFFFAOYSA-N
rxn:4:181706:223200,FC1CC(c2ccc(-c3ccc(C4CCNC4)cc3)cc2)C1,GYDGBXZVBBOGSE-UHFFFAOYSA-N
rxn:4:182084:225900,Cc1cc(F)cc(C)c1-c1ccc(-c2cc([N+](=O)[O-])ccc2CN(C)C)c(F)c1,JPRSGYVLWVEGGI-UHFFFAOYSA-N
rxn:4:188131:223311,FC(F)(F)COc1ccc(-c2cccc(C3CNC3)c2)cn1,NWVWZKWENBZFNT-UHFFFAOYSA-N
rxn:4:188725:228216,Clc1cc(-c2cncc(C3CC3)c2Cl)cnc1OCC1CC1,SRWMUQGIZSJVJR-UHFFFAOYSA-N
rxn:4:189620:224013,CCN(C)Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)ccc1C,WBQNONIKQNOSEL-UHFFFAOYSA-N
rxn:4:194935:222803,C#Cc1cc(Cl)c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cn1,NXCMWRLXUIERLZ-UHFFFAOYSA-N
rxn:4:195066:225724,CN(C)CCOc1ccc(-c2ccc(N=C=S)cc2F)cc1F,XCYHTCBZUCPDKN-UHFFFAOYSA-N
rxn:4:195078:225677,O=[N+]([O-])c1cc(Cl)cc(-c2ccc(C3CCCCC3)nc2F)c1,QIQFEYGRBRRHFJ-UHFFFAOYSA-N
rxn:4:195186:225674,O=[N+]([O-])c1cc(F)c(F)c(-c2cnc(C3CCCCC3)cc2F)c1,UQNNETDNCNDTBM-UHFFFAOYSA-N
rxn:4:195452:225683,CC(=O)c1cc(-c2ccc(C3CCCOC3)nc2C)cnc1F,ILTWKVGFKAZYRS-UHFFFAOYSA-N
rxn:4:197934:222405,Cc1cc(-c2cccc(C3NC(=O)NC3=O)c2)ccc1-c1[nH]c2ccc(Cl)c(F)c2c1C,YYXKABAOEKGCRN-UHFFFAOYSA-N
rxn:4:205024:227085,N#Cc1ccc([N+](=O)[O-])cc1-c1ccc(C2CCCC2)nc1,GGQYKHHQZGFQDZ-UHFFFAOYSA-N
rxn:4:205166:224012,COc1ncc([N+](=O)[O-])cc1-c1cnc(-c2ccccc2C(F)(F)F)nc1Cl,YXHLGMPUNQOWEJ-UHFFFAOYSA-N
rxn:4:205264:225884,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3COCCO3)c(F)c2)c1C#N,FYTNCMXIGBTKMZ-UHFFFAOYSA-N
rxn:4:205264:226679,Cc1cc([N+](=O)[O-])cc(-c2cnc(N3CCCC3)cc2F)c1C#N,TXHZFZXTXXQIES-UHFFFAOYSA-N
rxn:4:205264:227231,CCCOc1ncc(-c2cc([N+](=O)[O-])cc(C)c2C#N)cc1C,GZTDDZKOVOCWSP-UHFFFAOYSA-N
rxn:4:206027:228406,COc1ccc(F)c(-c2cnc(OC3CCCC3)cn2)c1F,BEVBGADBRPPFIQ-UHFFFAOYSA-N
rxn:4:208318:222803,Cc1cc(Cl)nc(C#N)c1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,BUTIQORIWWIKNH-UHFFFAOYSA-N
rxn:4:211331:222803,FC(F)(F)c1cc(-c2cnc3nc(Cl)oc3c2)ccc1C1CCNC1,RBBVQMJRDBHSJC-UHFFFAOYSA-N
rxn:4:217131:226155,CC(=O)c1cc(-c2cnc(N3CCC(F)CC3)nc2)cc(C2CC2)c1,XULBLSMZVJYLRR-UHFFFAOYSA-N
rxn:4:217277:225199,N#Cc1c(-c2cc(F)c(OC3CCCC3)c(F)c2)cnc2[nH]ccc12,JFRHKHOMFXTHIR-UHFFFAOYSA-N
rxn:4:217545:226587,Cc1c([N+](=O)[O-])cc(-c2cnc(OC3CCC3)cc2F)c2[nH]ncc12,SHJMAOYOYZQFMZ-UHFFFAOYSA-N
rxn:4:224759:192843,O=C(c1cc(F)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c1)N1CCOCC1,ILBJEWQSRYIVLJ-UHFFFAOYSA-N
rxn:4:176359:223241,FCCOc1ccc(-c2cncc(C3CCNC3)c2)c(F)c1,SLIOECYJVGNNME-UHFFFAOYSA-N
rxn:4:176404:223241,Fc1cc(OCC(F)(F)F)ccc1-c1cncc(C2CCNC2)c1,BIDLNRLCBKFNLX-UHFFFAOYSA-N
rxn:4:176491:223312,COc1cc(OC(F)(F)F)ccc1-c1ccc(C2CNC2)cc1,ICANGWAPOXQXTB-UHFFFAOYSA-N
rxn:4:176686:223135,COC(=O)Cc1c(F)cc(F)c(-c2cccnc2C2CCCNC2)c1F,HBXVWZORTGFHPC-UHFFFAOYSA-N
rxn:4:177019:223241,Fc1cc(OCC2CC2)ccc1-c1cncc(C2CCNC2)c1,GVIARNYAEWEYQZ-UHFFFAOYSA-N
rxn:4:178640:223241,Fc1cc(OC(F)F)ccc1-c1cncc(C2CCNC2)c1,LXQIZDMWDGBVJX-UHFFFAOYSA-N
rxn:4:178748:223241,FC(F)(F)C#Cc1ccc(-c2cncc(C3CCNC3)c2)cc1,LJMIOGUIGTVLOX-UHFFFAOYSA-N
rxn:4:178748:223311,FC(F)(F)C#Cc1ccc(-c2cccc(C3CNC3)c2)cc1,ANVWYPRRYMXJKF-UHFFFAOYSA-N
rxn:4:180099:224390,CC(=O)C(C)(C)c1ccc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,PYEOHZRBDAPWQV-UHFFFAOYSA-N
rxn:4:185754:225314,Fc1ccc(-c2ncc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)c(Cl)n2)cc1,GLJOJXZGZAHLTE-UHFFFAOYSA-N
rxn:4:188128:223312,FC(F)(F)OCc1ccc(-c2ccc(C3CNC3)cc2)nc1,LWPRROQUPXSOIO-UHFFFAOYSA-N
rxn:4:188131:223307,FC(F)(F)COc1ccc(-c2ccc3c(c2)CCNC3)cn1,SCKZCXHQLIHWBS-UHFFFAOYSA-N
rxn:4:188148:223312,Fc1cc(-c2ccc(C3CNC3)cc2)cnc1OCC(F)(F)F,FKZUSBLFTNQLQK-UHFFFAOYSA-N
rxn:4:189785:226821,COc1c(-c2ccc(-c3cscn3)nc2F)cc([N+](=O)[O-])cc1C(C)(C)C,NZAJTHYVMICAJB-UHFFFAOYSA-N
rxn:4:191302:223062,Fc1cc(C2CCNCC2)ncc1-c1ncc(OC(F)F)cc1F,SUNKYCCTBCNCEA-UHFFFAOYSA-N
rxn:4:191828:223241,COc1nc(C(F)(F)F)ccc1-c1cncc(C2CCNC2)c1,HMQXTYZBIAEHPE-UHFFFAOYSA-N
rxn:4:195146:225881,Fc1nc(C2CCOCC2)ccc1-c1ccc(N=C=S)c(F)c1Cl,JUWPRTMORNKNRI-UHFFFAOYSA-N
rxn:4:195152:226446,Cc1nc(C2CCOC2)ccc1-c1cc(F)c(N=C=S)cc1F,KAQSNSGABADKMZ-UHFFFAOYSA-N
rxn:4:196868:228021,CC(=O)c1cc(C)cc(-c2ccc(C3CCCCO3)nc2F)c1,LZBROBRFFYHHAM-UHFFFAOYSA-N
rxn:4:202859:223241,FC(F)(F)COc1ccc(-c2cncc(C3CCNC3)c2)nn1,QQUCOSNZVMPNLS-UHFFFAOYSA-N
rxn:4:202860:223241,FC(F)(F)COc1ncc(-c2cncc(C3CCNC3)c2)cn1,LIHBJLAHIJGXJH-UHFFFAOYSA-N
rxn:4:202978:227661,Cc1cc(C(F)(F)F)ccc1-c1cnc(C=C[CH+]C(=O)[O-])nc1,BMOSCEDZPKWWGM-UHFFFAOYSA-N
rxn:4:203154:228221,Fc1cc(-c2cnc(OCC3CCC3)nc2)cc(C2CC2)n1,NXICDONWCUPXOM-UHFFFAOYSA-N
rxn:4:203190:225225,Cc1ccccc1-c1ncc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(Cl)n1,KOMCSEBOSWGGBQ-UHFFFAOYSA-N
rxn:4:205024:226189,N#Cc1ccc([N+](=O)[O-])cc1-c1ccc(C2CCCC2)c(F)c1,JQOZCGCRTKHGSD-UHFFFAOYSA-N
rxn:4:205044:226438,N#Cc1cc([N+](=O)[O-])c(F)cc1-c1cnc(C2CCCC2)cc1F,GOPXPIWWVXSHTI-UHFFFAOYSA-N
rxn:4:205045:225923,N#Cc1cc([N+](=O)[O-])cc(-c2cnc(OC3CCCC3)nc2Cl)c1F,KOJAGOVVRNJJOL-UHFFFAOYSA-N
rxn:4:205264:223128,Cc1cc([N+](=O)[O-])cc(-c2ccc(CNC3CC3)c(F)c2)c1C#N,UWMFKMLNCHFHFB-UHFFFAOYSA-N
rxn:4:205348:226587,COc1cc(-c2cnc(OC3CCC3)cc2F)c(C)nc1C#N,ZXHIQPYOPNHEBD-UHFFFAOYSA-N
rxn:4:208038:224368,CN(C(=O)OC(C)(C)C)c1cc(-c2cnc(Cl)cc2C#N)cnc1Cl,TZSDXRCBUBDTKL-UHFFFAOYSA-N
rxn:4:208261:225284,C#Cc1ncc(-c2cnc(C(F)(F)F)c(CC(C)C)c2)c(C)n1,KBBIYHTYSDZVPU-UHFFFAOYSA-N
rxn:4:208321:222908,Cc1cc(C#N)nc(Cl)c1-c1cncc(NC(=O)OC(C)(C)C)c1,DOBKYAUHVYMHPZ-UHFFFAOYSA-N
rxn:4:208339:223147,FS(F)(F)(F)(F)c1ncc(-c2ccc(C3CNCCO3)cc2)cn1,FYEMEPTZNCSEBH-UHFFFAOYSA-N
rxn:4:176357:223240,FC(F)OCc1cccc(-c2ccc(C3CCNC3)nc2)c1,FQKDBYOQJBDBNE-UHFFFAOYSA-N
rxn:4:176364:223240,FC(F)(F)CSc1cccc(-c2ccc(C3CCNC3)nc2)c1,QEPHFMPLDLKIQU-UHFFFAOYSA-N
rxn:4:176369:223312,FC(F)COc1ccc(-c2ccc(C3CNC3)cc2)cc1Cl,APDKYORUTBGRLF-UHFFFAOYSA-N
rxn:4:176383:223199,Fc1cc(OCC(F)F)ccc1-c1cccc(C2CCNC2)c1,SUEYGPUHZBIQJZ-UHFFFAOYSA-N
rxn:4:176391:223239,FC(F)(F)COc1ccc(-c2cncc(C3CCCN3)c2)c(Cl)c1,FSDOYMKTGDMPJA-UHFFFAOYSA-N
rxn:4:176391:223241,FC(F)(F)COc1ccc(-c2cncc(C3CCNC3)c2)c(Cl)c1,OIRGBEXZKDLUSW-UHFFFAOYSA-N
rxn:4:176408:223241,Fc1c(OCC(F)F)ccc(-c2cncc(C3CCNC3)c2)c1F,GGZJOGALGRRBHV-UHFFFAOYSA-N
rxn:4:178064:223241,CCOc1ccc(-c2ccc(-c3cncc(C4CCNC4)c3)cc2)c(F)c1F,OUBLRHPKDNPXAO-UHFFFAOYSA-N
rxn:4:185741:223241,FC(F)(F)C(F)(F)COc1ccc(-c2cncc(C3CCNC3)c2)cn1,BMDPRAXSRNDRSR-UHFFFAOYSA-N
rxn:4:186321:225316,CC(C)(C)OC(=O)Oc1cncc(-c2cnc(-c3cccc(F)c3)nc2Cl)c1,JLHHUQSPRUNLBO-UHFFFAOYSA-N
rxn:4:188097:223062,N#Cc1cc(OC(F)(F)F)ccc1-c1cnc(C2CCNCC2)cc1F,XBEBKWLWKNCPDD-UHFFFAOYSA-N
rxn:4:188129:223311,FC(F)(F)COc1ccc(-c2cccc(C3CNC3)c2)nc1,JPRUFJADZDWCQF-UHFFFAOYSA-N
rxn:4:188744:225934,COc1cc(-c2cnc(C(F)(F)F)c(C3CC3)c2)ccc1C=C[N+](=O)[O-],PNEOBDZXJWUSMF-UHFFFAOYSA-N
rxn:4:189071:223311,c1cc(-c2ccc(OCC3CCC3)nc2)cc(C2CNC2)c1,XNPCQBUZOVIOPX-UHFFFAOYSA-N
rxn:4:191809:223312,COc1cc(C(F)(F)F)cnc1-c1ccc(C2CNC2)cc1,PEMRMYAACLQGFO-UHFFFAOYSA-N
rxn:4:192841:225900,CN(C)Cc1ccc([N+](=O)[O-])cc1-c1cc(Cl)c(-c2ccc(C(F)(F)F)cc2)cn1,MCDRERXNKNTOEQ-UHFFFAOYSA-N
rxn:4:195150:222803,Fc1cc(N=C=S)cc(F)c1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,AEFIJSBZZDQZIQ-UHFFFAOYSA-N
rxn:4:195163:223200,O=[N+]([O-])c1c(-c2ccc(C3CCNC3)cc2)ccc(Cl)c1F,XEXGULHWOGXPSR-UHFFFAOYSA-N
rxn:4:195223:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(C(F)(F)F)nc1F,ZBDNZUYTYKEACU-UHFFFAOYSA-N
rxn:4:195704:227020,Cc1c(F)c(-c2cncc(C#CC3CC3)c2)cc([N+](=O)[O-])c1F,BIJLMPYZIHAJSV-UHFFFAOYSA-N
rxn:4:202951:225536,COc1cc([N+](=O)[O-])cc(-c2ccc(OCC(C)C)c(C#N)c2)c1C#N,OCJYDLOPAKINHH-UHFFFAOYSA-N
rxn:4:203146:227114,Cc1cc(C2CC2)cc(-c2cnc(OCC3CCC3)cn2)c1Cl,XBGKUGITSVGYJB-UHFFFAOYSA-N
rxn:4:203154:228473,O=[N+]([O-])c1ccc(F)c(-c2cnc(OCC3CCC3)nc2)c1,DBANQISOYGRSBU-UHFFFAOYSA-N
rxn:4:205011:225674,N#CCc1cc(-c2cnc(C3CCCCC3)cc2F)c(F)cn1,GLEARHAAKQEKKE-UHFFFAOYSA-N
rxn:4:205045:227318,CC(C)Cc1ncc(-c2cc([N+](=O)[O-])cc(C#N)c2F)cc1Cl,UESJYPLMILJGIR-UHFFFAOYSA-N
rxn:4:205350:227296,N#Cc1c(-c2ccc(OC3CCC3)nc2)cncc1C1CC1,LPEHMJNNZLBJMO-UHFFFAOYSA-N
rxn:4:206005:227769,COc1ncc([N+](=O)[O-])cc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1Cl,FCJKDMRUURYYTK-UHFFFAOYSA-N
rxn:4:208042:223000,N#Cc1nc(Cl)ccc1-c1ccc(C2CCCNC2)c(F)c1,GPXMQTQQRSGADB-UHFFFAOYSA-N
rxn:4:208261:222803,C#Cc1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(C)n1,UMPBXHPPPBAJRW-UHFFFAOYSA-N
rxn:4:208261:225199,C#Cc1ncc(-c2cc(F)c(OC3CCCC3)c(F)c2)c(C)n1,OFSFEDFXVPKDQR-UHFFFAOYSA-N
rxn:4:211686:222716,O=S(=O)(NC1CCCC1)c1ccc(-c2nccc3ncccc23)cc1F,CJAPZYRSMUCBSO-UHFFFAOYSA-N
rxn:4:217338:225868,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)c(F)c2)c2cn[nH]c2c1,QICRDSUZMJTPMU-UHFFFAOYSA-N
rxn:4:217491:225884,Cc1c(-c2ccc(C3COCCO3)c(F)c2)ccc2c(C#N)n[nH]c12,AQIFXILCZBXUSG-UHFFFAOYSA-N
rxn:4:222958:206000,Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C1CCNCC1,DDEZFPNOMPKCPU-UHFFFAOYSA-N
rxn:4:176387:223240,FC(F)C(F)(F)Oc1cccc(-c2ccc(C3CCNC3)nc2)c1,IVWMJHVLRDURGW-UHFFFAOYSA-N
rxn:4:176413:223241,FC(F)(F)C(F)(F)Oc1ccc(-c2cncc(C3CCNC3)c2)cc1,BMVYMJNQAAOIIK-UHFFFAOYSA-N
rxn:4:176435:223312,Fc1c(OCC(F)(F)F)ccc(-c2ccc(C3CNC3)cc2)c1F,JCEJUDXLQULQBD-UHFFFAOYSA-N
rxn:4:176463:223306,COc1cc(OC(F)F)ccc1-c1ccc2c(c1)CNCC2,GJDNIUSDBUSCSW-UHFFFAOYSA-N
rxn:4:177682:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(-c2cccc(OC(F)(F)F)c2)cc1F,XXQXUORXURSRMA-UHFFFAOYSA-N
rxn:4:178753:223200,O=C(c1ccc(-c2ccc(C3CCNC3)cc2)c(Cl)c1)C(F)(F)F,PWVKUWDGHIOBEE-UHFFFAOYSA-N
rxn:4:178765:223200,O=C(c1ccc(-c2ccc(C3CCNC3)cc2)c(F)c1)C(F)(F)F,GMMNCFDNANTPLX-UHFFFAOYSA-N
rxn:4:180084:226508,CC(=O)c1cc(-c2ccc(OCC3CC3)nc2F)cc(C(C)C)c1,VGFQJCPDPUDKDP-UHFFFAOYSA-N
rxn:4:182080:222405,Cc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)c(C)c2F)cc1,WFKLYXAJLIPNEO-UHFFFAOYSA-N
rxn:4:185754:225845,FC(F)(F)C(Oc1cncc(-c2cnc(-c3ccccn3)c(Cl)c2)c1)C(F)(F)F,YYBQCZNPOQYDFT-UHFFFAOYSA-N
rxn:4:186545:225241,O=C(ON1C(=O)CCC1=O)c1cc(-c2ccc(-c3ccc(F)nc3F)cc2)c(C(F)(F)F)cc1F,CGMUIXLISLMJCL-UHFFFAOYSA-N
rxn:4:191287:223200,FC(F)(F)Sc1ccc(-c2ccc(C3CCNC3)cc2)nc1,RYKMZVNZHSUNGE-UHFFFAOYSA-N
rxn:4:191593:226685,N#Cc1cc(C=C(F)F)cc(-c2cnc(C3CCOCC3)nc2)c1,IPRXDJDSGNSSSS-UHFFFAOYSA-N
rxn:4:191764:226675,COc1c(Cl)cc([N+](=O)[O-])cc1-c1cnc(C2CCCC2)nc1Cl,KCDJPHUANDLQTH-UHFFFAOYSA-N
rxn:4:192817:225900,CN(C)Cc1ccc([N+](=O)[O-])cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,HWEGDMKRXHWVKA-UHFFFAOYSA-N
rxn:4:193285:225316,O=C(c1cc(F)c(F)c(-c2cnc(-c3cccc(F)c3)nc2Cl)c1)N1CCOCC1,ZDPDYAAZFBTCJC-UHFFFAOYSA-N
rxn:4:195190:222925,O=[N+]([O-])c1c(F)ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c1F,ALZFESZHHBXELP-UHFFFAOYSA-N
rxn:4:195252:224152,CC(C)(C)c1cc(-c2cncnc2)cc(-c2c(F)cc(C(F)(F)F)nc2F)c1,COKYOEYLHNHHAA-UHFFFAOYSA-N
rxn:4:195551:222925,Cc1cc([N+](=O)[O-])ccc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,LOMHHORXTYALPC-UHFFFAOYSA-N
rxn:4:196245:223200,Fc1c(C2CCC2)ccnc1-c1ccc(C2CCNC2)cc1,MJGFBCHUSZGPOD-UHFFFAOYSA-N
rxn:4:196867:227779,O=[N+]([O-])c1cc(F)c(F)c(-c2ccc(C3CCOCC3)nc2F)c1,VAYUUHSNOLFHDS-UHFFFAOYSA-N
rxn:4:199158:227681,COC(Cn1cc(-c2ccc3c(c2)CCN3C)cn1)OC,MEGHWFFERNEUTK-UHFFFAOYSA-N
rxn:4:201359:228365,N#Cc1cc(-c2cnc(C3CC3)nc2Cl)cnc1OCC1CCC1,OTDFWJLOFPHWGB-UHFFFAOYSA-N
rxn:4:202978:227679,O=C([O-])[CH+]C=Cc1ncc(-c2ccc3c(c2)OC(F)(F)O3)cn1,NARBIRRZKHTWAL-UHFFFAOYSA-N
rxn:4:203017:227447,Fc1ccc(C2CC2)c(F)c1-c1cnc(OCC2CC2)nc1,FUAWSQYHRCAUIK-UHFFFAOYSA-N
rxn:4:203146:228447,Fc1c(-c2cnc(OCC3CCC3)cn2)cccc1C(F)F,HKDAMEZCSUVKTC-UHFFFAOYSA-N
rxn:4:203190:228385,Cc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)ccc1[N+](=O)[O-],YDHZEEFIKINXFG-UHFFFAOYSA-N
rxn:4:205037:224001,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)c(Cl)c1,KDSGKXMRXJFGIH-UHFFFAOYSA-N
rxn:4:205045:225320,N#Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCOCC3)c(F)c2F)c1F,WIAGEFRYMZVQOS-UHFFFAOYSA-N
rxn:4:205173:224013,COc1cc([N+](=O)[O-])cnc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,SITUUFNUFWUQLG-UHFFFAOYSA-N
rxn:4:209970:225217,CC1CCCN(c2cc(F)c(-c3cc([N+](=O)[O-])c4cc[nH]c4c3)cn2)C1,IAIASXDFHALVMA-UHFFFAOYSA-N
rxn:4:217311:224252,CC1CCCN(C(=O)c2ccc(-c3cc([N+](=O)[O-])cc4cn[nH]c34)cc2F)C1,SWGNIVILOGSQSW-UHFFFAOYSA-N
rxn:4:217545:226525,CCCOc1ccc(-c2cc([N+](=O)[O-])c(C)c3cn[nH]c23)c(F)c1F,MHXCAZZMVAPUQW-UHFFFAOYSA-N
rxn:4:217545:226593,Cc1c([N+](=O)[O-])cc(-c2c(F)ccc(OC(C)C)c2F)c2[nH]ncc12,IJAQUIIKKIPTPV-UHFFFAOYSA-N
rxn:4:176397:223241,Fc1c(OCC(F)F)ccc(-c2cncc(C3CCNC3)c2)c1Cl,JRBSNRIJMRXRMX-UHFFFAOYSA-N
rxn:4:177679:223241,Fc1cc(-c2cncc(C3CCNC3)c2)ccc1-c1ccc(OC(F)(F)F)cc1,DSHQQFDFMCSOEL-UHFFFAOYSA-N
rxn:4:178771:223199,Fc1cc(-c2cccc(C3CCNC3)c2)ccc1C#CC(F)(F)F,FSGKCVYBEOPKRO-UHFFFAOYSA-N
rxn:4:181797:222405,O=C1NC(=O)C(c2cccc(-c3c(F)cc(-c4ccc(F)cc4)cc3F)c2)N1,CELUXAKKOXPUOI-UHFFFAOYSA-N
rxn:4:182099:222405,Cc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2C)c(C)c1,MMOPZTXGTIUZNC-UHFFFAOYSA-N
rxn:4:186807:227632,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3cccs3)nc2)c1)N1CCOCC1,KZEKLILOSYPJMM-UHFFFAOYSA-N
rxn:4:188136:223312,O=[N+]([O-])c1ccc(-c2ccc(C3CNC3)cc2)c(OC(F)F)c1,SEHWUDHTMBAZLR-UHFFFAOYSA-N
rxn:4:189202:223000,Fc1cc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)ccc1C1CCCNC1,GUGROYVKMRQOBX-UHFFFAOYSA-N
rxn:4:189813:226822,COc1cc(C(=O)N2CCCC2)cc(-c2cnc(-c3cccs3)nc2Cl)c1,UKPOTYPCFUMXQW-UHFFFAOYSA-N
rxn:4:191315:223005,FC(F)(F)Oc1ccc(-c2ccc(C3CCNCC3)c(Cl)c2)c(Cl)n1,BPMGNDWVAWSALB-UHFFFAOYSA-N
rxn:4:191397:225881,N#CCc1c(F)c(F)cc(-c2ccc(C3CCOCC3)nc2F)c1F,LOUYKXUYXZLXJQ-UHFFFAOYSA-N
rxn:4:192189:225674,COc1c(C)cc(-c2cnc(C3CCCCC3)cc2F)cc1[N+](=O)[O-],GEMAAIQHFZRBSO-UHFFFAOYSA-N
rxn:4:192817:222998,Fc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C2CCCNC2)c1,LNERCAAGDPCDIO-UHFFFAOYSA-N
rxn:4:193628:226816,O=C(c1ccc(-c2cnc(-c3ccoc3)nc2Cl)o1)N1CCC2(CC1)CC2(F)F,OCEGAWMZYPTUDO-UHFFFAOYSA-N
rxn:4:195065:226675,Fc1ccc(N=C=S)cc1-c1cnc(C2CCCC2)nc1Cl,QJGQHUIHZBUVIG-UHFFFAOYSA-N
rxn:4:195111:223004,Fc1cc(-c2ccc(C(F)F)c(Cl)n2)ccc1C1CCNCC1,AVMSMEHYPWAFLE-UHFFFAOYSA-N
rxn:4:195148:225683,Cc1nc(C2CCCOC2)ccc1-c1cc(F)c(N=C=S)c(F)c1,IACGZKKMMAJMAX-UHFFFAOYSA-N
rxn:4:195153:226675,O=[N+]([O-])c1cc(-c2cnc(C3CCCC3)nc2Cl)c(F)cc1Cl,HDUXIUKTYGGGFL-UHFFFAOYSA-N
rxn:4:195172:226675,O=[N+]([O-])c1cc(-c2cnc(C3CCCC3)nc2Cl)cc(F)c1Cl,MRMXZDAAVCRSTF-UHFFFAOYSA-N
rxn:4:195496:222486,FS(F)(F)(F)(F)c1ccc(-c2cncc(-c3cncc(C4CCCCN4)c3)c2)cn1,CTMPBVWCBHLDCV-UHFFFAOYSA-N
rxn:4:195600:225881,Cc1cc(N=C=S)c(F)cc1-c1ccc(C2CCOCC2)nc1F,ILBXUCIASAECSN-UHFFFAOYSA-N
rxn:4:195772:222925,COc1nc(C)ccc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,MHBMBTPJMRUODL-UHFFFAOYSA-N
rxn:4:196482:222405,O=C1NC(=O)C(c2cccc(-c3cc(Cl)c(-c4ccc(F)c(F)c4)cn3)c2)N1,DKDWITABYTZBPY-UHFFFAOYSA-N
rxn:4:203146:228377,Cc1cc(-c2cnc(OCC3CCC3)cn2)cc([N+](=O)[O-])c1,SSFITDLDRVHDIG-UHFFFAOYSA-N
rxn:4:205264:222650,Cc1ccnc(NC(=O)c2ccc(-c3cc([N+](=O)[O-])cc(C)c3C#N)cc2)c1,HAVBOODKWPFHKA-UHFFFAOYSA-N
rxn:4:208218:222803,COc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cnn1,QCNNZWBNQMBUHJ-UHFFFAOYSA-N
rxn:4:211615:222803,Fc1cn2nccc2cc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,MYLKGZFSIAGFLI-UHFFFAOYSA-N
rxn:4:217338:225336,O=[N+]([O-])c1cc(-c2ccc(COCC(F)(F)F)cc2F)c2cn[nH]c2c1,BMIYJUQIEMONDJ-UHFFFAOYSA-N
rxn:4:217545:225674,Cc1c([N+](=O)[O-])cc(-c2cnc(C3CCCCC3)cc2F)c2[nH]ncc12,INUCWXKRCOEXJE-UHFFFAOYSA-N
rxn:4:225650:185754,Cc1ccccc1-c1ncc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)cn1,CQYMGDGCTKHFMN-UHFFFAOYSA-N
rxn:4:226325:188744,COc1cc(-c2ccc(C(C)(C)C#N)cc2F)ccc1C=C[N+](=O)[O-],ILWYBGHGKRIOAL-UHFFFAOYSA-N
rxn:4:228309:185754,COc1cc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)cc(C#N)n1,IEVKMYOSFPQZBE-UHFFFAOYSA-N
rxn:4:228577:185754,CC#Cc1cncc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)c1,KHEAUXVUINAPNE-UHFFFAOYSA-N
rxn:4:176345:223240,C#Cc1cc(OC(F)(F)F)ccc1-c1ccc(C2CCNC2)nc1,WANOGXIQAHZUNU-UHFFFAOYSA-N
rxn:4:176376:223242,FC(F)(F)COc1ccc(-c2ccnc(C3CCNC3)c2)cc1,RRQCZJPAYRTBER-UHFFFAOYSA-N
rxn:4:176463:223307,COc1cc(OC(F)F)ccc1-c1ccc2c(c1)CCNC2,PNAUSMDNODOQJZ-UHFFFAOYSA-N
rxn:4:178647:223200,FC(F)(F)Sc1cccc(-c2ccc(C3CCNC3)cc2)c1,KNMRGRUOKACMJJ-UHFFFAOYSA-N
rxn:4:178768:223200,O=C(c1c(Cl)ccc(-c2ccc(C3CCNC3)cc2)c1F)C(F)F,KETMZDWBVCOXRD-UHFFFAOYSA-N
rxn:4:181039:223312,Fc1cc(C(F)(F)F)cc(F)c1-c1ccc(C2CNC2)cc1,FXVMYATZMGIIBN-UHFFFAOYSA-N
rxn:4:189071:228464,FC(F)Oc1cncc(-c2ccc(OCC3CCC3)nc2)c1,RJRZCFQHAIPQCB-UHFFFAOYSA-N
rxn:4:189454:226814,COc1c(F)cc(C(=O)N2CCC2)cc1-c1cnc(-c2ccco2)nc1Cl,HENDEQMJCNYIMD-UHFFFAOYSA-N
rxn:4:191799:223307,COc1cc([N+](=O)[O-])c(F)cc1-c1ccc2c(c1)CCNC2,GENMNAXECVVQHR-UHFFFAOYSA-N
rxn:4:191799:223312,COc1cc([N+](=O)[O-])c(F)cc1-c1ccc(C2CNC2)cc1,JELSPZDPWPMLHE-UHFFFAOYSA-N
rxn:4:192597:222959,Cc1cc(-c2ccc(N(C)C)c(C(F)(F)F)c2)ccc1C1CCNCC1,XYGICFJGNGSEKB-UHFFFAOYSA-N
rxn:4:193007:224386,CC(C)c1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)cc(S(N)(=O)=O)c1,MIBSVNIIRKIJKQ-UHFFFAOYSA-N
rxn:4:195074:226382,Fc1c(N=C=S)cccc1-c1cnc(C2CCCCC2)nc1,TYQLWKXHGRTOTP-UHFFFAOYSA-N
rxn:4:195083:225677,O=[N+]([O-])c1cc(F)cc(-c2ccc(C3CCCCC3)nc2F)c1,BQCYUXRWWRLXAI-UHFFFAOYSA-N
rxn:4:195150:225923,Fc1cc(N=C=S)cc(F)c1-c1cnc(OC2CCCC2)nc1Cl,UEDFEDBNPRXULL-UHFFFAOYSA-N
rxn:4:195151:225881,Fc1nc(C2CCOCC2)ccc1-c1ccc(N=C=S)c(F)c1F,IJMMMFDMUZJTHH-UHFFFAOYSA-N
rxn:4:195643:227126,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCOC3)cc2)c1F,JSFBSJXMUYDJLE-UHFFFAOYSA-N
rxn:4:195704:225300,Cc1c(F)c(-c2ccc(OC3CCOCC3)nc2F)cc([N+](=O)[O-])c1F,CWXBUPKFKNZDLH-UHFFFAOYSA-N
rxn:4:195713:224331,NS(=O)(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)cc1Cl,WYUJETACBNJDQN-UHFFFAOYSA-N
rxn:4:196673:227769,COc1ncc([N+](=O)[O-])cc1-c1ccc(C2CCCC2)nc1F,XEVVHGFAKCBBIB-UHFFFAOYSA-N
rxn:4:196972:227793,O=[N+]([O-])c1cc(-c2ccc(C3CCCCC3)nc2F)c(F)cc1Cl,UTSLKTXGLBBAIX-UHFFFAOYSA-N
rxn:4:197263:222405,O=C1NC(=O)C(c2cccc(-c3cnc4cc(C(F)(F)F)ccc4c3)c2)N1,BJQUDKNMXUQEGK-UHFFFAOYSA-N
rxn:4:198845:222925,FC(F)(F)c1cc(-c2cc3c(nc2Cl)CCC3)ccc1C1CNC1,XHDRZGOZRRCTRT-UHFFFAOYSA-N
rxn:4:202859:223200,FC(F)(F)COc1ccc(-c2ccc(C3CCNC3)cc2)nn1,WGZGJMAIPOXHPC-UHFFFAOYSA-N
rxn:4:203146:227107,Cc1cc(-c2cnc(OCC3CCC3)cn2)c(F)c(C2CC2)c1,AAPUZTZRSDVYGP-UHFFFAOYSA-N
rxn:4:203146:228101,N#Cc1cc(C#N)cc(-c2cnc(OCC3CCC3)cn2)c1,JYNKEFUZWQSIAS-UHFFFAOYSA-N
rxn:4:203190:223396,FC1(F)CC(COc2ncc(-c3ccc4c(c3)NCC4)cn2)C1,WODSXMYQIUBLFZ-UHFFFAOYSA-N
rxn:4:205022:226438,N#Cc1cc(-c2cnc(C3CCCC3)cc2F)cc([N+](=O)[O-])c1,ILZQTSJGBDOSQY-UHFFFAOYSA-N
rxn:4:206027:228218,Fc1cnc(C2CC2)cc1-c1cnc(OC2CCCC2)cn1,IGVRFRBORVADRE-UHFFFAOYSA-N
rxn:4:208261:222456,C#Cc1ncc(-c2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)c2)c(C)n1,ZUSJBGRAIASURV-UHFFFAOYSA-N
rxn:4:209620:226340,N#Cc1cc(-c2cnc(C3CCCCO3)cn2)c(Cl)c(C2CC2)c1,OYIOGERFGFQIBJ-UHFFFAOYSA-N
rxn:4:209970:224705,CC1CCN(c2ccc(-c3cc([N+](=O)[O-])c4cc[nH]c4c3)c(F)c2F)CC1,WTNQTUDFSYRETN-UHFFFAOYSA-N
rxn:4:211526:222803,FC(F)(F)c1cc(-c2ccc(Cl)c3ccnn23)ccc1C1CCNC1,WOSHYLGUKPMHKF-UHFFFAOYSA-N
rxn:4:211753:222803,Cc1nc2ncc(-c3ccc(C4CCNC4)c(C(F)(F)F)c3)cc2s1,AMAZJQAACCFMDY-UHFFFAOYSA-N
rxn:4:180528:223241,c1cc(-c2cncc(C3CCNC3)c2)ccc1OC1CCC2(CC1)OCCO2,AGRFXESYTWGMIJ-UHFFFAOYSA-N
rxn:4:181020:223240,Fc1cc(C(F)(F)F)c(Cl)cc1-c1ccc(C2CCNC2)nc1,VFIMXNCDCHJSBG-UHFFFAOYSA-N
rxn:4:181523:226432,CC(=O)c1cc(C)cc(-c2ccc(C3CCCC3)nc2F)c1,CFSUIAAZRSVNKN-UHFFFAOYSA-N
rxn:4:181705:223200,FC1CC(c2cccc(-c3ccc(C4CCNC4)cc3)c2)C1,MQOQJHXEFOLGIQ-UHFFFAOYSA-N
rxn:4:181867:223312,C[Si](C)(C)c1ccc(-c2ccc(C3CNC3)cc2)c(F)c1F,FKGHLICGIUHAPT-UHFFFAOYSA-N
rxn:4:182743:223145,O=C1CCC(c2ccc(-c3cc4c(cc3F)OCC4)cc2)N1,RSKAFQNDXVMZBF-UHFFFAOYSA-N
rxn:4:183319:223200,c1cc(C2CCNC2)ccc1-c1ccc2c(c1)C1CCC2C1,BWHBPTKUKYAURQ-UHFFFAOYSA-N
rxn:4:185715:223312,FC(F)(F)CCOc1ccc(-c2ccc(C3CNC3)cc2)nc1,VJZWNZQPOOXMQX-UHFFFAOYSA-N
rxn:4:188128:223240,FC(F)(F)OCc1ccc(-c2ccc(C3CCNC3)nc2)nc1,VUHAUEXAMGERKF-UHFFFAOYSA-N
rxn:4:188744:228456,COc1cc(-c2cnc(SC)nc2OC)ccc1C=C[N+](=O)[O-],QOYVNZBZWOBECQ-UHFFFAOYSA-N
rxn:4:189071:228224,Cc1cc(C#N)cc(-c2ccc(OCC3CCC3)nc2)c1Cl,HUBHALMZQPNHHI-UHFFFAOYSA-N
rxn:4:189202:222588,OC1CCN(CCOc2ccc(-c3ccc(-c4ccc(OC(F)(F)F)cc4)nc3)cc2F)CC1,GNSQEKZEQALHSJ-UHFFFAOYSA-N
rxn:4:192812:225900,CN(C)Cc1ccc([N+](=O)[O-])cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cn1,WVULZDNAHYGKBZ-UHFFFAOYSA-N
rxn:4:192817:222405,O=C1NC(=O)C(c2cccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c2)N1,SGRPCHUYTNYBFY-UHFFFAOYSA-N
rxn:4:195062:225683,Cc1nc(C2CCCOC2)ccc1-c1ccc(N=C=S)cc1Cl,JXQPINVLEPWRSU-UHFFFAOYSA-N
rxn:4:195066:225923,Fc1cc(N=C=S)ccc1-c1cnc(OC2CCCC2)nc1Cl,DAWHGYNUYXDRHL-UHFFFAOYSA-N
rxn:4:195087:226675,O=[N+]([O-])c1ccc(Cl)c(-c2cnc(C3CCCC3)nc2Cl)c1,OVPQRYIMCMYVIC-UHFFFAOYSA-N
rxn:4:195101:222925,FC(F)c1cnc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c(Cl)c1,WZYWTADSSIQIST-UHFFFAOYSA-N
rxn:4:195157:225674,O=[N+]([O-])c1cc(-c2cnc(C3CCCCC3)cc2F)cc(Cl)c1F,GCCXWUQTQJPRSJ-UHFFFAOYSA-N
rxn:4:195172:227432,Cc1nc(C2COC2)ccc1-c1cc(F)c(Cl)c([N+](=O)[O-])c1,XKYGFHSRCULGLM-UHFFFAOYSA-N
rxn:4:195816:226438,COc1ncc(-c2cnc(C3CCCC3)cc2F)c(C)c1Cl,RCNVAHLKUWKGJG-UHFFFAOYSA-N
rxn:4:202856:223312,FC(F)(F)COc1cnc(-c2ccc(C3CNC3)cc2)cn1,KTWWWLFBDAHRGQ-UHFFFAOYSA-N
rxn:4:203100:226336,CCCOc1ncc(-c2cc(C#N)c(C3CC3)cc2Cl)c(C)n1,ZALZMGDCQMQMPJ-UHFFFAOYSA-N
rxn:4:203190:228227,CC(C)c1ccc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(F)n1,HOBJDJWYKWJIGW-UHFFFAOYSA-N
rxn:4:204989:225802,N#Cc1cc(-c2ccc(OC3CCCC3)nc2F)cc(C#N)c1F,NBYNFRYVFDRFHQ-UHFFFAOYSA-N
rxn:4:205064:222803,N#Cc1nc(C(F)(F)F)ccc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,INSZARPCORITNZ-UHFFFAOYSA-N
rxn:4:205988:223002,Fc1cc(C2CCNCC2)ccc1-c1ncc(-c2cccc(C(F)(F)F)c2)cn1,DXZZTHJURCGXKU-UHFFFAOYSA-N
rxn:4:206027:228390,COc1cc(-c2cnc(OC3CCCC3)cn2)c(F)cc1Cl,FJDFJUMJECUPOH-UHFFFAOYSA-N
rxn:4:209749:227764,CN1CCCC1c1cncc(-c2cc(F)c(C(F)F)c(F)c2)c1,IBYQKCZHWOOZSE-UHFFFAOYSA-N
rxn:4:209760:228214,Fc1cc(C2CC2)ncc1-c1cnc(C2CCCCC2)nc1Cl,LCJKHPVYCTXMOJ-UHFFFAOYSA-N
rxn:4:178664:223000,Fc1cc(-c2ccc(OC(F)F)c(F)c2Cl)ccc1C1CCCNC1,WNAFACMTXJSZDO-UHFFFAOYSA-N
rxn:4:179129:223312,COc1cc(C(F)(F)F)c(F)cc1-c1ccc(C2CNC2)cc1,PNINATNPJSIKHB-UHFFFAOYSA-N
rxn:4:181060:223002,Fc1cc(C2CCNCC2)ccc1-c1cc(C2CC2)co1,RGPKCTFJJMVVTL-UHFFFAOYSA-N
rxn:4:181890:223312,C1=C(c2ccc(-c3ccc(C4CNC4)cc3)cc2)CCOC1,ITZVNQWMJLENMN-UHFFFAOYSA-N
rxn:4:183241:224390,CC1(C)CCC(=O)c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc21,YBQGZWLMZJHKST-UHFFFAOYSA-N
rxn:4:190371:227111,Cc1cc(C2CC2)cc(Cl)c1-c1ccc(C2(CN3CCCCC3)CC2)cc1,ZBCGCPHUSOUVEH-UHFFFAOYSA-N
rxn:4:191565:225852,COc1cc(F)c(-c2cnc(C3CCCCC3)nc2Cl)cc1C#N,GMVNBAGILNFCCM-UHFFFAOYSA-N
rxn:4:193759:225835,CC1CCCCN1C(=O)c1ccc(F)c(-c2cnc(-c3ccc(F)cc3)nc2)c1,AFUALHFEDDZLMP-UHFFFAOYSA-N
rxn:4:195008:225683,Cc1nc(C2CCCOC2)ccc1-c1c(F)c(F)cc(C#N)c1F,JVDBDWZOZPCBMF-UHFFFAOYSA-N
rxn:4:195078:226675,O=[N+]([O-])c1cc(Cl)cc(-c2cnc(C3CCCC3)nc2Cl)c1,PNNBAZXFDDREJY-UHFFFAOYSA-N
rxn:4:195291:222803,COc1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cn1,FSAZGJWUSJWBHA-UHFFFAOYSA-N
rxn:4:195632:226675,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCC3)nc2Cl)c1Cl,GFAIJQMOBBXITK-UHFFFAOYSA-N
rxn:4:195643:226675,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCC3)nc2Cl)c1F,SAZJKDAHSPQTKW-UHFFFAOYSA-N
rxn:4:196477:222807,O=C(NC1CC1)c1cc(-c2ccc(-c3ccc(F)c(F)c3)nc2)cc([N+](=O)[O-])c1,NVZSPBBZERPZAP-UHFFFAOYSA-N
rxn:4:196526:227787,O=[N+]([O-])c1cc(-c2ccc(C3CCOC3)nc2F)cc(Cl)c1F,DHCZDISBUVWEAH-UHFFFAOYSA-N
rxn:4:198288:222511,Cc1c(-c2cc(C(=O)NC3CCCCC3)cc([N+](=O)[O-])c2)cnc(F)c1Cl,DERYSMKANZJANA-UHFFFAOYSA-N
rxn:4:198560:222803,Fc1c(F)c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c2[nH]ccc2c1F,JJGQYDNYNCPAOD-UHFFFAOYSA-N
rxn:4:202306:223760,CCN1CCN(Cc2cc(-c3cc(OC)c(OCc4ccccc4)cc3OC)cc(C(C)(C)C)c2)CC1,PNLVIZHISYOTGL-UHFFFAOYSA-N
rxn:4:202857:223200,FC(F)(F)COc1cnc(-c2ccc(C3CCNC3)cc2)nc1,FIJYMKUJTXOTSK-UHFFFAOYSA-N
rxn:4:202857:223311,FC(F)(F)COc1cnc(-c2cccc(C3CNC3)c2)nc1,AOYQGESSSWBWLD-UHFFFAOYSA-N
rxn:4:202857:223312,FC(F)(F)COc1cnc(-c2ccc(C3CNC3)cc2)nc1,NFBRFTPLKVUMBN-UHFFFAOYSA-N
rxn:4:202951:225677,COc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCCC3)nc2F)c1C#N,FOHLPUXKMKBVKE-UHFFFAOYSA-N
rxn:4:202978:227742,O=C([O-])[CH+]C=Cc1ncc(-c2ccc(C(F)(F)F)cc2Cl)cn1,PVHUFIWIECIKST-UHFFFAOYSA-N
rxn:4:202978:227752,O=C([O-])[CH+]C=Cc1ncc(-c2ccc(C(F)(F)F)cc2F)cn1,RWDVVPMFEGCURC-UHFFFAOYSA-N
rxn:4:203190:223200,FC1(F)CC(COc2ncc(-c3ccc(C4CCNC4)cc3)cn2)C1,KYXXRCSZXDTEDM-UHFFFAOYSA-N
rxn:4:205264:223989,Cc1cc([N+](=O)[O-])cc(-c2cncc(-c3ccc(OC(F)(F)F)cc3)c2)c1C#N,PJQMCMJDYHEBTM-UHFFFAOYSA-N
rxn:4:208339:222998,Fc1cc(-c2cnc(S(F)(F)(F)(F)F)nc2)cc(C2CCCNC2)c1,YWHNWWHBWZFSHS-UHFFFAOYSA-N
rxn:4:208339:223065,Fc1cc(N2CCNCC2)ccc1-c1cnc(S(F)(F)(F)(F)F)nc1,ILNROVJQCDSDLQ-UHFFFAOYSA-N
rxn:4:208339:223141,FS(F)(F)(F)(F)c1ncc(-c2cncc(C3CCNCC3)c2)cn1,MELHFOFYJWIXOH-UHFFFAOYSA-N
rxn:4:209963:225318,O=[N+]([O-])c1cc(-c2c(F)cc(N3CCOCC3)cc2F)c2[nH]ccc2c1,WBRPORHOEAYAPQ-UHFFFAOYSA-N
rxn:4:217242:225201,N#Cc1cc(-c2ccc(OC3CCCC3)c(F)c2F)nc2[nH]ccc12,CXIAECXQGYSJOF-UHFFFAOYSA-N
rxn:4:224755:192843,O=C(c1ccc(F)c(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c1)N1CCOCC1,ICEHGJUPWXUFAZ-UHFFFAOYSA-N
rxn:4:178746:223199,FC(F)=C(F)Oc1ccc(-c2cccc(C3CCNC3)c2)cc1,CFVGDNPKGFLRRM-UHFFFAOYSA-N
rxn:4:178746:223241,FC(F)=C(F)Oc1ccc(-c2cncc(C3CCNC3)c2)cc1,YYTGRWVVYIERGJ-UHFFFAOYSA-N
rxn:4:181008:223062,Fc1cc(C2CCNCC2)ncc1-c1ccc(C(F)F)c(F)c1F,YGGKGLZXIKEJSV-UHFFFAOYSA-N
rxn:4:181259:223170,FS(F)(F)(F)(F)c1ccc(-c2cnc(C3CCCNC3)nc2)cc1,TYFXQJGMOSRCPK-UHFFFAOYSA-N
rxn:4:189937:224013,COc1cc(C(=O)N2CCOCC2)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,WBOVSQOFGYABBT-UHFFFAOYSA-N
rxn:4:191830:223312,COc1cc(C(F)(F)F)ncc1-c1ccc(C2CNC2)cc1,NSTXDXRNMCVPIG-UHFFFAOYSA-N
rxn:4:192167:225674,CCc1ncc(-c2cnc(C3CCCCC3)cc2F)cc1OC,AWBQYOXTLHKZON-UHFFFAOYSA-N
rxn:4:195071:226446,Cc1nc(C2CCOC2)ccc1-c1cc(F)cc(N=C=S)c1,RCUUPQHQOQVUQA-UHFFFAOYSA-N
rxn:4:195076:226675,O=[N+]([O-])c1cc(-c2cnc(C3CCCC3)nc2Cl)ccc1Cl,UGBZINXPOYUEGL-UHFFFAOYSA-N
rxn:4:195124:223137,Fc1nc(-c2cncc(C3CCCNC3)c2)ccc1C(F)F,OGSYUONUMVYHES-UHFFFAOYSA-N
rxn:4:195144:222925,Fc1cc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cnc1C(F)F,ZTEWBIMWXRTEOS-UHFFFAOYSA-N
rxn:4:195157:226675,O=[N+]([O-])c1cc(-c2cnc(C3CCCC3)nc2Cl)cc(Cl)c1F,PVWCGORMRRUOST-UHFFFAOYSA-N
rxn:4:195163:223199,O=[N+]([O-])c1c(-c2cccc(C3CCNC3)c2)ccc(Cl)c1F,NKJVTKSHIZQTEI-UHFFFAOYSA-N
rxn:4:195299:225802,COc1cc(-c2ccc(OC3CCCC3)nc2F)cnc1Cl,VHKIOCQXMBKTMI-UHFFFAOYSA-N
rxn:4:195547:225677,Cc1cc(-c2ccc(C3CCCCC3)nc2F)cc([N+](=O)[O-])c1,PBLSATCVHAXCJH-UHFFFAOYSA-N
rxn:4:195600:227432,Cc1cc(N=C=S)c(F)cc1-c1ccc(C2COC2)nc1C,SIYAWGDHRJAUNM-UHFFFAOYSA-N
rxn:4:196972:225871,O=C1C=CC(=O)N1c1cccc(-c2ccc(C3CCCCC3)nc2F)c1,RBCQHFUGERZNGW-UHFFFAOYSA-N
rxn:4:202860:223312,FC(F)(F)COc1ncc(-c2ccc(C3CNC3)cc2)cn1,NWSBWYKGPRMOIM-UHFFFAOYSA-N
rxn:4:202978:227745,O=C([O-])[CH+]C=Cc1ncc(-c2ccc(C(F)(F)F)c(F)c2)cn1,CVMNJJRYVGQRPD-UHFFFAOYSA-N
rxn:4:202978:227764,O=C([O-])[CH+]C=Cc1ncc(-c2cc(F)c(C(F)F)c(F)c2)cn1,IMVATZKBFXLQJN-UHFFFAOYSA-N
rxn:4:203146:228414,COc1cc(-c2cnc(OCC3CCC3)cn2)cc(Cl)c1F,KAKYMWOEALNGPV-UHFFFAOYSA-N
rxn:4:203190:223243,COc1cc2cn[nH]c2cc1-c1cnc(OCC2CC(F)(F)C2)nc1,XIVGSNMXORWYTJ-UHFFFAOYSA-N
rxn:4:205981:226155,CC(=O)c1cc(-c2cnc(-c3ccccc3C(F)(F)F)cn2)cc(C2CC2)c1,BCOGLJCRYPHIJH-UHFFFAOYSA-N
rxn:4:206006:222405,O=C1NC(=O)C(c2cccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)c2)N1,BGQKLGBJMBIENX-UHFFFAOYSA-N
rxn:4:208261:222655,C#Cc1ncc(-c2ccc(C(=O)NC3CCCCC3)c(Cl)c2)c(C)n1,OJTGODPVYYRQGN-UHFFFAOYSA-N
rxn:4:209633:227793,O=[N+]([O-])c1cc(-c2cnc(C3CCOCC3)nc2Cl)c(F)cc1Cl,JYSYBMIJNGWFEH-UHFFFAOYSA-N
rxn:4:209633:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cnc(C3CCOCC3)nc2Cl)c1,AANJAYUVGKWCMX-UHFFFAOYSA-N
rxn:4:209756:227769,COc1ncc([N+](=O)[O-])cc1-c1cnc(C2CCCC2)nc1C,GELJSDXWOAOOAK-UHFFFAOYSA-N
rxn:4:211233:222803,Cc1nc(F)ncc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,MCQAFASDSZKJAR-UHFFFAOYSA-N
rxn:4:217329:224705,CC1CCN(c2ccc(-c3cc([N+](=O)[O-])c4cc[nH]c4n3)c(F)c2F)CC1,PBYYZYVGIVAJNY-UHFFFAOYSA-N
rxn:4:224331:186930,COc1ccc(CN(C)C(C)C)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,VTXIIFNFUFYQCL-UHFFFAOYSA-N
rxn:4:178747:223241,FC(F)=C(F)Oc1cccc(-c2cncc(C3CCNC3)c2)c1,VKPVTEFOOGPAPF-UHFFFAOYSA-N
rxn:4:178748:222846,N#Cc1ccc(C2CCCNC2)cc1-c1ccc(C#CC(F)(F)F)cc1,TXZQNHBSGNVPDQ-UHFFFAOYSA-N
rxn:4:178792:226572,C#Cc1cc(-c2cnc(OC3CCCC3)nc2)ccc1OC,VDDGGFHGJGQQDQ-UHFFFAOYSA-N
rxn:4:186807:224013,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1)N1CCOCC1,LPELJFKYLBPZMX-UHFFFAOYSA-N
rxn:4:188195:223241,FC(F)(F)C(F)(F)Oc1ccc(-c2cncc(C3CCNC3)c2)nc1,TYFIBFZSPZXPHL-UHFFFAOYSA-N
rxn:4:188709:227283,N#Cc1cc(-c2ccc(OCC3CC3)nc2)cc(C2CC2)n1,MEJNXMHLOHIJCT-UHFFFAOYSA-N
rxn:4:188744:227787,COc1cc(-c2cc(Cl)c(F)c([N+](=O)[O-])c2)ccc1C=C[N+](=O)[O-],HDSZFHCGTQWTQG-UHFFFAOYSA-N
rxn:4:189865:226822,COc1c(Cl)cc(C(=O)N2CCC(F)(F)C2)cc1-c1cnc(-c2cccs2)nc1Cl,MYHCSMXSUQRCFC-UHFFFAOYSA-N
rxn:4:191828:223200,COc1nc(C(F)(F)F)ccc1-c1ccc(C2CCNC2)cc1,VLXLWZFWTLIGGB-UHFFFAOYSA-N
rxn:4:192119:226432,Cc1cc(C(F)(F)F)c(-c2ccc(C3CCCC3)nc2F)cc1[N+](=O)[O-],ICCVEECCJGRGPY-UHFFFAOYSA-N
rxn:4:192510:224014,CC(=O)c1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)cc(C2CC2)n1,MOYSKRUPWMDWDJ-UHFFFAOYSA-N
rxn:4:193070:225314,Cc1ccc(C(=O)N2CC(F)C2)cc1-c1cnc(-c2ccc(F)cc2)nc1Cl,SFEUEXYEWJPJGK-UHFFFAOYSA-N
rxn:4:193683:224013,C[C@H]1COCCN1Cc1ccc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,SHTYOTRAGPMUNU-AWEZNQCLSA-N
rxn:4:195148:222985,Cc1nc(C2CCCNC2)ccc1-c1cc(F)c(N=C=S)c(F)c1,XVCFBVNKPHUEGU-UHFFFAOYSA-N
rxn:4:195172:223200,O=[N+]([O-])c1cc(-c2ccc(C3CCNC3)cc2)cc(F)c1Cl,IZLAKUNZYCERAN-UHFFFAOYSA-N
rxn:4:195184:222925,O=[N+]([O-])c1cc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cc(F)c1F,HTJNNRYIXKYNJX-UHFFFAOYSA-N
rxn:4:196526:227793,O=[N+]([O-])c1cc(-c2ccc(C3CCOC3)nc2F)c(F)cc1Cl,ZGEMCEABGGEHJR-UHFFFAOYSA-N
rxn:4:196665:227682,N#Cc1cc(-c2cncc(C3CCCC3)c2)cc([N+](=O)[O-])c1,NRVGFZXPBQNQBF-UHFFFAOYSA-N
rxn:4:196972:228465,COC(=O)c1sc(-c2ccc(C3CCCCC3)nc2F)cc1Cl,HWSSAXVCRXWXCW-UHFFFAOYSA-N
rxn:4:202856:223311,FC(F)(F)COc1cnc(-c2cccc(C3CNC3)c2)cn1,IICJHHZPFOAPFA-UHFFFAOYSA-N
rxn:4:202859:223311,FC(F)(F)COc1ccc(-c2cccc(C3CNC3)c2)nn1,RBUWOEBYSVFYHR-UHFFFAOYSA-N
rxn:4:202859:227972,FC(F)(F)COc1ccc(-c2cncc(C3CCC3)c2)nn1,RFYFZOSDOLSMOA-UHFFFAOYSA-N
rxn:4:202951:225802,COc1cc([N+](=O)[O-])cc(-c2ccc(OC3CCCC3)nc2F)c1C#N,HUVYYCMFWNAELY-UHFFFAOYSA-N
rxn:4:202978:227723,O=C([O-])[CH+]C=Cc1ncc(-c2ccc(OC(F)F)c(Cl)c2)cn1,MQYYQTAOWXOLGC-UHFFFAOYSA-N
rxn:4:203006:227545,CCOc1ccc(F)c(-c2cnc(OCC3CC3)cn2)c1F,PCPQKVDTCXHGID-UHFFFAOYSA-N
rxn:4:205242:226318,CN(C)c1cc(-c2cnc(OC3CC3)nc2)cc(C2CC2)n1,XELLAQAFKUPUFU-UHFFFAOYSA-N
rxn:4:205264:226590,Cc1cc([N+](=O)[O-])cc(-c2ccc(OC3CCOC3)nc2)c1C#N,WGZPDTJGWFAQKL-UHFFFAOYSA-N
rxn:4:205264:227370,Cc1cc([N+](=O)[O-])cc(-c2ccc(OC3CC3)c(F)c2)c1C#N,HZDMGUDCFYAGKL-UHFFFAOYSA-N
rxn:4:205843:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(-c2nc(C(F)(F)F)c[nH]2)cc1Cl,QDCVIWICHJQWDO-UHFFFAOYSA-N
rxn:4:205980:222982,O[C@@H]1CCN(Cc2ccc(-c3cnc(-c4cccc(C(F)(F)F)c4)cn3)cc2)C1,OBUZQCDAMZQGOG-LJQANCHMSA-N
rxn:4:209629:225573,COC(=O)c1cc(-c2cnc(C3CCCOC3)nc2)cc(C2CC2)c1,IUDFKPHPMDOJBS-UHFFFAOYSA-N
rxn:4:211642:222803,Fc1cc2c(Cl)n[nH]c2cc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,WKJIKADJKUIQHJ-UHFFFAOYSA-N
rxn:4:217319:225318,O=[N+]([O-])c1cc(-c2c(F)cc(N3CCOCC3)cc2F)cc2[nH]ncc12,SSXLWLVQVIDBCL-UHFFFAOYSA-N
rxn:4:176333:223241,C#CCOc1ccc(-c2cncc(C3CCNC3)c2)c(F)c1,QNDPQCIHEMCBNK-UHFFFAOYSA-N
rxn:4:176402:223240,Fc1ccc(OCC(F)(F)F)cc1-c1ccc(C2CCNC2)nc1,JGJDNJXRKFFHFY-UHFFFAOYSA-N
rxn:4:179099:223312,COc1cc(C(F)(F)F)ccc1-c1ccc(C2CNC2)cc1,FECPYQXWKBMROX-UHFFFAOYSA-N
rxn:4:179165:227227,Clc1cc(CC2CO2)ccc1-c1ccc(OCC2CC2)nc1,ZVCJVPMOVLUTCP-UHFFFAOYSA-N
rxn:4:180019:223312,FC(F)(F)C1(c2ccc(-c3ccc(C4CNC4)cc3)cc2)CCC1,HOFVYJPDUZJYRD-UHFFFAOYSA-N
rxn:4:181624:223312,Clc1cc(-c2ccc(C3CNC3)cc2)ccc1C1OCCO1,FCAGVPOZJJBWIX-UHFFFAOYSA-N
rxn:4:184855:224390,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1OCCCN(C)C,TUNCWRJZCADZTD-UHFFFAOYSA-N
rxn:4:186821:225314,O=C(c1cc(OC(F)(F)F)cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCOCC1,XLRPTSASLQRTLH-UHFFFAOYSA-N
rxn:4:188129:223241,FC(F)(F)COc1ccc(-c2cncc(C3CCNC3)c2)nc1,JRVDVIQQSNWDQY-UHFFFAOYSA-N
rxn:4:188165:223311,O=[N+]([O-])c1ccc(-c2cccc(C3CNC3)c2)c(OC(F)(F)F)c1,LTMRNQQFMSBGTC-UHFFFAOYSA-N
rxn:4:188170:223312,O=[N+]([O-])c1cc(OC(F)F)c(F)c(-c2ccc(C3CNC3)cc2)c1,MKUCKCHPQWNKRY-UHFFFAOYSA-N
rxn:4:188723:224008,O=C(c1cc(-c2cnc(F)c(OCC3CC3)c2)cc([N+](=O)[O-])c1)N1CCOCC1,YZEFNIXFPPGIBF-UHFFFAOYSA-N
rxn:4:190231:225839,COc1c(Cl)cc(C(=O)N2CCOC(C)C2)cc1-c1cnc(-c2cccc(F)c2)nc1,KOJKSMXKVUUJPE-UHFFFAOYSA-N
rxn:4:192843:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,FCUPHSYRVCUEDW-UHFFFAOYSA-N
rxn:4:193076:226155,CC(=O)c1cc(-c2cnc(OC3CCOCC3)c(F)c2)cc(C2CC2)c1,GFHOLMDMSIVOGR-UHFFFAOYSA-N
rxn:4:195066:226276,COc1ccc(-c2ccc(N=C=S)cc2F)cc1CN(C)C,XLIZUVSMRXKCNP-UHFFFAOYSA-N
rxn:4:195150:225683,Cc1nc(C2CCCOC2)ccc1-c1c(F)cc(N=C=S)cc1F,KAQZPWZTGDTGOL-UHFFFAOYSA-N
rxn:4:195161:225220,CC1CCCCN1c1ncc(-c2cc([N+](=O)[O-])cc(Cl)c2F)cc1Cl,JOPBQXZTOCLVBT-UHFFFAOYSA-N
rxn:4:195195:222925,FC(F)(F)c1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c(Cl)n1,FTVIYUKXSNUDTP-UHFFFAOYSA-N
rxn:4:196866:228101,N#Cc1cc(C#N)cc(-c2ccc(C3CCCOC3)nc2F)c1,YLKWFKJDPPREDH-UHFFFAOYSA-N
rxn:4:198288:223004,Cc1c(-c2ccc(C3CCNCC3)c(F)c2)cnc(F)c1Cl,VGZQOVVRMPPQNN-UHFFFAOYSA-N
rxn:4:201294:228207,N#Cc1cc(-c2cc(C3CC3)cnc2F)cnc1OCC1CC1,YJPZRSIPHKEUHM-UHFFFAOYSA-N
rxn:4:202951:226323,COc1cc([N+](=O)[O-])cc(-c2ccc(OC3CCCC3)nc2)c1C#N,COZYIUUUINBLFP-UHFFFAOYSA-N
rxn:4:202978:227751,O=C([O-])[CH+]C=Cc1ncc(-c2ccc(C(F)(F)F)c(Cl)c2)cn1,HEZNDTKYBDCIES-UHFFFAOYSA-N
rxn:4:203242:222892,COc1cc(N2CCNCC2)ccc1-c1cnc(-c2ccc(OC(F)(F)F)cc2)cn1,UCRQPEKJTNAKSE-UHFFFAOYSA-N
rxn:4:205037:225677,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(C2CCCCC2)nc1F,LOIYKVTUWKRGCK-UHFFFAOYSA-N
rxn:4:206005:222982,O[C@@H]1CCN(Cc2ccc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3Cl)cc2)C1,UEAKTVYCRFMYNY-GOSISDBHSA-N
rxn:4:206012:225871,O=C1C=CC(=O)N1c1cccc(-c2cc(-c3ccccc3C(F)(F)F)nc(Cl)n2)c1,LZLRZWXNYFZEJI-UHFFFAOYSA-N
rxn:4:208162:225684,Cc1nc(C2CCOCC2)ccc1-c1cc([N+](=O)[O-])cnc1F,GSJIETOQKRLAJP-UHFFFAOYSA-N
rxn:4:216436:222803,Cc1cnc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(C#N)n1,QUIRNGCMNWROIX-UHFFFAOYSA-N
rxn:4:217253:225199,N#Cc1n[nH]c2c(-c3cc(F)c(OC4CCCC4)c(F)c3)cccc12,XEPBYQHFTBZULU-UHFFFAOYSA-N
rxn:4:217319:225881,O=[N+]([O-])c1cc(-c2ccc(C3CCOCC3)nc2F)cc2[nH]ncc12,NAXXLQFZEAIFDJ-UHFFFAOYSA-N
rxn:4:224331:186668,COc1ccc(CCN(C)C)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,PIVXGKVCRLFFBK-UHFFFAOYSA-N
rxn:4:178702:223241,Fc1cc(OC(F)(F)F)cc(F)c1-c1cncc(C2CCNC2)c1,AETBZANIBDWXBL-UHFFFAOYSA-N
rxn:4:179424:226382,COc1cc(F)c(C(C)=O)cc1-c1cnc(C2CCCCC2)nc1,PKLQILGSBVSLHN-UHFFFAOYSA-N
rxn:4:181259:223184,FS(F)(F)(F)(F)c1ccc(-c2cnc(N3CCNCC3)nc2)cc1,CNLMKXOQMHBFPY-UHFFFAOYSA-N
rxn:4:185754:225836,Fc1ccccc1-c1ncc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)cn1,IJHZWXPGQIDGBF-UHFFFAOYSA-N
rxn:4:187072:225315,CCOc1cc(C(=O)N2CCOCC2)ccc1-c1cnc(-c2ccccc2F)nc1Cl,WMCKMZVEBRVKCQ-UHFFFAOYSA-N
rxn:4:188113:223241,FC(F)COc1ccc(-c2cncc(C3CCNC3)c2)nc1,PAFYMQQNZGXZTH-UHFFFAOYSA-N
rxn:4:189924:224014,COc1ccc(C(=O)N2CCOCC2)cc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1Cl,USWOTMLLVUZFJT-UHFFFAOYSA-N
rxn:4:191472:226432,COc1ccc(C#N)cc1-c1ccc(C2CCCC2)nc1F,SYZOCNBTELTYDR-UHFFFAOYSA-N
rxn:4:193119:225314,Cc1cc(C(=O)N2CC(F)(F)C2)ccc1-c1cnc(-c2ccc(F)cc2)nc1Cl,LNTLYGVVKVLCIL-UHFFFAOYSA-N
rxn:4:193285:224348,O=C(c1cc(F)c(F)c(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)c1)N1CCOCC1,FLCDIUPUDAYAOW-UHFFFAOYSA-N
rxn:4:195045:223004,Fc1cc(-c2cc(C(F)F)ccn2)ccc1C1CCNCC1,DWVZYCMLUNTTTE-UHFFFAOYSA-N
rxn:4:195076:222925,O=[N+]([O-])c1cc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)ccc1Cl,JAMLODADMHUMLG-UHFFFAOYSA-N
rxn:4:195150:223109,CC(NC1CC1)c1ccc(-c2c(F)cc(N=C=S)cc2F)cc1,FGZGCSJCJYWSNZ-UHFFFAOYSA-N
rxn:4:195157:227432,Cc1nc(C2COC2)ccc1-c1cc(Cl)c(F)c([N+](=O)[O-])c1,STZOIOFKCQUCEV-UHFFFAOYSA-N
rxn:4:195622:225879,Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(N2CCOCC2)cc1F,ORSAZVRVNNJPCI-UHFFFAOYSA-N
rxn:4:196469:222511,O=C(NC1CCCCC1)c1cc(-c2cncc(-c3cc(F)cc(F)c3)c2)cc([N+](=O)[O-])c1,NLVHVHHANRZUQY-UHFFFAOYSA-N
rxn:4:196866:228768,CCc1cc(-c2ccc(C3CCCOC3)nc2F)c(F)cn1,FOEZGPUPASYZFP-UHFFFAOYSA-N
rxn:4:196954:227775,CN1CCC(c2ccc(-c3ccc(C(F)(F)F)nc3Cl)cc2)C1,VUFKSOKJSJYAPI-UHFFFAOYSA-N
rxn:4:202859:228094,CCCOc1cncc(-c2ccc(OCC(F)(F)F)nn2)c1,RBJHJSFAVVDPJG-UHFFFAOYSA-N
rxn:4:202899:223241,N#CCc1cc(C(F)(F)F)cnc1-c1cncc(C2CCNC2)c1,UIJLFTLHPJWEQM-UHFFFAOYSA-N
rxn:4:203154:228464,FC(F)Oc1cncc(-c2cnc(OCC3CCC3)nc2)c1,FKJMQNYRUYPQPB-UHFFFAOYSA-N
rxn:4:203190:223216,O=C1CCc2cc(-c3cnc(OCC4CC(F)(F)C4)nc3)ccc2N1,FLOZGQXWDBANTD-UHFFFAOYSA-N
rxn:4:203190:225779,N#Cc1cc(-n2ccnc2)ccc1-c1cnc(OCC2CC(F)(F)C2)nc1,VBJMJBOTCMEWPU-UHFFFAOYSA-N
rxn:4:203190:227691,COc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)ccc1[N+](=O)[O-],CQIBGUMTBIRJAZ-UHFFFAOYSA-N
rxn:4:205077:225806,N#C/C=C/c1cncc(-c2cnc(OC3CCCC3)cc2F)c1,SSXQELKDTYWBJH-ONEGZZNKSA-N
rxn:4:205183:224013,COc1ncc([N+](=O)[O-])c(Cl)c1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,FAROBTFFGFOPFM-UHFFFAOYSA-N
rxn:4:205264:227471,CCCOc1ncc(-c2cc([N+](=O)[O-])cc(C)c2C#N)cc1Cl,YXICWCRBXYBTBW-UHFFFAOYSA-N
rxn:4:205660:226009,COc1cc(OC(F)(F)F)ccc1-c1cnc(OC2CCSC2)nc1,DQKPUTMMRZQHTL-UHFFFAOYSA-N
rxn:4:205847:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(-c2nc(C(F)(F)F)c[nH]2)cc1F,OJVVGHNRZYWYLN-UHFFFAOYSA-N
rxn:4:208161:226675,O=[N+]([O-])c1cc(-c2cnc(C3CCCC3)nc2Cl)cnc1F,YWNBLCYIGHAZEP-UHFFFAOYSA-N
rxn:4:209633:227666,CC(=O)c1ccc(-c2cnc(C3CCOCC3)nc2Cl)c(F)c1F,JITZXLGSLAFMOS-UHFFFAOYSA-N
rxn:4:216392:222803,N#Cc1nc(Cl)ncc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,UUPRNZGDIDEGKT-UHFFFAOYSA-N
rxn:4:176681:223240,COc1cc(C(=O)C(F)(F)F)ccc1-c1ccc(C2CCNC2)nc1,LNKNPNGJLQNKFD-UHFFFAOYSA-N
rxn:4:179442:225881,COc1c(F)cc(-c2ccc(C3CCOCC3)nc2F)cc1C(C)=O,BVYAHRUCJKKECH-UHFFFAOYSA-N
rxn:4:180965:223000,Fc1cc(-c2ccc(C3CCCNC3)c(F)c2)c(Cl)c(C(F)F)c1,SBJJDEFTRQINHN-UHFFFAOYSA-N
rxn:4:181194:225881,Fc1nc(C2CCOCC2)ccc1-c1cc(C2CO2)ccc1Cl,SRFNSSWYKJPKOJ-UHFFFAOYSA-N
rxn:4:181631:223312,O=C1CC(c2ccc(-c3ccc(C4CNC4)cc3)cc2F)C1,XYSDIZAUUQYPAW-UHFFFAOYSA-N
rxn:4:183731:223312,FC1(F)CCN(CCOc2cc(OC(F)(F)F)ccc2-c2ccc(C3CNC3)cc2)C1,VCNXXJQZDGQEHU-UHFFFAOYSA-N
rxn:4:189246:226852,COc1ncc(-c2ccc(CCN(C)C)cc2F)cc1C(F)(F)F,AQSJQHDFVJKKFL-UHFFFAOYSA-N
rxn:4:189435:224386,COc1cc(C2(C#N)CCC2)ccc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1,GOULURLIYMEVOS-UHFFFAOYSA-N
rxn:4:192181:226432,COc1cc(-c2ccc(C3CCCC3)nc2F)cc([N+](=O)[O-])c1C,WJUFPZYVVZYHNI-UHFFFAOYSA-N
rxn:4:194517:222405,O=C1NC(=O)C(c2cccc(-c3ccc(-c4nc5cc(S(F)(F)(F)(F)F)ccc5o4)cc3)c2)N1,PMRAYBNBIWYJOT-UHFFFAOYSA-N
rxn:4:195097:222925,FC(F)c1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c(Cl)n1,GPWCRFZNDHLMOA-UHFFFAOYSA-N
rxn:4:195472:226675,Cc1cc(C#N)c(F)c(-c2cnc(C3CCCC3)nc2Cl)c1,ZZOWTNSKWJFQPI-UHFFFAOYSA-N
rxn:4:196109:227432,Cc1cc(N=C=S)cc(C)c1-c1ccc(C2COC2)nc1C,URPHZWKZKALRGS-UHFFFAOYSA-N
rxn:4:196866:228241,CC(=O)c1cc(-c2ccc(C3CCCOC3)nc2F)ccc1F,FJINLVCHUTZVQJ-UHFFFAOYSA-N
rxn:4:198164:222803,Fc1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(Cl)n1,WSJJCQJJIDFSRC-UHFFFAOYSA-N
rxn:4:202874:227961,Cc1nc(C2CC2)ccc1-c1cc(CC#N)cc([N+](=O)[O-])c1,TUPKHMXNASQLTH-UHFFFAOYSA-N
rxn:4:202978:226882,O=C([O-])[CH+]C=Cc1ncc(-c2ccc(C(F)(F)F)c(F)c2F)cn1,ACJUWGZNWDAXKQ-UHFFFAOYSA-N
rxn:4:202978:226893,O=C([O-])[CH+]C=Cc1ncc(-c2cc(Cl)c(C(F)(F)F)cc2F)cn1,PMLFMXGMPCMJGN-UHFFFAOYSA-N
rxn:4:202978:227718,O=C([O-])[CH+]C=Cc1ncc(-c2ccc(OC(F)F)cc2F)cn1,XEVZDKFNISBXEM-UHFFFAOYSA-N
rxn:4:203006:226006,Fc1cc(OCC(F)(F)F)cc(-c2cnc(OCC3CC3)cn2)c1,PPJJMQYDLCZCEX-UHFFFAOYSA-N
rxn:4:203190:226038,COc1cc(C(F)(F)F)c(F)cc1-c1cnc(OCC2CC(F)(F)C2)nc1,AOPSRXZCQJUDNZ-UHFFFAOYSA-N
rxn:4:205037:225806,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1cnc(OC2CCCC2)cc1F,DJRTWZANUWRASW-UHFFFAOYSA-N
rxn:4:205037:226231,CCCCOc1ncc(-c2cc([N+](=O)[O-])cc(F)c2C#N)cc1C,SIHYRLXHDOEVBC-UHFFFAOYSA-N
rxn:4:205045:223070,CC(C)(C)OC(=O)Nc1cc(-c2cc([N+](=O)[O-])cc(C#N)c2F)cs1,KBUXVJIDZNWZMX-UHFFFAOYSA-N
rxn:4:205106:226323,COc1cc(-c2ccc(OC3CCCC3)nc2)c(C#N)cn1,PGFFNVZPOUGGLU-UHFFFAOYSA-N
rxn:4:208085:224702,Cc1c(-c2cnc(F)cc2C#N)cc(F)c(OC2CCCC2)c1F,XVHOZNBRSAIWQC-UHFFFAOYSA-N
rxn:4:208261:225671,C#Cc1ncc(-c2cc(C3CCCCC3)ncc2F)c(C)n1,AJIFNUXPKAWJOC-UHFFFAOYSA-N
rxn:4:209969:225683,Cc1nc(C2CCCOC2)ccc1-c1cc([N+](=O)[O-])cc2[nH]ccc12,NWEAXVIAHZGCIU-UHFFFAOYSA-N
rxn:4:211342:222803,Fc1cc2nsnc2cc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,WKWFVJQOMIFIBY-UHFFFAOYSA-N
rxn:4:215320:225201,N#Cc1ncc([N+](=O)[O-])cc1-c1ccc(OC2CCCC2)c(F)c1F,UGBNNIASSYJMTJ-UHFFFAOYSA-N
rxn:4:217545:226506,Cc1c([N+](=O)[O-])cc(-c2cc(OCC3CC3)ncc2F)c2[nH]ncc12,HDAYQAKIZWWNKW-UHFFFAOYSA-N
rxn:4:217545:226508,Cc1c([N+](=O)[O-])cc(-c2ccc(OCC3CC3)nc2F)c2[nH]ncc12,XDZQSYJSBIERSM-UHFFFAOYSA-N
rxn:4:217545:226599,CCOc1c(F)cc(-c2cc([N+](=O)[O-])c(C)c3cn[nH]c23)c(C)c1F,PNUCOEKVIDSQOR-UHFFFAOYSA-N
rxn:4:176333:223199,C#CCOc1ccc(-c2cccc(C3CCNC3)c2)c(F)c1,AGMLMHBNXMZHSQ-UHFFFAOYSA-N
rxn:4:176333:223259,C#CCOc1ccc(-c2cnc(NC(C)=O)cc2C)c(F)c1,FOMWIFOIZPMIIA-UHFFFAOYSA-N
rxn:4:176348:223241,O=C(Oc1ccc(-c2cncc(C3CCNC3)c2)cc1)C(F)(F)F,BMYBUXWKOOIVNR-UHFFFAOYSA-N
rxn:4:176376:223240,FC(F)(F)COc1ccc(-c2ccc(C3CCNC3)nc2)cc1,FTPCJVKATIHCGH-UHFFFAOYSA-N
rxn:4:177484:223312,FC1(F)CC(COc2ccc(-c3ccc(C4CNC4)cc3)cc2)C1,INGBYDPPVOVUSM-UHFFFAOYSA-N
rxn:4:177644:222405,O=C1NC(=O)C(c2cccc(-c3ccc(-c4cccc(OC(F)(F)F)c4)cc3)c2)N1,PYRMNAMAIGXTBU-UHFFFAOYSA-N
rxn:4:182523:223000,Cc1cc(Cl)c(-c2ccc(C3CCCNC3)c(F)c2)cc1F,FSCQYVJSTRDSJD-UHFFFAOYSA-N
rxn:4:184407:224390,COC(=O)Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C#N)cc1C(F)F,KVSKFTURNCLHQL-UHFFFAOYSA-N
rxn:4:189202:223130,OC1CN(Cc2ccc(-c3ccc(-c4ccc(OC(F)(F)F)cc4)nc3)cc2)C1,KKZYONBFYDDDQF-UHFFFAOYSA-N
rxn:4:189650:228247,CC(=O)c1ccc(F)c(-c2cnc(C(=O)OC(C)(C)C)c(C)c2)c1,JTZSWVZEXSWWNK-UHFFFAOYSA-N
rxn:4:192491:224013,CN(C)Cc1cc(Cl)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,BYPXFFQPVXRUKR-UHFFFAOYSA-N
rxn:4:195159:227432,Cc1nc(C2COC2)ccc1-c1cc([N+](=O)[O-])c(F)cc1Cl,PKNKMPARSCSNAE-UHFFFAOYSA-N
rxn:4:195161:226548,COC(=O)Cc1ccc(-c2cc([N+](=O)[O-])cc(Cl)c2F)c(Cl)c1,VTCJOCLGMMEBBC-UHFFFAOYSA-N
rxn:4:195207:222925,FC(F)(F)c1cc(Cl)c(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cn1,XLFZAMMFHZCCMN-UHFFFAOYSA-N
rxn:4:195600:227299,Cc1cc(N=C=S)c(F)cc1-c1cc(F)cc(CN(C)C)c1,AYNGSOSTDAEMLF-UHFFFAOYSA-N
rxn:4:195643:226438,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCC3)cc2F)c1F,WJIPTAZCEHUASK-UHFFFAOYSA-N
rxn:4:196866:226760,COC(=O)c1cc(-c2ccc(C3CCCOC3)nc2F)cc(F)c1F,ZNCDYNGEJAZOGL-UHFFFAOYSA-N
rxn:4:201922:222958,CCN1CCN(CCc2ccc(F)c(-c3ccc(C)c(C4CCNCC4)c3)c2)CC1,RZDVQFWSYZOOJK-UHFFFAOYSA-N
rxn:4:202951:226382,COc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCCC3)nc2)c1C#N,ZPDPLLWSZDEDRI-UHFFFAOYSA-N
rxn:4:203067:226134,Cc1c(-c2cnc(OCC3CCO3)cn2)cc(C#N)cc1C1CC1,GPFQQPZESKXPHH-UHFFFAOYSA-N
rxn:4:203146:228403,COc1c(F)ccc(-c2cnc(OCC3CCC3)cn2)c1F,GHRZGZYGZSAJDQ-UHFFFAOYSA-N
rxn:4:203154:227518,COc1ccc(-c2cnc(OCC3CCC3)nc2)c(F)c1C#N,OGQBRLNLTAMWHJ-UHFFFAOYSA-N
rxn:4:203154:228216,Clc1c(-c2cnc(OCC3CCC3)nc2)cncc1C1CC1,SSQGLIJBBXGYKT-UHFFFAOYSA-N
rxn:4:203190:228901,COc1cc(Cl)ncc1-c1cnc(OCC2CC(F)(F)C2)nc1,PTFXWIUBPVRUPA-UHFFFAOYSA-N
rxn:4:205045:227092,Cc1nc(C2CCC2)ccc1-c1cc([N+](=O)[O-])cc(C#N)c1F,CBXSODXGCLNERL-UHFFFAOYSA-N
rxn:4:205173:224012,COc1cc([N+](=O)[O-])cnc1-c1cnc(-c2ccccc2C(F)(F)F)nc1Cl,YTNUUSRDNIFUSG-UHFFFAOYSA-N
rxn:4:206006:223242,FC(F)(F)c1ccc(-c2ncc(-c3ccnc(C4CCNC4)c3)c(Cl)n2)cc1,RNLVRLDTQBALLN-UHFFFAOYSA-N
rxn:4:208261:225684,C#Cc1ncc(-c2ccc(C3CCOCC3)nc2C)c(C)n1,URMAXBTWAOJHCA-UHFFFAOYSA-N
rxn:4:208261:225801,C#Cc1ncc(-c2ccnc(OC3CCCC3)c2Cl)c(C)n1,CEVLJXXHFBWTOK-UHFFFAOYSA-N
rxn:4:210539:226432,Cc1cc([N+](=O)[O-])cc2cc(-c3ccc(C4CCCC4)nc3F)cnc12,ZOCOOBCPUYZCAN-UHFFFAOYSA-N
rxn:4:216392:222704,N#Cc1nc(Cl)ncc1-c1ccc(C2CCNCC2)c(C(F)(F)F)c1,PYLZUDOWNZRDAU-UHFFFAOYSA-N
rxn:4:217545:224705,Cc1c([N+](=O)[O-])cc(-c2ccc(N3CCC(C)CC3)c(F)c2F)c2[nH]ncc12,KMMJAGDXISFBKE-UHFFFAOYSA-N
rxn:4:176435:223242,Fc1c(OCC(F)(F)F)ccc(-c2ccnc(C3CCNC3)c2)c1F,FNUVUPRNMVSJNP-UHFFFAOYSA-N
rxn:4:178690:223200,Fc1cc(-c2ccc(C3CCNC3)cc2)cc(Cl)c1OC(F)(F)F,WXBABEULTAJDCR-UHFFFAOYSA-N
rxn:4:178739:223312,O=C(c1ccc(-c2ccc(C3CNC3)cc2)cc1F)C(F)F,MCFNVWRSPDBEIF-UHFFFAOYSA-N
rxn:4:179083:223312,Cc1cc(OC(F)F)c(F)cc1-c1ccc(C2CNC2)cc1,JMFCPNGUWPMUSK-UHFFFAOYSA-N
rxn:4:179089:223312,Cc1cc(OC(F)F)c(F)c(-c2ccc(C3CNC3)cc2)c1,MAZIDQBCTCZXQB-UHFFFAOYSA-N
rxn:4:181714:223200,CC1(c2ccc(-c3ccc(C4CCNC4)cc3)cc2)CC1(F)F,KCIACYSZUCCWOA-UHFFFAOYSA-N
rxn:4:181996:225900,Cc1cc(-c2cc([N+](=O)[O-])ccc2CN(C)C)c(F)cc1-c1ccc(F)cc1,RDYJESNHWJMKNE-UHFFFAOYSA-N
rxn:4:185611:226038,COc1cc(C(F)(F)F)c(F)cc1-c1ccc(-c2c(C)oc3cc(OCCN4CCOCC4)ccc3c2=O)cc1,ITXDUIHYKPVZME-UHFFFAOYSA-N
rxn:4:188129:223242,FC(F)(F)COc1ccc(-c2ccnc(C3CCNC3)c2)nc1,KSNXLLVISDROMU-UHFFFAOYSA-N
rxn:4:188744:228951,COc1cc(-c2ccc(Cl)c(F)c2F)ccc1C=C[N+](=O)[O-],YTOCVSRUHPUVKR-UHFFFAOYSA-N
rxn:4:190840:225314,O=C(c1cccc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)c1cc2c(cc1[N+](=O)[O-])OCCO2,QZIIPQRDDHBOSE-UHFFFAOYSA-N
rxn:4:191376:226438,C#Cc1cc(-c2cnc(C3CCCC3)cc2F)cc([N+](=O)[O-])c1,HSPOEDMELLAGBE-UHFFFAOYSA-N
rxn:4:191593:226665,N#Cc1cc(C=C(F)F)cc(-c2cnc(C3CCCOC3)nc2)c1,RPWUCXPEMIDNKW-UHFFFAOYSA-N
rxn:4:194346:226444,COC(=O)c1cn(C)c2cc(-c3ccc(C4CCCO4)nc3C)cc(F)c12,XXPVKJSCOGHVPN-UHFFFAOYSA-N
rxn:4:194851:222747,O=C(NCC1CCCO1)c1ccc(-c2ccc(-c3cc(-c4ccc(Cl)cc4)nc4ccc5ccccc5c34)cc2)cc1,KTGWLMUPWVLFHD-UHFFFAOYSA-N
rxn:4:195172:222925,O=[N+]([O-])c1cc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cc(F)c1Cl,ZCMOGWJXEITMII-UHFFFAOYSA-N
rxn:4:195375:226444,Cc1nc(C2CCCO2)ccc1-c1nc(C2CC2(F)F)cs1,LSYNEDADJMZHFE-UHFFFAOYSA-N
rxn:4:195704:226846,COc1nc(C(F)(F)F)ccc1-c1cc([N+](=O)[O-])c(F)c(C)c1F,HEYOAIWKYKKCJM-UHFFFAOYSA-N
rxn:4:196867:224980,Fc1nc(C2CCOCC2)ccc1-c1cc(C2CC2)cc(-n2cccn2)c1,UMPWIVFQYKVDMO-UHFFFAOYSA-N
rxn:4:198187:223002,Fc1cc(C2CCNCC2)ccc1-c1cnc(F)c(F)c1Cl,FZDCJCUIQGZSEV-UHFFFAOYSA-N
rxn:4:201207:223311,FC(F)(F)C(F)(F)COc1cnc(-c2cccc(C3CNC3)c2)cn1,HUVLWPFWDBTVLU-UHFFFAOYSA-N
rxn:4:201843:224259,CN1CCC(COc2c(F)cc([N+](=O)[O-])cc2-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1,ZPMGFZOSYPMSKD-UHFFFAOYSA-N
rxn:4:202978:226863,O=C([O-])[CH+]C=Cc1ncc(-c2ccc(OC(F)(F)F)cc2F)cn1,JCZBHEPKDRIPGI-UHFFFAOYSA-N
rxn:4:203190:228728,COc1ncc(-c2cnc(OCC3CC(F)(F)C3)nc2)cc1C,NMTBPLDIUZQMNR-UHFFFAOYSA-N
rxn:4:204979:223004,Fc1cc(-c2cnc(OC(F)F)cn2)ccc1C1CCNCC1,PZSWNMVYJLWKOI-UHFFFAOYSA-N
rxn:4:206420:228021,CC(=O)c1cc(C)cc(-c2cnc(N3CC(C(F)F)C3)c(C)c2)c1,APXUZFQJMNZBMR-UHFFFAOYSA-N
rxn:4:206607:225314,O=C(c1cnc(Cl)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCCCC1,WTZBDPNQOCABAJ-UHFFFAOYSA-N
rxn:4:209969:225884,O=[N+]([O-])c1cc(-c2ccc(C3COCCO3)c(F)c2)c2cc[nH]c2c1,FSIXWSPPXCDFTJ-UHFFFAOYSA-N
rxn:4:211630:222803,Fc1cnc2cc(-c3ccc(C4CCNC4)c(C(F)(F)F)c3)ccn12,KDQCVDGUGKQOLV-UHFFFAOYSA-N
rxn:4:216392:222699,N#Cc1nc(Cl)ncc1-c1ccc(C2CCCNC2)c(C(F)(F)F)c1,SSBRFZGYLZMMQR-UHFFFAOYSA-N
rxn:4:217311:225738,CCCCOc1cc(F)c(-c2cc([N+](=O)[O-])cc3cn[nH]c23)cc1F,QNKJHQFXFJFCHH-UHFFFAOYSA-N
rxn:4:217340:225852,O=[N+]([O-])c1cc(-c2cnc(C3CCCCC3)nc2Cl)c2[nH]cnc2c1,ZWFAMPOBBSKICJ-UHFFFAOYSA-N
rxn:4:224390:188583,CC(=O)CC(=O)c1cncc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,ARIKSBGBYVQJCM-UHFFFAOYSA-N
rxn:4:176333:223200,C#CCOc1ccc(-c2ccc(C3CCNC3)cc2)c(F)c1,RJSFRHSPKNDVLX-UHFFFAOYSA-N
rxn:4:176348:223242,O=C(Oc1ccc(-c2ccnc(C3CCNC3)c2)cc1)C(F)(F)F,ZFSHQTQXOOPSQJ-UHFFFAOYSA-N
rxn:4:176404:223311,Fc1cc(OCC(F)(F)F)ccc1-c1cccc(C2CNC2)c1,QKHMPNQBQBCQLT-UHFFFAOYSA-N
rxn:4:178746:223200,FC(F)=C(F)Oc1ccc(-c2ccc(C3CCNC3)cc2)cc1,FKBQWDMWOZTINU-UHFFFAOYSA-N
rxn:4:185717:223400,CNCc1cccc(-c2ccc(OCCC(F)(F)F)nc2)c1,PHTLEAFHIHHPAT-UHFFFAOYSA-N
rxn:4:186278:225314,CN(C)C(=O)c1cc(OC(F)F)cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1,KUOMXIAEKDJRAR-UHFFFAOYSA-N
rxn:4:186750:227627,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3ccoc3)nc2)c1)N1CCC(F)(F)C1,PLECZSVIVSQAGB-UHFFFAOYSA-N
rxn:4:188136:223311,O=[N+]([O-])c1ccc(-c2cccc(C3CNC3)c2)c(OC(F)F)c1,IYJJIVCQAYHGFA-UHFFFAOYSA-N
rxn:4:189785:226815,COc1c(-c2cnc(-c3ccsc3)nc2Cl)cc([N+](=O)[O-])cc1C(C)(C)C,KBSGFUNWSXWPCD-UHFFFAOYSA-N
rxn:4:191809:223241,COc1cc(C(F)(F)F)cnc1-c1cncc(C2CCNC2)c1,XHQKREFXBCOPLJ-UHFFFAOYSA-N
rxn:4:192078:223312,CN(c1ccc(-c2ccc(C3CNC3)cc2)cc1)C(F)(F)F,KFOJCKPKFFEXTA-UHFFFAOYSA-N
rxn:4:193068:225316,O=C(c1cc(F)cc(-c2cnc(-c3cccc(F)c3)nc2Cl)c1)N1CCCC1,LQSKFLNMWATXRL-UHFFFAOYSA-N
rxn:4:193227:225316,O=C(c1cc(Cl)cc(-c2cnc(-c3cccc(F)c3)nc2Cl)c1)N1CCOCC1,KOFPWUXTAOAMQO-UHFFFAOYSA-N
rxn:4:194579:225900,CN(C)Cc1ccc([N+](=O)[O-])cc1-c1ccc(-c2cc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)cc1,OUGWKXGZCGSRFC-UHFFFAOYSA-N
rxn:4:195151:223109,CC(NC1CC1)c1ccc(-c2ccc(N=C=S)c(F)c2F)cc1,DLCGSKOWSSVCCL-UHFFFAOYSA-N
rxn:4:195172:223199,O=[N+]([O-])c1cc(-c2cccc(C3CCNC3)c2)cc(F)c1Cl,ORKGJVXBBGLUGN-UHFFFAOYSA-N
rxn:4:196955:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(C3CCCCC3)nc2)c1,FBJLRGXEHSAXHK-UHFFFAOYSA-N
rxn:4:198413:222803,FC(F)(F)c1cc(-c2ccc3c(Cl)noc3c2)ccc1C1CCNC1,HIEWJKGVNVYAGC-UHFFFAOYSA-N
rxn:4:203067:226155,CC(=O)c1cc(-c2cnc(OCC3CCO3)cn2)cc(C2CC2)c1,JOPYLBPETJWXBQ-UHFFFAOYSA-N
rxn:4:203067:227447,Fc1ccc(C2CC2)c(F)c1-c1cnc(OCC2CCO2)cn1,ITPVYZSURLQORP-UHFFFAOYSA-N
rxn:4:204003:227398,CN(C)C1CCN(Cc2ccc(-c3cccnc3-c3ccco3)c(Cl)c2)CC1,ZEKZSXZEXKGHGA-UHFFFAOYSA-N
rxn:4:204990:223010,N#Cc1c(F)c(F)c(C#N)c(-c2ccc(C3(O)CCOCC3)cc2)c1F,HZBLXKDAMBHPHM-UHFFFAOYSA-N
rxn:4:204990:226231,CCCCOc1ncc(-c2c(F)c(C#N)c(F)c(F)c2C#N)cc1C,QHYDEKDMCHKTFW-UHFFFAOYSA-N
rxn:4:205036:225806,N#Cc1cc(F)c([N+](=O)[O-])cc1-c1cnc(OC2CCCC2)cc1F,RTEPUYNQPKJSAQ-UHFFFAOYSA-N
rxn:4:205038:226596,CC(C)Oc1c(F)ccc(-c2cc(F)c(C#N)c([N+](=O)[O-])c2)c1F,BEXHVNYZIIUKDX-UHFFFAOYSA-N
rxn:4:205040:225881,N#Cc1cc([N+](=O)[O-])cc(Cl)c1-c1ccc(C2CCOCC2)nc1F,LKISTFRMOISJCC-UHFFFAOYSA-N
rxn:4:205264:227305,Cc1cc(-c2cc([N+](=O)[O-])cc(C)c2C#N)cc(OC(C)C)n1,PUZUOUUMOHMLRM-UHFFFAOYSA-N
rxn:4:205264:227479,CCCOc1ccc(-c2cc([N+](=O)[O-])cc(C)c2C#N)c(F)n1,DXFKKAISQHYEMA-UHFFFAOYSA-N
rxn:4:208079:224702,Cc1c(-c2ncc(F)cc2C#N)cc(F)c(OC2CCCC2)c1F,IGMINSARIWOYPG-UHFFFAOYSA-N
rxn:4:208085:224964,N#Cc1cc(F)ncc1-c1ccc(COC2CCOCC2)cc1,ADQQFEMBSUACNJ-UHFFFAOYSA-N
rxn:4:208261:223005,C#Cc1ncc(-c2ccc(C3CCNCC3)c(Cl)c2)c(C)n1,YHJQAMDDKNHYCD-UHFFFAOYSA-N
rxn:4:209963:223040,O=C(NC1CC1)c1ccc(-c2cc([N+](=O)[O-])cc3cc[nH]c23)cc1F,CWNUUXVJTJHUKK-UHFFFAOYSA-N
rxn:4:222847:205990,N#Cc1cc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc(C2CCCNC2)c1,JKPBXSGFRRHSBW-UHFFFAOYSA-N
rxn:4:175671:222405,COc1cc(-c2ccccc2OC(F)(F)F)ccc1-c1cccc(C2NC(=O)NC2=O)c1,FAGVVZVZYCCYKA-UHFFFAOYSA-N
rxn:4:176348:223239,O=C(Oc1ccc(-c2cncc(C3CCCN3)c2)cc1)C(F)(F)F,OGCLYLBVWULXQO-UHFFFAOYSA-N
rxn:4:176397:223239,Fc1c(OCC(F)F)ccc(-c2cncc(C3CCCN3)c2)c1Cl,BFCZKGHOOTZFLY-UHFFFAOYSA-N
rxn:4:178077:223311,COc1cc(-c2ccc(C(F)(F)F)cc2)ccc1-c1cccc(C2CNC2)c1,YYAPMPCMXLKQSI-UHFFFAOYSA-N
rxn:4:179450:226382,COC(=O)c1cc(C)cc(-c2cnc(C3CCCCC3)nc2)c1F,GHWBDZFAJVHUIC-UHFFFAOYSA-N
rxn:4:179733:226665,CC(=O)c1cc(-c2cnc(C3CCCOC3)nc2)cc(C(C)(F)F)c1,PFXMXFHYKDAHJV-UHFFFAOYSA-N
rxn:4:180157:222389,COc1cc(-c2ccc(F)cc2)ccc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,WFZWAKWJNGDASN-UHFFFAOYSA-N
rxn:4:184407:224386,COC(=O)Cc1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)c(C#N)cc1C(F)F,XSVBAPOORDTSMS-UHFFFAOYSA-N
rxn:4:188131:227972,FC(F)(F)COc1ccc(-c2cncc(C3CCC3)c2)cn1,VLDCVBHFZQCQJV-UHFFFAOYSA-N
rxn:4:190791:226816,COc1cc(C(=O)N2CC3CC3C2)ccc1-c1cnc(-c2ccoc2)nc1Cl,ZIRRMYCJLREXIX-UHFFFAOYSA-N
rxn:4:191306:222849,N#Cc1cc(-c2ccc(OC(F)F)nc2F)ccc1C1CCNCC1,OXGRILFWOSOQAU-UHFFFAOYSA-N
rxn:4:195071:226382,Fc1cc(N=C=S)cc(-c2cnc(C3CCCCC3)nc2)c1,AIQJLLCIBYYSAW-UHFFFAOYSA-N
rxn:4:195186:225566,CC1(COc2ccc(-c3cc([N+](=O)[O-])cc(F)c3F)cc2)COC1,FQEOTZRVXAYYJW-UHFFFAOYSA-N
rxn:4:195606:227628,Cc1c(Cl)cc(-c2cnc(C3CCC3)nc2Cl)cc1[N+](=O)[O-],SRCDPLZJNCZGSW-UHFFFAOYSA-N
rxn:4:195643:225978,Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCOCC3)nc2F)c1F,SMCLEOYTMVVNCG-UHFFFAOYSA-N
rxn:4:195846:223064,Fc1nc(C2CCNCC2)ccc1-c1ccnc(C2CC2(F)F)c1,NKMWCAGJSTXTIZ-UHFFFAOYSA-N
rxn:4:196526:227779,O=[N+]([O-])c1cc(F)c(F)c(-c2ccc(C3CCOC3)nc2F)c1,NCGFXFOANKCZQI-UHFFFAOYSA-N
rxn:4:196866:228340,COc1nc(C2CC2)sc1-c1ccc(C2CCCOC2)nc1F,NVMZGFZVMQRPQY-UHFFFAOYSA-N
rxn:4:198262:222925,Cc1cc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)ncc1F,UHQZPVJKMKHVGW-UHFFFAOYSA-N
rxn:4:202856:223199,FC(F)(F)COc1cnc(-c2cccc(C3CCNC3)c2)cn1,PQYBAHBJNMHIQR-UHFFFAOYSA-N
rxn:4:202946:226155,CCOC(=O)c1ncc(-c2cc(C(C)=O)cc(C3CC3)c2)c(Cl)n1,BLMJEPVAUATQFJ-UHFFFAOYSA-N
rxn:4:202951:225674,COc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCCC3)cc2F)c1C#N,QJEIXLIDXRQEIZ-UHFFFAOYSA-N
rxn:4:203067:228018,Fc1cc(-c2cnc(OCC3CCO3)cn2)cc(C2CC2)c1,XPJMCGOOEWALDE-UHFFFAOYSA-N
rxn:4:205045:225201,N#Cc1cc([N+](=O)[O-])cc(-c2ccc(OC3CCCC3)c(F)c2F)c1F,NBWDQTWDTYITDG-UHFFFAOYSA-N
rxn:4:205173:224014,COc1cc([N+](=O)[O-])cnc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1Cl,DMZQCHZNUXGBMZ-UHFFFAOYSA-N
rxn:4:205264:228199,Cc1cc([N+](=O)[O-])cc(-c2cn(C3CCC3)nc2C)c1C#N,FWIACQINZYOJBS-UHFFFAOYSA-N
rxn:4:205980:225871,O=C1C=CC(=O)N1c1cccc(-c2cnc(-c3cccc(C(F)(F)F)c3)cn2)c1,QMRJUZRUSYLAHQ-UHFFFAOYSA-N
rxn:4:205990:224941,FC(F)(F)c1ccc(-c2cnc(-c3ccc(CCN4CCOCC4)cc3)nc2)cc1,DHKMDOGFGZINDE-UHFFFAOYSA-N
rxn:4:206501:228021,CC(=O)c1cc(C)cc(-c2cnc(OC3CCCC3)nc2C)c1,WEMRMKMITVDYHA-UHFFFAOYSA-N
rxn:4:208166:226675,O=[N+]([O-])c1cc(-c2cnc(C3CCCC3)nc2Cl)ncc1F,JLCBHASDSXCDLB-UHFFFAOYSA-N
rxn:4:210585:226432,CC(=O)c1c[nH]c2ncc(-c3ccc(C4CCCC4)nc3F)c(C)c12,WFOQPHKYUUBXGW-UHFFFAOYSA-N
rxn:4:225835:184418,CCOC(=O)c1cc(C#N)cc(-c2cnc(-c3ccc(F)cc3)nc2)c1C(F)F,BDKYQWSCEMSUBQ-UHFFFAOYSA-N
rxn:4:176345:223280,C#Cc1cc(OC(F)(F)F)ccc1-c1cnc(C2CCNC2)nc1,QBIRPTJWLIYPKU-UHFFFAOYSA-N
rxn:4:176348:224578,O=C(Oc1ccc(-c2cc(-c3cnccn3)cc(C3CC3)c2)cc1)C(F)(F)F,CANGNUBGFATTJE-UHFFFAOYSA-N
rxn:4:176685:223241,Cc1cc(OC(=O)C(F)(F)F)ccc1-c1cncc(C2CCNC2)c1,OXFGCEKZULPOBC-UHFFFAOYSA-N
rxn:4:178064:222404,CCOc1ccc(-c2ccc(-c3ccc(C4NC(=O)NC4=O)cc3)cc2)c(F)c1F,IZNJHWSIVGXQPS-UHFFFAOYSA-N
rxn:4:178851:223200,COC(=O)c1ccc(-c2ccc(C3CCNC3)cc2)cc1F,MBFGVYHCLLMTQE-UHFFFAOYSA-N
rxn:4:181008:223000,Fc1cc(-c2ccc(C(F)F)c(F)c2F)ccc1C1CCCNC1,REANDARWXOBNHO-UHFFFAOYSA-N
rxn:4:181999:222405,O=C1NC(=O)C(c2cccc(-c3ccc(C4=CCCCC4)cc3)c2)N1,MMJPLNQXEMHEIC-UHFFFAOYSA-N
rxn:4:186807:225314,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCOCC1,CDHZIUVMBDSQNY-UHFFFAOYSA-N
rxn:4:188744:227794,COc1cc(-c2cc([N+](=O)[O-])cc(Cl)c2F)ccc1C=C[N+](=O)[O-],BDYZIYGSSYIPHD-UHFFFAOYSA-N
rxn:4:191771:225881,CSc1cc(-c2ccc(C3CCOCC3)nc2F)cc([N+](=O)[O-])c1Cl,CIYJHSCQELZPBD-UHFFFAOYSA-N
rxn:4:192279:226155,CC(=O)c1cc(-c2ccc(C(=O)C(C)C)nc2)cc(C2CC2)c1,FLVIQVNMNVBZNJ-UHFFFAOYSA-N
rxn:4:195081:222925,O=[N+]([O-])c1cc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)ccc1F,ZCCLLVZRLQOUOX-UHFFFAOYSA-N
rxn:4:195094:222803,O=[N+]([O-])c1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cc1F,HFDHACVXWBDZFL-UHFFFAOYSA-N
rxn:4:195095:226444,Cc1nc(C2CCCO2)ccc1-c1cnc(Cl)c(C(F)F)c1,XCZQFRRQGORBSL-UHFFFAOYSA-N
rxn:4:195123:222396,O=C(NC1CCC(O)CC1)c1ccc(-c2nccc(C(F)F)c2F)cc1,LWFYOKSAPIINKX-UHFFFAOYSA-N
rxn:4:195159:225881,O=[N+]([O-])c1cc(-c2ccc(C3CCOCC3)nc2F)c(Cl)cc1F,LWIFAEJNIGQYOU-UHFFFAOYSA-N
rxn:4:195331:225881,CSc1cc(Cl)ncc1-c1ccc(C2CCOCC2)nc1F,TWYZDGHPAIBBJK-UHFFFAOYSA-N
rxn:4:195599:227626,Cc1cc(-c2cnc(C3CCOC3)nc2)c(Cl)cc1N=C=S,CCCSPKPYZFTVNO-UHFFFAOYSA-N
rxn:4:195601:227432,Cc1cc(-c2ccc(C3COC3)nc2C)c(F)cc1N=C=S,QTDSVJULAMQSIJ-UHFFFAOYSA-N
rxn:4:195606:226327,Cc1c(Cl)cc(-c2ccc(C3(C#N)CC3)cc2Cl)cc1[N+](=O)[O-],GHZPBIJWCUGMMN-UHFFFAOYSA-N
rxn:4:196868:227231,CCCOc1ncc(-c2ccc(C3CCCCO3)nc2F)cc1C,IIAHCWIPSNPODA-UHFFFAOYSA-N
rxn:4:198467:222803,Fc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cc2cnoc12,UMRXYXOGNAMWEW-UHFFFAOYSA-N
rxn:4:203190:226204,COc1nc2ccccc2cc1-c1cnc(OCC2CC(F)(F)C2)nc1,MMVQVWDHXSRVKM-UHFFFAOYSA-N
rxn:4:203190:228414,COc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cc(Cl)c1F,NVCIOCLCJHHBTH-UHFFFAOYSA-N
rxn:4:203190:228733,COc1cc(C)ncc1-c1cnc(OCC2CC(F)(F)C2)nc1,ABCDLXAPGVFQHK-UHFFFAOYSA-N
rxn:4:205037:226116,Cc1cc(-c2cc([N+](=O)[O-])cc(F)c2C#N)ccc1OCC1CC1,OEBWGUDSRZNHGH-UHFFFAOYSA-N
rxn:4:205271:224001,N#Cc1ccc(S(N)(=O)=O)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)c(Cl)c1,MCQNZVUUHQLMQT-UHFFFAOYSA-N
rxn:4:205348:227227,COc1cc(-c2ccc(OCC3CC3)nc2)c(C)nc1C#N,JTQKKPKVRTVMSC-UHFFFAOYSA-N
rxn:4:208042:222699,N#Cc1nc(Cl)ccc1-c1ccc(C2CCCNC2)c(C(F)(F)F)c1,MRKBJAPWRDKGDI-UHFFFAOYSA-N
rxn:4:208592:223200,FC1(F)CC1c1ccc(-c2ccc(C3CCNC3)cc2)nn1,GJTYPQKTGWMVHU-UHFFFAOYSA-N
rxn:4:211228:222699,Cc1nc(Cl)ncc1-c1ccc(C2CCCNC2)c(C(F)(F)F)c1,XXADUSDGWFGXLK-UHFFFAOYSA-N
rxn:4:224013:186821,O=C(c1cc(OC(F)(F)F)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1)N1CCOCC1,WVHSWWKVTIJDNJ-UHFFFAOYSA-N
rxn:4:176333:223280,C#CCOc1ccc(-c2cnc(C3CCNC3)nc2)c(F)c1,PKCUOLVGCJQXCW-UHFFFAOYSA-N
rxn:4:177642:222405,O=C1NC(=O)C(c2cccc(-c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)c2)N1,NTICEGCXMMTMIH-UHFFFAOYSA-N
rxn:4:178746:223239,FC(F)=C(F)Oc1ccc(-c2cncc(C3CCCN3)c2)cc1,PKSNLBIRRRFMBW-UHFFFAOYSA-N
rxn:4:185754:225837,FC(F)(F)C(Oc1cncc(-c2cnc(-c3ccc(Cl)cc3)nc2)c1)C(F)(F)F,FJHFUBKQRQBLGP-UHFFFAOYSA-N
rxn:4:188237:223311,O=C(Cc1ccc(-c2cccc(C3CNC3)c2)cn1)C(F)(F)F,CKMAKSQGAHAXKP-UHFFFAOYSA-N
rxn:4:189213:224001,O=C(ON1C(=O)CCC1=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)c(Cl)c2)c(F)c1,XIBUBPDUJYSZAH-UHFFFAOYSA-N
rxn:4:190765:226827,COC(=O)c1c(-c2ccc(-c3ccc(C(F)(F)F)c(C)c3F)cc2)oc2ncccc12,JDXAWSCTRVEXPM-UHFFFAOYSA-N
rxn:4:191302:223065,Fc1cc(N2CCNCC2)ccc1-c1ncc(OC(F)F)cc1F,YVQUKIJBBIMMIM-UHFFFAOYSA-N
rxn:4:191604:223200,FC(F)(F)c1ccc(-c2ccc(C3CCNC3)cc2)c(N=C=S)c1,JGRDNUFSEHREOJ-UHFFFAOYSA-N
rxn:4:192510:224012,CC(=O)c1cc(-c2cnc(-c3ccccc3C(F)(F)F)nc2Cl)cc(C2CC2)n1,QOFGVZASKJOWED-UHFFFAOYSA-N
rxn:4:193053:225316,O=C(c1cc(Cl)cc(-c2cnc(-c3cccc(F)c3)nc2Cl)c1)N1CCCC1,GVBFJNSNFJPXKI-UHFFFAOYSA-N
rxn:4:195148:222925,Fc1cc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cc(F)c1N=C=S,QENWRJQUYCJPJC-UHFFFAOYSA-N
rxn:4:195245:222925,Fc1cc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cnc1C(F)(F)F,HJMSWWYONPFEGG-UHFFFAOYSA-N
rxn:4:195412:225802,CC#Cc1cc(-c2ccc(OC3CCCC3)nc2F)ccn1,XCGCARXIEOHFPO-UHFFFAOYSA-N
rxn:4:195624:227413,Cc1cc(-c2cnc(C3CCC3)cc2F)cc([N+](=O)[O-])c1F,GNUWQMLIVBOCKQ-UHFFFAOYSA-N
rxn:4:196867:228216,Fc1nc(C2CCOCC2)ccc1-c1cncc(C2CC2)c1Cl,HSQGRHWFEANXHS-UHFFFAOYSA-N
rxn:4:202951:225217,COc1cc([N+](=O)[O-])cc(-c2cnc(N3CCCC(C)C3)cc2F)c1C#N,DNSQGFLJYKVCSJ-UHFFFAOYSA-N
rxn:4:203154:227283,N#Cc1cc(-c2cnc(OCC3CCC3)nc2)cc(C2CC2)n1,FRDKNHGTQCJEIZ-UHFFFAOYSA-N
rxn:4:205031:226432,N#Cc1cc([N+](=O)[O-])ccc1-c1ccc(C2CCCC2)nc1F,ATNBHNZOMKHEJF-UHFFFAOYSA-N
rxn:4:205036:224001,N#Cc1cc(F)c([N+](=O)[O-])cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)c(Cl)c1,WUCBFJWBXXNKQN-UHFFFAOYSA-N
rxn:4:205040:225677,N#Cc1cc([N+](=O)[O-])cc(Cl)c1-c1ccc(C2CCCCC2)nc1F,BVSBJJWBCWJYIS-UHFFFAOYSA-N
rxn:4:205178:224013,COc1c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)ccnc1[N+](=O)[O-],IYXPJRNIGMALQY-UHFFFAOYSA-N
rxn:4:205183:224014,COc1ncc([N+](=O)[O-])c(Cl)c1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1Cl,FSDIIJGTLCQVFO-UHFFFAOYSA-N
rxn:4:208029:222699,FC(F)n1cnc(-c2ccc(C3CCCNC3)c(C(F)(F)F)c2)c1,MPHQNMKRWODKIF-UHFFFAOYSA-N
rxn:4:208400:225881,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCOCC3)nc2F)n1,JDRJZWMAOLIPLF-UHFFFAOYSA-N
rxn:4:209633:226326,N#CC1(c2cccc(-c3cnc(C4CCOCC4)nc3Cl)c2F)CC1,ORUXVKBDCCXOPO-UHFFFAOYSA-N
rxn:4:209760:226776,COC(=O)c1cc(-c2cnc(C3CCCCC3)nc2Cl)cc(Cl)c1F,LDXMLWVBZLCOJI-UHFFFAOYSA-N
rxn:4:211154:222699,FC(F)(F)c1cc(-c2cnc(Cl)nc2)ccc1C1CCCNC1,JABLQHAUJDVHAD-UHFFFAOYSA-N
rxn:4:217340:225055,CC1CCCN(c2ccc(-c3cc([N+](=O)[O-])cc4nc[nH]c34)c(Cl)c2)C1,USUMSLPBIDDSGF-UHFFFAOYSA-N
rxn:4:218096:222699,FC(F)(F)c1cc(-c2ncn3cc(Cl)ncc23)ccc1C1CCCNC1,VKLWWGKKONFTHD-UHFFFAOYSA-N
rxn:4:176372:223280,FC(F)COc1cccc(-c2cnc(C3CCNC3)nc2)c1Cl,ZTPDKXAXIATBPF-UHFFFAOYSA-N
rxn:4:178073:223199,Cc1cc(-c2cccc(C3CCNC3)c2)ccc1-c1ccc(OC(F)(F)F)cc1,UFUJAWHTMHZSRQ-UHFFFAOYSA-N
rxn:4:178740:223240,O=C(c1ccc(-c2ccc(C3CCNC3)nc2)c(F)c1)C(F)F,RLVOLBATTTVQJD-UHFFFAOYSA-N
rxn:4:178903:223200,Fc1cc(-c2ccc(C3CCNC3)cc2)ccc1CC(F)(F)F,GBMJINIODQZOAE-UHFFFAOYSA-N
rxn:4:179465:226323,CSc1cc(C(C)=O)cc(-c2ccc(OC3CCCC3)nc2)c1F,YBZFSPKWWIWRRI-UHFFFAOYSA-N
rxn:4:181259:223147,FS(F)(F)(F)(F)c1ccc(-c2ccc(C3CNCCO3)cc2)cc1,DESLFHGKPWTXGH-UHFFFAOYSA-N
rxn:4:181523:226508,CC(=O)c1cc(C)cc(-c2ccc(OCC3CC3)nc2F)c1,ZEEBGPPYECSKSU-UHFFFAOYSA-N
rxn:4:186742:225835,O=C(c1cc(OC(F)(F)F)cc(-c2cnc(-c3ccc(F)cc3)nc2)c1)N1CCCC1,RTUMNZFTLWBEED-UHFFFAOYSA-N
rxn:4:188201:223312,O=[N+]([O-])c1cc(OC(F)(F)F)c(-c2ccc(C3CNC3)cc2)cc1F,GSJGWUVTSGWYTN-UHFFFAOYSA-N
rxn:4:190791:226814,COc1cc(C(=O)N2CC3CC3C2)ccc1-c1cnc(-c2ccco2)nc1Cl,BXJIPKFGYOMTCN-UHFFFAOYSA-N
rxn:4:191371:222925,N#CCc1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c(F)c1F,JQWXRFZYFZRAFM-UHFFFAOYSA-N
rxn:4:191509:226432,COC(=O)c1cc(-c2ccc(C3CCCC3)nc2F)ncc1Cl,ONTUJCOTCPOFFD-UHFFFAOYSA-N
rxn:4:191587:223312,O=[N+]([O-])c1ccc(-c2ccc(C3CNC3)cc2)c(C(F)F)c1,MJENCBMXUROITE-UHFFFAOYSA-N
rxn:4:192842:225900,CN(C)Cc1ccc([N+](=O)[O-])cc1-c1ccc(-c2cnc(F)c(C(F)(F)F)c2)cc1,SFUIUZRTOUSFRX-UHFFFAOYSA-N
rxn:4:195005:225677,N#Cc1c(F)c(Cl)cc(-c2ccc(C3CCCCC3)nc2F)c1F,MKHQPDPEKAMMQX-UHFFFAOYSA-N
rxn:4:195616:226438,Cc1c(F)cc(-c2cnc(C3CCCC3)cc2F)cc1[N+](=O)[O-],OCMRHOSZZHZXQF-UHFFFAOYSA-N
rxn:4:195622:227314,Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(CC(C)C)nc1F,RGDXNIXJBFHKPL-UHFFFAOYSA-N
rxn:4:196197:226675,O=C1C=CC(=O)N1c1cccc(-c2cnc(C3CCCC3)nc2Cl)c1,CCTIVTPMJQKMBF-UHFFFAOYSA-N
rxn:4:196845:227682,N#Cc1cc(-c2ccc(C3CCSCC3)nc2)cc([N+](=O)[O-])c1,JXAVLXHGDDFLHM-UHFFFAOYSA-N
rxn:4:196858:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cnc(C3CCOCC3)cc2Cl)c1,GRKUOOXZKLURJX-UHFFFAOYSA-N
rxn:4:201295:223311,N#Cc1nc(OCC2CC2)ccc1-c1cccc(C2CNC2)c1,NQTMCKWLDOSMSF-UHFFFAOYSA-N
rxn:4:201426:228224,Cc1cc(C#N)cc(-c2cnc(OCC3CCC3)c([N+](=O)[O-])c2)c1Cl,SUMBOAGPVSXTPN-UHFFFAOYSA-N
rxn:4:205036:225183,N#Cc1cc(F)c([N+](=O)[O-])cc1-c1ccc(OC2CCCCC2)nc1F,XQINPKACSQTGEQ-UHFFFAOYSA-N
rxn:4:205188:222699,COc1nc(C(F)(F)F)ncc1-c1ccc(C2CCCNC2)c(C(F)(F)F)c1,KYNCBMSNMCJOMA-UHFFFAOYSA-N
rxn:4:205350:225945,N#Cc1c(-c2ccc(C#CC(F)(F)F)c(F)c2)cncc1C1CC1,DOGIZQBMCXTBOQ-UHFFFAOYSA-N
rxn:4:208011:222699,C#Cc1ncc(-c2ccc(C3CCCNC3)c(C(F)(F)F)c2)cn1,VEHVMFNLYSRZQS-UHFFFAOYSA-N
rxn:4:208100:222699,N#Cc1c(Cl)cncc1-c1ccc(C2CCCNC2)c(C(F)(F)F)c1,XRLDWUSEYKEDRH-UHFFFAOYSA-N
rxn:4:208105:222699,N#Cc1c(-c2ccc(C3CCCNC3)c(C(F)(F)F)c2)cnc(F)c1F,CMNXXFRAUHSXOJ-UHFFFAOYSA-N
rxn:4:210242:225674,Cc1nc2cc(-c3cnc(C4CCCCC4)cc3F)cc([N+](=O)[O-])c2o1,YSZXVKCPZQUPON-UHFFFAOYSA-N
rxn:4:217265:225201,N#Cc1cnn2c(-c3ccc(OC4CCCC4)c(F)c3F)cccc12,FGFDPCHXFZCKSG-UHFFFAOYSA-N
rxn:4:217340:224705,CC1CCN(c2ccc(-c3cc([N+](=O)[O-])cc4nc[nH]c34)c(F)c2F)CC1,HUFBJKWQYGZSPW-UHFFFAOYSA-N
rxn:4:224390:189619,CCN(C)Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C,HUCDVEZANMDESA-UHFFFAOYSA-N
rxn:4:174681:223311,O=C(OCC(F)(F)F)c1ccc(-c2cccc(C3CNC3)c2)cc1,HMJXVIJJABVKKA-UHFFFAOYSA-N
rxn:4:176376:223307,FC(F)(F)COc1ccc(-c2ccc3c(c2)CCNC3)cc1,FUNDSZLVDOCESJ-UHFFFAOYSA-N
rxn:4:178864:223200,FC(F)(F)Cc1ccc(-c2ccc(C3CCNC3)cc2)cc1Cl,YTSMEURRLQTHNL-UHFFFAOYSA-N
rxn:4:179268:223199,FC1(F)CC1Oc1ccc(-c2cccc(C3CCNC3)c2)cc1,XGJCCFGHWUVIEZ-UHFFFAOYSA-N
rxn:4:184403:224386,COC(=O)Cc1cc(C#N)c(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)cc1C(F)F,IAHUYRPXTKOMFK-UHFFFAOYSA-N
rxn:4:185754:225855,FC(F)(F)C(Oc1cncc(-c2cnc(-c3cccc(Cl)c3)nc2)c1)C(F)(F)F,RAVOLIZHKVVVLQ-UHFFFAOYSA-N
rxn:4:188148:223200,Fc1cc(-c2ccc(C3CCNC3)cc2)cnc1OCC(F)(F)F,DHWJLAVDJDXNIR-UHFFFAOYSA-N
rxn:4:191306:222925,Fc1nc(OC(F)F)ccc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,FUXDVRSSPWPGFI-UHFFFAOYSA-N
rxn:4:191310:223005,Fc1cc(-c2ccc(C3CCNCC3)c(Cl)c2)cnc1OC(F)F,XRRGOLYHWBYBOU-UHFFFAOYSA-N
rxn:4:191828:223312,COc1nc(C(F)(F)F)ccc1-c1ccc(C2CNC2)cc1,FJYUNXFGIDEXGO-UHFFFAOYSA-N
rxn:4:194517:222404,O=C1NC(=O)C(c2ccc(-c3ccc(-c4nc5cc(S(F)(F)(F)(F)F)ccc5o4)cc3)cc2)N1,IMKBXVNJFNBRGN-UHFFFAOYSA-N
rxn:4:195600:227314,Cc1cc(N=C=S)c(F)cc1-c1ccc(CC(C)C)nc1F,MYQPYESNCBRTHV-UHFFFAOYSA-N
rxn:4:195606:227283,Cc1c(Cl)cc(-c2cc(C#N)nc(C3CC3)c2)cc1[N+](=O)[O-],OVGJCZQIBXTQPX-UHFFFAOYSA-N
rxn:4:195613:225300,Cc1c(Cl)cc([N+](=O)[O-])cc1-c1ccc(OC2CCOCC2)nc1F,DPWNDHFAXCMRFH-UHFFFAOYSA-N
rxn:4:195643:224966,Cc1cc([N+](=O)[O-])cc(-c2ccc(OCC3CCOCC3)cc2)c1F,YXVNCWONOXGSJG-UHFFFAOYSA-N
rxn:4:196032:226675,CC(=O)c1cc(-c2cnc(C3CCCC3)nc2Cl)cnc1C,QZYKPPWFQKCTQI-UHFFFAOYSA-N
rxn:4:196157:227794,O=C1CC(c2ccc(-c3cc([N+](=O)[O-])cc(Cl)c3F)cn2)C1,YSZGYUJNOGTMFW-UHFFFAOYSA-N
rxn:4:196241:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cnc(C3CCC3)cc2Cl)c1,LKAAMZLFJRFVLN-UHFFFAOYSA-N
rxn:4:196616:228216,Fc1nc(C2COCCO2)ccc1-c1cncc(C2CC2)c1Cl,CQGSYKLPHUIROJ-UHFFFAOYSA-N
rxn:4:196866:228128,COc1ccc(-c2ccc(C3CCCOC3)nc2F)cc1C#N,BUPUUHXWEXQTLL-UHFFFAOYSA-N
rxn:4:196972:227682,N#Cc1cc(-c2ccc(C3CCCCC3)nc2F)cc([N+](=O)[O-])c1,PXGCIHCEQJZUQQ-UHFFFAOYSA-N
rxn:4:198274:222788,Cc1cnc(F)cc1-c1ccc(NC(=O)OC(C)(C)C)cc1F,UVZRFFLBBCGILZ-UHFFFAOYSA-N
rxn:4:202860:223306,FC(F)(F)COc1ncc(-c2ccc3c(c2)CNCC3)cn1,UKULLWRCEJMIIE-UHFFFAOYSA-N
rxn:4:202951:227312,CCC(C)c1ccc(-c2cc([N+](=O)[O-])cc(OC)c2C#N)c(F)n1,UCIVOYAKWIHBEG-UHFFFAOYSA-N
rxn:4:203006:226725,FC(F)(F)COc1cccc(-c2cnc(OCC3CC3)cn2)c1,WUEBXFJRATXFLS-UHFFFAOYSA-N
rxn:4:203146:228409,COc1ccc(F)c(-c2cnc(OCC3CCC3)cn2)c1Cl,BJGATWVCOAHDFX-UHFFFAOYSA-N
rxn:4:205024:225883,N#Cc1ccc([N+](=O)[O-])cc1-c1cnc(C2CCOCC2)c(Cl)c1,HBLSAZPTPCMKIK-UHFFFAOYSA-N
rxn:4:205024:226457,N#Cc1ccc([N+](=O)[O-])cc1-c1ccc(C2CCOC2)c(F)c1,NILVFWLHYZXXTP-UHFFFAOYSA-N
rxn:4:208049:222699,N#Cc1cc(Cl)c(-c2ccc(C3CCCNC3)c(C(F)(F)F)c2)cn1,FDWALQRPHSCGRJ-UHFFFAOYSA-N
rxn:4:208261:225808,C#Cc1ncc(-c2cc(OC3CCCC3)ncc2F)c(C)n1,ATTNZHCIEFMFBO-UHFFFAOYSA-N
rxn:4:217340:224022,O=[N+]([O-])c1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2[nH]cnc2c1,OXMZNDRSMARMSM-UHFFFAOYSA-N
rxn:4:176369:223311,FC(F)COc1ccc(-c2cccc(C3CNC3)c2)cc1Cl,KODFTZVDCWLZPY-UHFFFAOYSA-N
rxn:4:178746:223240,FC(F)=C(F)Oc1ccc(-c2ccc(C3CCNC3)nc2)cc1,VTOBGLCFJYNXSP-UHFFFAOYSA-N
rxn:4:180970:223130,OC1CN(Cc2ccc(-c3cc(F)c(C(F)F)cc3F)cc2)C1,HOYJJYRRGRUMDY-UHFFFAOYSA-N
rxn:4:181557:225881,CC(=O)c1cc(C)c(F)c(-c2ccc(C3CCOCC3)nc2F)c1,KCQVAXAQLJSBRI-UHFFFAOYSA-N
rxn:4:182101:222405,Cc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)c(C)c2C)cc1,HNPGAIRPJQWXNO-UHFFFAOYSA-N
rxn:4:183749:223312,FC(F)(F)Oc1ccc(-c2ccc(C3CNC3)cc2)c(OCCN2CCOCC2)c1,NVYLHHYVANESSZ-UHFFFAOYSA-N
rxn:4:193515:224390,Cc1cc(C(=O)N2CCC(F)(F)C2)c(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,YWIYXWOMIWOWOP-UHFFFAOYSA-N
rxn:4:194517:223312,FS(F)(F)(F)(F)c1ccc2oc(-c3ccc(-c4ccc(C5CNC5)cc4)cc3)nc2c1,KHAJWSSHHJFUMC-UHFFFAOYSA-N
rxn:4:195324:222803,CSc1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(Cl)n1,YNBIPTOKFHLCDQ-UHFFFAOYSA-N
rxn:4:195859:226675,FC1(F)CC1c1ccnc(-c2cnc(C3CCCC3)nc2Cl)c1,FZKRLCOGOBJLTQ-UHFFFAOYSA-N
rxn:4:196616:227020,Fc1nc(C2COCCO2)ccc1-c1cncc(C#CC2CC2)c1,CJCIMPZHQCKOCB-UHFFFAOYSA-N
rxn:4:196761:227794,O=C1CCOC(c2ccc(-c3cc([N+](=O)[O-])cc(Cl)c3F)cn2)C1,XFKDCBAEYCMZQP-UHFFFAOYSA-N
rxn:4:196954:228392,CN1CCC(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1,DTOWFWDRPSKTCZ-UHFFFAOYSA-N
rxn:4:197479:227794,CC12CC(c3ncc(-c4cc([N+](=O)[O-])cc(Cl)c4F)s3)(C1)C2,XTMWATMGZAMJOH-UHFFFAOYSA-N
rxn:4:198187:222985,Cc1nc(C2CCCNC2)ccc1-c1cnc(F)c(F)c1Cl,CCPILNNNAJBZTB-UHFFFAOYSA-N
rxn:4:201294:228021,CC(=O)c1cc(C)cc(-c2cnc(OCC3CC3)c(C#N)c2)c1,AXTQTSDTWAJOQT-UHFFFAOYSA-N
rxn:4:202860:223311,FC(F)(F)COc1ncc(-c2cccc(C3CNC3)c2)cn1,XGGVSFOZHMFUBC-UHFFFAOYSA-N
rxn:4:202951:226185,COc1cc([N+](=O)[O-])cc(-c2ccc(C3CCOCC3)cc2)c1C#N,JOTRQIFMCWRJPQ-UHFFFAOYSA-N
rxn:4:202978:228448,O=C([O-])[CH+]C=Cc1ncc(-c2ccc(C(F)F)cc2Cl)cn1,AJSVXLNXEYBJJU-UHFFFAOYSA-N
rxn:4:203067:226060,c1c(-c2cnc(OCC3CCO3)cn2)cc(C2CC2)cc1C1CC1,RAWQUWMQCMKHCH-UHFFFAOYSA-N
rxn:4:203067:227107,Cc1cc(-c2cnc(OCC3CCO3)cn2)c(F)c(C2CC2)c1,SBUICOJDGVGNJK-UHFFFAOYSA-N
rxn:4:205024:225852,N#Cc1ccc([N+](=O)[O-])cc1-c1cnc(C2CCCCC2)nc1Cl,UHFJNDZSUSQDJF-UHFFFAOYSA-N
rxn:4:205037:225852,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1cnc(C2CCCCC2)nc1Cl,OKKXTXLUKWKRDM-UHFFFAOYSA-N
rxn:4:205264:227311,CCC(C)c1cc(F)c(-c2cc([N+](=O)[O-])cc(C)c2C#N)cn1,OYVWOVFQFVEJAC-UHFFFAOYSA-N
rxn:4:208038:222699,N#Cc1cc(Cl)ncc1-c1ccc(C2CCCNC2)c(C(F)(F)F)c1,IVGUFJFVLNLIOF-UHFFFAOYSA-N
rxn:4:209479:228469,Cc1ncc([N+](=O)[O-])cc1-c1cnc(C2CCCC2)nc1Cl,QNABWXXWMCTQLF-UHFFFAOYSA-N
rxn:4:211594:222803,Fc1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c2[nH]cnc12,DHABYJXZSSFQDC-UHFFFAOYSA-N
rxn:4:211620:222803,Fc1n[nH]c2cc(-c3ccc(C4CCNC4)c(C(F)(F)F)c3)ccc12,UIZBBNDPCBNRHT-UHFFFAOYSA-N
rxn:4:216391:222699,N#Cc1ncc(-c2ccc(C3CCCNC3)c(C(F)(F)F)c2)c(Cl)n1,JQHORGSJYLJCRK-UHFFFAOYSA-N
rxn:4:217045:226155,CC(=O)c1cc(-c2cnc(N3CCCC3)nc2Cl)cc(C2CC2)c1,UGPDLLNCPZQDNE-UHFFFAOYSA-N
rxn:4:217545:225089,CCCCCOc1ccc(-c2cc([N+](=O)[O-])c(C)c3cn[nH]c23)c(F)c1F,KREOTHPUMCTSIV-UHFFFAOYSA-N
rxn:4:177675:222404,O=C1NC(=O)C(c2ccc(-c3ccc(-c4ccc(OC(F)(F)F)c(F)c4)cc3)cc2)N1,PEPOLKFRGNBHIU-UHFFFAOYSA-N
rxn:4:179733:226382,CC(=O)c1cc(-c2cnc(C3CCCCC3)nc2)cc(C(C)(F)F)c1,BTOQQNXXYALACI-UHFFFAOYSA-N
rxn:4:180959:223000,Fc1cc(C(F)F)ccc1-c1ccc(C2CCCNC2)c(F)c1,WRFLDKSOKODZPQ-UHFFFAOYSA-N
rxn:4:181008:223004,Fc1cc(-c2ccc(C(F)F)c(F)c2F)ccc1C1CCNCC1,OEUXYDMSXQEYHG-UHFFFAOYSA-N
rxn:4:181040:223000,Fc1cc(-c2ccc(C(F)(F)F)c(F)c2F)ccc1C1CCCNC1,YSNHSCYHVVNIQG-UHFFFAOYSA-N
rxn:4:181195:225923,Fc1ccc(C2CO2)cc1-c1cnc(OC2CCCC2)nc1Cl,CVMWGXGRDZBDKW-UHFFFAOYSA-N
rxn:4:181632:223312,Fc1cc(-c2ccc(C3CNC3)cc2)ccc1C1OCCO1,AFEWUYVQACUIAV-UHFFFAOYSA-N
rxn:4:184403:224390,COC(=O)Cc1cc(C#N)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C(F)F,ALBGOYRECNYENY-UHFFFAOYSA-N
rxn:4:187027:226815,O=C(c1cc(OC(F)(F)F)cc(-c2cnc(-c3ccsc3)nc2Cl)c1)N1CCC(F)(F)CC1,YGCKVIVMKGSQAV-UHFFFAOYSA-N
rxn:4:191790:223312,COc1cc([N+](=O)[O-])c(Cl)cc1-c1ccc(C2CNC2)cc1,NTNYUPSRKALDPO-UHFFFAOYSA-N
rxn:4:192164:225674,COCc1cc(-c2cnc(C3CCCCC3)cc2F)cnc1C,AQTONOJPVDKYBB-UHFFFAOYSA-N
rxn:4:192812:222394,O=C(N[C@H]1CC[C@H](O)CC1)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,NHOZFVLZDZNANR-HZCBDIJESA-N
rxn:4:194517:223280,FS(F)(F)(F)(F)c1ccc2oc(-c3ccc(-c4cnc(C5CCNC5)nc4)cc3)nc2c1,CKLXURAOIYJJRH-UHFFFAOYSA-N
rxn:4:194517:223307,FS(F)(F)(F)(F)c1ccc2oc(-c3ccc(-c4ccc5c(c4)CCNC5)cc3)nc2c1,KHIMNZAPAVRYBK-UHFFFAOYSA-N
rxn:4:194582:222404,O=C1NC(=O)C(c2ccc(-c3ccc(-c4cc5cc(S(F)(F)(F)(F)F)ccc5[nH]4)cc3)cc2)N1,GQJAQCITMUTNNQ-UHFFFAOYSA-N
rxn:4:194908:225677,Fc1nc(C2CCCCC2)ccc1-c1cc(C2CO2)on1,GBOJXLTYIVRIBY-UHFFFAOYSA-N
rxn:4:195062:223007,Fc1cc(-c2ccc(N=C=S)cc2Cl)cc(C2CCNCC2)c1,QKOUPJDACKSVBY-UHFFFAOYSA-N
rxn:4:195063:223004,Fc1cc(-c2ccc(N=C=S)c(Cl)c2)ccc1C1CCNCC1,YNXZWJFUOQJWAR-UHFFFAOYSA-N
rxn:4:195157:227515,CC(C)Oc1cnc(F)c(-c2cc(Cl)c(F)c([N+](=O)[O-])c2)c1,MEELWLODOITBBD-UHFFFAOYSA-N
rxn:4:195161:226730,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cnc(OC3CCC3)nc2Cl)c1,IMMUMZXZYVIHEE-UHFFFAOYSA-N
rxn:4:195165:222925,O=[N+]([O-])c1c(F)ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c1Cl,GLNIFEZXJXYFEX-UHFFFAOYSA-N
rxn:4:195704:223000,Cc1c(F)c(-c2ccc(C3CCCNC3)c(F)c2)cc([N+](=O)[O-])c1F,MHPWNMBDEFGNRV-UHFFFAOYSA-N
rxn:4:196526:228216,Fc1nc(C2CCOC2)ccc1-c1cncc(C2CC2)c1Cl,YNYUWSBMGKQLST-UHFFFAOYSA-N
rxn:4:196616:228207,Fc1ncc(C2CC2)cc1-c1ccc(C2COCCO2)nc1F,BFENDQMOOXSKDU-UHFFFAOYSA-N
rxn:4:196839:222405,O=C1NC(=O)C(c2cccc(-c3ccc(C4=CCCCC4)nc3)c2)N1,BFVDEPJZWRCULO-UHFFFAOYSA-N
rxn:4:196851:227718,Cc1nc(C2CCOC2)ccc1-c1ccc(OC(F)F)cc1F,ZOFVASISYVJIKF-UHFFFAOYSA-N
rxn:4:196972:228966,O=[N+]([O-])c1cncc(-c2ccc(C3CCCCC3)nc2F)c1,VJHWDSROLINPCR-UHFFFAOYSA-N
rxn:4:198286:223057,Cc1nc(Cl)c(F)cc1-c1cc(Cl)nc(C2CCCNC2)c1,ZOLZPBGLRYKHCV-UHFFFAOYSA-N
rxn:4:198300:222925,Cc1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c(Cl)[n+]1[O-],VBQSCPHNNSUAGU-UHFFFAOYSA-N
rxn:4:203190:228219,CC(C)c1cc(F)c(-c2cnc(OCC3CC(F)(F)C3)nc2)cn1,CZQILQHSAZRSMF-UHFFFAOYSA-N
rxn:4:205037:222494,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(NC(=O)OCc2ccccc2)cc1F,QQWPOGXCNWPZNL-UHFFFAOYSA-N
rxn:4:205264:227910,CCC(C)c1ccc(-c2cc([N+](=O)[O-])cc(C)c2C#N)cn1,FCGFSJGQKLFAOU-UHFFFAOYSA-N
rxn:4:205689:226134,Cc1c(-c2cnc(OC3CCOC3)nc2Cl)cc(C#N)cc1C1CC1,ZURSRQTZFTWRHK-UHFFFAOYSA-N
rxn:4:206027:228409,COc1ccc(F)c(-c2cnc(OC3CCCC3)cn2)c1Cl,FYOXQKUMENOLRT-UHFFFAOYSA-N
rxn:4:208093:222699,N#Cc1nc(F)ccc1-c1ccc(C2CCCNC2)c(C(F)(F)F)c1,FKQVPJSBMRCLTA-UHFFFAOYSA-N
rxn:4:217311:225577,N#Cc1cc(N2CCCC2)ccc1-c1cc([N+](=O)[O-])cc2cn[nH]c12,OGANZNFIVFVUBK-UHFFFAOYSA-N
rxn:4:176372:223240,FC(F)COc1cccc(-c2ccc(C3CCNC3)nc2)c1Cl,KVDSMFRDPHRIRE-UHFFFAOYSA-N
rxn:4:178748:222847,N#Cc1cc(-c2ccc(C#CC(F)(F)F)cc2)cc(C2CCCNC2)c1,IBIPSKQHGCPOOM-UHFFFAOYSA-N
rxn:4:179722:226572,CC(C)(F)C(=O)c1cc(F)cc(-c2cnc(OC3CCCC3)nc2)c1,IOOBEEKKUCWDMV-UHFFFAOYSA-N
rxn:4:186807:225835,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3ccc(F)cc3)nc2)c1)N1CCOCC1,RBGVBBOVQPFSPF-UHFFFAOYSA-N
rxn:4:188131:223198,FC(F)(F)COc1ccc(-c2cccc(CNC3CC3)c2)cn1,BQGWIMOAMQXTTP-UHFFFAOYSA-N
rxn:4:188147:223241,FC(F)(F)COc1ncc(-c2cncc(C3CCNC3)c2)cc1Cl,WHCVOZUEZRALBE-UHFFFAOYSA-N
rxn:4:188746:228216,FC1(F)CC1COc1ccc(-c2cncc(C3CC3)c2Cl)nc1,HXFUJSOQSGYCGI-UHFFFAOYSA-N
rxn:4:191771:223312,CSc1cc(-c2ccc(C3CNC3)cc2)cc([N+](=O)[O-])c1Cl,MYNIWLXDYULDKY-UHFFFAOYSA-N
rxn:4:191778:225881,COc1c(F)cc([N+](=O)[O-])cc1-c1ccc(C2CCOCC2)nc1F,LKUWQQFMLOFXNB-UHFFFAOYSA-N
rxn:4:191790:223306,COc1cc([N+](=O)[O-])c(Cl)cc1-c1ccc2c(c1)CNCC2,BZCFWRSOMSTZCV-UHFFFAOYSA-N
rxn:4:192843:223000,Fc1cc(C(F)(F)F)ccc1-c1ccc(-c2ccc(C3CCCNC3)c(F)c2)cn1,ZLBVDVJAGMBJEQ-UHFFFAOYSA-N
rxn:4:193148:224390,Cc1cc(CN2CCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,UVLKLGGJDMTNSE-UHFFFAOYSA-N
rxn:4:194517:223311,FS(F)(F)(F)(F)c1ccc2oc(-c3ccc(-c4cccc(C5CNC5)c4)cc3)nc2c1,JJKAAEBYAKDQRY-UHFFFAOYSA-N
rxn:4:194579:222404,O=C1NC(=O)C(c2ccc(-c3ccc(-c4cc5ccc(S(F)(F)(F)(F)F)cc5[nH]4)cc3)cc2)N1,OBQUPRVGCASGLR-UHFFFAOYSA-N
rxn:4:195074:225674,Fc1cc(C2CCCCC2)ncc1-c1cccc(N=C=S)c1F,JZYCNKVGQSYFPK-UHFFFAOYSA-N
rxn:4:195200:223004,Fc1cc(-c2ncc(Cl)cc2C(F)(F)F)ccc1C1CCNCC1,VZOICTWSPMFKPD-UHFFFAOYSA-N
rxn:4:195468:226675,Cc1c(C#N)cc(Cl)cc1-c1cnc(C2CCCC2)nc1Cl,RYBJNAOSJVIVOY-UHFFFAOYSA-N
rxn:4:196327:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(C3CC(F)(F)C3)nc2)c1,XYTXPIYQOOXUMQ-UHFFFAOYSA-N
rxn:4:196610:228221,Fc1cc(-c2ccc(C3COCCO3)nc2)cc(C2CC2)n1,RUYSIKSHTQHYME-UHFFFAOYSA-N
rxn:4:198323:223000,Cc1cc(Cl)nc(C)c1-c1ccc(C2CCCNC2)c(F)c1,QMNPUKIPCRXISY-UHFFFAOYSA-N
rxn:4:202951:225223,COc1cc([N+](=O)[O-])cc(-c2cnc(N3CCC(C)CC3)cc2F)c1C#N,FKKWNAKBKKJNOQ-UHFFFAOYSA-N
rxn:4:202978:227708,O=C([O-])[CH+]C=Cc1ncc(-c2ccc(OC(F)(F)F)cc2)cn1,LBGRCTKHTWGNEC-UHFFFAOYSA-N
rxn:4:205183:224012,COc1ncc([N+](=O)[O-])c(Cl)c1-c1cnc(-c2ccccc2C(F)(F)F)nc1Cl,ZAXMLISMFIZOOQ-UHFFFAOYSA-N
rxn:4:205259:227972,Cc1c(C#N)cc(-c2cncc(C3CCC3)c2)cc1[N+](=O)[O-],WCADJMUTDONUTF-UHFFFAOYSA-N
rxn:4:205264:226969,Cc1cc([N+](=O)[O-])cc(-c2ccc3c(c2)CCCC3=O)c1C#N,GAQCJMBEDJVWQN-UHFFFAOYSA-N
rxn:4:208219:225802,Fc1nc(OC2CCCC2)ccc1-c1nc(C2CC2)ns1,LIEIINIPDAYMLH-UHFFFAOYSA-N
rxn:4:208228:222803,COc1ncnc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c1Cl,XWHRGJAPWOYBIF-UHFFFAOYSA-N
rxn:4:208261:225813,C#Cc1ncc(-c2cc(F)c(OC(C)C)c(F)c2C)c(C)n1,XHLBZJMQSDZOEU-UHFFFAOYSA-N
rxn:4:208298:222998,CC#Cc1ncc(-c2cc(F)cc(C3CCCNC3)c2)cn1,QCMVKLPAAFPQGX-UHFFFAOYSA-N
rxn:4:208667:224645,COc1cc(C(=O)N2CCCC2)ccc1-c1cnc(-c2ccoc2)nc1Cl,LWSSBSBYDWXXKA-UHFFFAOYSA-N
rxn:4:209963:225566,CC1(COc2ccc(-c3cc([N+](=O)[O-])cc4cc[nH]c34)cc2)COC1,RYBLEUNIDPGKQF-UHFFFAOYSA-N
rxn:4:211165:222699,Fc1nc(Cl)ncc1-c1ccc(C2CCCNC2)c(C(F)(F)F)c1,NTVUAHFFHFLUJQ-UHFFFAOYSA-N
rxn:4:216392:224646,N#Cc1cc(-c2cnc(Cl)nc2C#N)ccc1OC1CCOCC1,OPTCRAQIMSXJKE-UHFFFAOYSA-N
rxn:4:216392:224705,CC1CCN(c2ccc(-c3cnc(Cl)nc3C#N)c(F)c2F)CC1,CVXJARSEWAIZLQ-UHFFFAOYSA-N
rxn:4:216448:222803,Cc1nc(C#N)c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)nc1Cl,XJEVVLPJCOIMLJ-UHFFFAOYSA-N
rxn:4:217311:224846,CCC1CCC(c2ccc(-c3cc([N+](=O)[O-])cc4cn[nH]c34)cc2)CC1,UTFZXFVDTSBRND-UHFFFAOYSA-N
rxn:4:217319:225053,CC1CCCCN1c1ccc(-c2cc([N+](=O)[O-])c3cn[nH]c3c2)c(F)c1,MQYLKOYSEQCTSS-UHFFFAOYSA-N
rxn:4:217329:225053,CC1CCCCN1c1ccc(-c2cc([N+](=O)[O-])c3cc[nH]c3n2)c(F)c1,OUDQEQVFITXMAP-UHFFFAOYSA-N
rxn:4:217545:225684,Cc1nc(C2CCOCC2)ccc1-c1cc([N+](=O)[O-])c(C)c2cn[nH]c12,NCOLZXWZODFHOS-UHFFFAOYSA-N
rxn:4:175671:222630,COc1cc(-c2ccccc2OC(F)(F)F)ccc1-c1cc(C2CCC2)nc(C2CCNCC2)c1,XZSDAXTZFFGEHG-UHFFFAOYSA-N
rxn:4:176438:223241,FC(F)(F)C(F)(F)Oc1ccc(-c2cncc(C3CCNC3)c2)c(Cl)c1,GTUHFFFXGVGSTN-UHFFFAOYSA-N
rxn:4:181254:226508,CC(=O)c1cc(F)c(-c2ccc(OCC3CC3)nc2F)c(F)c1,ZXOUQGPKHKUBCN-UHFFFAOYSA-N
rxn:4:181550:226508,CC(=O)c1cc(C)c(Cl)c(-c2ccc(OCC3CC3)nc2F)c1,SQKLGDIVCFUIQC-UHFFFAOYSA-N
rxn:4:188197:223200,FC(F)(F)C(F)(F)Oc1cncc(-c2ccc(C3CCNC3)cc2)c1,QBVXRDXRKPWFOJ-UHFFFAOYSA-N
rxn:4:188406:223311,FC(F)(F)CCc1ccc(-c2cccc(C3CNC3)c2)nc1,SYDVIMVLOURDTD-UHFFFAOYSA-N
rxn:4:188744:227798,COc1cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)ccc1C=C[N+](=O)[O-],RMTFXYKXMOPZFE-UHFFFAOYSA-N
rxn:4:189202:222615,CC(C)Cc1cc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)cc(C2CCNCC2)c1,SRUAREXAPQLPAY-UHFFFAOYSA-N
rxn:4:189248:224390,CN(C)CCc1ccc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,PZSVLIQVPMLHDW-UHFFFAOYSA-N
rxn:4:195068:226446,Cc1nc(C2CCOC2)ccc1-c1ccc(N=C=S)c(F)c1,MCPODCVYYUGJNO-UHFFFAOYSA-N
rxn:4:195172:225923,O=[N+]([O-])c1cc(-c2cnc(OC3CCCC3)nc2Cl)cc(F)c1Cl,WHOFHEGRXCGBRW-UHFFFAOYSA-N
rxn:4:195349:225677,COc1cc(-c2ccc(C3CCCCC3)nc2F)c(F)cn1,SLDJADVXHMEGNL-UHFFFAOYSA-N
rxn:4:195600:225799,Cc1cc(N=C=S)c(F)cc1-c1cncc(OC2CCOCC2)c1,YYZJSLGTONZVLR-UHFFFAOYSA-N
rxn:4:196616:228208,Fc1nc(C2COCCO2)ccc1-c1cc(C2CC2)cnc1Cl,ZDFMEAXOPSZPCV-UHFFFAOYSA-N
rxn:4:196839:228216,Clc1c(-c2ccc(C3=CCCCC3)nc2)cncc1C1CC1,URJSDDSLINPFNC-UHFFFAOYSA-N
rxn:4:198276:222925,Cc1cnc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cc1F,GQKSINMXWJVAND-UHFFFAOYSA-N
rxn:4:201247:225677,COC(=O)c1cc([N+](=O)[O-])cc(-c2ccc(C3CCCCC3)nc2F)c1C#N,WJRWKNCZMKZLFP-UHFFFAOYSA-N
rxn:4:202859:227958,FC(F)(F)COc1ccc(-c2ccnc(C3CCC3)c2)nn1,ZLOXZMYRDJXQCG-UHFFFAOYSA-N
rxn:4:202978:228392,O=C([O-])[CH+]C=Cc1ncc(-c2ccc(C(F)(F)F)cc2)cn1,ZKEMZNMAKIOMJG-UHFFFAOYSA-N
rxn:4:203154:227329,COc1ccc(C(C)=O)cc1-c1cnc(OCC2CCC2)nc1,UBOLOPZJORSDRL-UHFFFAOYSA-N
rxn:4:203190:223345,O=C1Cc2cccc(-c3cnc(OCC4CC(F)(F)C4)nc3)c2N1,XHXKTVCILLGJGL-UHFFFAOYSA-N
rxn:4:203190:225922,COc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)ccc1-c1ncon1,GQAZHNNRPPVUTL-UHFFFAOYSA-N
rxn:4:203190:228334,CCOc1cnc(F)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,AUPHCCKKHJIYDU-UHFFFAOYSA-N
rxn:4:203190:228773,CCc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cnc1Cl,QKRWFMVMCPKOML-UHFFFAOYSA-N
rxn:4:203242:222846,N#Cc1ccc(C2CCCNC2)cc1-c1cnc(-c2ccc(OC(F)(F)F)cc2)cn1,GZGWUMQASKFBLD-UHFFFAOYSA-N
rxn:4:205024:226441,N#Cc1ccc([N+](=O)[O-])cc1-c1ccc(N2CCCC2)cc1F,LXJLQBSVVXHYOU-UHFFFAOYSA-N
rxn:4:205045:225509,Cn1nc(C2CC2)c2ccc(-c3cc([N+](=O)[O-])cc(C#N)c3F)cc21,QXGDPIJVRMHRDM-UHFFFAOYSA-N
rxn:4:208038:223000,N#Cc1cc(Cl)ncc1-c1ccc(C2CCCNC2)c(F)c1,IMCALLKGPBUVQK-UHFFFAOYSA-N
rxn:4:208038:223002,N#Cc1cc(Cl)ncc1-c1ccc(C2CCNCC2)cc1F,ZFCYDVKYNVTNQP-UHFFFAOYSA-N
rxn:4:208042:222704,N#Cc1nc(Cl)ccc1-c1ccc(C2CCNCC2)c(C(F)(F)F)c1,AJLZFOQFWLJELS-UHFFFAOYSA-N
rxn:4:208105:224705,CC1CCN(c2ccc(-c3cnc(F)c(F)c3C#N)c(F)c2F)CC1,AWBKHBSWGDEFGZ-UHFFFAOYSA-N
rxn:4:210435:225674,Cc1cc2c([N+](=O)[O-])cc(-c3cnc(C4CCCCC4)cc3F)cc2[nH]1,ZMRVPYTWPKMLAI-UHFFFAOYSA-N
rxn:4:210843:225684,Cc1nc(C2CCOCC2)ccc1-c1cc(C)c2nc(C(C)C)[nH]c2c1,LRXADAFOYSLUSY-UHFFFAOYSA-N
rxn:4:217449:225320,COc1nc2cn[nH]c2cc1-c1ccc(N2CCOCC2)c(F)c1F,KCGHMLAFYJQZPT-UHFFFAOYSA-N
rxn:4:217545:224646,Cc1c([N+](=O)[O-])cc(-c2ccc(OC3CCOCC3)c(C#N)c2)c2[nH]ncc12,LLSVAOOOJDOOLO-UHFFFAOYSA-N
rxn:4:217545:225056,Cc1c([N+](=O)[O-])cc(-c2ccc(N3CCCC(C)C3)cc2F)c2[nH]ncc12,DQAFBIJAJDHSCH-UHFFFAOYSA-N
rxn:4:176368:223241,FC(F)(F)OCc1ccc(-c2cncc(C3CCNC3)c2)cc1,KAOBAAZHOZCWLJ-UHFFFAOYSA-N
rxn:4:181008:223166,Fc1c(-c2ccc(N3CCNCC3)nc2)ccc(C(F)F)c1F,GEPXVZYANNSMHE-UHFFFAOYSA-N
rxn:4:181252:225923,CC(=O)c1ccc(-c2cnc(OC3CCCC3)nc2Cl)c(F)c1F,OIIJZBPJEGNCBY-UHFFFAOYSA-N
rxn:4:181714:223312,CC1(c2ccc(-c3ccc(C4CNC4)cc3)cc2)CC1(F)F,KWTHLGQSOKYKJK-UHFFFAOYSA-N
rxn:4:181793:222405,O=C1NC(=O)C(c2cccc(-c3ccc(-c4ccc(F)cc4)c(F)c3Cl)c2)N1,DXUWUADSYGJRBG-UHFFFAOYSA-N
rxn:4:185715:223311,FC(F)(F)CCOc1ccc(-c2cccc(C3CNC3)c2)nc1,KRMSJMIYACPYAB-UHFFFAOYSA-N
rxn:4:188153:223241,FC(F)(F)Oc1ccc(-c2cncc(C3CCNC3)c2)c(N=C=S)c1,CSOOEDBBCKYRIJ-UHFFFAOYSA-N
rxn:4:188744:228383,COc1cc(-c2cnc(C(F)F)c(C)c2)ccc1C=C[N+](=O)[O-],PQIDQZWPGCLCLB-UHFFFAOYSA-N
rxn:4:188746:228570,FC1(F)CC1COc1ccc(-c2cncc(C3CC3)c2)nc1,HTDZWBQUFZOLFM-UHFFFAOYSA-N
rxn:4:189813:226815,COc1cc(C(=O)N2CCCC2)cc(-c2cnc(-c3ccsc3)nc2Cl)c1,NWXRTKHQXQZFKF-UHFFFAOYSA-N
rxn:4:189865:226814,COc1c(Cl)cc(C(=O)N2CCC(F)(F)C2)cc1-c1cnc(-c2ccco2)nc1Cl,SSMKYCJIWRAYCY-UHFFFAOYSA-N
rxn:4:189939:225837,COc1cc(C(=O)N2CCOCC2)ccc1-c1cnc(-c2ccc(Cl)cc2)nc1,XORDWECCCSOLBT-UHFFFAOYSA-N
rxn:4:191457:222925,COC(=O)c1nc(C)c(-c2ccc(C3CNC3)c(C(F)(F)F)c2)s1,UFRXQVPQEXDEKW-UHFFFAOYSA-N
rxn:4:192510:224386,CC(=O)c1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)cc(C2CC2)n1,SZYHGWIFXFTFQR-UHFFFAOYSA-N
rxn:4:192843:225156,O=C(c1ccc(F)c(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c1)N1CCCC1,MLCXVKUDOSXMAY-UHFFFAOYSA-N
rxn:4:195496:223063,Fc1cc(-c2ccc(S(F)(F)(F)(F)F)nc2)cc(C2CCNCC2)n1,BSDFPWJBMOHRGT-UHFFFAOYSA-N
rxn:4:195600:226025,Cc1cc(N=C=S)c(F)cc1-c1cnc(OC2CCOC2)nc1Cl,IABLOUCKEZMFMB-UHFFFAOYSA-N
rxn:4:195859:223147,FC1(F)CC1c1ccnc(-c2ccc(C3CNCCO3)cc2)c1,MRYJDXXCDIGKAN-UHFFFAOYSA-N
rxn:4:196112:226432,Cc1cc(-c2ccc(C3CCCC3)nc2F)cc([N+](=O)[O-])c1C,DOHHDAQPIQACDX-UHFFFAOYSA-N
rxn:4:196616:227894,N#C/C=C/c1cccc(-c2ccc(C3COCCO3)nc2F)c1,KXJIGYOHUNQDHN-DUXPYHPUSA-N
rxn:4:196616:228232,Fc1nc(C2COCCO2)ccc1-c1cnc(Cl)c(C2CC2)c1,ZKCSJYXHFULEDZ-UHFFFAOYSA-N
rxn:4:196616:228599,COc1ccc(-c2ccc(C3COCCO3)nc2F)cc1C,QZHRFAKDSSBGKU-UHFFFAOYSA-N
rxn:4:197020:228101,Cc1nc(C2CCCOC2)ccc1-c1cc(C#N)cc(C#N)c1,YDEZXFMXHDWLIW-UHFFFAOYSA-N
rxn:4:198481:222803,Fc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cc2sc(Cl)nc12,IKXHSKQPKRZSIF-UHFFFAOYSA-N
rxn:4:201205:224013,O=[N+]([O-])c1cnc(OCC(F)(F)F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,PRIXAVBOAKWFGD-UHFFFAOYSA-N
rxn:4:202978:228434,O=C([O-])[CH+]C=Cc1ncc(-c2ccc(C(F)F)c(F)c2)cn1,BYIPHRLAOYEFDO-UHFFFAOYSA-N
rxn:4:205010:225201,N#CCc1cc(-c2ccc(OC3CCCC3)c(F)c2F)cnc1F,ZDLSLDMQMKPYSW-UHFFFAOYSA-N
rxn:4:205037:222634,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(OCCNC2CCCC2)c(F)c1,DTDWRZJNIDEMKB-UHFFFAOYSA-N
rxn:4:205037:226197,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(C2CCCOC2)cc1,AACDWUQDZQSNHK-UHFFFAOYSA-N
rxn:4:208389:225868,Cc1ncc([N+](=O)[O-])cc1-c1ccc(N2CCOCC2)c(F)c1,PFKRXGMWLWHOKR-UHFFFAOYSA-N
rxn:4:210448:225881,Cc1nn(C(F)F)c2cc(-c3ccc(C4CCOCC4)nc3F)ccc12,XTZZYDGXWWIUFL-UHFFFAOYSA-N
rxn:4:211440:222803,FC(F)(F)c1cc(-c2ccc(Cl)c3[nH]cnc23)ccc1C1CCNC1,FULLIFKKZHAGNO-UHFFFAOYSA-N
rxn:4:217340:225728,CCCCOc1ccc(-c2cc([N+](=O)[O-])cc3nc[nH]c23)c(F)c1F,WDEXUXNYRAMJQA-UHFFFAOYSA-N
rxn:4:176366:223242,FC(F)(F)CSc1ccc(-c2ccnc(C3CCNC3)c2)cc1,OOHGECCMKICMCV-UHFFFAOYSA-N
rxn:4:178900:223241,FCc1cc(-c2cncc(C3CCNC3)c2)ccc1C(F)(F)F,WBTNHFOEBRZDCT-UHFFFAOYSA-N
rxn:4:179125:223312,CSc1c(C(F)(F)F)ccc(-c2ccc(C3CNC3)cc2)c1F,KYVWXQSNYHRFAX-UHFFFAOYSA-N
rxn:4:179733:226685,CC(=O)c1cc(-c2cnc(C3CCOCC3)nc2)cc(C(C)(F)F)c1,HRZAJJFJFIXUEV-UHFFFAOYSA-N
rxn:4:180084:227505,CC(=O)c1cc(-c2ccc(/C=C/[N+](=O)[O-])cc2)cc(C(C)C)c1,OKDCSMPVHHQRDT-CMDGGOBGSA-N
rxn:4:180930:223004,FCc1cc(F)c(F)cc1-c1ccc(C2CCNCC2)c(F)c1,XPBSRCRZTQBYSL-UHFFFAOYSA-N
rxn:4:187752:224390,CCOC(=O)C(=O)c1c[nH]c2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(C)cc12,UZSWALFNZSKBKH-UHFFFAOYSA-N
rxn:4:188744:228214,COc1cc(-c2cnc(C3CC3)cc2F)ccc1C=C[N+](=O)[O-],FPQIXPOVBCDAMY-UHFFFAOYSA-N
rxn:4:188744:228727,COc1cc(-c2cc(C)cnc2OC)ccc1C=C[N+](=O)[O-],XFNBSVFVEDBVHE-UHFFFAOYSA-N
rxn:4:191376:226730,C#Cc1cc(-c2cnc(OC3CCC3)nc2Cl)cc([N+](=O)[O-])c1,BRDFWOXYDAMBDH-UHFFFAOYSA-N
rxn:4:191593:227376,N#Cc1cc(C=C(F)F)cc(-c2cncc(N3CCCC3)c2)c1,DGJGAYIUTDUTJM-UHFFFAOYSA-N
rxn:4:192843:222982,O[C@@H]1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4F)nc3)cc2)C1,KZXCFMGQRJUAAA-LJQANCHMSA-N
rxn:4:194517:223200,FS(F)(F)(F)(F)c1ccc2oc(-c3ccc(-c4ccc(C5CCNC5)cc4)cc3)nc2c1,WWXRLGXIXGYKBF-UHFFFAOYSA-N
rxn:4:194924:225674,CC(=O)c1cnc(-c2cnc(C3CCCCC3)cc2F)s1,HYKHJJXVYIPNEI-UHFFFAOYSA-N
rxn:4:195161:225218,CC1CCCN(c2ncc(-c3cc([N+](=O)[O-])cc(Cl)c3F)cc2Cl)C1,IEXFVTAJMCVEPS-UHFFFAOYSA-N
rxn:4:195201:222985,Cc1nc(C2CCCNC2)ccc1-c1cc(C(F)(F)F)c(Cl)cn1,HDBXDYHTDLBPIT-UHFFFAOYSA-N
rxn:4:195642:226573,Cc1cc(F)c(-c2cnc(OC(C)(C)C)nc2C)cc1[N+](=O)[O-],KAYQZOXSTQGDSA-UHFFFAOYSA-N
rxn:4:196616:228524,Fc1nc(C2COCCO2)ccc1-c1cnc2c(c1)CCC2,RLXCCSZPDKDSLX-UHFFFAOYSA-N
rxn:4:196616:228570,Fc1nc(C2COCCO2)ccc1-c1cncc(C2CC2)c1,UQMCNDPHFHUKKI-UHFFFAOYSA-N
rxn:4:196868:228469,Cc1ncc([N+](=O)[O-])cc1-c1ccc(C2CCCCO2)nc1F,QXCZVXDYQVOPGV-UHFFFAOYSA-N
rxn:4:196954:227782,CN1CCC(c2ccc(-c3ccc(C(F)(F)F)nc3F)cc2)C1,IKMPAJMIJRSLST-UHFFFAOYSA-N
rxn:4:197095:222925,FC(F)(F)c1nc2ccc(-c3ccc(C4CNC4)c(C(F)(F)F)c3)cc2s1,GABAACAQBJXCIB-UHFFFAOYSA-N
rxn:4:198158:222699,Fc1cc(Cl)ncc1-c1ccc(C2CCCNC2)c(C(F)(F)F)c1,GLBXBFBZNUAIIB-UHFFFAOYSA-N
rxn:4:201804:225835,CN1CCN(C(=O)c2cc(OC(F)F)cc(-c3cnc(-c4ccc(F)cc4)nc3)c2)CC1,JCHVJNBKNUIGLN-UHFFFAOYSA-N
rxn:4:202978:226895,O=C([O-])[CH+]C=Cc1ncc(-c2cc(F)c(C(F)(F)F)cc2F)cn1,OSXJYGAWBVLSDV-UHFFFAOYSA-N
rxn:4:203006:223199,c1cc(-c2cnc(OCC3CC3)cn2)cc(C2CCNC2)c1,GWAODSFACFWLLL-UHFFFAOYSA-N
rxn:4:203154:228230,Clc1cc(-c2cnc(OCC3CCC3)nc2)cnc1C1CC1,ZLWJJVWODPQLDT-UHFFFAOYSA-N
rxn:4:204990:226235,CCCCOc1ccc(-c2c(F)c(C#N)c(F)c(F)c2C#N)c(C)n1,DPJAHPBSGZNRMI-UHFFFAOYSA-N
rxn:4:207613:222404,O=C1NC(=O)C(c2ccc(-c3ccc(-c4nc5cc(S(F)(F)(F)(F)F)ccc5[nH]4)cc3)cc2)N1,ASKUANIOQZVVPE-UHFFFAOYSA-N
rxn:4:208085:222699,N#Cc1cc(F)ncc1-c1ccc(C2CCCNC2)c(C(F)(F)F)c1,PNIVLAGTROZQED-UHFFFAOYSA-N
rxn:4:208105:222803,N#Cc1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cnc(F)c1F,YZLBFXHCAWVVMZ-UHFFFAOYSA-N
rxn:4:209578:225088,COc1cc(-c2cnc(-c3ccc(F)cc3C)cn2)ccc1OCCN(C)C,AKADNTARKUMFDX-UHFFFAOYSA-N
rxn:4:209675:226155,CC(=O)c1cc(-c2ccc(N3CCCCC3=O)cn2)cc(C2CC2)c1,VFSRUUGNTDFKRR-UHFFFAOYSA-N
rxn:4:210209:225881,COc1cc(-c2ccc(C3CCOCC3)nc2F)cn2ncc(Cl)c12,MWXORRSKPCMMPB-UHFFFAOYSA-N
rxn:4:217278:225197,N#Cc1c[nH]c2c(-c3cc(F)c(OC4CCCC4)c(Cl)c3)cncc12,DQQVWQBRULWHDA-UHFFFAOYSA-N
rxn:4:217364:225879,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)cc2F)c2c(Cl)n[nH]c2c1,FGDGFHHBSVPBEO-UHFFFAOYSA-N
rxn:4:218060:222699,FC(F)(F)c1cc(-c2cnc3[nH]cnc3c2Cl)ccc1C1CCCNC1,FKAQBUDJNPUJCS-UHFFFAOYSA-N
rxn:4:176369:223239,FC(F)COc1ccc(-c2cncc(C3CCCN3)c2)cc1Cl,JSHQISNCPGHJGB-UHFFFAOYSA-N
rxn:4:178064:223240,CCOc1ccc(-c2ccc(-c3ccc(C4CCNC4)nc3)cc2)c(F)c1F,HXSXORJYJGJZKG-UHFFFAOYSA-N
rxn:4:178747:223240,FC(F)=C(F)Oc1cccc(-c2ccc(C3CCNC3)nc2)c1,FNPRGEJTHDLJDW-UHFFFAOYSA-N
rxn:4:180460:222405,COc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)c(C)c2C)cc1,GDXFHNTWIZAIRW-UHFFFAOYSA-N
rxn:4:180958:223004,Fc1cc(-c2ccc(C3CCNCC3)c(F)c2)ccc1C(F)F,JGCZTDDEZWAAAC-UHFFFAOYSA-N
rxn:4:181259:223166,FS(F)(F)(F)(F)c1ccc(-c2ccc(N3CCNCC3)nc2)cc1,LQUWCKNKALQAJU-UHFFFAOYSA-N
rxn:4:181440:223004,Fc1cc(-c2ccc(F)c(C3CC3)c2)ccc1C1CCNCC1,LQANDHOPRDPOMN-UHFFFAOYSA-N
rxn:4:181523:226438,CC(=O)c1cc(C)cc(-c2cnc(C3CCCC3)cc2F)c1,YYUFENMFLQQTKQ-UHFFFAOYSA-N
rxn:4:181800:222405,O=C1NC(=O)C(c2cccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c2)N1,HUCUJMXISJHGMA-UHFFFAOYSA-N
rxn:4:188147:223312,FC(F)(F)COc1ncc(-c2ccc(C3CNC3)cc2)cc1Cl,NBTUNCJMDBQRDJ-UHFFFAOYSA-N
rxn:4:188746:228584,FC1(F)CC1COc1ccc(-c2ccnc(C3CC3)c2)nc1,WLUSSFLPDISZPW-UHFFFAOYSA-N
rxn:4:192510:224385,CC(=O)c1cc(-c2cnc(-c3ccccc3C(F)(F)F)nc2)cc(C2CC2)n1,JIIXLOYHLAMERT-UHFFFAOYSA-N
rxn:4:192841:223145,O=C1CCC(c2ccc(-c3cc(Cl)c(-c4ccc(C(F)(F)F)cc4)cn3)cc2)N1,FFYWFFLTCNTYHP-UHFFFAOYSA-N
rxn:4:192847:223312,c1cc(-c2ccc(C3CNC3)cc2)ncc1OC1CCCC1,MFNNGCITZLNENS-UHFFFAOYSA-N
rxn:4:195074:225683,Cc1nc(C2CCCOC2)ccc1-c1cccc(N=C=S)c1F,COMNGHAPGXTHCZ-UHFFFAOYSA-N
rxn:4:195496:223060,FS(F)(F)(F)(F)c1ccc(-c2cc(Cl)nc(C3CCNCC3)c2)cn1,LNQFCZHYWDDOPT-UHFFFAOYSA-N
rxn:4:196526:228232,Fc1nc(C2CCOC2)ccc1-c1cnc(Cl)c(C2CC2)c1,INYJUZNVNMMKRL-UHFFFAOYSA-N
rxn:4:196826:228216,Clc1c(-c2ccc(C3CCCCO3)cn2)cncc1C1CC1,VOZXPFIFZFRWPU-UHFFFAOYSA-N
rxn:4:196845:228101,N#Cc1cc(C#N)cc(-c2ccc(C3CCSCC3)nc2)c1,FBMVKZGYLOXQAX-UHFFFAOYSA-N
rxn:4:197015:224348,CN1CCO[C@H](c2ccc(-c3ccc(-c4cccc(C(F)(F)F)c4)nc3)cc2)C1,QKQHTXNGUUILSH-QFIPXVFZSA-N
rxn:4:201294:228338,N#Cc1cc(-c2cnc(OC3CCC3)s2)cnc1OCC1CC1,GHPPRNZBGPCPJH-UHFFFAOYSA-N
rxn:4:202855:223200,FC(F)(F)COc1cc(-c2ccc(C3CCNC3)cc2)ncn1,OTMFWMJJBCIWCK-UHFFFAOYSA-N
rxn:4:202978:226884,O=C([O-])[CH+]C=Cc1ncc(-c2c(F)cc(C(F)(F)F)cc2F)cn1,OCPNTFDBUHASDZ-UHFFFAOYSA-N
rxn:4:203154:227705,COc1cc(C(F)F)ncc1-c1cnc(OCC2CCC2)nc1,RTMPQNOKQADXTN-UHFFFAOYSA-N
rxn:4:204990:226275,Cc1cc(-c2c(F)c(C#N)c(F)c(F)c2C#N)cnc1OCC(C)C,FSZMESRUIHGORE-UHFFFAOYSA-N
rxn:4:205264:225217,Cc1cc([N+](=O)[O-])cc(-c2cnc(N3CCCC(C)C3)cc2F)c1C#N,RLGWEXQYSZXPBI-UHFFFAOYSA-N
rxn:4:208218:222925,COc1cc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cnn1,RNQJRNJKVFQAFD-UHFFFAOYSA-N
rxn:4:208261:225688,C#Cc1ncc(-c2cnc(C3CCCCC3)c(Cl)c2)c(C)n1,ZEJSKIYIWVDLTP-UHFFFAOYSA-N
rxn:4:210242:225684,Cc1nc2cc(-c3ccc(C4CCOCC4)nc3C)cc([N+](=O)[O-])c2o1,HUAHPTCYLOYYMN-UHFFFAOYSA-N
rxn:4:217340:225056,CC1CCCN(c2ccc(-c3cc([N+](=O)[O-])cc4nc[nH]c34)c(F)c2)C1,ITPVLXVRTKUBMQ-UHFFFAOYSA-N
rxn:4:217558:225217,CC1CCCN(c2cc(F)c(-c3cc([N+](=O)[O-])cc4ncn(C)c34)cn2)C1,QFXWPAJPJUVXGN-UHFFFAOYSA-N
rxn:4:217969:222699,FC(F)(F)c1cc(-c2cncc3nc[nH]c23)ccc1C1CCCNC1,GXVDCRBEJYWTHE-UHFFFAOYSA-N
rxn:4:228767:185754,CCc1cc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)cc(F)n1,DHOPAOVZBPGURG-UHFFFAOYSA-N
rxn:4:176366:223350,CCNCc1cncc(-c2ccc(SCC(F)(F)F)cc2)c1,ABNZEEAGVSTITJ-UHFFFAOYSA-N
rxn:4:178740:223242,O=C(c1ccc(-c2ccnc(C3CCNC3)c2)c(F)c1)C(F)F,YTXZDWSHEQCAGF-UHFFFAOYSA-N
rxn:4:178748:223280,FC(F)(F)C#Cc1ccc(-c2cnc(C3CCNC3)nc2)cc1,RRRLFUBHGYMTHF-UHFFFAOYSA-N
rxn:4:181008:223274,CNC(=O)c1ccc(-c2ccc(C(F)F)c(F)c2F)c(Cl)c1,FBGRODMNDQPZTQ-UHFFFAOYSA-N
rxn:4:181800:222396,O=C(NC1CCC(O)CC1)c1ccc(-c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)cc1,VLCGLLUACZWPFA-UHFFFAOYSA-N
rxn:4:189785:225314,COc1c(-c2cnc(-c3ccc(F)cc3)nc2Cl)cc([N+](=O)[O-])cc1C(C)(C)C,MXACZOWRSNYXBH-UHFFFAOYSA-N
rxn:4:191280:222985,Cc1nc(C2CCCNC2)ccc1-c1ncc(OC(F)F)cc1Cl,UCSDXCRTHYYNAV-UHFFFAOYSA-N
rxn:4:192812:222847,N#Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)cc(C2CCCNC2)c1,HGFZQDIZJSOQGP-UHFFFAOYSA-N
rxn:4:193285:225229,Cc1cccc(-c2ncc(-c3cc(C(=O)N4CCOCC4)cc(F)c3F)c(Cl)n2)c1,FSSAPQUMEXUQTN-UHFFFAOYSA-N
rxn:4:194517:223240,FS(F)(F)(F)(F)c1ccc2oc(-c3ccc(-c4ccc(C5CCNC5)nc4)cc3)nc2c1,RWPLZCKJVYXJHD-UHFFFAOYSA-N
rxn:4:194582:222405,O=C1NC(=O)C(c2cccc(-c3ccc(-c4cc5cc(S(F)(F)(F)(F)F)ccc5[nH]4)cc3)c2)N1,RZRFGUVRHDHLDL-UHFFFAOYSA-N
rxn:4:195140:222925,FC(F)(F)c1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cn1,DIMUPHRLIFXCGW-UHFFFAOYSA-N
rxn:4:195159:227413,O=[N+]([O-])c1cc(-c2cnc(C3CCC3)cc2F)c(Cl)cc1F,WOTYGXWKJXLJIL-UHFFFAOYSA-N
rxn:4:195197:222925,FC(F)(F)c1cnc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c(Cl)c1,OIWJCRGBAWJVMZ-UHFFFAOYSA-N
rxn:4:195244:222803,FC(F)(F)c1cc(-c2cnc(C(F)(F)F)c(Cl)c2)ccc1C1CCNC1,PEMRAHOELQNTIG-UHFFFAOYSA-N
rxn:4:195250:222803,O=[N+]([O-])c1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cc(F)c(F)c1F,FFVNQJAOPXLYPN-UHFFFAOYSA-N
rxn:4:195347:222803,COc1nccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c1F,MEOGGGUFXYIZMY-UHFFFAOYSA-N
rxn:4:195496:223239,FS(F)(F)(F)(F)c1ccc(-c2cncc(C3CCCN3)c2)cn1,JEVRTNAEADXJRE-UHFFFAOYSA-N
rxn:4:195621:227628,Cc1cc(F)c([N+](=O)[O-])cc1-c1cnc(C2CCC2)nc1Cl,GSPDTARWXNBVEC-UHFFFAOYSA-N
rxn:4:195820:227628,Fc1c(-c2cnc(C3CCC3)nc2Cl)cnc(Cl)c1C1CC1,NAZHRKCJEFGAOS-UHFFFAOYSA-N
rxn:4:196127:226155,CC(=O)c1cc(-c2ccc(C3OCCO3)cn2)cc(C2CC2)c1,LVGHAQNXCMOVGL-UHFFFAOYSA-N
rxn:4:196845:228455,COc1ncc(-c2ccc(C3CCSCC3)nc2)c(OC)n1,YTIUMDXCMTYMES-UHFFFAOYSA-N
rxn:4:196856:228216,Clc1c(-c2ccc(C3CCCCO3)nc2)cncc1C1CC1,XFICNXBYVVUWFB-UHFFFAOYSA-N
rxn:4:196868:226603,COC(=O)c1cc(F)c(C)c(-c2ccc(C3CCCCO3)nc2F)c1,TWXUDLOHRPYIPR-UHFFFAOYSA-N
rxn:4:198602:222925,FC(F)(F)c1cc(-c2cnc3c(c2)OCCO3)ccc1C1CNC1,WARCWCPVJNCTSB-UHFFFAOYSA-N
rxn:4:204990:226277,CC(C)(C)COc1ccc(-c2c(F)c(C#N)c(F)c(F)c2C#N)cn1,AAYKHDGTWNHITD-UHFFFAOYSA-N
rxn:4:204990:226278,Cc1nc(OCC(C)C)ccc1-c1c(F)c(C#N)c(F)c(F)c1C#N,DCOYCPABTSIYKY-UHFFFAOYSA-N
rxn:4:205059:226572,N#Cc1cc(C(F)(F)F)ncc1-c1cnc(OC2CCCC2)nc1,VMGVWFZTHYMREJ-UHFFFAOYSA-N
rxn:4:205264:227235,CCOc1ccc(-c2cc([N+](=O)[O-])cc(C)c2C#N)cc1C#N,GGEHUAYUSMMFIT-UHFFFAOYSA-N
rxn:4:205660:226603,COC(=O)c1cc(F)c(C)c(-c2cnc(OC3CCSC3)nc2)c1,DOPHJLBABSKBBX-UHFFFAOYSA-N
rxn:4:208008:225191,C#Cc1ccc(-c2cnc(OC3CCCCC3)cc2F)nn1,XZYODIDETGKMBI-UHFFFAOYSA-N
rxn:4:208064:222803,N#Cc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cnc1F,QTTWEKWVRONZDG-UHFFFAOYSA-N
rxn:4:208085:222704,N#Cc1cc(F)ncc1-c1ccc(C2CCNCC2)c(C(F)(F)F)c1,PYYVJCCKDTWRSV-UHFFFAOYSA-N
rxn:4:209655:225684,Cc1nc(C2CCOCC2)ccc1-c1cnc(C(C)(C)C)nc1C,YUKREUOTCVTZRL-UHFFFAOYSA-N
rxn:4:211127:222699,Cc1nnc(-c2ccc(C3CCCNC3)c(C(F)(F)F)c2)s1,PFYUDKQBOJAELX-UHFFFAOYSA-N
rxn:4:211159:222699,Fc1ncc(-c2ccc(C3CCCNC3)c(C(F)(F)F)c2)cn1,HECVAFZPEXDZNL-UHFFFAOYSA-N
rxn:4:217545:226605,Cc1c([N+](=O)[O-])cc(-c2cc(F)c(OC(C)C)cc2F)c2[nH]ncc12,ZSVBSLROHSMIEX-UHFFFAOYSA-N
rxn:4:176491:223241,COc1cc(OC(F)(F)F)ccc1-c1cncc(C2CCNC2)c1,OILFAUQKPUUWEP-UHFFFAOYSA-N
rxn:4:180997:223062,Fc1cc(C(F)(F)F)ccc1-c1cnc(C2CCNCC2)cc1F,RXYDLYVGSNLGQR-UHFFFAOYSA-N
rxn:4:181800:222394,O=C(N[C@H]1CC[C@H](O)CC1)c1ccc(-c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)cc1,VLCGLLUACZWPFA-WGSAOQKQSA-N
rxn:4:181800:222633,O=C(NCCN1CCCC1)c1ccc(-c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)cc1,WJJFTTXGBZUADH-UHFFFAOYSA-N
rxn:4:182396:222405,O=C1NC(=O)C(c2cccc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2)N1,DMHFXYAQBBWXFX-UHFFFAOYSA-N
rxn:4:185717:223311,FC(F)(F)CCOc1ccc(-c2cccc(C3CNC3)c2)cn1,JFFALKZFYYZBOP-UHFFFAOYSA-N
rxn:4:189248:224259,CN(C)CCc1ccc(F)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c1,QEGRUGZANNZLLT-UHFFFAOYSA-N
rxn:4:189663:226822,O=C(c1ccc(-c2cnc(-c3cccs3)nc2Cl)o1)N1CCC(CF)CC1,CVPWSGJZZLVGLH-UHFFFAOYSA-N
rxn:4:191281:223058,Fc1cc(-c2nccc(OC(F)F)c2Cl)cc(C2CCCNC2)n1,PIFRPCXYDLZEJB-UHFFFAOYSA-N
rxn:4:193731:224259,CC(c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1)N1CCC(=O)CC1,MJNJGUSGJBDVHZ-UHFFFAOYSA-N
rxn:4:194517:223127,Fc1cc(CNC2CC2)ccc1-c1ccc(-c2nc3cc(S(F)(F)(F)(F)F)ccc3o2)cc1,BUTWKTIHDUVILI-UHFFFAOYSA-N
rxn:4:194517:223185,FS(F)(F)(F)(F)c1ccc2oc(-c3ccc(-c4cnc(C5CNCCO5)nc4)cc3)nc2c1,ZJFVPHAHGKBXMV-UHFFFAOYSA-N
rxn:4:194579:223266,CNC(=O)c1ccc(F)cc1-c1ccc(-c2cc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)cc1,NNYLERDLZCGTGY-UHFFFAOYSA-N
rxn:4:194582:223378,FS(F)(F)(F)(F)c1ccc2[nH]c(-c3ccc(-c4cnc5c(c4)NCCO5)cc3)cc2c1,KLDICUJTLLEWNN-UHFFFAOYSA-N
rxn:4:195128:226446,Cc1nc(C2CCOC2)ccc1-c1cnc(F)c(C(F)F)c1,BCQRRTADJZLXPN-UHFFFAOYSA-N
rxn:4:195146:223007,Fc1cc(-c2ccc(N=C=S)c(F)c2Cl)cc(C2CCNCC2)c1,IUBYFEPDDQXHAL-UHFFFAOYSA-N
rxn:4:195152:222987,Cc1nc(C2CCNCC2)ccc1-c1cc(F)c(N=C=S)cc1F,FKXNZLQTTRYCFD-UHFFFAOYSA-N
rxn:4:195487:225802,Cc1cc(F)c(-c2ccc(OC3CCCC3)nc2F)cc1C#N,GJAHTLAVYBOSKP-UHFFFAOYSA-N
rxn:4:195643:226419,Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCCC3)cc2Cl)c1F,NUNMJUWZJCRIPX-UHFFFAOYSA-N
rxn:4:196616:228221,Fc1cc(-c2ccc(C3COCCO3)nc2F)cc(C2CC2)n1,WPSIUJOHHLJEOK-UHFFFAOYSA-N
rxn:4:196858:227779,O=[N+]([O-])c1cc(F)c(F)c(-c2cnc(C3CCOCC3)cc2Cl)c1,VABJVAQXRFJKLK-UHFFFAOYSA-N
rxn:4:198186:222699,Fc1cc(F)c(-c2ccc(C3CCCNC3)c(C(F)(F)F)c2)cn1,ATLLHANAEBKJRY-UHFFFAOYSA-N
rxn:4:198282:222925,Cc1c(F)cncc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,ZFCWWGXLPMLXHA-UHFFFAOYSA-N
rxn:4:202978:228437,O=C([O-])[CH+]C=Cc1ncc(-c2ccc(C(F)F)cc2F)cn1,SVOVGQGUIYAGHG-UHFFFAOYSA-N
rxn:4:202978:228444,O=C([O-])[CH+]C=Cc1ncc(-c2ccc(Cl)c(C(F)F)c2)cn1,CGBWBUQIWZGHPY-UHFFFAOYSA-N
rxn:4:203154:226834,FC(F)(F)COc1cncc(-c2cnc(OCC3CCC3)nc2)c1,UTAYACWIRZNFQJ-UHFFFAOYSA-N
rxn:4:203162:228223,O=[N+]([O-])c1cc(-c2ccc(C3CC3)nc2F)cnc1OC1CCC1,NUCYZFVQNPRSDT-UHFFFAOYSA-N
rxn:4:205024:225208,Cc1nc(N2CCCC(C)C2)ncc1-c1cc([N+](=O)[O-])ccc1C#N,XCYZWCRKHRSSDX-UHFFFAOYSA-N
rxn:4:206428:227682,N#Cc1cc(-c2ccc(C3CCOCC3)nc2C#N)cc([N+](=O)[O-])c1,HPNOGFCNMKHQEF-UHFFFAOYSA-N
rxn:4:208087:222699,N#Cc1cc(F)c(-c2ccc(C3CCCNC3)c(C(F)(F)F)c2)cn1,VUPQYHSYMQPFEW-UHFFFAOYSA-N
rxn:4:208105:222486,N#Cc1c(-c2cncc(-c3cncc(C4CCCCN4)c3)c2)cnc(F)c1F,RMAACCWRIJEGSK-UHFFFAOYSA-N
rxn:4:217311:224368,CN(C(=O)OC(C)(C)C)c1cc(-c2cc([N+](=O)[O-])cc3cn[nH]c23)cnc1Cl,RRQJPSHIULGAMY-UHFFFAOYSA-N
rxn:4:217558:226525,CCCOc1ccc(-c2cc([N+](=O)[O-])cc3ncn(C)c23)c(F)c1F,PIWNVISLDGHIKW-UHFFFAOYSA-N
rxn:4:225225:185754,Cc1ccccc1-c1ncc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)c(Cl)n1,XHRGLDYKQOLHGW-UHFFFAOYSA-N
rxn:4:225871:192812,O=C1C=CC(=O)N1c1cccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)c1,HXZJVIFGCPDABE-UHFFFAOYSA-N
rxn:4:176463:223200,COc1cc(OC(F)F)ccc1-c1ccc(C2CCNC2)cc1,VEXRPPVDDWXODQ-UHFFFAOYSA-N
rxn:4:178003:222405,COCc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)cc1,IHGHRMWMVOTRST-UHFFFAOYSA-N
rxn:4:179099:223241,COc1cc(C(F)(F)F)ccc1-c1cncc(C2CCNC2)c1,XFVQROQERBVOPL-UHFFFAOYSA-N
rxn:4:180084:226587,CC(=O)c1cc(-c2cnc(OC3CCC3)cc2F)cc(C(C)C)c1,VRMWPRCFIYSAJS-UHFFFAOYSA-N
rxn:4:181008:223147,Fc1c(-c2ccc(C3CNCCO3)cc2)ccc(C(F)F)c1F,SPMFTAZHGPPZCB-UHFFFAOYSA-N
rxn:4:181557:226508,CC(=O)c1cc(C)c(F)c(-c2ccc(OCC3CC3)nc2F)c1,MOSVBKILMYIQMN-UHFFFAOYSA-N
rxn:4:184427:225839,CCOC(=O)c1cc(-c2cnc(-c3cccc(F)c3)nc2)c(C#N)cc1C(F)F,JDLGNQOZHPQGMM-UHFFFAOYSA-N
rxn:4:188177:223312,O=[N+]([O-])c1cc(OC(F)F)c(F)cc1-c1ccc(C2CNC2)cc1,NESVFZXVVIIONH-UHFFFAOYSA-N
rxn:4:188709:227448,Fc1cc(-c2ccc(OCC3CC3)nc2)ccc1C1COC1,MKUOGDVGGKPPRJ-UHFFFAOYSA-N
rxn:4:188722:227283,N#Cc1cc(-c2ccc(OCC3CC3)nc2F)cc(C2CC2)n1,PQBMMTXXNAVYHX-UHFFFAOYSA-N
rxn:4:188744:226012,COc1cc(-c2ccc(OCC(F)(F)F)cc2F)ccc1C=C[N+](=O)[O-],CCVJWPKQPLRMLC-UHFFFAOYSA-N
rxn:4:188744:228716,COc1cc(-c2cnc(C#N)c(C)c2)ccc1C=C[N+](=O)[O-],DALVNUHGSGEZIY-UHFFFAOYSA-N
rxn:4:191459:222925,COC(=O)c1sc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)nc1C,STYHDWWTJJUKOQ-UHFFFAOYSA-N
rxn:4:191687:222925,CCOc1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c(F)n1,ZQUVLXNJKBRINW-UHFFFAOYSA-N
rxn:4:192812:225156,O=C(c1ccc(F)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)c1)N1CCCC1,WPADHADVQBSKJP-UHFFFAOYSA-N
rxn:4:195146:222849,N#Cc1cc(-c2ccc(N=C=S)c(F)c2Cl)ccc1C1CCNCC1,UPMNHXOLSRWIAS-UHFFFAOYSA-N
rxn:4:195146:223065,Fc1cc(N2CCNCC2)ccc1-c1ccc(N=C=S)c(F)c1Cl,LTJAEGAHZHORBM-UHFFFAOYSA-N
rxn:4:195172:226446,Cc1nc(C2CCOC2)ccc1-c1cc(F)c(Cl)c([N+](=O)[O-])c1,BPVRKXOQPNBDPQ-UHFFFAOYSA-N
rxn:4:195632:225684,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCOCC3)nc2C)c1Cl,FDFPMZINGOLKRQ-UHFFFAOYSA-N
rxn:4:196853:228101,N#Cc1cc(C#N)cc(-c2ccc(C3CCCOC3)nc2)c1,SBYOHBXOAQGEMT-UHFFFAOYSA-N
rxn:4:196882:224331,O=C1CC(=O)CC(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cn2)C1,CJYBMLBZZAXWPR-UHFFFAOYSA-N
rxn:4:197855:224331,O=C1c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2CN1C1CCOC1,VDMBMJMRWSTCLG-UHFFFAOYSA-N
rxn:4:198282:222787,Cc1c(F)cncc1-c1ccc(NC(=O)OC(C)(C)C)cc1Cl,MBTWOBMBDIBVHS-UHFFFAOYSA-N
rxn:4:198685:222803,Cc1cc2oc(Cl)nc2cc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,XWSONVJPKGLLOS-UHFFFAOYSA-N
rxn:4:201294:228139,COc1cc(C#N)cc(-c2cnc(OCC3CC3)c(C#N)c2)c1,JOAFMHGOCPPSSV-UHFFFAOYSA-N
rxn:4:205183:224390,COc1ncc([N+](=O)[O-])c(Cl)c1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,KNSWGEGGVHWEEP-UHFFFAOYSA-N
rxn:4:206011:226134,Cc1c(-c2cnc(-c3ccccc3C(F)(F)F)nc2Cl)cc(C#N)cc1C1CC1,SCODQNHPGYGERA-UHFFFAOYSA-N
rxn:4:206243:225855,O=C(c1cncc(-c2cnc(-c3cccc(Cl)c3)nc2)c1)N1CCC(F)(F)C1,VFOLDDBDHHCUNR-UHFFFAOYSA-N
rxn:4:208038:223004,N#Cc1cc(Cl)ncc1-c1ccc(C2CCNCC2)c(F)c1,LWRSOKMFXXQDGK-UHFFFAOYSA-N
rxn:4:208154:222803,O=[N+]([O-])c1cc(Cl)ncc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,HTSNBZXTOOGORF-UHFFFAOYSA-N
rxn:4:215320:225677,N#Cc1ncc([N+](=O)[O-])cc1-c1ccc(C2CCCCC2)nc1F,KJHLKZVEHMHYDR-UHFFFAOYSA-N
rxn:4:217311:224575,CC1CCN(c2ccc(-c3cc([N+](=O)[O-])cc4cn[nH]c34)c(C#N)c2)CC1,KVUYXPADYGRUJT-UHFFFAOYSA-N
rxn:4:217311:225764,CCCOc1c(F)c(C)cc(-c2cc([N+](=O)[O-])cc3cn[nH]c23)c1F,AMNUWEHROUFCBR-UHFFFAOYSA-N
rxn:4:174346:223241,COc1cc(OCc2ccccc2)cc(OC)c1-c1cncc(C2CCNC2)c1,GAPAGNRGYAHJQO-UHFFFAOYSA-N
rxn:4:179129:223241,COc1cc(C(F)(F)F)c(F)cc1-c1cncc(C2CCNC2)c1,CUDUMELECJNGAV-UHFFFAOYSA-N
rxn:4:180052:222405,O=C1NC(=O)C(c2cccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c2)N1,JPXJOGJOXDLODG-UHFFFAOYSA-N
rxn:4:180084:227787,CC(=O)c1cc(-c2cc(Cl)c(F)c([N+](=O)[O-])c2)cc(C(C)C)c1,MVCGAAUCAMRKHL-UHFFFAOYSA-N
rxn:4:180959:223004,Fc1cc(C(F)F)ccc1-c1ccc(C2CCNCC2)c(F)c1,GUMSHFHGXPPFQA-UHFFFAOYSA-N
rxn:4:189248:224001,CN(C)CCc1ccc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)c(Cl)c2)c1,SAKZPXLMLAJOSU-UHFFFAOYSA-N
rxn:4:191315:222803,FC(F)(F)Oc1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(Cl)n1,ATHQYOJJFPZUFS-UHFFFAOYSA-N
rxn:4:191328:226432,CCC(=O)c1cnc(-c2ccc(C3CCCC3)nc2F)s1,OWYHODHSHNXXMS-UHFFFAOYSA-N
rxn:4:191398:224001,O=C(c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)c(Cl)c2)cnc1F)C(F)F,FODBAJBEZDCSQO-UHFFFAOYSA-N
rxn:4:192323:226155,COc1cc(-c2cc(C(C)=O)cc(C3CC3)c2)cnc1C1CC1,FKMLXVGJZCKTED-UHFFFAOYSA-N
rxn:4:194579:223385,ON=Cc1ccc(Cl)c(-c2ccc(-c3cc4ccc(S(F)(F)(F)(F)F)cc4[nH]3)cc2)c1,MFFNZFZIGGOSFU-UHFFFAOYSA-N
rxn:4:194945:223000,N#Cc1cc(Cl)ccc1-c1ccc(C2CCCNC2)c(F)c1,RDDOVQFHBWHFKR-UHFFFAOYSA-N
rxn:4:195007:225677,N#Cc1c(F)c(F)cc(-c2ccc(C3CCCCC3)nc2F)c1F,HTPOWGUZXBLMRH-UHFFFAOYSA-N
rxn:4:195034:223000,Fc1cc(-c2ccc(N=C=S)cc2)ccc1C1CCCNC1,BWERBOCAFNVENJ-UHFFFAOYSA-N
rxn:4:195146:223145,O=C1CCC(c2ccc(-c3ccc(N=C=S)c(F)c3Cl)cc2)N1,KTXHQMMFIPMVGQ-UHFFFAOYSA-N
rxn:4:195628:226438,Cc1ccc([N+](=O)[O-])c(F)c1-c1cnc(C2CCCC2)cc1F,RZPRBVPKDSTTCX-UHFFFAOYSA-N
rxn:4:195975:222511,O=C(NC1CCCCC1)c1cc(-c2ccc(-c3cscn3)cc2F)cc([N+](=O)[O-])c1,MQLLYFNHZUDBQG-UHFFFAOYSA-N
rxn:4:196519:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(C3CCOC3)nc2)c1,MXXOTWYYZOKXAU-UHFFFAOYSA-N
rxn:4:198186:222803,Fc1cc(F)c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cn1,VMGLIVCVDVXROE-UHFFFAOYSA-N
rxn:4:202851:226340,N#Cc1cc(-c2cnc(OCC(F)F)nc2)c(Cl)c(C2CC2)c1,JXUSYHYLNIVFHU-UHFFFAOYSA-N
rxn:4:202951:225234,COc1cc([N+](=O)[O-])cc(-c2ccc(N3CCCCC3)c(F)c2F)c1C#N,JRAXHHDLBACYRJ-UHFFFAOYSA-N
rxn:4:203006:227491,c1nc(OC2CCC2)ncc1-c1cnc(OCC2CC2)cn1,AIJURYWYPVFXFS-UHFFFAOYSA-N
rxn:4:203006:227514,CC(C)Oc1cc(-c2cnc(OCC3CC3)cn2)cc(Cl)n1,MYNALTBKSNFCHK-UHFFFAOYSA-N
rxn:4:203146:228247,CC(=O)c1ccc(F)c(-c2cnc(OCC3CCC3)cn2)c1,OMHQVUPZWFABID-UHFFFAOYSA-N
rxn:4:203154:228311,CCCc1ncc(-c2cnc(OCC3CCC3)nc2)c(Cl)n1,SHDPSYHJYDTREH-UHFFFAOYSA-N
rxn:4:204990:226293,N#Cc1c(F)c(F)c(C#N)c(-c2ccc(OCC3CC3)c(Cl)c2)c1F,RQRIWUIYHYJDQX-UHFFFAOYSA-N
rxn:4:205024:226181,N#Cc1ccc([N+](=O)[O-])cc1-c1ccc(C2=CCCCC2)nc1,CUFRJMCZDLWRJY-UHFFFAOYSA-N
rxn:4:205045:226595,CC(C)Oc1c(Cl)ccc(-c2cc([N+](=O)[O-])cc(C#N)c2F)c1F,QBIYLQUXVJGALJ-UHFFFAOYSA-N
rxn:4:205264:227961,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CC3)nc2C)c1C#N,GREOUJFHXMLBFO-UHFFFAOYSA-N
rxn:4:205981:226134,Cc1c(-c2cnc(-c3ccccc3C(F)(F)F)cn2)cc(C#N)cc1C1CC1,VYFXPKYZLSTWLV-UHFFFAOYSA-N
rxn:4:205983:225900,CN(C)Cc1ccc([N+](=O)[O-])cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nn1,MHKVAGGNFOSPRX-UHFFFAOYSA-N
rxn:4:209724:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cnc(C3CCCCC3)cn2)c1,VNQSCFSOMDSJOH-UHFFFAOYSA-N
rxn:4:209970:225223,CC1CCN(c2cc(F)c(-c3cc([N+](=O)[O-])c4cc[nH]c4c3)cn2)CC1,NOBALAZMBAXLJQ-UHFFFAOYSA-N
rxn:4:215320:224977,N#Cc1cc(-c2cc([N+](=O)[O-])cnc2C#N)ccc1N1CCCCC1,ZSUDROJSXJLHBD-UHFFFAOYSA-N
rxn:4:215320:225852,N#Cc1ncc([N+](=O)[O-])cc1-c1cnc(C2CCCCC2)nc1Cl,FEOVEBQZBRHYHL-UHFFFAOYSA-N
rxn:4:217234:225320,N#Cc1cc2c(-c3ccc(N4CCOCC4)c(F)c3F)cncc2[nH]1,PJSMPNATMPRQJW-UHFFFAOYSA-N
rxn:4:217338:226005,O=[N+]([O-])c1cc(-c2ccc(OCC(F)(F)F)c(F)c2)c2cn[nH]c2c1,VBPSYVYVRWNNRD-UHFFFAOYSA-N
rxn:4:217545:226356,COc1cc(-c2cc([N+](=O)[O-])c(C)c3cn[nH]c23)c(Cl)cc1C1CC1,MWZJJZNWXSELNN-UHFFFAOYSA-N
rxn:4:224348:197855,O=C1c2ccc(-c3ccc(-c4cccc(C(F)(F)F)c4)nc3)cc2CN1C1CCOC1,ZMTMRKYUZKTHAQ-UHFFFAOYSA-N
rxn:4:179733:226414,CC(=O)c1cc(-c2ccc(C3=NCCCO3)cc2)cc(C(C)(F)F)c1,KTGQVBXDRHDDGJ-UHFFFAOYSA-N
rxn:4:181008:222886,N#Cc1cc(N2CCNCC2)ccc1-c1ccc(C(F)F)c(F)c1F,KFVQMKVDIRUBNP-UHFFFAOYSA-N
rxn:4:181640:223312,Fc1cc(-c2ccc(C3CNC3)cc2)cc(C2OCCO2)c1,YZEQOYWIQIPTKA-UHFFFAOYSA-N
rxn:4:186815:224013,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(OC(F)(F)F)c1)N1CCOCC1,LPGKYMXDXXKUBE-UHFFFAOYSA-N
rxn:4:191209:222803,CC(=O)Oc1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)s1,SMZIFXDVIBPTSA-UHFFFAOYSA-N
rxn:4:191756:226508,CC(=O)c1ccc(C#N)c(-c2ccc(OCC3CC3)nc2F)c1,AMVRSGWUAMAUJB-UHFFFAOYSA-N
rxn:4:192841:222850,N#Cc1ccc(C2CCNCC2)cc1-c1cc(Cl)c(-c2ccc(C(F)(F)F)cc2)cn1,WMDCMPMWQSSXLM-UHFFFAOYSA-N
rxn:4:193321:223312,c1cc(C2CNC2)ccc1-c1ccc(OC2CCCCC2)nc1,XPKKHMQUEWHVGW-UHFFFAOYSA-N
rxn:4:195151:222987,Cc1nc(C2CCNCC2)ccc1-c1ccc(N=C=S)c(F)c1F,DOIFUNLQCOLIHR-UHFFFAOYSA-N
rxn:4:195153:222925,O=[N+]([O-])c1cc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c(F)cc1Cl,YJOUCCIIFDMCCD-UHFFFAOYSA-N
rxn:4:195283:223062,Fc1cc(C2CCNCC2)ncc1-c1cc(C2CC2)ns1,SIYSAOCRLNDWNI-UHFFFAOYSA-N
rxn:4:195318:225923,COc1cc(-c2cnc(OC3CCCC3)nc2Cl)cc(Cl)n1,HLVYYNSLUPJYGW-UHFFFAOYSA-N
rxn:4:195496:223058,Fc1cc(-c2ccc(S(F)(F)(F)(F)F)nc2)cc(C2CCCNC2)n1,OBRBDTDVLNEQGM-UHFFFAOYSA-N
rxn:4:195599:227625,Cc1cc(-c2cnc(C3CCCO3)nc2)c(Cl)cc1N=C=S,FLCPVQSTFHFWCV-UHFFFAOYSA-N
rxn:4:195613:225881,Cc1c(Cl)cc([N+](=O)[O-])cc1-c1ccc(C2CCOCC2)nc1F,BAJGTPSGOPCQKK-UHFFFAOYSA-N
rxn:4:195667:223000,Cc1nc(-c2ccc(C3CCCNC3)c(F)c2)ccc1C(F)(F)F,WJUKNSIUMXTLJC-UHFFFAOYSA-N
rxn:4:196845:228204,Cc1cc(C#N)c(F)c(-c2ccc(C3CCSCC3)nc2)c1,LERXQYXSJFDYPO-UHFFFAOYSA-N
rxn:4:196868:228208,Fc1nc(C2CCCCO2)ccc1-c1cc(C2CC2)cnc1Cl,XASJSELHCOOEKD-UHFFFAOYSA-N
rxn:4:198270:222925,Cc1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)nc1F,VLCBHIJDGSSMMH-UHFFFAOYSA-N
rxn:4:202835:226382,N#Cc1cc(-c2cnc(C3CCCCC3)nc2)cnc1OC(F)F,DSBIOGKMAIKFAN-UHFFFAOYSA-N
rxn:4:203006:227527,CCOc1ccc(F)c(-c2cnc(OCC3CC3)cn2)c1Cl,RTTRQUVVTHINGQ-UHFFFAOYSA-N
rxn:4:203017:227107,Cc1cc(-c2cnc(OCC3CC3)nc2)c(F)c(C2CC2)c1,DVNJVDONZZLWRF-UHFFFAOYSA-N
rxn:4:203154:228109,CCc1cc(-c2cnc(OCC3CCC3)nc2)cc(C#N)n1,YHMZRTXLWOJFJS-UHFFFAOYSA-N
rxn:4:203154:228203,CC(C)c1ccc(-c2cnc(OCC3CCC3)nc2)c(Cl)n1,HTXWXOJJXKVELA-UHFFFAOYSA-N
rxn:4:204990:225677,N#Cc1c(F)c(F)c(C#N)c(-c2ccc(C3CCCCC3)nc2F)c1F,XVZDMJABJRXWGZ-UHFFFAOYSA-N
rxn:4:204990:226145,N#Cc1c(F)c(F)c(C#N)c(-c2ccc(OC3CCCC3)cc2)c1F,ZEXSHHQHFIVTRA-UHFFFAOYSA-N
rxn:4:205024:226572,N#Cc1ccc([N+](=O)[O-])cc1-c1cnc(OC2CCCC2)nc1,JBBQBKMXECZAAN-UHFFFAOYSA-N
rxn:4:205264:226329,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3(C#N)CC3)c(F)c2)c1C#N,OYWAOQCBUFEVPO-UHFFFAOYSA-N
rxn:4:206011:226155,CC(=O)c1cc(-c2cnc(-c3ccccc3C(F)(F)F)nc2Cl)cc(C2CC2)c1,FDVOWJHTXPJASV-UHFFFAOYSA-N
rxn:4:208045:225191,N#Cc1cc(Cl)cnc1-c1cnc(OC2CCCCC2)cc1F,RQWWTROBOZKFHU-UHFFFAOYSA-N
rxn:4:208231:222699,COc1nc(Cl)ncc1-c1ccc(C2CCCNC2)c(C(F)(F)F)c1,XKUKHBCBBJXQFK-UHFFFAOYSA-N
rxn:4:208261:225536,C#Cc1ncc(-c2ccc(OCC(C)C)c(C#N)c2)c(C)n1,PCXOHNKDFYSFGE-UHFFFAOYSA-N
rxn:4:215320:225849,N#Cc1ncc([N+](=O)[O-])cc1-c1cnc(N2CCCCC2)cc1F,LOSZIWQWXHFHDX-UHFFFAOYSA-N
rxn:4:215320:225859,N#Cc1ncc([N+](=O)[O-])cc1-c1cnc(N2CCCCC2)c(Cl)c1,FOJDZLNPWZXPQO-UHFFFAOYSA-N
rxn:4:217139:226155,CC(=O)c1cc(-c2cnc(N3CCC(F)(F)C3)c(C)n2)cc(C2CC2)c1,SGIPJHGMIRVLPT-UHFFFAOYSA-N
rxn:4:217545:225165,COc1cc(-c2cc([N+](=O)[O-])c(C)c3cn[nH]c23)ccc1N1CCOCC1,PTKGNVVUVYNQMZ-UHFFFAOYSA-N
rxn:4:217545:226597,Cc1c([N+](=O)[O-])cc(-c2cc(F)c(OC(C)C)c(F)c2)c2[nH]ncc12,HGIZWOVGKFVLRT-UHFFFAOYSA-N
rxn:4:176404:223360,CNCc1cccc(-c2ccc(OCC(F)(F)F)cc2F)c1F,KMNMQZLZCNRKAC-UHFFFAOYSA-N
rxn:4:176433:223242,Fc1c(OCC(F)(F)F)ccc(-c2ccnc(C3CCNC3)c2)c1Cl,IXRTWZBJFGUGEH-UHFFFAOYSA-N
rxn:4:178666:223200,Fc1cc(-c2ccc(C3CCNC3)cc2)ccc1OC(F)(F)F,FXKKOVOFROEGAI-UHFFFAOYSA-N
rxn:4:183507:224390,CCOC(=O)Cc1cc(C#N)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C(F)F)c1,MQAXFURFUPRZES-UHFFFAOYSA-N
rxn:4:185736:225881,O=[N+]([O-])c1cc(OCC(F)(F)F)cc(-c2ccc(C3CCOCC3)nc2F)c1,FUKYNNNCRLOJNL-UHFFFAOYSA-N
rxn:4:188746:228524,FC1(F)CC1COc1ccc(-c2cnc3c(c2)CCC3)nc1,NXSYTDIOLWAWAM-UHFFFAOYSA-N
rxn:4:189072:228021,CC(=O)c1cc(C)cc(-c2cnc(OCC3CC3)c(C)c2)c1,FSBOUDZTYVELHJ-UHFFFAOYSA-N
rxn:4:189198:226155,CC(=O)c1cc(-c2ccc(-c3cccc(OC(F)(F)F)c3)nc2)cc(C2CC2)c1,FTBNROZUMQOTTI-UHFFFAOYSA-N
rxn:4:189785:224390,COc1c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])cc1C(C)(C)C,KABLWKSHBNKDJP-UHFFFAOYSA-N
rxn:4:191246:222803,CCOc1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)s1,FWAKDMIPCJQETR-UHFFFAOYSA-N
rxn:4:191260:226508,C#Cc1cc(-c2ccc(OCC3CC3)nc2F)cc(C#C)n1,FBAZECIZDQEIMQ-UHFFFAOYSA-N
rxn:4:191359:226508,O=C(CF)c1cncc(-c2ccc(OCC3CC3)nc2F)c1,IDECBZYRJAPWOJ-UHFFFAOYSA-N
rxn:4:192201:224386,CC(=O)c1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)cc(C(C)=O)n1,APGBLIIBGKUEGA-UHFFFAOYSA-N
rxn:4:192812:226276,COc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)cc1CN(C)C,BACJVPWJVVTNTQ-UHFFFAOYSA-N
rxn:4:194517:223197,FS(F)(F)(F)(F)c1ccc2oc(-c3ccc(-c4ccc(CNC5CC5)cc4)cc3)nc2c1,LQHDAGVIHQDAAU-UHFFFAOYSA-N
rxn:4:194582:222885,O=C(NC1CCOC1)c1ccc(-c2ccc(-c3cc4cc(S(F)(F)(F)(F)F)ccc4[nH]3)cc2)cc1,LJXMTOKBSHHOQB-UHFFFAOYSA-N
rxn:4:195158:222925,O=[N+]([O-])c1c(Cl)ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c1F,HVWLIZVETSQYCP-UHFFFAOYSA-N
rxn:4:195172:225601,N#CC1(c2ccc(-c3cc(F)c(Cl)c([N+](=O)[O-])c3)c(F)c2)CCC1,NFFPJRMVODEXBF-UHFFFAOYSA-N
rxn:4:195369:225881,CSc1ncc(-c2ccc(C3CCOCC3)nc2F)cc1F,MZQZDLZPFQITGF-UHFFFAOYSA-N
rxn:4:195613:226665,Cc1c(Cl)cc([N+](=O)[O-])cc1-c1cnc(C2CCCOC2)nc1,USZIBQGIJUQEQQ-UHFFFAOYSA-N
rxn:4:195627:222925,Cc1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c([N+](=O)[O-])c1F,QCMCNWYQVCEQLI-UHFFFAOYSA-N
rxn:4:196868:228207,Fc1ncc(C2CC2)cc1-c1ccc(C2CCCCO2)nc1F,IIJIKEYTXBCEKO-UHFFFAOYSA-N
rxn:4:196868:228216,Fc1nc(C2CCCCO2)ccc1-c1cncc(C2CC2)c1Cl,OXFSMGKDDOSKEC-UHFFFAOYSA-N
rxn:4:196868:228588,CC#Cc1cc(-c2ccc(C3CCCCO3)nc2F)ccn1,DPTSQINHZSLZFK-UHFFFAOYSA-N
rxn:4:197017:224357,COc1nc2ccc(C(F)(F)F)cc2cc1-c1ccc(C2=CCN(C)CC2)cc1,MHFOPNFNAHKSEW-UHFFFAOYSA-N
rxn:4:197066:222925,N#Cc1cc2ccc(-c3ccc(C4CNC4)c(C(F)(F)F)c3)cc2s1,ZPLNVWYKGCRXBW-UHFFFAOYSA-N
rxn:4:198793:222847,N#Cc1cc(-c2cnc3cc(F)ccc3c2Cl)cc(C2CCCNC2)c1,GGSZLTDITFXNEX-UHFFFAOYSA-N
rxn:4:201843:225316,CN1CCC(COc2c(F)cc([N+](=O)[O-])cc2-c2cnc(-c3cccc(F)c3)nc2Cl)CC1,VBARDILHTSDSFW-UHFFFAOYSA-N
rxn:4:203190:227870,O=C1CCc2ccc(-c3cnc(OCC4CC(F)(F)C4)nc3)cc21,MOUYNJPBIJPJAO-UHFFFAOYSA-N
rxn:4:205037:225849,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1cnc(N2CCCCC2)cc1F,ANCJXAFLOCMLLU-UHFFFAOYSA-N
rxn:4:205165:226438,COc1ncc(-c2cnc(C3CCCC3)cc2F)cc1[N+](=O)[O-],WPZMWVLHZLKSFT-UHFFFAOYSA-N
rxn:4:205334:226572,N#Cc1c(-c2cnc(OC3CCCC3)nc2)ccnc1C1CC1,NVIGJXCFNDDCBM-UHFFFAOYSA-N
rxn:4:205999:222926,Cc1nc(N2CCCC(O)C2)ncc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1,RDVKWBTUJZLMMU-UHFFFAOYSA-N
rxn:4:206863:222699,CN1CCN(C(=O)c2cc(Cl)cc(-c3ccc(C4CCCNC4)c(C(F)(F)F)c3)c2)CC1,YPVWMTRUSCTYQD-UHFFFAOYSA-N
rxn:4:209183:225167,O=C(c1cc(F)cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCCC1,RICVGMZMNGARAU-UHFFFAOYSA-N
rxn:4:209724:228470,O=[N+]([O-])c1ccc(Cl)c(-c2cnc(C3CCCCC3)cn2)c1,PACDGZIYXUCJPO-UHFFFAOYSA-N
rxn:4:215320:225554,CC(C)(C)Oc1ccc(-c2cc([N+](=O)[O-])cnc2C#N)cc1C#N,AVPJNGPQBBKGDS-UHFFFAOYSA-N
rxn:4:217311:226012,O=[N+]([O-])c1cc(-c2ccc(OCC(F)(F)F)cc2F)c2[nH]ncc2c1,BYWNBGHFWOZYOA-UHFFFAOYSA-N
rxn:4:217329:225201,O=[N+]([O-])c1cc(-c2ccc(OC3CCCC3)c(F)c2F)nc2[nH]ccc12,WIWTZPARLQIBNC-UHFFFAOYSA-N
rxn:4:175939:223242,COc1cc(COC2CCCCO2)ccc1-c1ccnc(C2CCNC2)c1,OLNZHZBMTNPXIM-UHFFFAOYSA-N
rxn:4:178636:223200,FC(F)(F)Sc1ccc(-c2ccc(C3CCNC3)cc2)cc1,QVWGUTLNGZEFCB-UHFFFAOYSA-N
rxn:4:178771:223241,Fc1cc(-c2cncc(C3CCNC3)c2)ccc1C#CC(F)(F)F,CTYGXLBQYFKYAX-UHFFFAOYSA-N
rxn:4:179109:223312,COc1c(-c2ccc(C3CNC3)cc2)ccc(C(F)F)c1F,FBXBRDWJTOXDKD-UHFFFAOYSA-N
rxn:4:180052:222982,O[C@@H]1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cc2)C1,KNAGPRFVNVRKSU-HSZRJFAPSA-N
rxn:4:180808:222405,CC(=O)Oc1ccc2c(c1)C(C)(C)c1cc(-c3cccc(C4NC(=O)NC4=O)c3)ccc1-2,FFEXKSBYOFQMPU-UHFFFAOYSA-N
rxn:4:181008:226446,Cc1nc(C2CCOC2)ccc1-c1ccc(C(F)F)c(F)c1F,LZKYLLZBIMKENQ-UHFFFAOYSA-N
rxn:4:186321:225314,CC(C)(C)OC(=O)Oc1cncc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1,BDQIKJIXJYAVPW-UHFFFAOYSA-N
rxn:4:187027:225314,O=C(c1cc(OC(F)(F)F)cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCC(F)(F)CC1,AYJXFGPZKHPZFK-UHFFFAOYSA-N
rxn:4:192048:226508,O=C(c1cncc(-c2ccc(OCC3CC3)nc2F)c1)C1CC1,VSBBBUQYABOPJQ-UHFFFAOYSA-N
rxn:4:192058:226508,N#Cc1cc(-c2ccc(OCC3CC3)nc2F)ccc1C1CC1,LSEIHLAZXYNWGJ-UHFFFAOYSA-N
rxn:4:192812:225456,CN1CCC(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)CC1,CWGIGZDKLWXWNK-UHFFFAOYSA-N
rxn:4:192817:225088,COc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1OCCN(C)C,ZODDYLRQSKIHMD-UHFFFAOYSA-N
rxn:4:192843:224764,O=C(c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c(F)c1)N1CCOCC1,WNWMLMPIGHYMON-UHFFFAOYSA-N
rxn:4:195146:222946,OC1CCCCN1c1ncc(-c2ccc(N=C=S)c(F)c2Cl)c(Cl)n1,DVVKFENAKPIOEY-UHFFFAOYSA-N
rxn:4:195146:223241,Fc1c(N=C=S)ccc(-c2cncc(C3CCNC3)c2)c1Cl,DTOYLRNJRRKTDF-UHFFFAOYSA-N
rxn:4:195153:223036,CC(C)(C)C(=O)Nc1ccc(-c2cc([N+](=O)[O-])c(Cl)cc2F)cn1,GKAVAXFITMLVHN-UHFFFAOYSA-N
rxn:4:195172:227413,O=[N+]([O-])c1cc(-c2cnc(C3CCC3)cc2F)cc(F)c1Cl,TYBDHTYTYPSZTN-UHFFFAOYSA-N
rxn:4:195496:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(S(F)(F)(F)(F)F)nc1,BSBCTDPOAHANDS-UHFFFAOYSA-N
rxn:4:196107:227432,Cc1cc(-c2ccc(C3COC3)nc2C)cc(C)c1N=C=S,KONFHMRIOCUUCS-UHFFFAOYSA-N
rxn:4:196527:228207,Fc1ncc(C2CC2)cc1-c1ccc(C2CCCO2)nc1F,XKFOSFJMWSGNNZ-UHFFFAOYSA-N
rxn:4:196610:228216,Clc1c(-c2ccc(C3COCCO3)nc2)cncc1C1CC1,LWIXVDVAPRARHY-UHFFFAOYSA-N
rxn:4:196616:228223,Fc1nc(C2CC2)ccc1-c1ccc(C2COCCO2)nc1F,XWPNDNDMYATPOU-UHFFFAOYSA-N
rxn:4:196858:227682,N#Cc1cc(-c2cnc(C3CCOCC3)cc2Cl)cc([N+](=O)[O-])c1,WEMDSUDTLBTXGD-UHFFFAOYSA-N
rxn:4:198268:222925,Cc1c(-c2ccc(C3CNC3)c(C(F)(F)F)c2)ccnc1F,WXLSWOVLAAPXQA-UHFFFAOYSA-N
rxn:4:202969:222595,NOCc1ccc([N+](=O)[O-])cc1-c1cccc(C(=O)Nc2ccc(F)c(F)c2)c1,CONSRWOHBHYTAS-UHFFFAOYSA-N
rxn:4:203017:227413,Fc1cc(C2CCC2)ncc1-c1cnc(OCC2CC2)nc1,TXMKCDGHSAVPNS-UHFFFAOYSA-N
rxn:4:203154:227673,CC(F)(F)c1cccc(-c2cnc(OCC3CCC3)nc2)c1F,ZFRCWHJCOKFMGN-UHFFFAOYSA-N
rxn:4:203242:222885,O=C(NC1CCOC1)c1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1,JYFYBXYBRPROLX-UHFFFAOYSA-N
rxn:4:204990:226382,N#Cc1c(F)c(F)c(C#N)c(-c2cnc(C3CCCCC3)nc2)c1F,PSXWXBFJXYDOLZ-UHFFFAOYSA-N
rxn:4:205006:222803,FC(F)Cn1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cn1,GJGMQNSJILNNPL-UHFFFAOYSA-N
rxn:4:205064:223000,N#Cc1nc(C(F)(F)F)ccc1-c1ccc(C2CCCNC2)c(F)c1,TZGBXAJFEUGTSA-UHFFFAOYSA-N
rxn:4:205669:226155,CC(=O)c1cc(-c2cnc(OC3CCOC3)nc2)cc(C2CC2)c1,SEXGQAVQHAICAU-UHFFFAOYSA-N
rxn:4:205983:224690,O=C1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nn3)c(F)c2)CC1,DPFUTCHKOWSJIB-UHFFFAOYSA-N
rxn:4:208012:222714,C#Cc1cnc(-c2cc(NC(=O)OC(C)(C)C)cc(F)c2F)cn1,IRMINMLJJWEDLG-UHFFFAOYSA-N
rxn:4:209724:228218,Fc1cnc(C2CC2)cc1-c1cnc(C2CCCCC2)cn1,OHGLZVLJPNUDSQ-UHFFFAOYSA-N
rxn:4:209724:228473,O=[N+]([O-])c1ccc(F)c(-c2cnc(C3CCCCC3)cn2)c1,HDSVARKQDHIKEW-UHFFFAOYSA-N
rxn:4:209760:228223,Fc1nc(C2CC2)ccc1-c1cnc(C2CCCCC2)nc1Cl,URYQQSGOEAHENC-UHFFFAOYSA-N
rxn:4:215320:225300,N#Cc1ncc([N+](=O)[O-])cc1-c1ccc(OC2CCOCC2)nc1F,AHCLTYKPXPKOLK-UHFFFAOYSA-N
rxn:4:217545:225307,Cc1c([N+](=O)[O-])cc(-c2ccc(C3COC3)c(C(F)(F)F)c2)c2[nH]ncc12,MCWRBSMGSPTGBM-UHFFFAOYSA-N
rxn:4:174315:222389,CCOc1cc(C(=O)OC(C)(C)C)ccc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,XPXRQGIJIXVZJC-UHFFFAOYSA-N
rxn:4:174744:223311,Fc1cc(OCC(F)(F)C(F)F)ccc1-c1cccc(C2CNC2)c1,SYTDHDLWPYJAMJ-UHFFFAOYSA-N
rxn:4:175943:222404,CCCCc1ccc(-c2ccc(-c3ccc(C4NC(=O)NC4=O)cc3)cc2)c(F)c1,BLCNKBJCMWVSOB-UHFFFAOYSA-N
rxn:4:176347:223241,O=C(Oc1cccc(-c2cncc(C3CCNC3)c2)c1)C(F)(F)F,ZVWOIRTYYMSOJJ-UHFFFAOYSA-N
rxn:4:176408:223242,Fc1c(OCC(F)F)ccc(-c2ccnc(C3CCNC3)c2)c1F,GTBRZKPWVGCQPM-UHFFFAOYSA-N
rxn:4:177679:222404,O=C1NC(=O)C(c2ccc(-c3ccc(-c4ccc(OC(F)(F)F)cc4)c(F)c3)cc2)N1,JLZZUFLEPAVLEV-UHFFFAOYSA-N
rxn:4:180923:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(C(F)F)cc1,ZVPGZUODGGAGPW-UHFFFAOYSA-N
rxn:4:181008:227023,CC(c1ccc(-c2ccc(C(F)F)c(F)c2F)cc1)N(C)C,QIPWZTRHJDKACO-UHFFFAOYSA-N
rxn:4:181225:226446,CC(=O)c1cc(Cl)c(-c2ccc(C3CCOC3)nc2C)cc1F,MEMOXACMTOPTHQ-UHFFFAOYSA-N
rxn:4:181557:226446,CC(=O)c1cc(C)c(F)c(-c2ccc(C3CCOC3)nc2C)c1,RVYJAQSRKUZKPG-UHFFFAOYSA-N
rxn:4:181557:227210,CCCCOc1ccc(-c2cc(C(C)=O)cc(C)c2F)cn1,BMMNPXPIRDDKLF-UHFFFAOYSA-N
rxn:4:186714:224013,COC(=O)C1CN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)c(F)c2)C1,CEBDPJNHNSLSIA-UHFFFAOYSA-N
rxn:4:188744:227783,COc1cc(-c2cc([N+](=O)[O-])c(F)cc2F)ccc1C=C[N+](=O)[O-],XWZMEZLFBHEWHK-UHFFFAOYSA-N
rxn:4:191209:222925,CC(=O)Oc1ncc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)s1,DFJPZOWPKUBWJT-UHFFFAOYSA-N
rxn:4:191764:225881,COc1c(Cl)cc([N+](=O)[O-])cc1-c1ccc(C2CCOCC2)nc1F,MDNKSTSZGTZBJX-UHFFFAOYSA-N
rxn:4:191864:226508,Fc1nc(OCC2CC2)ccc1-c1cc(OC2CC2)ccn1,DBVBCRFKDUWQQU-UHFFFAOYSA-N
rxn:4:193226:226814,O=C(c1ccc(-c2cnc(-c3ccco3)nc2Cl)c(Cl)c1)N1CCOCC1,MIFVRYHTXSGMCD-UHFFFAOYSA-N
rxn:4:195065:225881,Fc1ccc(N=C=S)cc1-c1ccc(C2CCOCC2)nc1F,UEBSOOVZCZQNSY-UHFFFAOYSA-N
rxn:4:195146:223059,Fc1c(N=C=S)ccc(-c2ccc(N3CCNCC3)cc2Cl)c1Cl,FKVPSKXHHDSTGP-UHFFFAOYSA-N
rxn:4:195152:226025,Fc1cc(-c2cnc(OC3CCOC3)nc2Cl)c(F)cc1N=C=S,MTYJSSMGJIUIHJ-UHFFFAOYSA-N
rxn:4:195159:223002,O=[N+]([O-])c1cc(-c2ccc(C3CCNCC3)cc2F)c(Cl)cc1F,ZJRIAIGGEUZPAF-UHFFFAOYSA-N
rxn:4:196673:228377,Cc1cc(-c2ccc(C3CCCC3)nc2F)cc([N+](=O)[O-])c1,JPJGFIQKMPJLNG-UHFFFAOYSA-N
rxn:4:202856:223200,FC(F)(F)COc1cnc(-c2ccc(C3CCNC3)cc2)cn1,QKVQTYBVEVRUGG-UHFFFAOYSA-N
rxn:4:202857:223241,FC(F)(F)COc1cnc(-c2cncc(C3CCNC3)c2)nc1,JAQJXOVUVAXDOM-UHFFFAOYSA-N
rxn:4:202978:227744,O=C([O-])[CH+]C=Cc1ncc(-c2ccc(Cl)c(C(F)(F)F)c2)cn1,AZLVWAJTDILYIA-UHFFFAOYSA-N
rxn:4:203190:228512,CC#Cc1cccc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,RJFWBJTURBLZBY-UHFFFAOYSA-N
rxn:4:205037:226591,CC(C)Oc1ccc(-c2cc([N+](=O)[O-])cc(F)c2C#N)c(F)c1F,DKWZMLUDUHXMGV-UHFFFAOYSA-N
rxn:4:205262:224390,Cc1c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C#N)cc1[N+](=O)[O-],GVAREFSCXXRRGE-UHFFFAOYSA-N
rxn:4:205264:227126,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCOC3)cc2)c1C#N,YUAVPBZKOWCTCJ-UHFFFAOYSA-N
rxn:4:205990:225900,CN(C)Cc1ccc([N+](=O)[O-])cc1-c1ncc(-c2ccc(C(F)(F)F)cc2)cn1,DVXYXOUMMJHPEQ-UHFFFAOYSA-N
rxn:4:208448:222925,Cc1nc(Cl)c([N+](=O)[O-])cc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,GLLMYWJACHSXCC-UHFFFAOYSA-N
rxn:4:209963:225193,N#Cc1cc(-c2cc([N+](=O)[O-])cc3cc[nH]c23)ccc1C1COCCO1,XZYXKBHBUBRKQF-UHFFFAOYSA-N
rxn:4:217311:225802,O=[N+]([O-])c1cc(-c2ccc(OC3CCCC3)nc2F)c2[nH]ncc2c1,OPRLAGUGZCYMRE-UHFFFAOYSA-N
rxn:4:217311:225883,O=[N+]([O-])c1cc(-c2cnc(C3CCOCC3)c(Cl)c2)c2[nH]ncc2c1,FAFBHOKEDIHKCZ-UHFFFAOYSA-N
rxn:4:217340:225806,O=[N+]([O-])c1cc(-c2cnc(OC3CCCC3)cc2F)c2[nH]cnc2c1,URZVRFDEXBYMAH-UHFFFAOYSA-N
rxn:4:226047:188744,COc1cc(-c2ccc(OC(F)(F)F)c(F)c2F)ccc1C=C[N+](=O)[O-],VPNMKLOPNPUNRJ-UHFFFAOYSA-N
rxn:4:178668:223312,Fc1cc(OC(F)(F)F)ccc1-c1ccc(C2CNC2)cc1,PCBYZCTUIMTAGR-UHFFFAOYSA-N
rxn:4:179118:223241,COc1cc(C(F)(F)F)c(Cl)cc1-c1cncc(C2CCNC2)c1,XMRZNJRQXWYFRZ-UHFFFAOYSA-N
rxn:4:180958:226446,Cc1nc(C2CCOC2)ccc1-c1ccc(C(F)F)c(F)c1,HLGUSOAKAOLHCK-UHFFFAOYSA-N
rxn:4:180959:226446,Cc1nc(C2CCOC2)ccc1-c1ccc(C(F)F)cc1F,QJUGSWHQPHJJCQ-UHFFFAOYSA-N
rxn:4:180970:223004,Fc1cc(C(F)F)c(F)cc1-c1ccc(C2CCNCC2)c(F)c1,HWPYBRCIEIFGDV-UHFFFAOYSA-N
rxn:4:181537:226508,Fc1nc(OCC2CC2)ccc1-c1cc(C2COC2)ccc1Cl,IACSEISMFICKRN-UHFFFAOYSA-N
rxn:4:185754:226631,Cc1cn(-c2cncc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)c2)cn1,RPHIZOLHUSTSLE-UHFFFAOYSA-N
rxn:4:188124:223312,FC(F)(F)COc1ccnc(-c2ccc(C3CNC3)cc2)c1,DKCNGMRXNMZSCX-UHFFFAOYSA-N
rxn:4:188128:223241,FC(F)(F)OCc1ccc(-c2cncc(C3CCNC3)c2)nc1,DYDMRPUUULCQIN-UHFFFAOYSA-N
rxn:4:189208:224390,O=C(ON1C(=O)CCC1=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1Cl,MGQHPBMATLGNRY-UHFFFAOYSA-N
rxn:4:190231:224390,COc1c(Cl)cc(C(=O)N2CCOC(C)C2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,HABFKZZQSYDFGU-UHFFFAOYSA-N
rxn:4:191549:222803,FCC(F)(F)c1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)nc1,FAYAVJMFTSIKPC-UHFFFAOYSA-N
rxn:4:192201:224390,CC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C(C)=O)n1,WWXJGVPBCSPLLY-UHFFFAOYSA-N
rxn:4:192817:222855,COc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C2CCCNC2)c1,UVBIXXKVWICXRA-UHFFFAOYSA-N
rxn:4:192843:224372,O=C(c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc([N+](=O)[O-])c1)N1CCCC1,QGBDLGAMEGNDAR-UHFFFAOYSA-N
rxn:4:193741:224259,CC1CN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cc2)CCC1=O,QVLVWNKAJKCKGN-UHFFFAOYSA-N
rxn:4:195068:223002,Fc1cc(-c2ccc(C3CCNCC3)cc2F)ccc1N=C=S,SKDPGRJHDONCOH-UHFFFAOYSA-N
rxn:4:195316:223004,COc1nc(Cl)ccc1-c1ccc(C2CCNCC2)c(F)c1,UFVHJDFGPXIOLY-UHFFFAOYSA-N
rxn:4:196526:228221,Fc1cc(-c2ccc(C3CCOC3)nc2F)cc(C2CC2)n1,ZWGDYNOXVCSDAC-UHFFFAOYSA-N
rxn:4:196866:228369,Cc1ccc([N+](=O)[O-])cc1-c1ccc(C2CCCOC2)nc1F,KGTAXAFDQRSJKD-UHFFFAOYSA-N
rxn:4:196951:224001,CN1CCCC1c1cccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)c(Cl)c2)c1,RTOSNHHCRYKTHA-UHFFFAOYSA-N
rxn:4:202857:223242,FC(F)(F)COc1cnc(-c2ccnc(C3CCNC3)c2)nc1,NVKRROLGOCXXJX-UHFFFAOYSA-N
rxn:4:202969:224385,NOCc1ccc([N+](=O)[O-])cc1-c1cnc(-c2ccccc2C(F)(F)F)nc1,YYNKZWCAKKNAEC-UHFFFAOYSA-N
rxn:4:203190:228129,COc1cc(C#N)ccc1-c1cnc(OCC2CC(F)(F)C2)nc1,SPWLUIZKLPBIIQ-UHFFFAOYSA-N
rxn:4:205064:222847,N#Cc1cc(-c2ccc(C(F)(F)F)nc2C#N)cc(C2CCCNC2)c1,YUHDAHDVKPXCHU-UHFFFAOYSA-N
rxn:4:205979:222960,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cc(C2CCNCC2)c1,BAEQBLKQEQLMLG-UHFFFAOYSA-N
rxn:4:206402:224013,O=C1COCCN1Cc1cncc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,ZBUDBMJJOGSSJW-UHFFFAOYSA-N
rxn:4:208038:224705,CC1CCN(c2ccc(-c3cnc(Cl)cc3C#N)c(F)c2F)CC1,DRYGIGPCLCOBOT-UHFFFAOYSA-N
rxn:4:208085:223005,N#Cc1cc(F)ncc1-c1ccc(C2CCNCC2)c(Cl)c1,JCIVCIYVAQHFRP-UHFFFAOYSA-N
rxn:4:208105:222790,CC(C)(C)OC(=O)Nc1cc(Cl)cc(-c2cnc(F)c(F)c2C#N)c1,AKBODGORIUJSAE-UHFFFAOYSA-N
rxn:4:208227:223000,COc1nc(Cl)cnc1-c1ccc(C2CCCNC2)c(F)c1,YVAFJLDSVGBELG-UHFFFAOYSA-N
rxn:4:209230:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cnc(C3CCOC3)cn2)c1,AAPVYDUGYGAWRL-UHFFFAOYSA-N
rxn:4:209615:226155,CC(=O)c1cc(-c2cnc(C3CCCOC3)cn2)cc(C2CC2)c1,VYGVURXRAZHXNC-UHFFFAOYSA-N
rxn:4:215320:223879,CCCc1ccc(-c2ccc(-c3cc([N+](=O)[O-])cnc3C#N)c(F)c2F)cc1,UVQNKKSMARLWQC-UHFFFAOYSA-N
rxn:4:215320:226432,N#Cc1ncc([N+](=O)[O-])cc1-c1ccc(C2CCCC2)nc1F,JUAIHMGMCAHOOU-UHFFFAOYSA-N
rxn:4:217311:225766,CCCOc1c(F)cc(-c2cc([N+](=O)[O-])cc3cn[nH]c23)c(C)c1F,GZMUZMCDGAFCFN-UHFFFAOYSA-N
rxn:4:217558:226554,CCCOc1cc(F)c(-c2cc([N+](=O)[O-])cc3ncn(C)c23)cc1F,QTVZTNCRCVIGDT-UHFFFAOYSA-N
rxn:4:217946:222699,FC(F)(F)c1cc(-c2cnc3nonc3c2)ccc1C1CCCNC1,ZPRHYVKSMSPVES-UHFFFAOYSA-N
rxn:4:228330:185754,CCOc1cc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)cnc1F,JMYJTWWZVKUVCL-UHFFFAOYSA-N
rxn:4:175670:222405,COc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2OC(F)(F)F)cc1,MDHBQISRZUSRCC-UHFFFAOYSA-N
rxn:4:175672:223141,COc1cc(-c2cccc(OC(F)(F)F)c2)ccc1-c1cncc(C2CCNCC2)c1,CDABWBVUESTXPU-UHFFFAOYSA-N
rxn:4:176361:223240,FC(F)COc1cccc(-c2ccc(C3CCNC3)nc2)c1,LMLVCWHWMGSLQU-UHFFFAOYSA-N
rxn:4:176400:223280,Fc1cc(OCC(F)(F)F)cc(-c2cnc(C3CCNC3)nc2)c1,HNLBVLBEVXSYSX-UHFFFAOYSA-N
rxn:4:177019:223242,Fc1cc(OCC2CC2)ccc1-c1ccnc(C2CCNC2)c1,OPPLVUSUHLJHCE-UHFFFAOYSA-N
rxn:4:178623:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(OC(F)F)cc1,IXXXROYKOFIWPA-UHFFFAOYSA-N
rxn:4:178905:223241,Fc1cc(CC(F)(F)F)ccc1-c1cncc(C2CCNC2)c1,KSHUSNSRNXCLFL-UHFFFAOYSA-N
rxn:4:180052:222847,N#Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc(C2CCCNC2)c1,VUPDHJJNABQQTF-UHFFFAOYSA-N
rxn:4:181235:226446,CC(=O)c1cc(F)c(-c2ccc(C3CCOC3)nc2C)cc1F,LTUKASSHQIERMC-UHFFFAOYSA-N
rxn:4:181251:226446,CC(=O)c1cc(F)c(F)c(-c2ccc(C3CCOC3)nc2C)c1,JDZHTLLYIVEQHY-UHFFFAOYSA-N
rxn:4:186750:225315,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3ccccc3F)nc2Cl)c1)N1CCC(F)(F)C1,LAGNURVITWAQKD-UHFFFAOYSA-N
rxn:4:188148:223241,Fc1cc(-c2cncc(C3CCNC3)c2)cnc1OCC(F)(F)F,NLZUZCSJRIGQBC-UHFFFAOYSA-N
rxn:4:188744:228758,COc1cc(-c2cc(C)cnc2SC)ccc1C=C[N+](=O)[O-],NWXPPFKRBQDDRU-UHFFFAOYSA-N
rxn:4:189785:226820,COc1c(-c2cnc(-c3cscn3)cc2F)cc([N+](=O)[O-])cc1C(C)(C)C,YWVMKZNHDFMJOG-UHFFFAOYSA-N
rxn:4:191491:225881,O=[N+]([O-])c1cc(CF)cc(-c2ccc(C3CCOCC3)nc2F)c1,MBVRKAIRJJDTAV-UHFFFAOYSA-N
rxn:4:191589:222925,O=[N+]([O-])c1cc(CF)c(F)cc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,DDIHLZHKKLUVGV-UHFFFAOYSA-N
rxn:4:193285:225315,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccccc3F)nc2Cl)c1)N1CCOCC1,HJFCJZHPMUQDPK-UHFFFAOYSA-N
rxn:4:195150:226675,Fc1cc(N=C=S)cc(F)c1-c1cnc(C2CCCC2)nc1Cl,NGRNJCNIEULEAP-UHFFFAOYSA-N
rxn:4:195312:225684,COc1cncc(-c2ccc(C3CCOCC3)nc2C)c1Cl,YPODALWTRFLGTI-UHFFFAOYSA-N
rxn:4:195704:227126,Cc1c(F)c(-c2ccc(C3CCOC3)cc2)cc([N+](=O)[O-])c1F,RZMMCQBDGWIDKR-UHFFFAOYSA-N
rxn:4:196526:228208,Fc1nc(C2CCOC2)ccc1-c1cc(C2CC2)cnc1Cl,PKNDSKPHJMXYLT-UHFFFAOYSA-N
rxn:4:196969:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cnc(C3CCCCC3)cc2Cl)c1,RBBKOLHMRJYUKH-UHFFFAOYSA-N
rxn:4:198227:222803,Cc1nc(Cl)ccc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,KFFLFIJJKZFEDX-UHFFFAOYSA-N
rxn:4:202940:223199,CCOc1ccc(-c2cccc(C3CCNC3)c2)c(C#N)n1,NSUZTWHQJFHEAX-UHFFFAOYSA-N
rxn:4:203006:227358,CCOc1cc(C)cc(-c2cnc(OCC3CC3)cn2)c1F,XPBXAABISGZRBM-UHFFFAOYSA-N
rxn:4:203190:228540,FC1(F)CC(COc2ncc(-c3cccc4c3COC4)cn2)C1,FJMCDHWELBYIHB-UHFFFAOYSA-N
rxn:4:205264:227302,Cc1cc(-c2cc([N+](=O)[O-])cc(C)c2C#N)cnc1OC(C)C,VFAKHVLZWBPRJO-UHFFFAOYSA-N
rxn:4:206000:225900,CN(C)Cc1ccc([N+](=O)[O-])cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,YIRFCXATKFHQFR-UHFFFAOYSA-N
rxn:4:206000:226155,CC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C2CC2)c1,MITWQOOYCCXGBB-UHFFFAOYSA-N
rxn:4:206055:226340,N#Cc1cc(-c2cnc(OC3CCCC3)nc2Cl)c(Cl)c(C2CC2)c1,CLRRMPAQMZULQP-UHFFFAOYSA-N
rxn:4:206480:228021,CC(=O)c1cc(C)cc(-c2cnc(OC3CCCCC3)cn2)c1,XPKDSKOSMDQHTJ-UHFFFAOYSA-N
rxn:4:208105:222539,CC(C)(C)OC(=O)NC1Cc2ccc(-c3cnc(F)c(F)c3C#N)cc2C1,XSEOXTZNFPLYMA-UHFFFAOYSA-N
rxn:4:208261:225597,C#Cc1ncc(-c2ccc(OC3CCCCC3)nc2)c(C)n1,FSYRYXGTFDCXNF-UHFFFAOYSA-N
rxn:4:208339:223058,Fc1cc(-c2cnc(S(F)(F)(F)(F)F)nc2)cc(C2CCCNC2)n1,UCDPACZTMRYVTP-UHFFFAOYSA-N
rxn:4:215320:225688,N#Cc1ncc([N+](=O)[O-])cc1-c1cnc(C2CCCCC2)c(Cl)c1,BIRCCPCZELGZME-UHFFFAOYSA-N
rxn:4:215320:226189,N#Cc1ncc([N+](=O)[O-])cc1-c1ccc(C2CCCC2)c(F)c1,NTDXOAUBPHYCAH-UHFFFAOYSA-N
rxn:4:215320:226498,CCN(CC)c1ncc(-c2cc([N+](=O)[O-])cnc2C#N)cc1Cl,LGUYWJAJFSPDLA-UHFFFAOYSA-N
rxn:4:215320:226675,N#Cc1ncc([N+](=O)[O-])cc1-c1cnc(C2CCCC2)nc1Cl,HJJVYGXKJATKNX-UHFFFAOYSA-N
rxn:4:225314:184367,CCOC(=O)Cc1cc(F)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)cc1C#N,APORIVJTHVKIGA-UHFFFAOYSA-N
rxn:4:178077:223242,COc1cc(-c2ccc(C(F)(F)F)cc2)ccc1-c1ccnc(C2CCNC2)c1,FTOJPOCCQZPNDA-UHFFFAOYSA-N
rxn:4:178623:222486,FC(F)Oc1ccc(-c2cncc(-c3cncc(C4CCCCN4)c3)c2)cc1,WGUPWRSWDIAURO-UHFFFAOYSA-N
rxn:4:179733:227085,CC(=O)c1cc(-c2ccc(C3CCCC3)nc2)cc(C(C)(F)F)c1,PUBOMYXICPHGDA-UHFFFAOYSA-N
rxn:4:180513:223241,CC(c1ccc(-c2cncc(C3CCNC3)c2)cc1)C1CCCCC1,DMBRMGWQGKNLAV-UHFFFAOYSA-N
rxn:4:186290:225315,CN(C)C(=O)c1cc(OC(F)(F)F)cc(-c2cnc(-c3ccccc3F)nc2Cl)c1,DYTUMEUTJKKEAX-UHFFFAOYSA-N
rxn:4:186321:225315,CC(C)(C)OC(=O)Oc1cncc(-c2cnc(-c3ccccc3F)nc2Cl)c1,RXODUKHZAQGEIL-UHFFFAOYSA-N
rxn:4:192115:222389,Cc1cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c([N+](=O)[O-])cc1C(F)(F)F,BHMATRBUEQFDQA-UHFFFAOYSA-N
rxn:4:192843:224762,O=C(c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1F)N1CCOCC1,YBAINXQCDCUDHV-UHFFFAOYSA-N
rxn:4:192843:224772,O=C(c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c(Cl)c1)N1CCOCC1,BLTOPUXEUISQLH-UHFFFAOYSA-N
rxn:4:194582:222634,Fc1cc(-c2ccc(-c3cc4cc(S(F)(F)(F)(F)F)ccc4[nH]3)cc2)ccc1OCCNC1CCCC1,RQMXEMPHKQZYIF-UHFFFAOYSA-N
rxn:4:195094:222925,O=[N+]([O-])c1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cc1F,OJBRUMKHCLXZRP-UHFFFAOYSA-N
rxn:4:195127:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(F)c(C(F)F)n1,VFZWXKBKOWHNBA-UHFFFAOYSA-N
rxn:4:195158:223241,O=[N+]([O-])c1c(Cl)ccc(-c2cncc(C3CCNC3)c2)c1F,GGFDHVFXHXVKNA-UHFFFAOYSA-N
rxn:4:195643:226181,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3=CCCCC3)nc2)c1F,WBIXTPIYHRGYBR-UHFFFAOYSA-N
rxn:4:196477:222855,COc1cc(-c2ccc(-c3ccc(F)c(F)c3)nc2)cc(C2CCCNC2)c1,ODZZRPDRKVDPIR-UHFFFAOYSA-N
rxn:4:196527:228208,Fc1nc(C2CCCO2)ccc1-c1cc(C2CC2)cnc1Cl,GRXOAVMWQFOVII-UHFFFAOYSA-N
rxn:4:196867:228470,O=[N+]([O-])c1ccc(Cl)c(-c2ccc(C3CCOCC3)nc2F)c1,RLJKIBSBAGECAD-UHFFFAOYSA-N
rxn:4:203190:227530,COC(=O)c1ccc(F)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,UWTFPOIEXUGMED-UHFFFAOYSA-N
rxn:4:205024:226431,N#Cc1ccc([N+](=O)[O-])cc1-c1ccc(N2CCCC2)c(F)c1,MYCBYEDPKQZCJA-UHFFFAOYSA-N
rxn:4:205037:225656,CC1CCCCN1c1cncc(-c2cc([N+](=O)[O-])cc(F)c2C#N)c1,HHDOKERNPUAQCU-UHFFFAOYSA-N
rxn:4:205264:225978,Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCOCC3)nc2F)c1C#N,LEYBDMXCENXMJG-UHFFFAOYSA-N
rxn:4:205264:227920,CCC(=O)c1ccc(-c2cc([N+](=O)[O-])cc(C)c2C#N)cc1,VORBDYAVHMKDIV-UHFFFAOYSA-N
rxn:4:205264:228230,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CC3)c(Cl)c2)c1C#N,IJISQZMZCMFDIF-UHFFFAOYSA-N
rxn:4:206992:226814,O=C(c1cncc(-c2cnc(-c3ccco3)nc2Cl)c1)N1CCC2(CC1)CC2(F)F,USYPWMAZAKVJJO-UHFFFAOYSA-N
rxn:4:208261:222812,C#Cc1ncc(-c2cnc(Cl)c(NC(=O)OC(C)(C)C)c2)c(C)n1,GBDRIGRFTDUHDW-UHFFFAOYSA-N
rxn:4:208356:222803,COc1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cnn1C,ADAJJEFTWJBUJP-UHFFFAOYSA-N
rxn:4:209615:225573,COC(=O)c1cc(-c2cnc(C3CCCOC3)cn2)cc(C2CC2)c1,XBVXHWFXJJBPAH-UHFFFAOYSA-N
rxn:4:209724:227779,O=[N+]([O-])c1cc(F)c(F)c(-c2cnc(C3CCCCC3)cn2)c1,MEASEQAYRIBVCQ-UHFFFAOYSA-N
rxn:4:209963:225145,N#Cc1cc(-c2cc([N+](=O)[O-])cc3cc[nH]c23)ccc1N1CCOCC1,PTXUGKYNVZQNPU-UHFFFAOYSA-N
rxn:4:210242:224778,Cc1nc2cc(-c3c(F)cc(OC4CCOCC4)cc3F)cc([N+](=O)[O-])c2o1,JZXMSUJGIRWDMD-UHFFFAOYSA-N
rxn:4:210392:225923,COc1cc2c(Cl)ncnc2cc1-c1cnc(OC2CCCC2)nc1Cl,SWSLHQKLXILZII-UHFFFAOYSA-N
rxn:4:211564:222803,Fc1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cnc2[nH]ccc12,RUJKSBHIWPLPNH-UHFFFAOYSA-N
rxn:4:215320:225671,N#Cc1ncc([N+](=O)[O-])cc1-c1cc(C2CCCCC2)ncc1F,MKZKXDXHUWIFPI-UHFFFAOYSA-N
rxn:4:215330:226425,CSc1ncc(-c2ccc(N3CCCCC3C)s2)c(C#N)n1,JUIGPDOPKFHQQY-UHFFFAOYSA-N
rxn:4:217311:225634,Cc1cc(-c2cc([N+](=O)[O-])cc3cn[nH]c23)cnc1N1CCCCC1,CFMFJJQHOXDALJ-UHFFFAOYSA-N
rxn:4:218126:222699,FC(F)(F)c1cc(-c2cnc(Cl)c3cn[nH]c23)ccc1C1CCCNC1,SIIWMBSRQQWJEC-UHFFFAOYSA-N
rxn:4:225658:185754,Fc1ccc(-c2ccc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)cn2)cc1,SNBGQWUUNSHJRI-UHFFFAOYSA-N
rxn:4:176473:223241,CSc1cc(OC(F)F)ccc1-c1cncc(C2CCNC2)c1,DCZXQVSDTRAQEW-UHFFFAOYSA-N
rxn:4:178640:223002,Fc1cc(OC(F)F)ccc1-c1ccc(C2CCNCC2)cc1F,QPZNPADFNACCDR-UHFFFAOYSA-N
rxn:4:178791:226572,C#Cc1ccc(OC)c(-c2cnc(OC3CCCC3)nc2)c1,SWBZROHWEHFOFL-UHFFFAOYSA-N
rxn:4:178950:223241,Fc1cc(-c2cncc(C3CCNC3)c2)ccc1C(F)(F)C(F)(F)F,RJBZMZMHMNEYNJ-UHFFFAOYSA-N
rxn:4:186545:226815,O=C(ON1C(=O)CCC1=O)c1cc(-c2cnc(-c3ccsc3)nc2Cl)c(C(F)(F)F)cc1F,WTSCZNSROCNSPL-UHFFFAOYSA-N
rxn:4:186896:225839,COC(=O)c1cc(C(=O)N2CCCC2)cc(-c2cnc(-c3cccc(F)c3)nc2)c1,IDCDNVSKFHKYGX-UHFFFAOYSA-N
rxn:4:188190:223241,O=[N+]([O-])c1c(-c2cncc(C3CCNC3)c2)ccc(OC(F)F)c1F,RWGIUESFDSYLOL-UHFFFAOYSA-N
rxn:4:188406:223200,FC(F)(F)CCc1ccc(-c2ccc(C3CCNC3)cc2)nc1,OBSXXPRUZNSRHW-UHFFFAOYSA-N
rxn:4:191280:223055,Cc1nc(N2CCNCC2)ccc1-c1ncc(OC(F)F)cc1Cl,YTAMIONMRSELPS-UHFFFAOYSA-N
rxn:4:192639:225229,Cc1cccc(-c2ncc(-c3cc(C(=O)N4CCC4)cc(F)c3F)c(Cl)n2)c1,TZFCGPYPNMOQIH-UHFFFAOYSA-N
rxn:4:192812:222999,FC(F)(F)c1ccc(-c2ccc(-c3cc(Cl)cc(C4CCCNC4)c3)nc2)cc1,HCUAZYDPOOZKDD-UHFFFAOYSA-N
rxn:4:192843:223199,Fc1cc(C(F)(F)F)ccc1-c1ccc(-c2cccc(C3CCNC3)c2)cn1,MGZRRJMDRMMANR-UHFFFAOYSA-N
rxn:4:194517:223279,FS(F)(F)(F)(F)c1ccc2oc(-c3ccc(-c4cnc(C5CCCN5)nc4)cc3)nc2c1,QPRNGHDOYZENCN-UHFFFAOYSA-N
rxn:4:194579:223130,OC1CN(Cc2ccc(-c3ccc(-c4cc5ccc(S(F)(F)(F)(F)F)cc5[nH]4)cc3)cc2)C1,NDCBJSSQRBLPGC-UHFFFAOYSA-N
rxn:4:195600:227311,CCC(C)c1cc(F)c(-c2cc(F)c(N=C=S)cc2C)cn1,YYFKDXUAKOIRNI-UHFFFAOYSA-N
rxn:4:195704:225849,Cc1c(F)c(-c2cnc(N3CCCCC3)cc2F)cc([N+](=O)[O-])c1F,CUQNTKZXMCYKQN-UHFFFAOYSA-N
rxn:4:195705:225300,Cc1c(F)cc([N+](=O)[O-])c(F)c1-c1ccc(OC2CCOCC2)nc1F,GZVKUMAARFJKSM-UHFFFAOYSA-N
rxn:4:196442:222925,Fc1cc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)ccc1-c1ccc(Cl)nc1,JRSBGGBKYIGWRN-UHFFFAOYSA-N
rxn:4:196450:222855,COc1cc(-c2ccc(-c3ccc(F)c(F)c3)cn2)cc(C2CCCNC2)c1,QYBQJXRVNMHDJL-UHFFFAOYSA-N
rxn:4:196453:222855,COc1cc(-c2ccc(-c3ccc(F)cc3F)nc2)cc(C2CCCNC2)c1,LHQMSYPBAIDQKF-UHFFFAOYSA-N
rxn:4:196527:228216,Fc1nc(C2CCCO2)ccc1-c1cncc(C2CC2)c1Cl,UMWUBGISIPPQAE-UHFFFAOYSA-N
rxn:4:201294:228230,N#Cc1cc(-c2cnc(C3CC3)c(Cl)c2)cnc1OCC1CC1,OSQTZTFADCCTJL-UHFFFAOYSA-N
rxn:4:202857:223199,FC(F)(F)COc1cnc(-c2cccc(C3CCNC3)c2)nc1,FGHOIEAXNIMUKQ-UHFFFAOYSA-N
rxn:4:202978:226859,O=C([O-])[CH+]C=Cc1ncc(-c2ccc(OC(F)(F)F)cc2Cl)cn1,SKHFWLVDKZHHPJ-UHFFFAOYSA-N
rxn:4:202978:226891,O=C([O-])[CH+]C=Cc1ncc(-c2cc(C(F)(F)F)cc(F)c2F)cn1,QGHIPBKLNGBWQV-UHFFFAOYSA-N
rxn:4:203154:228486,O=[N+]([O-])c1cc(F)cc(-c2cnc(OCC3CCC3)nc2)c1,VTMKPIAWRBTXIE-UHFFFAOYSA-N
rxn:4:203190:227066,O=C(c1cccc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1)C1CC1,RCVDVPKURODPFP-UHFFFAOYSA-N
rxn:4:205037:225767,CC(C)COc1c(F)cc(-c2cc([N+](=O)[O-])cc(F)c2C#N)cc1F,NRGGLUBTWMBVNS-UHFFFAOYSA-N
rxn:4:205238:226432,COc1ncc(-c2ccc(C3CCCC3)nc2F)c(OC)n1,GGMPZJMQGQRHDJ-UHFFFAOYSA-N
rxn:4:207535:225881,O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ccc(-c2ccc(C3CCOCC3)nc2F)cc1,JSHLRSFIMLFSDH-UHFFFAOYSA-N
rxn:4:208185:222803,FC(F)(F)c1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cn1,DMYJFNRFKVWOBM-UHFFFAOYSA-N
rxn:4:208261:225192,C#Cc1ncc(-c2cc(OC3CCCCC3)ncc2F)c(C)n1,GVHFSLVZWVFMEN-UHFFFAOYSA-N
rxn:4:209615:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cnc(C3CCCOC3)cn2)c1,LLBQEOFQJMGLEJ-UHFFFAOYSA-N
rxn:4:210587:225674,CC(=O)c1c[nH]c2c(-c3cnc(C4CCCCC4)cc3F)cnc(C)c12,YASIZFLTLWAGQY-UHFFFAOYSA-N
rxn:4:215320:226174,N#Cc1ncc([N+](=O)[O-])cc1-c1ccc(C2CCCCC2)nc1,IBSLTFKVIHYRLZ-UHFFFAOYSA-N
rxn:4:215320:226382,N#Cc1ncc([N+](=O)[O-])cc1-c1cnc(C2CCCCC2)nc1,YXLGSTZPKZUARG-UHFFFAOYSA-N
rxn:4:224013:188994,COC(=O)C1(c2cncc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)c2)CC1,UYTAURLSABYEFV-UHFFFAOYSA-N
rxn:4:176404:223423,ON=Cc1cccc(-c2ccc(OCC(F)(F)F)cc2F)c1,NFHIAAFTTTZCAO-UHFFFAOYSA-N
rxn:4:178064:223242,CCOc1ccc(-c2ccc(-c3ccnc(C4CCNC4)c3)cc2)c(F)c1F,URZCYUFVYBBNAM-UHFFFAOYSA-N
rxn:4:178623:222925,FC(F)Oc1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cc1,YHZIBJNCEFPWJM-UHFFFAOYSA-N
rxn:4:178631:223241,FC(F)Oc1ccc(-c2cncc(C3CCNC3)c2)c(Cl)c1,SRFLBPOZOAZNPQ-UHFFFAOYSA-N
rxn:4:178652:223200,FC(F)(F)Oc1ccc(-c2ccc(C3CCNC3)cc2)c(Cl)c1,RLCAEXGQINTXAU-UHFFFAOYSA-N
rxn:4:179733:228103,CC(=O)c1cc(-c2cnc(CC(C)C)nc2)cc(C(C)(F)F)c1,YFEMVLPLXIKZTK-UHFFFAOYSA-N
rxn:4:188129:223199,FC(F)(F)COc1ccc(-c2cccc(C3CCNC3)c2)nc1,IIDSCNDRCAJTDX-UHFFFAOYSA-N
rxn:4:189246:222457,CN(C)CCc1ccc(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c(F)c1,JYDILPDRWPPXLA-UHFFFAOYSA-N
rxn:4:191310:223200,Fc1cc(-c2ccc(C3CCNC3)cc2)cnc1OC(F)F,AHYBKYVQWHXGRQ-UHFFFAOYSA-N
rxn:4:191319:223000,Fc1cc(-c2cnc(OC(F)(F)F)c(F)c2)ccc1C1CCCNC1,GWBNAULXNOPYGW-UHFFFAOYSA-N
rxn:4:192788:222404,Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1-c1ccc(C2NC(=O)NC2=O)cc1,AWGKYFWQXRSSEJ-UHFFFAOYSA-N
rxn:4:193122:224386,O=C(c1cc(F)c(F)c(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)c1)N1CCCC1,LYKFXDJZMJUSHR-UHFFFAOYSA-N
rxn:4:193679:225881,COc1cc(-c2ccc(C3CCOCC3)nc2F)cnc1C1CCCCC1,UYADZKTYWCOSRT-UHFFFAOYSA-N
rxn:4:194966:223002,N#Cc1c(-c2ccc(C3CCNCC3)cc2F)ccc(Cl)c1F,DUTIKHMTYRBDAV-UHFFFAOYSA-N
rxn:4:195062:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(N=C=S)cc1Cl,FNJOGIVLWPQVLC-UHFFFAOYSA-N
rxn:4:195146:223200,Fc1c(N=C=S)ccc(-c2ccc(C3CCNC3)cc2)c1Cl,HAJQHXFWHJQSRT-UHFFFAOYSA-N
rxn:4:195495:223200,Cc1c(F)c(F)c(F)c(C#N)c1-c1ccc(C2CCNC2)cc1,PCWOYWJTHRNDOJ-UHFFFAOYSA-N
rxn:4:195705:225881,Cc1c(F)cc([N+](=O)[O-])c(F)c1-c1ccc(C2CCOCC2)nc1F,ZKJFKSWHKLXQMU-UHFFFAOYSA-N
rxn:4:198167:222699,Fc1c(Cl)cncc1-c1ccc(C2CCCNC2)c(C(F)(F)F)c1,FDOPOUXZTVYCCU-UHFFFAOYSA-N
rxn:4:198289:223000,Cc1c(Cl)ncc(-c2ccc(C3CCCNC3)c(F)c2)c1F,ZCOPJMWRWGGHGL-UHFFFAOYSA-N
rxn:4:198471:222699,Fc1cc2scnc2cc1-c1ccc(C2CCCNC2)c(C(F)(F)F)c1,JFLMDQPDLVHSCI-UHFFFAOYSA-N
rxn:4:198826:222925,Fc1ccc2cc(-c3ccc(C4CNC4)c(C(F)(F)F)c3)cnc2c1F,XCRZXUVEUUYAPT-UHFFFAOYSA-N
rxn:4:201287:228223,CC(F)(F)COc1ncc(-c2ccc(C3CC3)nc2F)cc1C#N,QLRWLGTVLLBLAE-UHFFFAOYSA-N
rxn:4:201294:227899,CCC#Cc1cncc(-c2cnc(OCC3CC3)c(C#N)c2)c1,HMOBNZSPDSFBGX-UHFFFAOYSA-N
rxn:4:201294:228223,N#Cc1cc(-c2ccc(C3CC3)nc2F)cnc1OCC1CC1,RGPSLDBVFHAYKF-UHFFFAOYSA-N
rxn:4:202856:223242,FC(F)(F)COc1cnc(-c2ccnc(C3CCNC3)c2)cn1,SSKWTIYUTCQAAP-UHFFFAOYSA-N
rxn:4:203146:226355,COc1cc(Cl)c(-c2cnc(OCC3CCC3)cn2)cc1C1CC1,UDNZAVQERDIZAY-UHFFFAOYSA-N
rxn:4:203154:227106,Cc1cc(F)c(-c2cnc(OCC3CCC3)nc2)cc1C1CC1,GTUCYINRJUKJLY-UHFFFAOYSA-N
rxn:4:203154:227899,CCC#Cc1cncc(-c2cnc(OCC3CCC3)nc2)c1,DMBSMNDGVSOPLH-UHFFFAOYSA-N
rxn:4:205024:225859,N#Cc1ccc([N+](=O)[O-])cc1-c1cnc(N2CCCCC2)c(Cl)c1,SDHIPMQRFFTRDO-UHFFFAOYSA-N
rxn:4:205225:225201,CCc1ccnc(-c2ccc(OC3CCCC3)c(F)c2F)c1C#N,JZVBAFBSRPDVNE-UHFFFAOYSA-N
rxn:4:205317:225881,CCc1cnc(-c2ccc(C3CCOCC3)nc2F)cc1[N+](=O)[O-],BLMWLJLDEWPZGW-UHFFFAOYSA-N
rxn:4:208016:222803,FC(F)n1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cn1,OSOXKMOPXTVFIP-UHFFFAOYSA-N
rxn:4:209760:227793,O=[N+]([O-])c1cc(-c2cnc(C3CCCCC3)nc2Cl)c(F)cc1Cl,FZBQAXLDFUPDSJ-UHFFFAOYSA-N
rxn:4:209970:225499,O=[N+]([O-])c1cc(-c2ccc(C3CCCCC3)cc2F)cc2[nH]ccc12,SUUYONAZUPSXDZ-UHFFFAOYSA-N
rxn:4:210573:225677,COc1nc2cc(-c3ccc(C4CCCCC4)nc3F)cnc2cc1C,HVZFDSCWWZSKQH-UHFFFAOYSA-N
rxn:4:211623:222803,Fc1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)ccn2nccc12,MUKHNFQAWTVRNW-UHFFFAOYSA-N
rxn:4:215320:225923,N#Cc1ncc([N+](=O)[O-])cc1-c1cnc(OC2CCCC2)nc1Cl,ZDAWZHOIUKHBMS-UHFFFAOYSA-N
rxn:4:176363:223242,FC(F)COc1ccc(-c2ccnc(C3CCNC3)c2)cc1,IWAUPDKMISERGY-UHFFFAOYSA-N
rxn:4:176404:223199,Fc1cc(OCC(F)(F)F)ccc1-c1cccc(C2CCNC2)c1,NMQZAOSQRVHBMJ-UHFFFAOYSA-N
rxn:4:176438:223239,FC(F)(F)C(F)(F)Oc1ccc(-c2cncc(C3CCCN3)c2)c(Cl)c1,UFJLPFCWDCFTDB-UHFFFAOYSA-N
rxn:4:180171:223178,CONC(=O)c1ccc(F)c(-c2c(F)cc(-c3ccc(OC)cc3)cc2F)c1,KEUPOSDYXDVIFK-UHFFFAOYSA-N
rxn:4:180362:222405,COc1cc(-c2ccccc2C)ccc1-c1cccc(C2NC(=O)NC2=O)c1,SNGUSWPEIDBLOQ-UHFFFAOYSA-N
rxn:4:181008:223131,Fc1c(-c2ccc(N3CCNCC3)cc2)ccc(C(F)F)c1F,VHGMXLLRXIXPOY-UHFFFAOYSA-N
rxn:4:191283:223200,FC(F)(F)Sc1ccc(-c2ccc(C3CCNC3)cc2)cn1,CMXMZNKENNGELZ-UHFFFAOYSA-N
rxn:4:192816:222855,COc1cc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)cc(C2CCCNC2)c1,CEFXSIALNMIMKB-UHFFFAOYSA-N
rxn:4:192817:222773,O=C(NC1CCOCC1)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,QLGDRMSCDOQVGO-UHFFFAOYSA-N
rxn:4:192857:226320,N#CC1(c2ccc(F)c(-c3ccc(OC4CCCC4)nc3)c2)CC1,HFSSKDORYZUGQE-UHFFFAOYSA-N
rxn:4:195074:225677,Fc1nc(C2CCCCC2)ccc1-c1cccc(N=C=S)c1F,AVQXTYJKYYFGHN-UHFFFAOYSA-N
rxn:4:195134:225683,Cc1nc(C2CCCOC2)ccc1-c1cc(C(F)F)ncc1F,BXNFJJMLJXRQQO-UHFFFAOYSA-N
rxn:4:196779:222855,COc1cc(-c2ccc(-c3ccc(F)cc3C)cn2)cc(C2CCCNC2)c1,OUNAXHWEBQPUGS-UHFFFAOYSA-N
rxn:4:196866:227779,O=[N+]([O-])c1cc(F)c(F)c(-c2ccc(C3CCCOC3)nc2F)c1,WOEDJAMDGVTZRT-UHFFFAOYSA-N
rxn:4:197015:224001,CN1CCO[C@H](c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)c(Cl)c3)cc2)C1,XDEWQVOVVBBRKW-NRFANRHFSA-N
rxn:4:198223:222787,Cc1ccncc1-c1ccc(NC(=O)OC(C)(C)C)cc1Cl,WLKUULQKEUQTKU-UHFFFAOYSA-N
rxn:4:201294:227705,COc1cc(C(F)F)ncc1-c1cnc(OCC2CC2)c(C#N)c1,XTCBCOIXWMXIQD-UHFFFAOYSA-N
rxn:4:203190:228216,FC1(F)CC(COc2ncc(-c3cncc(C4CC4)c3Cl)cn2)C1,LEIZNECWUWGBBV-UHFFFAOYSA-N
rxn:4:203190:228899,COc1nc(Cl)ccc1-c1cnc(OCC2CC(F)(F)C2)nc1,WRWBCUDNTDDUNM-UHFFFAOYSA-N
rxn:4:203190:229118,Cc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cc(F)n1,FVZDVPWMAQSBFM-UHFFFAOYSA-N
rxn:4:203242:222992,OC1CCCCN1c1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1,WBMILJCUBRGIMX-UHFFFAOYSA-N
rxn:4:205036:226665,N#Cc1cc(F)c([N+](=O)[O-])cc1-c1cnc(C2CCCOC2)nc1,PRMISABRNVQGGX-UHFFFAOYSA-N
rxn:4:205264:228211,Cc1cc([N+](=O)[O-])cc(-c2cc(N3CCCC3)cs2)c1C#N,GNKJYBBDSIRQJM-UHFFFAOYSA-N
rxn:4:206000:222398,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1NC(=O)NC1CC1,MFWJFWQUHUZGCX-UHFFFAOYSA-N
rxn:4:206044:228247,CC(=O)c1ccc(F)c(-c2cnc(OC3CCCC3)nc2)c1,IQKXFIUKEGACQF-UHFFFAOYSA-N
rxn:4:208142:225677,O=[N+]([O-])c1cnc(Cl)c(-c2ccc(C3CCCCC3)nc2F)c1,GUHKRRKWTXJKIK-UHFFFAOYSA-N
rxn:4:208567:222803,FC(F)(F)c1cc(-c2cnc(C3CC3(F)F)nc2)ccc1C1CCNC1,JFRGBVXCIZUKSA-UHFFFAOYSA-N
rxn:4:209948:225201,N#Cc1cc(-c2ccc(OC3CCCC3)c(F)c2F)c2[nH]ccc2c1,IJSYUZHSIASMHZ-UHFFFAOYSA-N
rxn:4:209970:225061,CC1CCN(c2ccc(-c3cc([N+](=O)[O-])c4cc[nH]c4c3)c(F)c2)CC1,ZYZBWLRJHYZPDR-UHFFFAOYSA-N
rxn:4:211267:222803,Cc1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(C)n1,PSADEVGOMZPKBR-UHFFFAOYSA-N
rxn:4:211318:222699,FC(F)(F)c1cc(-c2cnc3csnc3c2)ccc1C1CCCNC1,CRGJCPQYWXPOBS-UHFFFAOYSA-N
rxn:4:217545:225043,Cc1c([N+](=O)[O-])cc(-c2ccc(OC3CCCCC3)c(F)c2)c2[nH]ncc12,NQYFHFXEHKGSRU-UHFFFAOYSA-N
rxn:4:218047:222699,FC(F)(F)c1cc(-c2cnc(Cl)c3nc[nH]c23)ccc1C1CCCNC1,SEHMCCDWJREZRH-UHFFFAOYSA-N
rxn:4:225314:186753,COc1cc(CN(C)C2CC2)ccc1-c1cnc(-c2ccc(F)cc2)nc1Cl,RGUJEVFNZSYFQK-UHFFFAOYSA-N
rxn:4:173493:222389,COC(=O)c1cc(F)c(OCc2ccc(OC)cc2)c(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,JXVWPNUDAWVVRW-UHFFFAOYSA-N
rxn:4:176397:223242,Fc1c(OCC(F)F)ccc(-c2ccnc(C3CCNC3)c2)c1Cl,KQYZZAVPBLEGQG-UHFFFAOYSA-N
rxn:4:178129:222405,CCc1ccc(C#Cc2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)cc1,SYWSZZSDFVOAJB-UHFFFAOYSA-N
rxn:4:185754:226639,Cc1nccn1-c1cncc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)c1,FIAIMMOUACGRBM-UHFFFAOYSA-N
rxn:4:188113:223200,FC(F)COc1ccc(-c2ccc(C3CCNC3)cc2)nc1,MHZNTPOIVCXBML-UHFFFAOYSA-N
rxn:4:188510:226336,CCCOc1ccc(-c2cc(C#N)c(C3CC3)cc2Cl)cn1,OMQFLIXICGTZHS-UHFFFAOYSA-N
rxn:4:188746:223311,FC1(F)CC1COc1ccc(-c2cccc(C3CNC3)c2)nc1,CWTFTDBDHMNIDE-UHFFFAOYSA-N
rxn:4:191263:223000,Fc1cc(-c2cncc(OC(F)F)c2)ccc1C1CCCNC1,JXQWTHGPGNDGEV-UHFFFAOYSA-N
rxn:4:191332:222925,N#CCc1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c(Cl)c1,RWSXVFBKTQWCBR-UHFFFAOYSA-N
rxn:4:191779:223312,COc1cc(F)c([N+](=O)[O-])cc1-c1ccc(C2CNC2)cc1,HLBRHMVNMJVRNE-UHFFFAOYSA-N
rxn:4:192812:222396,O=C(NC1CCC(O)CC1)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,NHOZFVLZDZNANR-UHFFFAOYSA-N
rxn:4:194579:222396,O=C(NC1CCC(O)CC1)c1ccc(-c2ccc(-c3cc4ccc(S(F)(F)(F)(F)F)cc4[nH]3)cc2)cc1,YTDHNJCHSCSBJZ-UHFFFAOYSA-N
rxn:4:195206:223002,Fc1cc(C2CCNCC2)ccc1-c1nccc(C(F)(F)F)c1Cl,BDZRPPKKIQUPCU-UHFFFAOYSA-N
rxn:4:195643:226971,Cc1cc([N+](=O)[O-])cc(-c2ccc3c(c2)CCCOC3)c1F,SDGPQNLFEHHKQP-UHFFFAOYSA-N
rxn:4:195704:227413,Cc1c(F)c(-c2cnc(C3CCC3)cc2F)cc([N+](=O)[O-])c1F,BTJHYLMRUYQRPN-UHFFFAOYSA-N
rxn:4:195862:226444,Cc1nc(C2CCCO2)ccc1-c1cncc(C2CC2(F)F)c1,KTMTXVXRHRNTGU-UHFFFAOYSA-N
rxn:4:196810:222855,COc1cc(-c2ccc(-c3ccc(F)cc3C)nc2)cc(C2CCCNC2)c1,CKLCZGJSHUEZSD-UHFFFAOYSA-N
rxn:4:196866:228912,COc1cc(-c2ccc(C3CCCOC3)nc2F)cnc1Cl,MXPVZPRZVRJHDF-UHFFFAOYSA-N
rxn:4:198779:222925,Fc1cc2nc(Cl)ccc2cc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,XCUQDAXLOLSQGY-UHFFFAOYSA-N
rxn:4:202835:227944,CC(C)(C)c1cncc(-c2cnc(OC(F)F)c(C#N)c2)c1,GZFZCHQDVJIALR-UHFFFAOYSA-N
rxn:4:202963:225941,CCCOc1cnc(-c2cnc(C3CC3)c(C(F)(F)F)c2)cn1,BNZHLSGPHRBQOP-UHFFFAOYSA-N
rxn:4:202978:226751,Cc1cc(OC(F)(F)F)ccc1-c1cnc(C=C[CH+]C(=O)[O-])nc1,VSCHRCHUEIAERO-UHFFFAOYSA-N
rxn:4:203067:228014,Clc1c(-c2cnc(OCC3CCO3)cn2)cccc1C1CC1,PDZGCCKEIYPVEM-UHFFFAOYSA-N
rxn:4:205827:225881,Fc1nc(C2CCOCC2)ccc1-c1ccc(Cl)c(-c2nc(C(F)(F)F)c[nH]2)c1,GSSBTPSLNAESJJ-UHFFFAOYSA-N
rxn:4:206044:226834,FC(F)(F)COc1cncc(-c2cnc(OC3CCCC3)nc2)c1,JQDZXGYICJLRJZ-UHFFFAOYSA-N
rxn:4:206044:227447,Fc1ccc(C2CC2)c(F)c1-c1cnc(OC2CCCC2)nc1,DJVDCHOPGSNZJP-UHFFFAOYSA-N
rxn:4:206044:228216,Clc1c(-c2cnc(OC3CCCC3)nc2)cncc1C1CC1,ICQIYKIXHZGDGQ-UHFFFAOYSA-N
rxn:4:206526:228247,CC(=O)c1ccc(F)c(-c2cnc(OC3CCC(F)(F)CC3)nc2)c1,ICTISJHTTKVFJC-UHFFFAOYSA-N
rxn:4:208261:225540,C#Cc1ncc(-c2ccc(C#N)c(OCC(C)C)c2)c(C)n1,MISAWGGYSHZOHH-UHFFFAOYSA-N
rxn:4:211589:222803,Fc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cc2cn[nH]c12,LXWDXIJZQOHARG-UHFFFAOYSA-N
rxn:4:217311:225208,Cc1nc(N2CCCC(C)C2)ncc1-c1cc([N+](=O)[O-])cc2cn[nH]c12,WCINDTBLJNYTLA-UHFFFAOYSA-N
rxn:4:217539:226587,Cc1c(-c2cnc(OC3CCC3)cc2F)cc([N+](=O)[O-])c2[nH]ncc12,ZYBIBXGOSDFHHL-UHFFFAOYSA-N
rxn:4:217545:223070,Cc1c([N+](=O)[O-])cc(-c2csc(NC(=O)OC(C)(C)C)c2)c2[nH]ncc12,FINLBRVVQIORPG-UHFFFAOYSA-N
rxn:4:224390:193258,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1)N1CCOCC1,UIRKGIMRNXURAT-UHFFFAOYSA-N
rxn:4:176397:223360,CNCc1cccc(-c2ccc(OCC(F)F)c(F)c2Cl)c1F,PIRFJXVFAQQQIT-UHFFFAOYSA-N
rxn:4:178681:223002,Fc1cc(C2CCNCC2)ccc1-c1c(F)cc(OC(F)F)cc1F,JJQXBMZFVVBFPZ-UHFFFAOYSA-N
rxn:4:178829:223241,FC(F)(F)Cc1ccc(-c2cncc(C3CCNC3)c2)cc1,RFCAEHLRIHGOGR-UHFFFAOYSA-N
rxn:4:181357:223200,CC(F)(F)c1ccc(-c2ccc(C3CCNC3)cc2)cc1F,FNQXBWWNRUHLEU-UHFFFAOYSA-N
rxn:4:181496:223312,FC1(F)CC1(F)c1ccc(-c2ccc(C3CNC3)cc2)cc1,DDACLAHTCDYRDM-UHFFFAOYSA-N
rxn:4:182529:223000,Cc1c(-c2ccc(C3CCCNC3)c(F)c2)ccc(Cl)c1F,GEMZAENZVBXSIM-UHFFFAOYSA-N
rxn:4:186710:224390,COC(=O)C1CN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2Cl)C1,OATPZIVKAVWGQQ-UHFFFAOYSA-N
rxn:4:186720:226816,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3ccoc3)nc2Cl)c1)N1CCCC1,IBCZIBYWOQBKHQ-UHFFFAOYSA-N
rxn:4:188138:223307,O=[N+]([O-])c1cc(OC(F)F)ccc1-c1ccc2c(c1)CCNC2,QKALLIJHQOTONL-UHFFFAOYSA-N
rxn:4:191415:226508,O=C(c1cc(-c2ccc(OCC3CC3)nc2F)cnc1F)C(F)(F)F,DRDKJJMTPWBVPJ-UHFFFAOYSA-N
rxn:4:192162:226432,CCOc1cc(-c2ccc(C3CCCC3)nc2F)cnc1C,PTBUNUGUDHBKIZ-UHFFFAOYSA-N
rxn:4:192532:224014,COc1nc(C)c(C(C)=O)cc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1Cl,UEKNVTPLTRMJGF-UHFFFAOYSA-N
rxn:4:192842:223139,Fc1ncc(-c2ccc(-c3ccc(C4CCNCC4)nc3)cc2)cc1C(F)(F)F,VLXFIRKEKIRTED-UHFFFAOYSA-N
rxn:4:192843:226044,COc1c([N+](=O)[O-])cc(F)c(F)c1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,PBOITXDINKSAQT-UHFFFAOYSA-N
rxn:4:194966:222803,N#Cc1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)ccc(Cl)c1F,YXBCFDBTKSRRIG-UHFFFAOYSA-N
rxn:4:195068:222999,Fc1cc(-c2cc(Cl)cc(C3CCCNC3)c2)ccc1N=C=S,SJXNSWCQYFBVRZ-UHFFFAOYSA-N
rxn:4:195305:222803,COc1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)nc1Cl,MLUQBPSFCYOBEA-UHFFFAOYSA-N
rxn:4:195496:223170,FS(F)(F)(F)(F)c1ccc(-c2cnc(C3CCCNC3)nc2)cn1,ADGOMEXUJLXUMH-UHFFFAOYSA-N
rxn:4:196477:222511,O=C(NC1CCCCC1)c1cc(-c2ccc(-c3ccc(F)c(F)c3)nc2)cc([N+](=O)[O-])c1,NJMYMBATIAGQCN-UHFFFAOYSA-N
rxn:4:198187:222849,N#Cc1cc(-c2cnc(F)c(F)c2Cl)ccc1C1CCNCC1,QBIXIGNXRVQGNC-UHFFFAOYSA-N
rxn:4:201294:227769,COc1ncc([N+](=O)[O-])cc1-c1cnc(OCC2CC2)c(C#N)c1,KBMDCITZWLJFDZ-UHFFFAOYSA-N
rxn:4:202951:226457,COc1cc([N+](=O)[O-])cc(-c2ccc(C3CCOC3)c(F)c2)c1C#N,KGRSLVVCMMGFPH-UHFFFAOYSA-N
rxn:4:203154:227667,CC(=O)c1ccc(F)c(-c2cnc(OCC3CCC3)nc2)c1F,BKTJCLYQQCPYJP-UHFFFAOYSA-N
rxn:4:203190:228090,CCOCc1cncc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,RRXWFGBWEFEHDT-UHFFFAOYSA-N
rxn:4:203190:228323,CCOc1nccc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1F,ZHSRZMHNASQGGP-UHFFFAOYSA-N
rxn:4:205264:225504,CCCCn1cnc2cc(-c3cc([N+](=O)[O-])cc(C)c3C#N)ccc21,CHTWPRNHWOEEEQ-UHFFFAOYSA-N
rxn:4:206000:223001,Fc1ccc(C2CCCNC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,GPUCHLXUDQLGSC-UHFFFAOYSA-N
rxn:4:206043:228247,CC(=O)c1ccc(F)c(-c2cnc(C#C[Si](C)(C)C)cn2)c1,KOQHAFWVVIWWQT-UHFFFAOYSA-N
rxn:4:206044:227518,COc1ccc(-c2cnc(OC3CCCC3)nc2)c(F)c1C#N,SSVDKSGIQKMBMW-UHFFFAOYSA-N
rxn:4:206044:227957,Cc1nc(C(C)C)ccc1-c1cnc(OC2CCCC2)nc1,LJKVAIZXESXWSH-UHFFFAOYSA-N
rxn:4:206787:228247,CC(=O)c1ccc(F)c(-c2cnc(OC3CCCCC3)nc2C)c1,MDQZBWAWTCFQDW-UHFFFAOYSA-N
rxn:4:209179:222855,COc1cc(-c2ccc(-c3ccc(F)c(F)c3)nn2)cc(C2CCCNC2)c1,NRWFZZOANJZMHH-UHFFFAOYSA-N
rxn:4:211545:225923,ClC1=CCn2c(-c3cnc(OC4CCCC4)nc3Cl)cnc2O1,CYOYRQZIKPCISN-UHFFFAOYSA-N
rxn:4:211559:222803,Fc1ccc2nc(-c3ccc(C4CCNC4)c(C(F)(F)F)c3)cn2c1,XHUFAPACXVSTRG-UHFFFAOYSA-N
rxn:4:224013:189527,COc1ccc(CN2CCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,INETUNAHKBTKND-UHFFFAOYSA-N
rxn:4:177125:223312,CCOC(=O)c1ccc(-c2ccc(C3CNC3)cc2)cc1C,JQBGMUPTYRYCMO-UHFFFAOYSA-N
rxn:4:178748:223138,FC(F)(F)C#Cc1ccc(-c2ccnc(C3CCNCC3)c2)cc1,YMKLLJVOTPOEAT-UHFFFAOYSA-N
rxn:4:179079:223312,Cc1cc(OC(F)(F)F)ccc1-c1ccc(C2CNC2)cc1,XYMWNLKOCMEBOU-UHFFFAOYSA-N
rxn:4:180984:223200,FC(F)(F)c1ccc(-c2ccc(C3CCNC3)cc2)c(Cl)c1,QOGADMZJPORQOX-UHFFFAOYSA-N
rxn:4:186750:227634,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3ccsc3)nc2)c1)N1CCC(F)(F)C1,LQPSNJUROMNJIQ-UHFFFAOYSA-N
rxn:4:188744:228340,COc1cc(-c2sc(C3CC3)nc2OC)ccc1C=C[N+](=O)[O-],HPMDHAJTRPDYCL-UHFFFAOYSA-N
rxn:4:191228:222803,COC(=O)c1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)ns1,NARJSCASVVFHJE-UHFFFAOYSA-N
rxn:4:191281:222985,Cc1nc(C2CCCNC2)ccc1-c1nccc(OC(F)F)c1Cl,UDQGGCLBRRKPIR-UHFFFAOYSA-N
rxn:4:191535:223241,FC(F)(F)Cc1ccc(-c2cncc(C3CCNC3)c2)nc1,GEOQHXIKBQSMKJ-UHFFFAOYSA-N
rxn:4:191828:223242,COc1nc(C(F)(F)F)ccc1-c1ccnc(C2CCNC2)c1,IPLQXNONNNGTOF-UHFFFAOYSA-N
rxn:4:192881:223017,COC(=O)c1cccc2cc(-c3ccc(OC4CCCC4)nc3F)[nH]c12,GCQCPDOKACGIPH-UHFFFAOYSA-N
rxn:4:193472:225316,O=C(c1ccc(F)c(-c2cnc(-c3cccc(F)c3)nc2Cl)c1)N1CCCCC1,PTLIXISMQUWWTQ-UHFFFAOYSA-N
rxn:4:195065:225300,Fc1ccc(N=C=S)cc1-c1ccc(OC2CCOCC2)nc1F,CRWMQUFANREJDQ-UHFFFAOYSA-N
rxn:4:195157:223000,O=[N+]([O-])c1cc(-c2ccc(C3CCCNC3)c(F)c2)cc(Cl)c1F,GTFGMLJKZIKKNX-UHFFFAOYSA-N
rxn:4:195316:223000,COc1nc(Cl)ccc1-c1ccc(C2CCCNC2)c(F)c1,MWBWOXBUHIHOIA-UHFFFAOYSA-N
rxn:4:195613:227278,Cc1c(Cl)cc([N+](=O)[O-])cc1-c1ccc(C2(C#N)CC2)nc1,GNLMRPRHGZXWCC-UHFFFAOYSA-N
rxn:4:196868:227343,COC(=O)c1cc(C)cc(-c2ccc(C3CCCCO3)nc2F)c1,OFQMSSUDKBCDRS-UHFFFAOYSA-N
rxn:4:198158:222704,Fc1cc(Cl)ncc1-c1ccc(C2CCNCC2)c(C(F)(F)F)c1,SEFYVYVRYLUWSJ-UHFFFAOYSA-N
rxn:4:201282:228377,CCCOc1ccc(-c2cc(C)cc([N+](=O)[O-])c2)c(C#N)n1,UHFKNDZMGYIGOU-UHFFFAOYSA-N
rxn:4:202860:226340,N#Cc1cc(-c2cnc(OCC(F)(F)F)nc2)c(Cl)c(C2CC2)c1,IAHQYMZTIWXXKJ-UHFFFAOYSA-N
rxn:4:203190:228232,FC1(F)CC(COc2ncc(-c3cnc(Cl)c(C4CC4)c3)cn2)C1,ARQDPWGSBKIMCD-UHFFFAOYSA-N
rxn:4:205024:225801,N#Cc1ccc([N+](=O)[O-])cc1-c1ccnc(OC2CCCC2)c1Cl,CHSYAYSVMIOTLW-UHFFFAOYSA-N
rxn:4:205037:224603,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1cccc2c1cnn2C1CCCCO1,SVVHJYCOHPSIGL-UHFFFAOYSA-N
rxn:4:205259:227413,Cc1c(C#N)cc(-c2cnc(C3CCC3)cc2F)cc1[N+](=O)[O-],PNFRXJKWJKZGML-UHFFFAOYSA-N
rxn:4:205264:225219,Cc1cc([N+](=O)[O-])cc(-c2cnc(N3CCCCC3C)cc2F)c1C#N,ZWRFAPZTKCPHSY-UHFFFAOYSA-N
rxn:4:205264:226659,Cc1cc([N+](=O)[O-])cc(-c2cnc(N3CCCC3)c(Cl)c2)c1C#N,MPYVQUICIGPHKW-UHFFFAOYSA-N
rxn:4:205264:226665,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCOC3)nc2)c1C#N,PLMABHYSACHVNR-UHFFFAOYSA-N
rxn:4:205317:225677,CCc1cnc(-c2ccc(C3CCCCC3)nc2F)cc1[N+](=O)[O-],HDLBIPSXTXOYEU-UHFFFAOYSA-N
rxn:4:206044:227283,N#Cc1cc(-c2cnc(OC3CCCC3)nc2)cc(C2CC2)n1,MVYXVSOJGKPQOT-UHFFFAOYSA-N
rxn:4:208261:225657,C#Cc1ncc(-c2ccc(N3CCOCC3)c(C)c2)c(C)n1,ZDYFWQVSISYDNJ-UHFFFAOYSA-N
rxn:4:208515:226134,Cc1c(-c2cnc(C3CC3)nc2Cl)cc(C#N)cc1C1CC1,NXHLQPFJRYJXFD-UHFFFAOYSA-N
rxn:4:209177:222855,COc1cc(-c2cnc(-c3cc(F)cc(F)c3)cn2)cc(C2CCCNC2)c1,VQFPRRVPZJERCE-UHFFFAOYSA-N
rxn:4:210375:225674,CC(=O)c1c[nH]c2c(-c3cnc(C4CCCCC4)cc3F)cnc(Cl)c12,KCTNQACMANXFKP-UHFFFAOYSA-N
rxn:4:211593:222803,Fc1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)ccc2cn[nH]c12,VGIFQOMMXWIDKW-UHFFFAOYSA-N
rxn:4:224386:177334,COc1cc(OC)c(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)cc1C(C)=O,DKRLAKXTBBFCEX-UHFFFAOYSA-N
rxn:4:173491:222389,COC(=O)c1cc(OC)c(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c(OCc2ccccc2)c1,HMOBPVJZAWTLIR-UHFFFAOYSA-N
rxn:4:176397:223400,CNCc1cccc(-c2ccc(OCC(F)F)c(F)c2Cl)c1,XPAKCYQXIWYEFZ-UHFFFAOYSA-N
rxn:4:178634:223200,FC(F)(F)Oc1ccc(-c2ccc(C3CCNC3)cc2)cc1,CULCOPUIXWUGNS-UHFFFAOYSA-N
rxn:4:178748:223146,FC(F)(F)C#Cc1ccc(-c2cccc(C3CNCCO3)c2)cc1,YZAWDQGHMLQUFD-UHFFFAOYSA-N
rxn:4:184364:225314,CCOC(=O)Cc1cc(C#N)c(F)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1,NYWIPZFEDREPRV-UHFFFAOYSA-N
rxn:4:188744:228233,COc1cc(-c2cnc(C(C)=O)cc2C)ccc1C=C[N+](=O)[O-],PTXBLOVZLATPCD-UHFFFAOYSA-N
rxn:4:191218:222803,COC(=O)c1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)s1,SGYRNCFEUNRIBF-UHFFFAOYSA-N
rxn:4:191548:223241,FCC(F)(F)c1ccc(-c2cncc(C3CCNC3)c2)cn1,AIZYMQRHRHEJEC-UHFFFAOYSA-N
rxn:4:191549:223241,FCC(F)(F)c1ccc(-c2cncc(C3CCNC3)c2)nc1,CJFLEBVDMBPTGI-UHFFFAOYSA-N
rxn:4:194886:223004,Fc1cc(-c2ncc(C(F)(F)F)s2)ccc1C1CCNCC1,ULTHQHTTWLSHHC-UHFFFAOYSA-N
rxn:4:194916:222803,C#Cc1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cn1,MDMBNKOQFHQOHF-UHFFFAOYSA-N
rxn:4:195062:223005,S=C=Nc1ccc(-c2ccc(C3CCNCC3)c(Cl)c2)c(Cl)c1,QPUPZAIQXVEHQZ-UHFFFAOYSA-N
rxn:4:195158:227432,Cc1nc(C2COC2)ccc1-c1ccc(Cl)c([N+](=O)[O-])c1F,VPZDYBTZIJDYCX-UHFFFAOYSA-N
rxn:4:195600:227470,CCCOc1ncc(-c2cc(F)c(N=C=S)cc2C)c(C)n1,OZLDGZFIYNSPNQ-UHFFFAOYSA-N
rxn:4:195642:225881,Cc1cc(F)c(-c2ccc(C3CCOCC3)nc2F)cc1[N+](=O)[O-],JDATWODGBYRJPW-UHFFFAOYSA-N
rxn:4:195704:226382,Cc1c(F)c(-c2cnc(C3CCCCC3)nc2)cc([N+](=O)[O-])c1F,JQSWGBOHSHMCCO-UHFFFAOYSA-N
rxn:4:196450:222807,O=C(NC1CC1)c1cc(-c2ccc(-c3ccc(F)c(F)c3)cn2)cc([N+](=O)[O-])c1,YVCJRUPDKYEUET-UHFFFAOYSA-N
rxn:4:196477:222925,Fc1ccc(-c2ccc(-c3ccc(C4CNC4)c(C(F)(F)F)c3)cn2)cc1F,QXQSTJDWAIOCIL-UHFFFAOYSA-N
rxn:4:198437:222803,FC(F)(F)c1cc(-c2csc3c(Cl)ccnc23)ccc1C1CCNC1,HWFAIHTUIDVYPX-UHFFFAOYSA-N
rxn:4:201294:227020,N#Cc1cc(-c2cncc(C#CC3CC3)c2)cnc1OCC1CC1,MDKJIFOIZPKYCX-UHFFFAOYSA-N
rxn:4:203190:227989,CC#Cc1ccc(F)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,AZQQQVXEOQIMDR-UHFFFAOYSA-N
rxn:4:203190:229111,Cc1cc(Cl)ncc1-c1cnc(OCC2CC(F)(F)C2)nc1,PSIUQOYWAJYJJQ-UHFFFAOYSA-N
rxn:4:205264:227502,Cc1cc([N+](=O)[O-])cc(-c2cnc(OC(C)C)c(Cl)c2)c1C#N,VLYOTUIHAAZIBN-UHFFFAOYSA-N
rxn:4:205264:228137,CCOc1ncc(-c2cc([N+](=O)[O-])cc(C)c2C#N)cc1C,NDASGYJWFCOWOC-UHFFFAOYSA-N
rxn:4:205493:227413,Fc1cc(C2CCC2)ncc1-c1cnc(OC2CCC2)nc1,DPAFIKFUBVKBSO-UHFFFAOYSA-N
rxn:4:205671:227787,N#Cc1nc(C2CCC2)ccc1-c1cc(Cl)c(F)c([N+](=O)[O-])c1,OXHHFTSWMKJVOQ-UHFFFAOYSA-N
rxn:4:206006:223105,CNS(=O)(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(F)cc1C,AVBFNRPPAUQJQO-UHFFFAOYSA-N
rxn:4:206055:227413,Fc1cc(C2CCC2)ncc1-c1cnc(OC2CCCC2)nc1Cl,LOSQMUDTBVIYPX-UHFFFAOYSA-N
rxn:4:207412:228247,CC(=O)c1ccc(F)c(-c2ccc3nc(C4CC4)c(C#N)c(Cl)c3c2)c1,ADSFXRHMBZDEHQ-UHFFFAOYSA-N
rxn:4:207995:222699,FC(F)c1nnc(-c2ccc(C3CCCNC3)c(C(F)(F)F)c2)s1,CWUYAOZOMGPFRX-UHFFFAOYSA-N
rxn:4:211462:222803,FC(F)(F)c1cc(-c2ccc3c(Cl)c[nH]c3n2)ccc1C1CCNC1,IIKRWSQLABJBLA-UHFFFAOYSA-N
rxn:4:211650:222803,Fc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cc2nc(Cl)[nH]c12,IXHFCBGZBZPMCM-UHFFFAOYSA-N
rxn:4:215320:224705,CC1CCN(c2ccc(-c3cc([N+](=O)[O-])cnc3C#N)c(F)c2F)CC1,UJXVKALCQFKFJL-UHFFFAOYSA-N
rxn:4:215320:225802,N#Cc1ncc([N+](=O)[O-])cc1-c1ccc(OC2CCCC2)nc1F,LOBKRLFSSNKEQG-UHFFFAOYSA-N
rxn:4:217340:226005,O=[N+]([O-])c1cc(-c2ccc(OCC(F)(F)F)c(F)c2)c2[nH]cnc2c1,PTTAXWLDQYRXSN-UHFFFAOYSA-N
rxn:4:218056:222699,FC(F)(F)c1cc(-c2cnc3[nH]ncc3c2Cl)ccc1C1CCCNC1,ASENPXUGQUDICP-UHFFFAOYSA-N
rxn:4:173871:224312,COc1cc(OCC(F)(F)C(F)F)ccc1-c1ccc(F)c(C(=O)N2CCN(C)CC2)c1,BUBYKFLQUGAAKG-UHFFFAOYSA-N
rxn:4:174584:222389,CCOC(=O)c1c(-c2ccccc2)oc2cc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c(OC)cc12,KPKMQXXAZWTLLP-UHFFFAOYSA-N
rxn:4:175631:222405,COc1ccc(COc2cc(F)c(-c3cccc(C4NC(=O)NC4=O)c3)cc2F)cc1,WKYVYGOKFJLWES-UHFFFAOYSA-N
rxn:4:176390:223242,Fc1cc(-c2ccnc(C3CCNC3)c2)c(F)cc1OCC(F)F,ZMGOFVOBPAOFGL-UHFFFAOYSA-N
rxn:4:178731:223200,C#Cc1cc(C(F)(F)F)ccc1-c1ccc(C2CCNC2)cc1,HFQNQIQXSBVBOL-UHFFFAOYSA-N
rxn:4:181003:223062,Fc1cc(C2CCNCC2)ncc1-c1ccc(C(F)(F)F)c(F)c1,OBWKAFNKBVBRJT-UHFFFAOYSA-N
rxn:4:186799:225835,O=C(COc1ccc(-c2cnc(-c3ccc(F)cc3)nc2)cc1F)N1CCOCC1,ZTKKBIBEIDOLNG-UHFFFAOYSA-N
rxn:4:188164:223241,O=[N+]([O-])c1c(OC(F)(F)F)cccc1-c1cncc(C2CCNC2)c1,GCCDECJBWAJUNX-UHFFFAOYSA-N
rxn:4:191830:223241,COc1cc(C(F)(F)F)ncc1-c1cncc(C2CCNC2)c1,ZYGNRGMBOWFNEL-UHFFFAOYSA-N
rxn:4:194123:226382,COC(=O)c1cc(-c2cnc(C3CCCCC3)nc2)c2[nH]ccc2c1,REUOMBXXMNIEFE-UHFFFAOYSA-N
rxn:4:195146:223216,O=C1CCc2cc(-c3ccc(N=C=S)c(F)c3Cl)ccc2N1,UJMMWECJIBZREJ-UHFFFAOYSA-N
rxn:4:195153:223049,O=C(NC1CC1)c1ccc(-c2cc([N+](=O)[O-])c(Cl)cc2F)c(F)c1,UJBMWYZZJSSXEP-UHFFFAOYSA-N
rxn:4:195252:222991,OC1CCCN(c2ccc(-c3c(F)cc(C(F)(F)F)nc3F)cc2)C1,KMSTVDYYOMGLQJ-UHFFFAOYSA-N
rxn:4:195704:225509,Cc1c(F)c(-c2ccc3c(C4CC4)nn(C)c3c2)cc([N+](=O)[O-])c1F,YYIPNBLBZFYMCY-UHFFFAOYSA-N
rxn:4:195792:226382,Clc1c(-c2cnc(C3CCCCC3)nc2)cncc1C1CC1,HQMXNTXAJMSAQE-UHFFFAOYSA-N
rxn:4:196477:222854,COc1ccc(C2CCCNC2)cc1-c1ccc(-c2ccc(F)c(F)c2)nc1,NKRKQYYMYUZRKJ-UHFFFAOYSA-N
rxn:4:196616:227026,N#Cc1ccc(-c2ccc(C3COCCO3)nc2F)cc1C1CC1,QERDEHCRWPFWRI-UHFFFAOYSA-N
rxn:4:196673:228469,Cc1ncc([N+](=O)[O-])cc1-c1ccc(C2CCCC2)nc1F,QJIBNUCRUOTSIK-UHFFFAOYSA-N
rxn:4:196868:227988,Fc1nc(C2CCCCO2)ccc1-c1cccc(C2CC2)c1F,BIBTWZITLAWSNO-UHFFFAOYSA-N
rxn:4:196952:227782,CN1CCCC1c1ccc(-c2ccc(C(F)(F)F)nc2F)cc1,NBMAMGWEBHAFKS-UHFFFAOYSA-N
rxn:4:197479:223200,CC12CC(c3ncc(-c4ccc(C5CCNC5)cc4)s3)(C1)C2,OHWMPXCTWUIIHO-UHFFFAOYSA-N
rxn:4:202978:226826,Cc1cc(-c2cnc(C=C[CH+]C(=O)[O-])nc2)c(F)c(C(F)(F)F)c1,BPGXESMQXQBCTE-UHFFFAOYSA-N
rxn:4:203190:226074,N#Cc1cccc2c(-c3cnc(OCC4CC(F)(F)C4)nc3)cccc12,DLVQZUOQLBTZIH-UHFFFAOYSA-N
rxn:4:203190:228330,CCOc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cnc1F,NHZFUSABCDOORY-UHFFFAOYSA-N
rxn:4:203190:228767,CCc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cc(F)n1,VAFBOFUEYIGEDT-UHFFFAOYSA-N
rxn:4:204984:225201,N#Cc1cc(C#N)cc(-c2ccc(OC3CCCC3)c(F)c2F)c1,HQOKQVAIOMUAQA-UHFFFAOYSA-N
rxn:4:205990:222999,FC(F)(F)c1ccc(-c2cnc(-c3cc(Cl)cc(C4CCCNC4)c3)nc2)cc1,KVZSWYYQVACOKI-UHFFFAOYSA-N
rxn:4:206044:228340,COc1nc(C2CC2)sc1-c1cnc(OC2CCCC2)nc1,IXESBFQWTZRPIC-UHFFFAOYSA-N
rxn:4:208246:225234,O=[N+]([O-])c1cc(-c2ccc(N3CCCCC3)c(F)c2F)[n+]([O-])cc1F,XQJAFZSGVANTEG-UHFFFAOYSA-N
rxn:4:209622:226337,N#Cc1cc(C2CC2)cc(-c2cnc(C3=CCCCC3)cn2)c1Cl,VQKQATZZFDSQLD-UHFFFAOYSA-N
rxn:4:213523:223311,FC(F)(F)COc1cnn(-c2ccc(-c3cccc(C4CNC4)c3)cn2)c1,MWJWWYOWDBKKFM-UHFFFAOYSA-N
rxn:4:215320:226134,Cc1c(-c2cc([N+](=O)[O-])cnc2C#N)cc(C#N)cc1C1CC1,QMJSOUGQNKXUNO-UHFFFAOYSA-N
rxn:4:217311:225831,Cc1cc(-c2cc([N+](=O)[O-])cc3cn[nH]c23)cnc1N1CCOCC1,FBNIORTVIXFPCC-UHFFFAOYSA-N
rxn:4:217545:224743,Cc1c([N+](=O)[O-])cc(-c2c(F)cc(C(=O)OC(C)(C)C)cc2F)c2[nH]ncc12,FCULYJGMSWJDGD-UHFFFAOYSA-N
rxn:4:178649:223002,Fc1cc(C2CCNCC2)ccc1-c1cccc(OC(F)F)c1F,VBVUFMVFAMYTOE-UHFFFAOYSA-N
rxn:4:178671:223200,Fc1cc(-c2ccc(C3CCNC3)cc2)cc(F)c1OC(F)F,JWFYDBFVHHBENE-UHFFFAOYSA-N
rxn:4:178771:223200,Fc1cc(-c2ccc(C3CCNC3)cc2)ccc1C#CC(F)(F)F,DXNUHOBMJGCBSB-UHFFFAOYSA-N
rxn:4:179169:227227,Fc1cc(-c2ccc(OCC3CC3)nc2)ccc1CC1CO1,HGRZEKIGAMZVGU-UHFFFAOYSA-N
rxn:4:179630:223241,FC(F)(F)[C@@H]1C[C@H]1c1ccc(-c2cncc(C3CCNC3)c2)cc1,ADRCOZKEPWQOQT-CXRLMVSZSA-N
rxn:4:180997:222886,N#Cc1cc(N2CCNCC2)ccc1-c1ccc(C(F)(F)F)cc1F,VGQBCRGAWZVIPI-UHFFFAOYSA-N
rxn:4:181357:223241,CC(F)(F)c1ccc(-c2cncc(C3CCNC3)c2)cc1F,SZSAUCGODAXFOH-UHFFFAOYSA-N
rxn:4:186543:225316,O=C(ON1C(=O)CCC1=O)c1ccc(C(F)(F)F)c(-c2cnc(-c3cccc(F)c3)nc2Cl)c1,YIIMEDQRGDAOHL-UHFFFAOYSA-N
rxn:4:187027:226816,O=C(c1cc(OC(F)(F)F)cc(-c2cnc(-c3ccoc3)nc2Cl)c1)N1CCC(F)(F)CC1,PSGCEUDWIOBEHK-UHFFFAOYSA-N
rxn:4:191425:223200,N#Cc1c(-c2ccc(C3CCNC3)cc2)ccc(C(F)(F)F)c1F,SJCGOZMVEGSIEF-UHFFFAOYSA-N
rxn:4:191730:223241,Cc1nc(OC(F)F)ccc1-c1cncc(C2CCNC2)c1,RSFLVVRJBNAZQJ-UHFFFAOYSA-N
rxn:4:194080:227432,Cc1nc(C2COC2)ccc1-c1cnc2ccc(OC(F)F)cc2c1Cl,WBKRQYCPVDZKCU-UHFFFAOYSA-N
rxn:4:194437:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc2cc(CN(C)C)ccc2c1,NDNLPLWNFCVKEX-UHFFFAOYSA-N
rxn:4:195146:223230,CC(=O)Nc1ccc(-c2ccc(N=C=S)c(F)c2Cl)c(C)c1,ZQVYXVPOPBFLRF-UHFFFAOYSA-N
rxn:4:195146:223239,Fc1c(N=C=S)ccc(-c2cncc(C3CCCN3)c2)c1Cl,XBIQWBOHSOMSIK-UHFFFAOYSA-N
rxn:4:196197:226382,O=C1C=CC(=O)N1c1cccc(-c2cnc(C3CCCCC3)nc2)c1,KPCOZAVWOJAKBW-UHFFFAOYSA-N
rxn:4:196856:227357,CCC(=O)c1cc(-c2ccc(C3CCCCO3)nc2)ccc1F,OKWLZXPFYGFLHH-UHFFFAOYSA-N
rxn:4:196867:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(C3CCOCC3)nc2F)c1,YTQPQOZNDAWHMG-UHFFFAOYSA-N
rxn:4:197092:222847,N#Cc1cc(-c2ccc3oc(C(F)(F)F)nc3c2)cc(C2CCCNC2)c1,NETBTKHWJXDRHB-UHFFFAOYSA-N
rxn:4:198120:222699,FC(F)(F)c1cc(-c2ccc(Cl)nc2)ccc1C1CCCNC1,MDWZBQPIVPYKAE-UHFFFAOYSA-N
rxn:4:202931:226155,CCOC(=O)c1cnc(-c2cc(C(C)=O)cc(C3CC3)c2)cn1,REYKVTWQRPYDNM-UHFFFAOYSA-N
rxn:4:202978:226900,O=C([O-])[CH+]C=Cc1ncc(-c2ccc(S(F)(F)(F)(F)F)cc2)cn1,FTKBSEDHJAIXPI-UHFFFAOYSA-N
rxn:4:203190:225778,N#Cc1cc(-n2cccn2)ccc1-c1cnc(OCC2CC(F)(F)C2)nc1,NYKXXHWBNIAGHR-UHFFFAOYSA-N
rxn:4:203190:228594,CCc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cc(C)n1,NJWRDHYLJKZZFZ-UHFFFAOYSA-N
rxn:4:203190:228709,Cc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cc(C#N)n1,MSQOZZJNAXCZHS-UHFFFAOYSA-N
rxn:4:205024:225868,N#Cc1ccc([N+](=O)[O-])cc1-c1ccc(N2CCOCC2)c(F)c1,VWLGLUDUQXVXTA-UHFFFAOYSA-N
rxn:4:205259:227861,Cc1c(C#N)cc(-c2cnc3c(c2)CCCC3)cc1[N+](=O)[O-],MGBMVXCUVIUBIA-UHFFFAOYSA-N
rxn:4:205264:227283,Cc1cc([N+](=O)[O-])cc(-c2cc(C#N)nc(C3CC3)c2)c1C#N,FCXGBPKXIFZCAM-UHFFFAOYSA-N
rxn:4:205334:223984,N#Cc1c(-c2ccc(Oc3ccc(F)cc3[N+](=O)[O-])cc2)ccnc1C1CC1,XSRLBMCFESZTPN-UHFFFAOYSA-N
rxn:4:205615:227787,CCC(C)c1ncc(-c2cc(Cl)c(F)c([N+](=O)[O-])c2)c(Cl)n1,IUHCGAZAOFGTRC-UHFFFAOYSA-N
rxn:4:205990:223001,Fc1ccc(C2CCCNC2)cc1-c1ncc(-c2ccc(C(F)(F)F)cc2)cn1,GXKBMAOOERIHIJ-UHFFFAOYSA-N
rxn:4:206048:226340,Cc1nc(OC2CCC2)ncc1-c1cc(C#N)cc(C2CC2)c1Cl,ZZQCFAQMBYCCEN-UHFFFAOYSA-N
rxn:4:209724:228101,N#Cc1cc(C#N)cc(-c2cnc(C3CCCCC3)cn2)c1,DXEUBXDUNZLRBK-UHFFFAOYSA-N
rxn:4:209963:225217,CC1CCCN(c2cc(F)c(-c3cc([N+](=O)[O-])cc4cc[nH]c34)cn2)C1,UXHWOKYFWUNTFP-UHFFFAOYSA-N
rxn:4:212745:224846,CCC1CCC(c2ccc(-c3cc(CN4CCOCC4)cc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)c3)cc2)CC1,HLQYWUPYFMCYLT-UHFFFAOYSA-N
rxn:4:227020:185754,FC(F)(F)C(Oc1cncc(-c2cncc(C#CC3CC3)c2)c1)C(F)(F)F,ZXMIVSJHKYJPMX-UHFFFAOYSA-N
rxn:4:176357:223280,FC(F)OCc1cccc(-c2cnc(C3CCNC3)nc2)c1,ZTJSOQIJLMPYCH-UHFFFAOYSA-N
rxn:4:176359:223242,FCCOc1ccc(-c2ccnc(C3CCNC3)c2)c(F)c1,UQSKGBYSGVDZIS-UHFFFAOYSA-N
rxn:4:181204:225923,CC(=O)c1cc(Cl)cc(-c2cnc(OC3CCCC3)nc2Cl)c1,KWIMVKOQZKVFFB-UHFFFAOYSA-N
rxn:4:181215:225923,CC(=O)c1ccc(-c2cnc(OC3CCCC3)nc2Cl)c(F)c1,PPUYESRPYNJQLR-UHFFFAOYSA-N
rxn:4:181225:225881,CC(=O)c1cc(Cl)c(-c2ccc(C3CCOCC3)nc2F)cc1F,MCCXRJPHNKEISP-UHFFFAOYSA-N
rxn:4:181259:222404,O=C1NC(=O)C(c2ccc(-c3ccc(S(F)(F)(F)(F)F)cc3)cc2)N1,IDUMYBPMLVOTRK-UHFFFAOYSA-N
rxn:4:181266:223200,Fc1cc(-c2ccc(C3CCNC3)cc2)cc(S(F)(F)(F)(F)F)c1,LBZXMYIKHPAHSB-UHFFFAOYSA-N
rxn:4:184363:225314,CCOC(=O)Cc1cc(C#N)cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1F,AOBJEFULCIQSRT-UHFFFAOYSA-N
rxn:4:188744:228450,COc1cc(-c2cc(C)c(F)c(F)c2F)ccc1C=C[N+](=O)[O-],OGNPUFLYQDRAAZ-UHFFFAOYSA-N
rxn:4:188744:228901,COc1cc(-c2cnc(Cl)cc2OC)ccc1C=C[N+](=O)[O-],LJKSVNMFTJUVRA-UHFFFAOYSA-N
rxn:4:192039:226508,COc1cc(C)c(-c2ccc(OCC3CC3)nc2F)cc1C#N,SFKDPFJEZNDKNU-UHFFFAOYSA-N
rxn:4:192812:222389,FC(F)(F)c1ccc(-c2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)nc2)cc1,IWHKZHCTYRQXIY-UHFFFAOYSA-N
rxn:4:192817:222743,CC(c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1)N1CCC(O)CC1,WBEOYYAMRXBUCE-UHFFFAOYSA-N
rxn:4:193628:226795,O=C(c1ccc(-c2cnc(-n3cccc3)nc2Cl)o1)N1CCC2(CC1)CC2(F)F,LIJKDFAQGXPWMD-UHFFFAOYSA-N
rxn:4:195075:223002,O=[N+]([O-])c1cc(Cl)ccc1-c1ccc(C2CCNCC2)cc1F,MRQDNIIHKBJVHY-UHFFFAOYSA-N
rxn:4:195097:222511,O=C(NC1CCCCC1)c1cc(-c2ccc(C(F)F)nc2Cl)cc([N+](=O)[O-])c1,KYFUSCZDMQSIAL-UHFFFAOYSA-N
rxn:4:195716:224331,NS(=O)(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)cc1F,BFOSXWJTHVNGHO-UHFFFAOYSA-N
rxn:4:196866:228469,Cc1ncc([N+](=O)[O-])cc1-c1ccc(C2CCCOC2)nc1F,KBLPBUCYVBLZBW-UHFFFAOYSA-N
rxn:4:198284:222803,Cc1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cc1F,QKHHCAWOJROJDF-UHFFFAOYSA-N
rxn:4:198779:224764,O=C(c1ccc(-c2cc3ccc(Cl)nc3cc2F)c(F)c1)N1CCOCC1,XXKMYZMWACYPTJ-UHFFFAOYSA-N
rxn:4:202951:227228,COc1cc([N+](=O)[O-])cc(-c2ccc(OCC(C)C)nc2)c1C#N,BKABLXOIDYNQGU-UHFFFAOYSA-N
rxn:4:203154:228325,COc1cc(OC)c(-c2cnc(OCC3CCC3)nc2)cn1,PVEXDHHPECFMJF-UHFFFAOYSA-N
rxn:4:203190:226134,Cc1c(-c2cnc(OCC3CC(F)(F)C3)nc2)cc(C#N)cc1C1CC1,RVIJQFAGOVDDIF-UHFFFAOYSA-N
rxn:4:205118:225884,COc1cnc(C#N)c(-c2ccc(C3COCCO3)c(F)c2)c1,XFFQSFNNTRBFCE-UHFFFAOYSA-N
rxn:4:205264:225923,Cc1cc([N+](=O)[O-])cc(-c2cnc(OC3CCCC3)nc2Cl)c1C#N,ZJHJQYLYKXEWPB-UHFFFAOYSA-N
rxn:4:205407:225677,COc1nc(C)c(-c2ccc(C3CCCCC3)nc2F)cc1[N+](=O)[O-],SKINFSUMCRXXNM-UHFFFAOYSA-N
rxn:4:205983:222926,Cc1nc(N2CCCC(O)C2)ncc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nn1,WRHPQMIUHDCYLI-UHFFFAOYSA-N
rxn:4:206044:227972,c1ncc(C2CCC2)cc1-c1cnc(OC2CCCC2)nc1,RWBGJKXIKROTDT-UHFFFAOYSA-N
rxn:4:208027:222699,FC(F)n1ccc(-c2ccc(C3CCCNC3)c(C(F)(F)F)c2)n1,KFEPHARZRQVHPC-UHFFFAOYSA-N
rxn:4:208382:225923,CCc1nc(Cl)cc(-c2cnc(OC3CCCC3)nc2Cl)n1,LBSUXZTUOGCHGM-UHFFFAOYSA-N
rxn:4:208508:222803,FC(F)(F)c1cc(-c2cnc(C3CC3)nc2)ccc1C1CCNC1,GBOPDSMHUWZBAQ-UHFFFAOYSA-N
rxn:4:208510:225234,COc1ncc(-c2ccc(N3CCCCC3)c(F)c2F)c(C)n1,AAVHCMHWUADMLG-UHFFFAOYSA-N
rxn:4:208591:223000,Fc1cc(-c2cnc(C3CC3(F)F)cn2)ccc1C1CCCNC1,KWMVEQFAZDLUHW-UHFFFAOYSA-N
rxn:4:209615:227994,CC(C)c1ccc(Cl)c(-c2cnc(C3CCCOC3)cn2)c1,VSOPCBIAUYIBGZ-UHFFFAOYSA-N
rxn:4:209753:228101,N#Cc1cc(C#N)cc(-c2cnc(C3CCCCC3)nc2)c1,KPFXXGLRNSJTPK-UHFFFAOYSA-N
rxn:4:215320:224646,N#Cc1cc(-c2cc([N+](=O)[O-])cnc2C#N)ccc1OC1CCOCC1,KRTGPQPFZNIAPB-UHFFFAOYSA-N
rxn:4:216391:224705,CC1CCN(c2ccc(-c3cnc(C#N)nc3Cl)c(F)c2F)CC1,RTFXOARDDWGYRE-UHFFFAOYSA-N
rxn:4:217543:224705,CC1CCN(c2ccc(-c3cc([N+](=O)[O-])cc4cnn(C)c34)c(F)c2F)CC1,AQVTYZNUOMIWOD-UHFFFAOYSA-N
rxn:4:173538:222389,Fc1c(OCc2ccccc2)ccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1OCc1ccccc1,SEXMUYOSQUEIGA-UHFFFAOYSA-N
rxn:4:176431:223242,Fc1cc(-c2ccnc(C3CCNC3)c2)c(F)cc1OCC(F)(F)F,NNDNGCNUKDGFLE-UHFFFAOYSA-N
rxn:4:180887:223004,C#Cc1ccc(-c2ccc(C3CCNCC3)c(F)c2)c(F)c1,ZFKRTGSKWOWMSQ-UHFFFAOYSA-N
rxn:4:181646:226446,Cc1nc(C2CCOC2)ccc1-c1ccc(C2CC(=O)C2)cc1F,NZYPMDITMSKZBO-UHFFFAOYSA-N
rxn:4:185753:226657,Cc1cc(-c2cnccc2OC(C(F)(F)F)C(F)(F)F)ccc1-c1ncon1,OJFMEDGDJCZGOK-UHFFFAOYSA-N
rxn:4:188147:223199,FC(F)(F)COc1ncc(-c2cccc(C3CCNC3)c2)cc1Cl,LKMYFJOVEXQHPB-UHFFFAOYSA-N
rxn:4:191376:226496,C#Cc1cc(-c2cnc(N(CC)CC)cc2F)cc([N+](=O)[O-])c1,BRNBHJIEKUOGNA-UHFFFAOYSA-N
rxn:4:191548:223200,FCC(F)(F)c1ccc(-c2ccc(C3CCNC3)cc2)cn1,JLJGOLICDQYCNR-UHFFFAOYSA-N
rxn:4:193244:224331,O=C(c1cc(F)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N1CCOCC1,OQMCPCMETDQRAY-UHFFFAOYSA-N
rxn:4:193502:226618,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccccn3)nc2)c1)N1CCCCC1,XKAUFEOACQNHDN-UHFFFAOYSA-N
rxn:4:195186:227085,O=[N+]([O-])c1cc(F)c(F)c(-c2ccc(C3CCCC3)nc2)c1,AGKYCFMRPBNUNL-UHFFFAOYSA-N
rxn:4:195189:222998,O=[N+]([O-])c1cc(F)c(-c2cc(F)cc(C3CCCNC3)c2)c(F)c1,JUDRGMCECOHNKB-UHFFFAOYSA-N
rxn:4:195216:223002,Fc1cc(C2CCNCC2)ccc1-c1cncc(C(F)(F)F)c1Cl,SKIREIMEIGPODJ-UHFFFAOYSA-N
rxn:4:195494:223241,Cc1c(-c2cncc(C3CCNC3)c2)cc(C#N)c(F)c1F,NAEQWNCZXLJQBM-UHFFFAOYSA-N
rxn:4:196616:228214,Fc1cc(C2CC2)ncc1-c1ccc(C2COCCO2)nc1F,FZFXYNQSIHIEJK-UHFFFAOYSA-N
rxn:4:196972:228473,O=[N+]([O-])c1ccc(F)c(-c2ccc(C3CCCCC3)nc2F)c1,FJPIDQDAANFNQE-UHFFFAOYSA-N
rxn:4:198145:222803,Fc1cncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c1Cl,SZPHXLUMKILABR-UHFFFAOYSA-N
rxn:4:198726:222803,Fc1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)ccc2cccnc12,RUHWQVGYFKQUKH-UHFFFAOYSA-N
rxn:4:198827:222511,O=C(NC1CCCCC1)c1cc(-c2cnc3cc(F)c(F)cc3c2)cc([N+](=O)[O-])c1,FNSCSBFNJHVOQQ-UHFFFAOYSA-N
rxn:4:201287:229024,Cc1cc(-c2cnc(OCC(C)(F)F)c(C#N)c2)cnc1C,WYIFNKFLYFSHJU-UHFFFAOYSA-N
rxn:4:203190:227533,COC(=O)c1ccc(Cl)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,FTWWVSWAAXVSPD-UHFFFAOYSA-N
rxn:4:205011:225881,N#CCc1cc(-c2ccc(C3CCOCC3)nc2F)c(F)cn1,VVNSCBBVMKMJDT-UHFFFAOYSA-N
rxn:4:205031:226572,N#Cc1cc([N+](=O)[O-])ccc1-c1cnc(OC2CCCC2)nc1,BEXSJFHQXRYIHO-UHFFFAOYSA-N
rxn:4:205172:227413,COc1cc(-c2cnc(C3CCC3)cc2F)cnc1[N+](=O)[O-],GLJFNQRNSXBWKR-UHFFFAOYSA-N
rxn:4:205177:225802,COc1cnc(-c2ccc(OC3CCCC3)nc2F)cc1[N+](=O)[O-],AQCAPBXGMZBOIE-UHFFFAOYSA-N
rxn:4:205315:227413,CCc1ncc(-c2cnc(C3CCC3)cc2F)cc1[N+](=O)[O-],AXEPRLNOSFULPV-UHFFFAOYSA-N
rxn:4:205347:226155,CC(=O)c1cc(-c2ccc(C3(C#N)CC3)nc2)cc(C2CC2)c1,KISHWGQHHHKOLH-UHFFFAOYSA-N
rxn:4:205809:227283,N#Cc1cc(-c2cnc(C(=O)N3CC(F)(F)C3)c(Cl)c2)cc(C2CC2)n1,SIWQCMNDZLQSID-UHFFFAOYSA-N
rxn:4:206044:228360,CC(C)c1ncc(-c2cnc(OC3CCCC3)nc2)c(Cl)n1,MGQQCVTVOIIKHT-UHFFFAOYSA-N
rxn:4:207613:222775,OC1CCN(Cc2ccc(-c3ccc(-c4nc5cc(S(F)(F)(F)(F)F)ccc5[nH]4)cc3)cc2F)CC1,WLJBELPVAZBTRJ-UHFFFAOYSA-N
rxn:4:208400:225802,Cc1cc([N+](=O)[O-])cc(-c2ccc(OC3CCCC3)nc2F)n1,LJMCXYYVTANEAM-UHFFFAOYSA-N
rxn:4:209179:222926,Cc1nc(N2CCCC(O)C2)ncc1-c1ccc(-c2ccc(F)c(F)c2)nn1,VYADQQNRDRPPME-UHFFFAOYSA-N
rxn:4:209578:222855,COc1cc(-c2cnc(-c3ccc(F)cc3C)cn2)cc(C2CCCNC2)c1,OZXVOUMFRZPNTN-UHFFFAOYSA-N
rxn:4:217311:225576,N#Cc1cc(-c2cc([N+](=O)[O-])cc3cn[nH]c23)ccc1N1CCCC1,WXLSUSQXMOMAAK-UHFFFAOYSA-N
rxn:4:224285:203242,Fc1cc(OCCN2CCOCC2)ccc1-c1cnc(-c2ccc(OC(F)(F)F)cc2)cn1,HLOKIYJFPKDJSE-UHFFFAOYSA-N
rxn:4:224390:189452,COc1cc(C(=O)N2CCC2)c(F)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,PSWALGJNLUODEF-UHFFFAOYSA-N
rxn:4:174393:222389,CCOc1cccc(-c2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c(C(=O)OC)c2)c1,CUFCBPITWRTZKT-UHFFFAOYSA-N
rxn:4:178291:222405,CC(C)c1ccc(C(=O)c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)cc1,XKGRDRRDUJPLEX-UHFFFAOYSA-N
rxn:4:178746:223242,FC(F)=C(F)Oc1ccc(-c2ccnc(C3CCNC3)c2)cc1,WWOQEOMNGZKMDB-UHFFFAOYSA-N
rxn:4:179071:223241,COc1cc(C(F)F)ccc1-c1cncc(C2CCNC2)c1,YUZHVMNPIINURH-UHFFFAOYSA-N
rxn:4:186351:225835,CN(C)Cc1cc(OC(F)(F)F)cc(-c2cnc(-c3ccc(F)cc3)nc2)c1,URWXFLXZCCXXLL-UHFFFAOYSA-N
rxn:4:189307:228247,CC(=O)c1ccc(F)c(-c2ccc(C(=O)OC(C)C)nc2C)c1,NGRADNJYQVJTJU-UHFFFAOYSA-N
rxn:4:191879:223200,COc1nc(C2CC2)sc1-c1ccc(C2CCNC2)cc1,ZVBIDNVJNLVPOI-UHFFFAOYSA-N
rxn:4:195043:223000,Fc1cc(-c2ccnc(C(F)F)c2)ccc1C1CCCNC1,SBQFBVIKBGRVOJ-UHFFFAOYSA-N
rxn:4:195151:227092,Cc1nc(C2CCC2)ccc1-c1ccc(N=C=S)c(F)c1F,KUPZCOGBEYLFNB-UHFFFAOYSA-N
rxn:4:195223:223000,Fc1cc(-c2ccc(C(F)(F)F)nc2F)ccc1C1CCCNC1,COHYMWUVDAZLRN-UHFFFAOYSA-N
rxn:4:195343:222925,COc1cnc(F)c(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c1,FCSWUTMCBQMXCK-UHFFFAOYSA-N
rxn:4:195543:226675,Cc1ccc(-c2cnc(C3CCCC3)nc2Cl)cc1[N+](=O)[O-],JCKXQTVIJBYBAJ-UHFFFAOYSA-N
rxn:4:195600:223239,Cc1cc(N=C=S)c(F)cc1-c1cncc(C2CCCN2)c1,XSACZRTYNNKNTK-UHFFFAOYSA-N
rxn:4:195643:225923,Cc1cc([N+](=O)[O-])cc(-c2cnc(OC3CCCC3)nc2Cl)c1F,OOFXAESRVGVNLQ-UHFFFAOYSA-N
rxn:4:196285:228469,Cc1ncc([N+](=O)[O-])cc1-c1cncc(C2(C)CC2(F)F)c1,BLJZRRVUIQLFCW-UHFFFAOYSA-N
rxn:4:196477:222829,CNS(=O)(=O)c1ccc(-c2ccc(-c3ccc(F)c(F)c3)nc2)c(C(F)(F)F)c1,TYRUQWUFVOEZGE-UHFFFAOYSA-N
rxn:4:196526:228130,N#CCc1ccc(-c2ccc(C3CCOC3)nc2F)c(F)c1,GXSUWMJALDCTJO-UHFFFAOYSA-N
rxn:4:198120:222803,FC(F)(F)c1cc(-c2ccc(Cl)nc2)ccc1C1CCNC1,GUJBCQUHPPMBRE-UHFFFAOYSA-N
rxn:4:202835:226438,N#Cc1cc(-c2cnc(C3CCCC3)cc2F)cnc1OC(F)F,MNIURVUOPCJKQP-UHFFFAOYSA-N
rxn:4:202951:226438,COc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCC3)cc2F)c1C#N,YQGBHCRASIORHW-UHFFFAOYSA-N
rxn:4:202951:226730,COc1cc([N+](=O)[O-])cc(-c2cnc(OC3CCC3)nc2Cl)c1C#N,WASRMEXKHTZXFP-UHFFFAOYSA-N
rxn:4:202969:224353,NOCc1ccc([N+](=O)[O-])cc1-c1c(F)cc(Oc2cccc(F)c2)cc1F,KFTLITFPNUGOCU-UHFFFAOYSA-N
rxn:4:203146:228019,CC(=O)c1ccc(C)c(-c2cnc(OCC3CCC3)cn2)c1,NUUVQRJVCYMHEC-UHFFFAOYSA-N
rxn:4:203154:227321,COc1c(-c2cnc(OCC3CCC3)nc2)cncc1C1CC1,UORAAVLSYYWNPR-UHFFFAOYSA-N
rxn:4:203190:227573,CCOc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cc(F)c1F,XKNMASZQPRSNEX-UHFFFAOYSA-N
rxn:4:203190:228109,CCc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cc(C#N)n1,DEZKORYNTQZBRA-UHFFFAOYSA-N
rxn:4:203242:226134,Cc1c(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)cc(C#N)cc1C1CC1,AQRSBLSYHHUOTE-UHFFFAOYSA-N
rxn:4:205036:226438,N#Cc1cc(F)c([N+](=O)[O-])cc1-c1cnc(C2CCCC2)cc1F,JARCPWAWLQOIFI-UHFFFAOYSA-N
rxn:4:205036:226505,CC(C)COc1ncc(-c2cc([N+](=O)[O-])c(F)cc2C#N)cc1Cl,GTNQFVDJZOLJEW-UHFFFAOYSA-N
rxn:4:205169:224013,COc1ccc([N+](=O)[O-])nc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,NWPMVRJGCSWAOX-UHFFFAOYSA-N
rxn:4:205264:225234,Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCCCC3)c(F)c2F)c1C#N,USTKQCDODFQXDI-UHFFFAOYSA-N
rxn:4:205979:226134,Cc1c(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cc(C#N)cc1C1CC1,OEMFMHGENKMHEN-UHFFFAOYSA-N
rxn:4:206044:228112,COc1ccc(C#N)cc1-c1cnc(OC2CCCC2)nc1,LSCNTBUTPXWOKS-UHFFFAOYSA-N
rxn:4:206501:228247,CC(=O)c1ccc(F)c(-c2cnc(OC3CCCC3)nc2C)c1,VSVIVCVAJZTSLB-UHFFFAOYSA-N
rxn:4:207105:227413,Fc1cc(C2CCC2)ncc1-c1cc2[nH]ncc2cc1OC(F)(F)F,YKIQWTLMAFHWSN-UHFFFAOYSA-N
rxn:4:208304:225923,Cc1ncc(-c2cnc(OC3CCCC3)nc2Cl)cc1C#N,MOIRLEMBYBXYMO-UHFFFAOYSA-N
rxn:4:209184:225283,CCC(C)c1cc(-c2cnc(-c3cccc(F)c3)nc2Cl)cnc1C(F)(F)F,XAEFLXNSQHHTFW-UHFFFAOYSA-N
rxn:4:217545:226009,COc1cc(OC(F)(F)F)ccc1-c1cc([N+](=O)[O-])c(C)c2cn[nH]c12,AXJLRJAMUMQSDI-UHFFFAOYSA-N
rxn:4:176391:223242,FC(F)(F)COc1ccc(-c2ccnc(C3CCNC3)c2)c(Cl)c1,LXUQAARVUZHUFW-UHFFFAOYSA-N
rxn:4:178281:223242,Cc1c(-c2ccc(OC(F)(F)F)cc2)ccc(-c2ccnc(C3CCNC3)c2)c1C,SXZJPHNWJUGKGK-UHFFFAOYSA-N
rxn:4:178771:223242,Fc1cc(-c2ccnc(C3CCNC3)c2)ccc1C#CC(F)(F)F,GPBRMWOUNMTLHN-UHFFFAOYSA-N
rxn:4:180449:223240,c1cc(-c2ccc(C3CCNC3)nc2)ccc1-c1ccc(C2OCCO2)cc1,WBFXNMOSPLOZMF-UHFFFAOYSA-N
rxn:4:186571:225314,CC(C)(C)OC(=O)Cc1ccnc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1,YOLLVHRLDQLPTC-UHFFFAOYSA-N
rxn:4:189048:223311,c1cc(-c2ccc(OCC3CCC3)cn2)cc(C2CNC2)c1,JIQKTGXYHATZGL-UHFFFAOYSA-N
rxn:4:191259:222847,N#Cc1cc(-c2ccc(OCF)cn2)cc(C2CCCNC2)c1,WYKKREXTWLNYPG-UHFFFAOYSA-N
rxn:4:191300:223004,Fc1cc(-c2nccc(OC(F)F)c2F)ccc1C1CCNCC1,BCQBXFDYFPJCQQ-UHFFFAOYSA-N
rxn:4:191713:225677,CSc1ccc([N+](=O)[O-])cc1-c1ccc(C2CCCCC2)nc1F,HLPADHAUOCHANE-UHFFFAOYSA-N
rxn:4:191731:223200,Cc1cc(-c2ccc(C3CCNC3)cc2)cnc1OC(F)F,VHJGTRUXBHVTAO-UHFFFAOYSA-N
rxn:4:191762:223241,COc1nc(C(F)F)ccc1-c1cncc(C2CCNC2)c1,RXPPOZPVRWUEGL-UHFFFAOYSA-N
rxn:4:194517:223360,CNCc1cccc(-c2ccc(-c3nc4cc(S(F)(F)(F)(F)F)ccc4o3)cc2)c1F,JKOGIXUYVMXCTI-UHFFFAOYSA-N
rxn:4:195111:222925,FC(F)c1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)nc1Cl,SHSBGRATBRCVDJ-UHFFFAOYSA-N
rxn:4:195146:223137,Fc1c(N=C=S)ccc(-c2cncc(C3CCCNC3)c2)c1Cl,LEIQOAGKQDOLLP-UHFFFAOYSA-N
rxn:4:195172:227499,CCN(C)c1cc(-c2cc(F)c(Cl)c([N+](=O)[O-])c2)cnc1Cl,QJXVOHJIVIBNKC-UHFFFAOYSA-N
rxn:4:195189:222925,O=[N+]([O-])c1cc(F)c(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c(F)c1,SMYVVTPBPYHZIN-UHFFFAOYSA-N
rxn:4:195454:225923,CC(=O)c1cnc(F)c(-c2cnc(OC3CCCC3)nc2Cl)c1,LERSBHALSWANQL-UHFFFAOYSA-N
rxn:4:195704:227381,Cc1c(F)c(-c2cnc(C3CCCC3)nc2)cc([N+](=O)[O-])c1F,WOANLCNIIGKNGS-UHFFFAOYSA-N
rxn:4:195862:226382,FC1(F)CC1c1cncc(-c2cnc(C3CCCCC3)nc2)c1,VKMGETBYICDWKP-UHFFFAOYSA-N
rxn:4:196616:228230,Fc1nc(C2COCCO2)ccc1-c1cnc(C2CC2)c(Cl)c1,DCQNVQITRATACY-UHFFFAOYSA-N
rxn:4:196760:224014,O=C1CCOC(c2cncc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3Cl)c2)C1,FWJNKWGYOWDRFW-UHFFFAOYSA-N
rxn:4:196858:228226,Cc1c(Cl)cc(C#N)cc1-c1cnc(C2CCOCC2)cc1Cl,ZZQXZQJXOZQCIK-UHFFFAOYSA-N
rxn:4:197020:228469,Cc1ncc([N+](=O)[O-])cc1-c1ccc(C2CCCOC2)nc1C,KBADRKMCAAEXGM-UHFFFAOYSA-N
rxn:4:198332:222925,Cc1cc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c(F)nc1C,SKVVRWZVUTVBAK-UHFFFAOYSA-N
rxn:4:198827:222807,O=C(NC1CC1)c1cc(-c2cnc3cc(F)c(F)cc3c2)cc([N+](=O)[O-])c1,KNKMMGCCWXLHAJ-UHFFFAOYSA-N
rxn:4:202951:226675,COc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCC3)nc2Cl)c1C#N,JOWTXAMUOOZKKI-UHFFFAOYSA-N
rxn:4:202951:227381,COc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCC3)nc2)c1C#N,UTWIYGRTYSKDCE-UHFFFAOYSA-N
rxn:4:203612:227413,COC(=O)c1cc(-c2cncnc2)c(C)c(-c2cnc(C3CCC3)cc2F)c1,WOHJVWUMKALKNP-UHFFFAOYSA-N
rxn:4:205036:226382,N#Cc1cc(F)c([N+](=O)[O-])cc1-c1cnc(C2CCCCC2)nc1,ZTSIERRTBUWPSU-UHFFFAOYSA-N
rxn:4:205264:226441,Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCCC3)cc2F)c1C#N,URGCZVZGLNWJDG-UHFFFAOYSA-N
rxn:4:205353:224001,N#CC1(c2cncc(-c3cnc(-c4ccc(C(F)(F)F)cc4)c(Cl)c3)c2)CC1,SEZPGUNIKSOAIY-UHFFFAOYSA-N
rxn:4:206048:227413,Cc1nc(OC2CCC2)ncc1-c1cnc(C2CCC2)cc1F,GIGXNZNHBNJVLP-UHFFFAOYSA-N
rxn:4:207106:227413,Fc1cc(C2CCC2)ncc1-c1cc(OC(F)(F)F)cc2[nH]cnc12,NEFSDLGKFNIETM-UHFFFAOYSA-N
rxn:4:208061:225677,N#Cc1ccnc(-c2ccc(C3CCCCC3)nc2F)c1Cl,CKZYENVYPVMOSB-UHFFFAOYSA-N
rxn:4:209963:225657,Cc1cc(-c2cc([N+](=O)[O-])cc3cc[nH]c23)ccc1N1CCOCC1,LLMQROZBQHZPHY-UHFFFAOYSA-N
rxn:4:212601:225081,Cn1ccnc1S(=O)(=O)C1CN(C(=O)CCc2ccccc2-c2ccc(OC(F)F)c3ccccc23)C1,YUYVPVPPTMQSNA-UHFFFAOYSA-N
rxn:4:215320:225801,N#Cc1ncc([N+](=O)[O-])cc1-c1ccnc(OC2CCCC2)c1Cl,IAGPNZHVVTXFDB-UHFFFAOYSA-N
rxn:4:224331:189952,COc1c(Cl)cc(C(=O)N2CCOCC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,QIUIAVMKFLKXOK-UHFFFAOYSA-N
rxn:4:179007:223002,COCc1cc(-c2ccc(C3CCNCC3)cc2F)ccc1F,LLYAPFHDZMCAIC-UHFFFAOYSA-N
rxn:4:180052:223008,Fc1ccc(C2CCNCC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cc1,GMYFQAYPRURFFR-UHFFFAOYSA-N
rxn:4:181003:223139,Fc1cc(-c2ccc(C3CCNCC3)nc2)ccc1C(F)(F)F,KBJLQMOMVWVQGE-UHFFFAOYSA-N
rxn:4:181800:222890,COc1cc(-c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)cc(C2CCCNC2)n1,QZLIQCZTWPFXHG-UHFFFAOYSA-N
rxn:4:182765:222925,FC(F)(F)c1cc(-c2ccc3c(c2)OC(F)(F)C3(F)F)ccc1C1CNC1,DYHTVVPFKVZLNJ-UHFFFAOYSA-N
rxn:4:188744:228357,COc1nc(C)c(-c2ccc(C=C[N+](=O)[O-])c(OC)c2)c(C)n1,XOCHNGQYFOWSFJ-UHFFFAOYSA-N
rxn:4:190204:224013,CN(Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1F)C1CCOCC1,BZYUNLSCWOQUAK-UHFFFAOYSA-N
rxn:4:191582:223241,O=[N+]([O-])c1cc(C(F)F)ccc1-c1cncc(C2CCNC2)c1,WERWESJTMOXSBL-UHFFFAOYSA-N
rxn:4:191730:223200,Cc1nc(OC(F)F)ccc1-c1ccc(C2CCNC2)cc1,RVVRWAKIYRUDHS-UHFFFAOYSA-N
rxn:4:191750:223241,Cc1nc(-c2cncc(C3CCNC3)c2)ccc1OC(F)F,BLULBNPTWKCLSA-UHFFFAOYSA-N
rxn:4:191771:223200,CSc1cc(-c2ccc(C3CCNC3)cc2)cc([N+](=O)[O-])c1Cl,FXGTUHWNOUCNDD-UHFFFAOYSA-N
rxn:4:192007:225677,COC(=O)c1cc(-c2ccc(C3CCCCC3)nc2F)ncc1C,FLQYRQNAQDOEBW-UHFFFAOYSA-N
rxn:4:192542:224013,Cc1cc(C2(C#N)CC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,YYTJPJRSDPBDHQ-UHFFFAOYSA-N
rxn:4:192779:225900,CN(C)Cc1ccc([N+](=O)[O-])cc1-c1ccc(-c2ccc(Cl)cc2)c([N+](=O)[O-])c1,MDEIHNLCQQGNFA-UHFFFAOYSA-N
rxn:4:192812:222743,CC(c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)cc1)N1CCC(O)CC1,SUBHCTSJFXRWTE-UHFFFAOYSA-N
rxn:4:192843:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,MPEMMAIOIGFCGW-UHFFFAOYSA-N
rxn:4:195071:225684,Cc1nc(C2CCOCC2)ccc1-c1cc(F)cc(N=C=S)c1,KSDAAKNMWXOOCU-UHFFFAOYSA-N
rxn:4:195363:222803,COc1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cc1Cl,MTNTTYRNXDZPPW-UHFFFAOYSA-N
rxn:4:195416:225923,CC(=O)c1cncc(-c2cnc(OC3CCCC3)nc2Cl)c1,FGFSHXBFTOGICJ-UHFFFAOYSA-N
rxn:4:195459:225923,CC(=O)c1cc(F)nc(-c2cnc(OC3CCCC3)nc2Cl)c1,NPIIJFIKYKCDOB-UHFFFAOYSA-N
rxn:4:195482:226675,Cc1cc(-c2cnc(C3CCCC3)nc2Cl)cc(C#N)c1F,UKLPWGZTOOBNQS-UHFFFAOYSA-N
rxn:4:195599:223062,Cc1cc(-c2cnc(C3CCNCC3)cc2F)c(Cl)cc1N=C=S,WJCAJBKETBNOEY-UHFFFAOYSA-N
rxn:4:195643:227085,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCC3)nc2)c1F,FIZVGYNQJPKKND-UHFFFAOYSA-N
rxn:4:195643:227092,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCC3)nc2C)c1F,RBQONUOVDXAVRH-UHFFFAOYSA-N
rxn:4:195808:225923,Fc1c(C2CC2)ccnc1-c1cnc(OC2CCCC2)nc1Cl,LJWJSGTZGOTUFR-UHFFFAOYSA-N
rxn:4:195862:227432,Cc1nc(C2COC2)ccc1-c1cncc(C2CC2(F)F)c1,ZHUUPOFSLSPWFB-UHFFFAOYSA-N
rxn:4:196866:228216,Fc1nc(C2CCCOC2)ccc1-c1cncc(C2CC2)c1Cl,PWFXCJAIKLJWHY-UHFFFAOYSA-N
rxn:4:197846:224330,O=C1CCN(C(=O)c2cc(-c3ccc(-c4cnc5ccccc5c4)c(F)c3)ccc2Cl)CC1,MVMWSYGVKYRJCC-UHFFFAOYSA-N
rxn:4:198461:222803,Fc1nc2ccc(-c3ccc(C4CCNC4)c(C(F)(F)F)c3)cc2s1,UHDCSYMWGAQKJU-UHFFFAOYSA-N
rxn:4:201287:228524,CC(F)(F)COc1ncc(-c2cnc3c(c2)CCC3)cc1C#N,GFYCZIOXEUITRC-UHFFFAOYSA-N
rxn:4:202951:226658,COc1cc([N+](=O)[O-])cc(-c2ccc(N3CCCC3)nc2F)c1C#N,DXRGLTFPMICOLX-UHFFFAOYSA-N
rxn:4:205024:226505,CC(C)COc1ncc(-c2cc([N+](=O)[O-])ccc2C#N)cc1Cl,GKGMOIZYQABROJ-UHFFFAOYSA-N
rxn:4:205045:226509,CC(C)COc1ccc(-c2cc([N+](=O)[O-])cc(C#N)c2F)c(F)n1,MFUBRMHJPFKXPI-UHFFFAOYSA-N
rxn:4:206495:224331,FC(F)(F)c1ccc(-c2ccc(-c3cncc(CN4CCOCC4)c3)cn2)cc1,IKHOZEQTPHGNQI-UHFFFAOYSA-N
rxn:4:208103:224705,CC1CCN(c2ccc(-c3cncc(F)c3C#N)c(F)c2F)CC1,KRBABUCIRYZHJN-UHFFFAOYSA-N
rxn:4:209564:225573,COC(=O)c1cc(-c2cnc(C3CC(=O)CCO3)nc2)cc(C2CC2)c1,OXWNEYKXPQNQET-UHFFFAOYSA-N
rxn:4:209760:227667,CC(=O)c1ccc(F)c(-c2cnc(C3CCCCC3)nc2Cl)c1F,MZPWDLVKTUYLDH-UHFFFAOYSA-N
rxn:4:209963:225200,O=[N+]([O-])c1cc(-c2ccc(F)c(OC3CCCC3)c2F)c2[nH]ccc2c1,DXSUSJODQZQZQN-UHFFFAOYSA-N
rxn:4:210118:225684,Cc1nc(C2CCOCC2)ccc1-c1cc2c(C#N)nccc2c(F)c1F,JKOUQGLFRWKJKI-UHFFFAOYSA-N
rxn:4:210434:225674,Cc1c[nH]c2cc(-c3cnc(C4CCCCC4)cc3F)cc([N+](=O)[O-])c12,AZNLYAOVFINKQN-UHFFFAOYSA-N
rxn:4:211463:222803,FC(F)(F)c1cc(-c2cnc(Cl)c3cc[nH]c23)ccc1C1CCNC1,IMJMSERYUBWHLB-UHFFFAOYSA-N
rxn:4:217046:228216,FC1CCN(c2ncc(-c3cncc(C4CC4)c3Cl)cn2)C1,AJFBGSHONZLZBP-UHFFFAOYSA-N
rxn:4:179673:223240,c1cc(SC2CCC2)cc(-c2ccc(C3CCNC3)nc2)c1,OADKEBWOTOQYSC-UHFFFAOYSA-N
rxn:4:180935:226446,Cc1nc(C2CCOC2)ccc1-c1cc(F)c(CF)cc1F,KYVRUFYGJUHCJT-UHFFFAOYSA-N
rxn:4:181259:222886,N#Cc1cc(N2CCNCC2)ccc1-c1ccc(S(F)(F)(F)(F)F)cc1,LNHKBNOQIHSZNK-UHFFFAOYSA-N
rxn:4:182039:223312,Cc1cc(C2(C)OCCO2)ccc1-c1ccc(C2CNC2)cc1,KLMHDPDWPDLPOT-UHFFFAOYSA-N
rxn:4:184337:225314,CCOC(=O)Cc1cc(C#N)cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1,NCPGYAOZUKXXAH-UHFFFAOYSA-N
rxn:4:190230:223241,CC1CCN(c2cc(OC(F)(F)F)cc(-c3cncc(C4CCNC4)c3)c2)CC1,KNMVGWYEJPNYQD-UHFFFAOYSA-N
rxn:4:191834:223200,COc1c(-c2ccc(C3CCNC3)cc2)cc([N+](=O)[O-])c(F)c1F,AABYZVMNLKUAOF-UHFFFAOYSA-N
rxn:4:191878:223200,c1cc(C2CCNC2)ccc1-c1cnc(OC2CCC2)s1,ANCIPZSTEXHIAF-UHFFFAOYSA-N
rxn:4:191999:225677,COC(=O)c1cc(C)nc(-c2ccc(C3CCCCC3)nc2F)c1,DEGJVBUJMKEXKV-UHFFFAOYSA-N
rxn:4:192961:223001,COc1ccc(-c2ccc(-c3cc(C4CCCNC4)ccc3F)c(F)n2)cc1,NGSJCEUFAISBBD-UHFFFAOYSA-N
rxn:4:193362:224390,N#CC1(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CCC(=O)CC1,SBJHZVDPRYPDNX-UHFFFAOYSA-N
rxn:4:194517:223306,FS(F)(F)(F)(F)c1ccc2oc(-c3ccc(-c4ccc5c(c4)CNCC5)cc3)nc2c1,VVTINZNIYYBLRS-UHFFFAOYSA-N
rxn:4:195140:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(C(F)(F)F)nc1,IHDVVOZBYVHDRT-UHFFFAOYSA-N
rxn:4:195292:222925,CSc1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cn1,UDAKMGMTOHWGAH-UHFFFAOYSA-N
rxn:4:195419:223002,Cc1cc(-c2ccc(C3CCNCC3)cc2F)ccc1C#N,BRHHBBDVSAVCJD-UHFFFAOYSA-N
rxn:4:195646:225923,Cc1c([N+](=O)[O-])ccc(-c2cnc(OC3CCCC3)nc2Cl)c1F,RPFDDJDWWFLLTL-UHFFFAOYSA-N
rxn:4:195798:223042,CC(C)NC(=O)c1ccc(-c2cnc(Cl)c(C3CC3)c2)cc1Cl,ZBKTUCYSDHULIQ-UHFFFAOYSA-N
rxn:4:196866:227712,Fc1cc(-c2ccc(C3CCCOC3)nc2F)ccc1OC(F)F,YEJVFGMCFVNARY-UHFFFAOYSA-N
rxn:4:198827:222769,O=C(NC1CCCC1)c1ccc(-c2cnc3cc(F)c(F)cc3c2)cc1F,XNIRCHJGZJYSCL-UHFFFAOYSA-N
rxn:4:201287:228323,CCOc1nccc(-c2cnc(OCC(C)(F)F)c(C#N)c2)c1F,WWGJQFKFVWATRB-UHFFFAOYSA-N
rxn:4:201287:228738,COc1cc(-c2cnc(OCC(C)(F)F)c(C#N)c2)cc(C)n1,DVDXXRWSHPYBHL-UHFFFAOYSA-N
rxn:4:201287:228755,COc1cncc(-c2cnc(OCC(C)(F)F)c(C#N)c2)c1C,HGBWJRFLYQQAPU-UHFFFAOYSA-N
rxn:4:202978:225381,O=C([O-])[CH+]C=Cc1ncc(-c2ccc(C(F)(F)F)c(C(F)(F)F)c2)cn1,HWERROBXWJCGML-UHFFFAOYSA-N
rxn:4:203190:228576,Cc1ccc(C#N)cc1-c1cnc(OCC2CC(F)(F)C2)nc1,SSNBLZLFTHDFRD-UHFFFAOYSA-N
rxn:4:205045:225300,N#Cc1cc([N+](=O)[O-])cc(-c2ccc(OC3CCOCC3)nc2F)c1F,LHIMXRSTNOJGPG-UHFFFAOYSA-N
rxn:4:205259:226508,Cc1c(C#N)cc(-c2ccc(OCC3CC3)nc2F)cc1[N+](=O)[O-],YASGGBBIQFQEQA-UHFFFAOYSA-N
rxn:4:205660:228207,Fc1ncc(C2CC2)cc1-c1cnc(OC2CCSC2)nc1,VQNKEISTRHSGBJ-UHFFFAOYSA-N
rxn:4:205990:222915,O=C(NC1=NCCS1)c1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,VOSBPHOTDFLFBQ-UHFFFAOYSA-N
rxn:4:205990:222980,FC(F)(F)c1ccc(-c2cnc(-c3ccc(CN4CCNCC4)cc3)nc2)cc1,YVKRNORGSDJPHV-UHFFFAOYSA-N
rxn:4:208085:225452,N#Cc1cc(F)ncc1-c1ccc(OC2C=CCCC2)cc1,AERQMDLAUKAISG-UHFFFAOYSA-N
rxn:4:208959:225923,Cc1nc(-c2cnc(OC3CCCC3)nc2Cl)cc(C2CC2)n1,PQOBYQVFYBAUAP-UHFFFAOYSA-N
rxn:4:210710:225923,Clc1nc(OC2CCCC2)ncc1-c1cnc2c(ccn2C2CCC2)c1,NDRRCHNXUZNBCK-UHFFFAOYSA-N
rxn:4:211228:222803,Cc1nc(Cl)ncc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,OBOABDGWNPYYHH-UHFFFAOYSA-N
rxn:4:175939:223200,COc1cc(COC2CCCCO2)ccc1-c1ccc(C2CCNC2)cc1,YTOHXYJVHBIPCL-UHFFFAOYSA-N
rxn:4:176383:223242,Fc1cc(OCC(F)F)ccc1-c1ccnc(C2CCNC2)c1,KTQWWWGVDRMCIQ-UHFFFAOYSA-N
rxn:4:178868:223312,COC(=O)c1cc(F)c(-c2ccc(C3CNC3)cc2)cc1Cl,LEIZBKGUTVKUKJ-UHFFFAOYSA-N
rxn:4:181008:223165,CC(=O)Nc1ccc(-c2ccc(C(F)F)c(F)c2F)c(Cl)c1C,LOCSSKHRIWUMIY-UHFFFAOYSA-N
rxn:4:181259:223360,CNCc1cccc(-c2ccc(S(F)(F)(F)(F)F)cc2)c1F,YPOVGOZCDCFTFV-UHFFFAOYSA-N
rxn:4:188411:226155,CCOC(=O)c1ncc(-c2cc(C(C)=O)cc(C3CC3)c2)cc1Cl,JUCWBXLZJKIQDD-UHFFFAOYSA-N
rxn:4:188746:226134,Cc1c(-c2ccc(OCC3CC3(F)F)cn2)cc(C#N)cc1C1CC1,AZSBCZZFWGUUBO-UHFFFAOYSA-N
rxn:4:191217:222803,COC(=O)c1cnc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)o1,JJHCPQDFMZLEKD-UHFFFAOYSA-N
rxn:4:191376:227091,C#Cc1cc(-c2cncc(C3CCCC3)c2)cc([N+](=O)[O-])c1,HCQYZDMJDFLFBV-UHFFFAOYSA-N
rxn:4:192812:224690,O=C1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cn3)c(F)c2)CC1,XFYLYPKAHZIPGA-UHFFFAOYSA-N
rxn:4:195174:225683,Cc1nc(C2CCCOC2)ccc1-c1c(F)ccc([N+](=O)[O-])c1Cl,RYCFHNYNEFAYGB-UHFFFAOYSA-N
rxn:4:195358:225300,COc1cnc(-c2ccc(OC3CCOCC3)nc2F)cc1F,VNXADNJUEQJTHL-UHFFFAOYSA-N
rxn:4:195541:226675,Cc1cc(N=C=S)ccc1-c1cnc(C2CCCC2)nc1Cl,BBWPMXNMPGRARF-UHFFFAOYSA-N
rxn:4:195598:222925,Cc1c(N=C=S)ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c1Cl,NQYPOBHNCIZDQN-UHFFFAOYSA-N
rxn:4:198704:222807,O=C(NC1CC1)c1cc(-c2cnc3cc(F)ccc3c2)cc([N+](=O)[O-])c1,LHUDLMJQEVFOGU-UHFFFAOYSA-N
rxn:4:201287:228570,CC(F)(F)COc1ncc(-c2cncc(C3CC3)c2)cc1C#N,XYQLAMQUAGDCSX-UHFFFAOYSA-N
rxn:4:201287:228691,CCOc1ccc(-c2cnc(OCC(C)(F)F)c(C#N)c2)cn1,DNDXMBCEMYOTMH-UHFFFAOYSA-N
rxn:4:201287:228761,COc1cc(-c2cnc(OCC(C)(F)F)c(C#N)c2)cnc1C,RWSOYTZHMKVQNE-UHFFFAOYSA-N
rxn:4:202835:227381,N#Cc1cc(-c2cnc(C3CCCC3)nc2)cnc1OC(F)F,RKQQXYBUENGWCR-UHFFFAOYSA-N
rxn:4:202951:227085,COc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCC3)nc2)c1C#N,ZOFRMBRUUQAPEK-UHFFFAOYSA-N
rxn:4:202951:227185,COc1cc([N+](=O)[O-])cc(-c2ccc3c(c2)N(C)CCO3)c1C#N,MBLDULCEFBSLKC-UHFFFAOYSA-N
rxn:4:203190:227444,FC1(F)CC(COc2ncc(-c3cncc(C4CCCO4)c3)cn2)C1,PCHQQTUTLFBPOU-UHFFFAOYSA-N
rxn:4:205036:227471,CCCOc1ncc(-c2cc([N+](=O)[O-])c(F)cc2C#N)cc1Cl,JHQTXGYEDWBTRZ-UHFFFAOYSA-N
rxn:4:205055:223986,N#Cc1cc(C(F)(F)F)cnc1-c1cccc(Oc2ccc(F)cc2[N+](=O)[O-])c1,GJMGCDSYMKFOCH-UHFFFAOYSA-N
rxn:4:205259:227441,Cc1c(C#N)cc(-c2cnc(C3CCC3)c(Cl)c2)cc1[N+](=O)[O-],AFTUKHGFGJHNIL-UHFFFAOYSA-N
rxn:4:205264:223049,Cc1cc([N+](=O)[O-])cc(-c2ccc(C(=O)NC3CC3)cc2F)c1C#N,KRAKBCFJEKUHAI-UHFFFAOYSA-N
rxn:4:205469:227413,CC(C)(C)c1nsc(-c2cnc(C3CCC3)cc2F)c1C#N,JODHDIZQGIASCI-UHFFFAOYSA-N
rxn:4:205660:227735,Cc1ncc(-c2cnc(OC3CCSC3)nc2)cc1C(F)(F)F,LYOLFUCZWBLGLM-UHFFFAOYSA-N
rxn:4:205660:228201,c1nc(OC2CCSC2)ncc1-c1cnc(C2CCC2)nc1,FMMQGHUFUWGDRL-UHFFFAOYSA-N
rxn:4:205660:228230,Clc1cc(-c2cnc(OC3CCSC3)nc2)cnc1C1CC1,DJULEAUGDLHPHW-UHFFFAOYSA-N
rxn:4:205660:228232,Clc1ncc(-c2cnc(OC3CCSC3)nc2)cc1C1CC1,IDSGFSAMMDPDAW-UHFFFAOYSA-N
rxn:4:205660:228315,CCOc1cc(-c2cnc(OC3CCSC3)nc2)c(F)cn1,QBNVROQYVNCZNQ-UHFFFAOYSA-N
rxn:4:205660:228388,Cc1cnc(C(F)F)cc1-c1cnc(OC2CCSC2)nc1,KYGFUPBTWCFLGH-UHFFFAOYSA-N
rxn:4:205979:222847,N#Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cc(C2CCCNC2)c1,SENNNEWSUDPKLM-UHFFFAOYSA-N
rxn:4:205988:223106,OC1CCN(c2ncc(-c3ncc(-c4cccc(C(F)(F)F)c4)cn3)c(Cl)n2)C1,FISKYQSYOQPHTL-UHFFFAOYSA-N
rxn:4:206044:226001,N#Cc1cc(-c2cnc(OC3CCCC3)nc2)ccc1OC(F)(F)F,WWDRHILVQYUEBX-UHFFFAOYSA-N
rxn:4:206044:228214,Fc1cc(C2CC2)ncc1-c1cnc(OC2CCCC2)nc1,DQBLGPGTLVMAQV-UHFFFAOYSA-N
rxn:4:209948:224846,CCC1CCC(c2ccc(-c3cc(C#N)cc4cc[nH]c34)cc2)CC1,KBTJFTMLUGJMAQ-UHFFFAOYSA-N
rxn:4:174403:222629,COC(=O)c1cc(-c2cccc(OC(F)(F)F)c2)c(C)c(-c2cc(C3CCCNC3)nc(C(C)(C)C)c2)c1,BWPUFTXYJFTINU-UHFFFAOYSA-N
rxn:4:176383:223239,Fc1cc(OCC(F)F)ccc1-c1cncc(C2CCCN2)c1,BJLUIMGXZBOIOC-UHFFFAOYSA-N
rxn:4:180884:223004,C#Cc1cc(-c2ccc(C3CCNCC3)c(F)c2)ccc1F,JMQPGFFEDZHNSM-UHFFFAOYSA-N
rxn:4:181008:226990,CN(C)CCc1ccc(-c2ccc(C(F)F)c(F)c2F)cc1,MOGMRXZWQKZYBX-UHFFFAOYSA-N
rxn:4:181034:223312,Fc1c(C(F)(F)F)ccc(-c2ccc(C3CNC3)cc2)c1Cl,LMCIEORLXPKIQM-UHFFFAOYSA-N
rxn:4:181734:223170,CC1(c2cc(F)cc(-c3cnc(C4CCCNC4)nc3)c2)CC1(F)F,RNLPEMDXUNPGEI-UHFFFAOYSA-N
rxn:4:181979:222807,Cc1cc(-c2cc(C(=O)NC3CC3)cc([N+](=O)[O-])c2)ccc1-c1ccc(F)cc1,PPGMBZRYSCCSNI-UHFFFAOYSA-N
rxn:4:188147:226134,Cc1c(-c2cnc(OCC(F)(F)F)c(Cl)c2)cc(C#N)cc1C1CC1,CVPXNBNSWZHPPP-UHFFFAOYSA-N
rxn:4:188687:223199,c1cc(-c2ccc(OCC3CC3)cn2)cc(C2CCNC2)c1,LCVPKMYTKQSLSN-UHFFFAOYSA-N
rxn:4:188744:226132,COc1cc(-c2ccc(C3(C#N)CC3)cc2C)ccc1C=C[N+](=O)[O-],OZJGOSLJYHAQRK-UHFFFAOYSA-N
rxn:4:188746:225136,Cc1cn(-c2ccc(-c3ccc(OCC4CC4(F)F)cn3)c(C#N)c2)cn1,LXOJTHWNXONDLW-UHFFFAOYSA-N
rxn:4:188746:228207,Fc1ncc(C2CC2)cc1-c1ccc(OCC2CC2(F)F)cn1,FWSHGOFVSFQXLO-UHFFFAOYSA-N
rxn:4:188746:228272,COc1c(C)ccc(-c2ccc(OCC3CC3(F)F)cn2)c1F,ISQYXJMQCMLYOZ-UHFFFAOYSA-N
rxn:4:189785:226822,COc1c(-c2cnc(-c3cccs3)nc2Cl)cc([N+](=O)[O-])cc1C(C)(C)C,MMSLHZWVKXQWJD-UHFFFAOYSA-N
rxn:4:191269:222438,O=C(Nc1cc([N+](=O)[O-])ccc1F)c1ccc(Cl)c(-c2ccc(OC(F)F)nc2)c1,WIHAUQIAKYNGLP-UHFFFAOYSA-N
rxn:4:192007:227419,COC(=O)c1cc(-c2ccc(C3CCC3)nc2F)ncc1C,FMFAUAUMUJHTDM-UHFFFAOYSA-N
rxn:4:193288:225314,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCSCC1,PLGWOSXHQTZTSG-UHFFFAOYSA-N
rxn:4:194976:223002,N#Cc1cc(Cl)cc(F)c1-c1ccc(C2CCNCC2)cc1F,OOCKSQLIKDSEBX-UHFFFAOYSA-N
rxn:4:195146:225601,N#CC1(c2ccc(-c3ccc(N=C=S)c(F)c3Cl)c(F)c2)CCC1,UPBIQYIHEYUIMU-UHFFFAOYSA-N
rxn:4:195613:226730,Cc1c(Cl)cc([N+](=O)[O-])cc1-c1cnc(OC2CCC2)nc1Cl,HKOSJCFCLBKODD-UHFFFAOYSA-N
rxn:4:196972:228209,Cc1cc(Cl)c(-c2ccc(C3CCCCC3)nc2F)cc1C#N,NIXWKPBLHYSFRU-UHFFFAOYSA-N
rxn:4:201287:228737,COc1ccc(-c2cnc(OCC(C)(F)F)c(C#N)c2)c(C)n1,ASMPDFUGGUVJMH-UHFFFAOYSA-N
rxn:4:201294:228728,COc1ncc(-c2cnc(OCC3CC3)c(C#N)c2)cc1C,VXNBUFIALOTGGW-UHFFFAOYSA-N
rxn:4:202951:225219,COc1cc([N+](=O)[O-])cc(-c2cnc(N3CCCCC3C)cc2F)c1C#N,WRPNJPZSKUMNED-UHFFFAOYSA-N
rxn:4:202978:227665,Cc1cc(-c2cnc(C=C[CH+]C(=O)[O-])nc2)ccc1C(F)(F)F,VIULDFZGTVWLHC-UHFFFAOYSA-N
rxn:4:203236:226730,O=[N+]([O-])c1cc(F)cc(Oc2cncc(-c3cnc(OC4CCC4)nc3Cl)c2)c1,MKPFNOODDKGUBG-UHFFFAOYSA-N
rxn:4:204984:225802,N#Cc1cc(C#N)cc(-c2ccc(OC3CCCC3)nc2F)c1,LTCKXRNAZJOLMA-UHFFFAOYSA-N
rxn:4:205024:225683,Cc1nc(C2CCCOC2)ccc1-c1cc([N+](=O)[O-])ccc1C#N,RWHNXBWWKJELKF-UHFFFAOYSA-N
rxn:4:205036:227231,CCCOc1ncc(-c2cc([N+](=O)[O-])c(F)cc2C#N)cc1C,GRZVWJATZDAIJE-UHFFFAOYSA-N
rxn:4:205064:223138,N#Cc1nc(C(F)(F)F)ccc1-c1ccnc(C2CCNCC2)c1,VXYGOLPNFTZJLX-UHFFFAOYSA-N
rxn:4:205177:226438,COc1cnc(-c2cnc(C3CCCC3)cc2F)cc1[N+](=O)[O-],UZDZSIAZEROJHD-UHFFFAOYSA-N
rxn:4:205264:225638,Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCC(C)CC3)nc2)c1C#N,JNQVGZZJEOMELF-UHFFFAOYSA-N
rxn:4:205350:225802,N#Cc1c(-c2ccc(OC3CCCC3)nc2F)cncc1C1CC1,WTXGPHACJCZIJB-UHFFFAOYSA-N
rxn:4:205660:228278,COc1cc(C)c(F)cc1-c1cnc(OC2CCSC2)nc1,DWFVIDASVXKCDN-UHFFFAOYSA-N
rxn:4:206000:222999,FC(F)(F)c1ccc(-c2ncc(-c3cc(Cl)cc(C4CCCNC4)c3)cn2)cc1,PVZQAZIMUUPXJT-UHFFFAOYSA-N
rxn:4:208162:225683,Cc1nc(C2CCCOC2)ccc1-c1cc([N+](=O)[O-])cnc1F,PKZDXTMDSQIDDT-UHFFFAOYSA-N
rxn:4:209615:228226,Cc1c(Cl)cc(C#N)cc1-c1cnc(C2CCCOC2)cn1,BHZCSCFYOTVNEE-UHFFFAOYSA-N
rxn:4:217257:225320,N#Cc1ncc(-c2ccc(N3CCOCC3)c(F)c2F)c2cc[nH]c12,SYEBASDXDWBUFQ-UHFFFAOYSA-N
rxn:4:225314:186275,CCOC(=O)c1cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)cc([N+](=O)[O-])c1C,NLKKCTDCKBYBQC-UHFFFAOYSA-N
rxn:4:176408:223312,Fc1c(OCC(F)F)ccc(-c2ccc(C3CNC3)cc2)c1F,FNMFGPSEVXWNRV-UHFFFAOYSA-N
rxn:4:178077:223241,COc1cc(-c2ccc(C(F)(F)F)cc2)ccc1-c1cncc(C2CCNC2)c1,ZOLAVHUVCREFNQ-UHFFFAOYSA-N
rxn:4:178182:222405,CCCc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)c(F)c2)cc1,GDIADFSTOHCMCO-UHFFFAOYSA-N
rxn:4:178281:222405,Cc1c(-c2ccc(OC(F)(F)F)cc2)ccc(-c2cccc(C3NC(=O)NC3=O)c2)c1C,QNNPNJBMLDXJFQ-UHFFFAOYSA-N
rxn:4:180424:222405,CC(C)c1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)cc1,CCJMGELLHSIGQR-UHFFFAOYSA-N
rxn:4:181008:223065,Fc1cc(N2CCNCC2)ccc1-c1ccc(C(F)F)c(F)c1F,PUANOPRFSYZXAK-UHFFFAOYSA-N
rxn:4:181734:223312,CC1(c2cc(F)cc(-c3ccc(C4CNC4)cc3)c2)CC1(F)F,VVSLVMYLUSBFLF-UHFFFAOYSA-N
rxn:4:188372:223200,COc1cc(CC#N)c(-c2ccc(C3CCNC3)cc2)cc1F,UPFOHNZLTGQTJE-UHFFFAOYSA-N
rxn:4:188746:228214,Fc1cc(C2CC2)ncc1-c1ccc(OCC2CC2(F)F)cn1,OTYQKWVYKOXHRH-UHFFFAOYSA-N
rxn:4:188746:228738,COc1cc(-c2ccc(OCC3CC3(F)F)cn2)cc(C)n1,RNSDFTIOVYOXNJ-UHFFFAOYSA-N
rxn:4:188746:228909,COc1cc(-c2ccc(OCC3CC3(F)F)cn2)c(Cl)cn1,LWZLHABDINAVJB-UHFFFAOYSA-N
rxn:4:189520:223311,c1cc(-c2ccc(OCC3CCCC3)cn2)cc(C2CNC2)c1,ACZQIFIVRURXFQ-UHFFFAOYSA-N
rxn:4:191633:225677,O=[N+]([O-])c1c(F)c(CF)c(F)c(-c2ccc(C3CCCCC3)nc2F)c1F,UDBJWTVZTMXWFC-UHFFFAOYSA-N
rxn:4:191731:223241,Cc1cc(-c2cncc(C3CCNC3)c2)cnc1OC(F)F,XFIIMDRPWDAGNA-UHFFFAOYSA-N
rxn:4:192017:224014,COc1cnc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)cc1C(C)=O,KBBWGUOZTCZTSL-UHFFFAOYSA-N
rxn:4:192049:224014,COc1ncc(C(C)=O)cc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1Cl,RPDKMTAKJIBRIG-UHFFFAOYSA-N
rxn:4:192057:226508,N#Cc1cc(-c2ccc(OCC3CC3)nc2F)cc(C2CC2)c1,TXAKIXDKGGSBAU-UHFFFAOYSA-N
rxn:4:192812:225048,Cc1cc(N2CCN(C)CC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cn1,HPWKLALJXRGWTB-UHFFFAOYSA-N
rxn:4:193502:225316,O=C(c1cc(F)c(F)c(-c2cnc(-c3cccc(F)c3)nc2Cl)c1)N1CCCCC1,KQMZJWKOYGGODS-UHFFFAOYSA-N
rxn:4:194517:223239,FS(F)(F)(F)(F)c1ccc2oc(-c3ccc(-c4cncc(C5CCCN5)c4)cc3)nc2c1,SHIUMSNTLFXEGM-UHFFFAOYSA-N
rxn:4:195146:225677,Fc1nc(C2CCCCC2)ccc1-c1ccc(N=C=S)c(F)c1Cl,YUJQCVQNFBOWJG-UHFFFAOYSA-N
rxn:4:195151:226990,CN(C)CCc1ccc(-c2ccc(N=C=S)c(F)c2F)cc1,YAYQRQONQFFKJJ-UHFFFAOYSA-N
rxn:4:195622:225320,Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(N2CCOCC2)c(F)c1F,SKUNLDGUXJXGDC-UHFFFAOYSA-N
rxn:4:195643:225372,Cc1cc([N+](=O)[O-])cc(-c2cc(F)c(OCC(F)(F)F)c(F)c2)c1F,PHGYRFRKIOHTJP-UHFFFAOYSA-N
rxn:4:195752:225923,Clc1nc(OC2CCCC2)ncc1-c1cc(C2CC2)ccn1,LXWPCXRWQLZOHO-UHFFFAOYSA-N
rxn:4:196760:224013,O=C1CCOC(c2cncc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)c2)C1,HGKZLFJOOPJOLM-UHFFFAOYSA-N
rxn:4:201287:228690,CCOc1cncc(-c2cnc(OCC(C)(F)F)c(C#N)c2)c1,CSLKSECBYPYOJA-UHFFFAOYSA-N
rxn:4:201287:229017,Cc1cnc(C)c(-c2cnc(OCC(C)(F)F)c(C#N)c2)c1,RKQLYHFUUJCTIM-UHFFFAOYSA-N
rxn:4:201294:228761,COc1cc(-c2cnc(OCC3CC3)c(C#N)c2)cnc1C,WRPWJKLPHQCJBC-UHFFFAOYSA-N
rxn:4:202905:227381,N#CCc1ncc(-c2cnc(C3CCCC3)nc2)cc1C(F)(F)F,OVFMDOABPNCNAE-UHFFFAOYSA-N
rxn:4:205265:227471,CCCOc1ncc(-c2cc(C)c([N+](=O)[O-])cc2C#N)cc1Cl,GKKYCWVKSHQGML-UHFFFAOYSA-N
rxn:4:205636:228216,Clc1c(-c2cnc(OC3CCOC3)cn2)cncc1C1CC1,TUARBHQGLWRKJC-UHFFFAOYSA-N
rxn:4:205660:228172,CCOc1cccc(-c2cnc(OC3CCSC3)nc2)c1F,DNTUXWNRSXBLMS-UHFFFAOYSA-N
rxn:4:205660:228222,CC(C)c1cc(-c2cnc(OC3CCSC3)nc2)cc(F)n1,OXHGJPVHDCAJSN-UHFFFAOYSA-N
rxn:4:209753:227779,O=[N+]([O-])c1cc(F)c(F)c(-c2cnc(C3CCCCC3)nc2)c1,KDFCLEZBZQJGHK-UHFFFAOYSA-N
rxn:4:222389:192843,Fc1cc(C(F)(F)F)ccc1-c1ccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)cn1,RCKZQPXQBYWXDN-UHFFFAOYSA-N
rxn:4:181008:222847,N#Cc1cc(-c2ccc(C(F)F)c(F)c2F)cc(C2CCCNC2)c1,ACSYELNKYRHDJF-UHFFFAOYSA-N
rxn:4:181342:223241,Cc1cc(-c2cncc(C3CCNC3)c2)ccc1C(F)(F)F,UXFSFNUHPOMNGG-UHFFFAOYSA-N
rxn:4:186720:227632,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3cccs3)nc2)c1)N1CCCC1,KOZDBQQPMDRFTO-UHFFFAOYSA-N
rxn:4:186785:224013,N#Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)ccc1OCC1CCOCC1,FIRDEAMGUXBQQA-UHFFFAOYSA-N
rxn:4:188556:225677,COC(=O)c1cc(-c2ccc(C3CCCCC3)nc2F)ncc1OC,MORLMWMGOUEJCT-UHFFFAOYSA-N
rxn:4:188725:228207,Fc1ncc(C2CC2)cc1-c1cnc(OCC2CC2)c(Cl)c1,HCUVDAZSRGAHMP-UHFFFAOYSA-N
rxn:4:190207:225839,CN(Cc1cc(F)cc(-c2cnc(-c3cccc(F)c3)nc2)c1)C1CCOCC1,NPSMFHIOPHUKFF-UHFFFAOYSA-N
rxn:4:191277:223200,FC(F)Oc1ncc(-c2ccc(C3CCNC3)cc2)cc1Cl,WTSUZHAABIDWRG-UHFFFAOYSA-N
rxn:4:191287:223058,Fc1cc(-c2ccc(SC(F)(F)F)cn2)cc(C2CCCNC2)n1,QUUJKCQDLZDSAS-UHFFFAOYSA-N
rxn:4:191762:223200,COc1nc(C(F)F)ccc1-c1ccc(C2CCNC2)cc1,IJPQBSOVLOPEJX-UHFFFAOYSA-N
rxn:4:192817:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,VEPWEUZGXUTFHK-UHFFFAOYSA-N
rxn:4:193345:224390,Fc1cc(CN2CCOCC2)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,ZQHSHGBCSGZQSE-UHFFFAOYSA-N
rxn:4:195087:225677,O=[N+]([O-])c1ccc(Cl)c(-c2ccc(C3CCCCC3)nc2F)c1,CUQUUNSBCYJLKH-UHFFFAOYSA-N
rxn:4:195146:225661,Cc1cc(N2CCOCC2)ccc1-c1ccc(N=C=S)c(F)c1Cl,HHNUBIQNAQWWHM-UHFFFAOYSA-N
rxn:4:195157:227631,CC(C)(C)c1ncc(-c2cc(Cl)c(F)c([N+](=O)[O-])c2)c(Cl)n1,GVUZWEKZZQCAHX-UHFFFAOYSA-N
rxn:4:195768:222925,COc1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c(C)n1,NXZKJZVOSLNVMJ-UHFFFAOYSA-N
rxn:4:196845:228208,Clc1ncc(C2CC2)cc1-c1ccc(C2CCSCC2)nc1,CAMIEKPDSPJHGY-UHFFFAOYSA-N
rxn:4:198191:222803,Fc1cc(F)c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)nc1F,DTSJNRVFVLOYME-UHFFFAOYSA-N
rxn:4:201287:227899,CCC#Cc1cncc(-c2cnc(OCC(C)(F)F)c(C#N)c2)c1,ZLIGIRIJEWKPFT-UHFFFAOYSA-N
rxn:4:201287:228201,CC(F)(F)COc1ncc(-c2cnc(C3CCC3)nc2)cc1C#N,VEWAWALOSDEUPX-UHFFFAOYSA-N
rxn:4:201294:228214,N#Cc1cc(-c2cnc(C3CC3)cc2F)cnc1OCC1CC1,GKEAOZHKNVDFBF-UHFFFAOYSA-N
rxn:4:201699:224390,COc1cc(S(=O)(=O)n2ccnc2C)c(OC)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,LDIIDFLREZVOMQ-UHFFFAOYSA-N
rxn:4:202835:227085,N#Cc1cc(-c2ccc(C3CCCC3)nc2)cnc1OC(F)F,IPMWAZSUDVPNDL-UHFFFAOYSA-N
rxn:4:202975:226438,COc1cc(OC)c(-c2cnc(C3CCCC3)cc2F)nc1C#N,SPCWWRBQRLUXOT-UHFFFAOYSA-N
rxn:4:203190:227157,Cc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c2cnn(C)c2c1,IVLMYORTMVSARQ-UHFFFAOYSA-N
rxn:4:203190:227578,COc1cc(OC)c(-c2cnc(OCC3CC(F)(F)C3)nc2)cc1Cl,BRGWBZJCCKLTEU-UHFFFAOYSA-N
rxn:4:205024:225923,N#Cc1ccc([N+](=O)[O-])cc1-c1cnc(OC2CCCC2)nc1Cl,OBTFDVDENKGHLH-UHFFFAOYSA-N
rxn:4:205037:225801,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccnc(OC2CCCC2)c1Cl,GXIKVXBJLNMEMS-UHFFFAOYSA-N
rxn:4:205264:225191,Cc1cc([N+](=O)[O-])cc(-c2cnc(OC3CCCCC3)cc2F)c1C#N,KRMQDZCGOMRLPC-UHFFFAOYSA-N
rxn:4:205660:228206,CN(C)c1cc(F)cc(-c2cnc(OC3CCSC3)nc2)c1,KZAOQEUHICUBTN-UHFFFAOYSA-N
rxn:4:205660:228216,Clc1c(-c2cnc(OC3CCSC3)nc2)cncc1C1CC1,MFYRYEGFKJCYOQ-UHFFFAOYSA-N
rxn:4:205660:228336,COc1ncc(-c2cnc(OC3CCSC3)nc2)cc1SC,YAVMJXBGKWOQOY-UHFFFAOYSA-N
rxn:4:205660:228867,CCc1nc(OC)c(-c2cnc(OC3CCSC3)nc2)s1,PKAOYLBIOXRSNF-UHFFFAOYSA-N
rxn:4:205689:228232,Clc1nc(OC2CCOC2)ncc1-c1cnc(Cl)c(C2CC2)c1,VBIBYFPKIBNUCD-UHFFFAOYSA-N
rxn:4:208128:225677,O=[N+]([O-])c1cc(-c2ccc(C3CCCCC3)nc2F)ccn1,YDYYFUHXTUUJNT-UHFFFAOYSA-N
rxn:4:208227:222925,COc1nc(Cl)cnc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,KGLHGBSOFHEJPU-UHFFFAOYSA-N
rxn:4:217545:224476,Cc1c([N+](=O)[O-])cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2[nH]ncc12,STQQEPCCGKUXGO-UHFFFAOYSA-N
rxn:4:224424:207038,CCCC1CCC(c2ccc(-c3ccc(C(C)N4CCN(C)CC4)cc3)cc2)CC1,PHQJNDODWCGISW-UHFFFAOYSA-N
rxn:4:176449:223240,Fc1c(OC(F)(F)C(F)(F)F)cccc1-c1ccc(C2CCNC2)nc1,LHWMVEYYRQECPZ-UHFFFAOYSA-N
rxn:4:181734:227625,CC1(c2cc(F)cc(-c3cnc(C4CCCO4)nc3)c2)CC1(F)F,JMIJXHLDGHCBPB-UHFFFAOYSA-N
rxn:4:188746:223199,FC1(F)CC1COc1ccc(-c2cccc(C3CCNC3)c2)nc1,TZGMHKQCBIAWOE-UHFFFAOYSA-N
rxn:4:188746:228739,COc1cc(-c2ccc(OCC3CC3(F)F)cn2)c(C)cn1,SGXJEGCRKUXNPJ-UHFFFAOYSA-N
rxn:4:191280:222998,Fc1cc(-c2ncc(OC(F)F)cc2Cl)cc(C2CCCNC2)c1,KGQNPGZOHXUUHK-UHFFFAOYSA-N
rxn:4:191800:225677,COc1cc(F)c(-c2ccc(C3CCCCC3)nc2F)cc1[N+](=O)[O-],WXZWOWUGQVBYTQ-UHFFFAOYSA-N
rxn:4:191800:226432,COc1cc(F)c(-c2ccc(C3CCCC3)nc2F)cc1[N+](=O)[O-],XBUSJRAIOOXHGP-UHFFFAOYSA-N
rxn:4:194582:222927,Cc1nc(N2CCCCC2O)ncc1-c1ccc(-c2cc3cc(S(F)(F)(F)(F)F)ccc3[nH]2)cc1,JQIMGXGWFAFUTC-UHFFFAOYSA-N
rxn:4:195151:222959,Cc1cc(-c2ccc(N=C=S)c(F)c2F)ccc1C1CCNCC1,BOURPKOXYHIUBL-UHFFFAOYSA-N
rxn:4:195152:225799,Fc1cc(-c2cncc(OC3CCOCC3)c2)c(F)cc1N=C=S,KSQCJHHGZDNLCV-UHFFFAOYSA-N
rxn:4:195612:227432,Cc1cc(-c2ccc(C3COC3)nc2C)cc([N+](=O)[O-])c1Cl,GHGWCAIJQZCCNA-UHFFFAOYSA-N
rxn:4:195625:225321,CCOC(=O)c1cnn2cc(-c3cc(C)cc([N+](=O)[O-])c3F)cnc12,YSUFUWWPCVRHEW-UHFFFAOYSA-N
rxn:4:195632:227413,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCC3)cc2F)c1Cl,YFJFSCBSQKDADJ-UHFFFAOYSA-N
rxn:4:195791:226382,Clc1cc(C2CC2)ncc1-c1cnc(C2CCCCC2)nc1,KYORSCXIHPAVHW-UHFFFAOYSA-N
rxn:4:196762:224013,O=C1CCOCC1c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cn1,IAJUMYYMDPOMIB-UHFFFAOYSA-N
rxn:4:201287:228338,CC(F)(F)COc1ncc(-c2cnc(OC3CCC3)s2)cc1C#N,DZYSGTUIVCDASC-UHFFFAOYSA-N
rxn:4:201287:229097,Cc1cc(-c2cnc(OCC(C)(F)F)c(C#N)c2)cnc1F,ZULJJQHYSYNSRW-UHFFFAOYSA-N
rxn:4:201287:229125,Cc1cncc(-c2cnc(OCC(C)(F)F)c(C#N)c2)c1F,VFKIGOFNBJQDFV-UHFFFAOYSA-N
rxn:4:201294:228524,N#Cc1cc(-c2cnc3c(c2)CCC3)cnc1OCC1CC1,YOKRZJGGMWXHGX-UHFFFAOYSA-N
rxn:4:202978:226012,O=C([O-])[CH+]C=Cc1ncc(-c2ccc(OCC(F)(F)F)cc2F)cn1,MZIIPBCNNYTHKC-UHFFFAOYSA-N
rxn:4:202978:228263,CC(F)(F)c1ccc(-c2cnc(C=C[CH+]C(=O)[O-])nc2)cc1,ONWPFAXFRXQDQW-UHFFFAOYSA-N
rxn:4:203146:228018,Fc1cc(-c2cnc(OCC3CCC3)cn2)cc(C2CC2)c1,OURSGEQRNWLWTL-UHFFFAOYSA-N
rxn:4:205036:226189,N#Cc1cc(F)c([N+](=O)[O-])cc1-c1ccc(C2CCCC2)c(F)c1,ZNLZBGHKRPOIOJ-UHFFFAOYSA-N
rxn:4:205036:227419,N#Cc1cc(F)c([N+](=O)[O-])cc1-c1ccc(C2CCC2)nc1F,ZZXRNJOBAGGSEA-UHFFFAOYSA-N
rxn:4:205264:222992,Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCCCC3O)cc2)c1C#N,BQAFYZVOGGCKMC-UHFFFAOYSA-N
rxn:4:205264:225869,Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCOCC3)c(Cl)c2)c1C#N,FHBRROSIFUPDPW-UHFFFAOYSA-N
rxn:4:205322:224003,N#CC1(c2ccc(-c3cnc(Cl)c(-c4cccc(C(F)(F)F)c4)c3)nc2)CC1,KJMOFQVMFAAGIE-UHFFFAOYSA-N
rxn:4:205660:227988,Fc1c(-c2cnc(OC3CCSC3)nc2)cccc1C1CC1,RXZHEJVDOJNOCE-UHFFFAOYSA-N
rxn:4:205689:228214,Fc1cc(C2CC2)ncc1-c1cnc(OC2CCOC2)nc1Cl,WHVHGPOSJGRPCX-UHFFFAOYSA-N
rxn:4:205979:222926,Cc1nc(N2CCCC(O)C2)ncc1-c1cnc(-c2ccc(C(F)(F)F)cc2)cn1,CYDHIKJCJCXPAD-UHFFFAOYSA-N
rxn:4:206044:228377,Cc1cc(-c2cnc(OC3CCCC3)nc2)cc([N+](=O)[O-])c1,SDIWKJYUJFRAHO-UHFFFAOYSA-N
rxn:4:208261:225182,C#Cc1ncc(-c2ccnc(OC3CCCCC3)c2Cl)c(C)n1,PVOAWQASNOZNHH-UHFFFAOYSA-N
rxn:4:208339:222803,FC(F)(F)c1cc(-c2cnc(S(F)(F)(F)(F)F)nc2)ccc1C1CCNC1,WNXJZJMHNYSODD-UHFFFAOYSA-N
rxn:4:209612:225573,COC(=O)c1cc(-c2cnc(C3CCOCC3)cn2)cc(C2CC2)c1,AZMUTMODTLDHRD-UHFFFAOYSA-N
rxn:4:217545:222881,Cc1c([N+](=O)[O-])cc(-c2ccc(C(=O)NC(C)(C)C)cc2F)c2[nH]ncc12,XOANSZZYKLFXTK-UHFFFAOYSA-N
rxn:4:217545:226132,Cc1cc(C2(C#N)CC2)ccc1-c1cc([N+](=O)[O-])c(C)c2cn[nH]c12,PKTUARKQJZLGCA-UHFFFAOYSA-N
rxn:4:177679:223311,Fc1cc(-c2cccc(C3CNC3)c2)ccc1-c1ccc(OC(F)(F)F)cc1,YPOMYJOSEAVYAM-UHFFFAOYSA-N
rxn:4:178151:223178,CCC(=O)c1ccc(-c2ccc(-c3cc(C(=O)NOC)ccc3F)cc2F)cc1,GPQYORPYOXDZFR-UHFFFAOYSA-N
rxn:4:179268:223360,CNCc1cccc(-c2ccc(OC3CC3(F)F)cc2)c1F,OZGXAZDGPYFYJZ-UHFFFAOYSA-N
rxn:4:180959:223130,OC1CN(Cc2ccc(-c3ccc(C(F)F)cc3F)cc2)C1,UGWHQZFQSFLMPZ-UHFFFAOYSA-N
rxn:4:181734:222583,CC1(c2cc(F)cc(-c3ccc(C(=O)NCCN4CCOCC4)cc3)c2)CC1(F)F,XGUYLORJUIRMJT-UHFFFAOYSA-N
rxn:4:188674:228207,CC(Oc1ncc(-c2cc(C3CC3)cnc2F)cc1F)C(F)(F)F,KSUAZEODINWNFO-UHFFFAOYSA-N
rxn:4:188687:226134,Cc1c(-c2ccc(OCC3CC3)cn2)cc(C#N)cc1C1CC1,QIKDNJJTNLVMPW-UHFFFAOYSA-N
rxn:4:188746:227899,CCC#Cc1cncc(-c2ccc(OCC3CC3(F)F)cn2)c1,BIPLBOMGIJOKBD-UHFFFAOYSA-N
rxn:4:188746:228925,CSc1cnc(F)c(-c2ccc(OCC3CC3(F)F)cn2)c1,YXZJAOBZTPUOGR-UHFFFAOYSA-N
rxn:4:190533:223241,CCOC(=O)c1cnc2sc(-c3cncc(C4CCNC4)c3)cc2c1Cl,WYKKTXXCGPZQGA-UHFFFAOYSA-N
rxn:4:191633:225881,O=[N+]([O-])c1c(F)c(CF)c(F)c(-c2ccc(C3CCOCC3)nc2F)c1F,OERUNQJSEGSTBE-UHFFFAOYSA-N
rxn:4:191787:225683,COc1cc(Cl)c(-c2ccc(C3CCCOC3)nc2C)cc1[N+](=O)[O-],RCKRLRKWSGRYMJ-UHFFFAOYSA-N
rxn:4:192115:223241,Cc1cc(-c2cncc(C3CCNC3)c2)c([N+](=O)[O-])cc1C(F)(F)F,JJBKTLWPSOXFSX-UHFFFAOYSA-N
rxn:4:192532:224012,COc1nc(C)c(C(C)=O)cc1-c1cnc(-c2ccccc2C(F)(F)F)nc1Cl,YDHWGXQHGCKVNV-UHFFFAOYSA-N
rxn:4:192580:228207,Fc1cc(-c2cc(C3CC3)cnc2F)cnc1OC1CCSC1,YCGBSVSLYUGXFB-UHFFFAOYSA-N
rxn:4:192843:225159,O=C(c1cccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c1)N1CCOCC1,LIWLXUDFOYMMMS-UHFFFAOYSA-N
rxn:4:193287:224259,O=C(c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(F)c1F)N1CCOCC1,SOEDBCUQPODWNQ-UHFFFAOYSA-N
rxn:4:194987:222803,N#Cc1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)ccc(F)c1F,DUTUGAFPCROWKK-UHFFFAOYSA-N
rxn:4:195152:222803,Fc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(F)cc1N=C=S,HMIIKESZDQUFIB-UHFFFAOYSA-N
rxn:4:195600:227499,CCN(C)c1cc(-c2cc(F)c(N=C=S)cc2C)cnc1Cl,MGNPKASMEHXTAJ-UHFFFAOYSA-N
rxn:4:195704:223312,Cc1c(F)c(-c2ccc(C3CNC3)cc2)cc([N+](=O)[O-])c1F,SFLIEWHLPWWJQP-UHFFFAOYSA-N
rxn:4:195859:222903,COCCNC(=O)c1ccc(-c2cc(C3CC3(F)F)ccn2)c(Cl)c1,NNWDIDHZCRYMNZ-UHFFFAOYSA-N
rxn:4:201287:228889,CCc1nc(Cl)ncc1-c1cnc(OCC(C)(F)F)c(C#N)c1,FYDMYBJGTXLADJ-UHFFFAOYSA-N
rxn:4:202832:226438,N#CSc1ccc(-c2cnc(C3CCCC3)cc2F)cc1[N+](=O)[O-],FBTHKEOMIQTYET-UHFFFAOYSA-N
rxn:4:202857:227972,FC(F)(F)COc1cnc(-c2cncc(C3CCC3)c2)nc1,WGDSBBYFASHMHC-UHFFFAOYSA-N
rxn:4:203190:229122,Cc1ncc(-c2cnc(OCC3CC(F)(F)C3)nc2)cc1Cl,RQDRFCMZZWTWFI-UHFFFAOYSA-N
rxn:4:205024:226480,CCCCOc1ccc(-c2cc([N+](=O)[O-])ccc2C#N)c(F)n1,NAGLKILRUKUXTE-UHFFFAOYSA-N
rxn:4:205036:226946,CN1CCc2cc(-c3cc([N+](=O)[O-])c(F)cc3C#N)ccc2C1,JADYKVYNYBBYMW-UHFFFAOYSA-N
rxn:4:205036:227441,N#Cc1cc(F)c([N+](=O)[O-])cc1-c1cnc(C2CCC2)c(Cl)c1,JNRDTHVOBHEWDR-UHFFFAOYSA-N
rxn:4:205037:227315,CC(C)Cc1cc(F)c(-c2cc([N+](=O)[O-])cc(F)c2C#N)cn1,MZMUGTIYQOHPKK-UHFFFAOYSA-N
rxn:4:205264:227209,Cc1cc([N+](=O)[O-])cc(-c2ccc3c(c2)OC(C)(C)O3)c1C#N,COIMYZDXIZDZFA-UHFFFAOYSA-N
rxn:4:205350:225336,N#Cc1c(-c2ccc(COCC(F)(F)F)cc2F)cncc1C1CC1,WBQJASFVWOOYPI-UHFFFAOYSA-N
rxn:4:205689:228216,Clc1nc(OC2CCOC2)ncc1-c1cncc(C2CC2)c1Cl,DDTSKNSOCNKFKA-UHFFFAOYSA-N
rxn:4:208261:225193,C#Cc1ncc(-c2ccc(C3COCCO3)c(C#N)c2)c(C)n1,HBPHAYBMGOULRL-UHFFFAOYSA-N
rxn:4:208261:225549,C#Cc1ncc(-c2ccc(F)c(C(=O)CCCC)c2)c(C)n1,OEAUXMPLUNARPY-UHFFFAOYSA-N
rxn:4:210228:225320,O=[N+]([O-])c1ccc(-c2ccc(N3CCOCC3)c(F)c2F)c2ccncc12,ALLWAZCQGDCPKN-UHFFFAOYSA-N
rxn:4:215320:226665,N#Cc1ncc([N+](=O)[O-])cc1-c1cnc(C2CCCOC2)nc1,DGOMTDVOZOKIIP-UHFFFAOYSA-N
rxn:4:217340:225684,Cc1nc(C2CCOCC2)ccc1-c1cc([N+](=O)[O-])cc2nc[nH]c12,LEBJHZROBUNHIS-UHFFFAOYSA-N
rxn:4:224013:184766,COc1cc(C(=O)N(C)OC)cc(OC)c1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,ZMHAHZOXDQIRID-UHFFFAOYSA-N
rxn:4:224390:197851,COc1cc2c(cc1-c1cnc(-c3ccc(C(F)(F)F)cc3)nc1)CCN(C)C2,CMGNYTHHBBVNAJ-UHFFFAOYSA-N
rxn:4:175800:223241,COC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1-c1cncc(C2CCNC2)c1,CCAJSEPAFHJTIL-UHFFFAOYSA-N
rxn:4:176404:223239,Fc1cc(OCC(F)(F)F)ccc1-c1cncc(C2CCCN2)c1,XFJDAWCMSFAFNX-UHFFFAOYSA-N
rxn:4:178744:223240,O=C(c1cc(F)cc(-c2ccc(C3CCNC3)nc2)c1)C(F)F,SRSOIDADKIUKTB-UHFFFAOYSA-N
rxn:4:179065:223241,CCOc1ccc(-c2cncc(C3CCNC3)c2)c(F)c1F,KKYDYDCVZKFAFP-UHFFFAOYSA-N
rxn:4:179620:224390,CC(=O)c1cc(C(C)=O)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,OWWWEMUYIWIUKE-UHFFFAOYSA-N
rxn:4:181481:223240,FC1(F)CC1c1ccc(-c2ccc(C3CCNC3)nc2)cc1,UFYQYWQZYALJLD-UHFFFAOYSA-N
rxn:4:184535:225314,COC(=O)Cc1cc(OC)c(C#N)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1,ZOFZYWGNPMBXSJ-UHFFFAOYSA-N
rxn:4:185754:228337,CCOc1cc(F)c(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)cn1,LUWNRLBQSBKWPE-UHFFFAOYSA-N
rxn:4:188199:223241,FC(F)Oc1nc(C(F)(F)F)ccc1-c1cncc(C2CCNC2)c1,SOLXQWXTJONTIE-UHFFFAOYSA-N
rxn:4:188746:228021,CC(=O)c1cc(C)cc(-c2ccc(OCC3CC3(F)F)cn2)c1,QKTWSTALZDKGMS-UHFFFAOYSA-N
rxn:4:188746:228208,FC1(F)CC1COc1ccc(-c2cc(C3CC3)cnc2Cl)nc1,PQLFEGOQAULASU-UHFFFAOYSA-N
rxn:4:188746:228737,COc1ccc(-c2ccc(OCC3CC3(F)F)cn2)c(C)n1,QUABNQYHYBQIAJ-UHFFFAOYSA-N
rxn:4:189246:226882,CN(C)CCc1ccc(-c2ccc(C(F)(F)F)c(F)c2F)c(F)c1,XCYDGXVYPZHWKU-UHFFFAOYSA-N
rxn:4:191376:225684,C#Cc1cc(-c2ccc(C3CCOCC3)nc2C)cc([N+](=O)[O-])c1,WOWBTMGJPAHRPK-UHFFFAOYSA-N
rxn:4:192111:226508,N#Cc1cc(-c2ccc(OCC3CC3)nc2F)cc(C2CC2(F)F)c1,WARBRLJXTXOAHI-UHFFFAOYSA-N
rxn:4:192580:226778,COc1cc(-c2cnc(OC3CCSC3)c(F)c2)c(F)c(F)c1OC,SCBFKVXZRYVDJA-UHFFFAOYSA-N
rxn:4:192580:228455,COc1ncc(-c2cnc(OC3CCSC3)c(F)c2)c(OC)n1,OPTNTPSBFPXGSO-UHFFFAOYSA-N
rxn:4:192580:228469,Cc1ncc([N+](=O)[O-])cc1-c1cnc(OC2CCSC2)c(F)c1,UOJJHSVETKWOEQ-UHFFFAOYSA-N
rxn:4:192580:228718,Cc1ncc(C#N)cc1-c1cnc(OC2CCSC2)c(F)c1,PNSBIMWDPCRWBT-UHFFFAOYSA-N
rxn:4:192580:228736,COc1nc(C)ccc1-c1cnc(OC2CCSC2)c(F)c1,BNCJWAVZIMEGFM-UHFFFAOYSA-N
rxn:4:192580:228755,COc1cncc(-c2cnc(OC3CCSC3)c(F)c2)c1C,XJKUNTUSHPZMMI-UHFFFAOYSA-N
rxn:4:192580:228762,CCn1cc(-c2cnc(OC3CCSC3)c(F)c2)ccc1=O,MIJLWSDLIWTFAP-UHFFFAOYSA-N
rxn:4:194582:222647,Cc1cc(-c2ccc(-c3cc4cc(S(F)(F)(F)(F)F)ccc4[nH]3)cc2)c(C)cc1NC(=O)OC(C)(C)C,GHODOMPIQVRRED-UHFFFAOYSA-N
rxn:4:195034:222803,FC(F)(F)c1cc(-c2ccc(N=C=S)cc2)ccc1C1CCNC1,DJZJNXUKJZFBJI-UHFFFAOYSA-N
rxn:4:195091:226382,O=[N+]([O-])c1ccc(F)c(-c2cnc(C3CCCCC3)nc2)c1,DWNUBFIEHFWRQD-UHFFFAOYSA-N
rxn:4:195127:222925,Fc1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)nc1C(F)F,FECQUSPMQAWZJM-UHFFFAOYSA-N
rxn:4:195151:222883,CC(C)(C)NC(=O)c1ccc(-c2ccc(N=C=S)c(F)c2F)c(Cl)c1,YJJHDVNGXPWQMW-UHFFFAOYSA-N
rxn:4:195632:225923,Cc1cc([N+](=O)[O-])cc(-c2cnc(OC3CCCC3)nc2Cl)c1Cl,SARDWSGJNXGPLG-UHFFFAOYSA-N
rxn:4:195637:225923,Cc1cc([N+](=O)[O-])cc(Cl)c1-c1cnc(OC2CCCC2)nc1Cl,IPOMXRMMCSTMPU-UHFFFAOYSA-N
rxn:4:196760:222812,CC(C)(C)OC(=O)Nc1cc(-c2cncc(C3CC(=O)CCO3)c2)cnc1Cl,FGUUGUXXKLDIQP-UHFFFAOYSA-N
rxn:4:198537:222803,Fc1cc2cc[nH]c2cc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,QXBSPWGDTWQTHZ-UHFFFAOYSA-N
rxn:4:201287:227691,COc1cc(-c2cnc(OCC(C)(F)F)c(C#N)c2)ccc1[N+](=O)[O-],QHUHBWRUJQNPGO-UHFFFAOYSA-N
rxn:4:202970:227413,CCOc1ncc(-c2cnc(C3CCC3)cc2F)cc1[N+](=O)[O-],SSMMGTHRJQPLKF-UHFFFAOYSA-N
rxn:4:203190:228332,COc1cc(SC)c(-c2cnc(OCC3CC(F)(F)C3)nc2)cn1,UBWRJUGDKPMWNL-UHFFFAOYSA-N
rxn:4:206006:223241,FC(F)(F)c1ccc(-c2ncc(-c3cncc(C4CCNC4)c3)c(Cl)n2)cc1,ISNJXTFYUBPLKL-UHFFFAOYSA-N
rxn:4:208162:226489,O=[N+]([O-])c1cnc(F)c(-c2ccc(OCCCF)c(Cl)c2)c1,MNUMOHXSPAOSSL-UHFFFAOYSA-N
rxn:4:211756:222803,FC(F)(F)c1cc(-c2cnc3nc(Cl)ccc3c2)ccc1C1CCNC1,ZAMNHLLAWFUYLC-UHFFFAOYSA-N
rxn:4:214082:224022,CC(C)N1CCN(Cc2ccc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc2N2CCOCC2)CC1,RUDGFLUEXWKHQI-UHFFFAOYSA-N
rxn:4:217545:226596,Cc1c([N+](=O)[O-])cc(-c2ccc(F)c(OC(C)C)c2F)c2[nH]ncc12,WDDIVOCLOHVBSE-UHFFFAOYSA-N
rxn:4:224331:193381,O=C1CCCC(=O)N1Cc1cc(F)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,POYTXWMSGSPZTC-UHFFFAOYSA-N
rxn:4:228737:185749,COc1ccc(-c2cc(OC(C(F)(F)F)C(F)(F)F)ccn2)c(C)n1,UUOLFPZPLWECFQ-UHFFFAOYSA-N
rxn:4:176359:223239,FCCOc1ccc(-c2cncc(C3CCCN3)c2)c(F)c1,YLOWAGVGEXEFKH-UHFFFAOYSA-N
rxn:4:176366:223240,FC(F)(F)CSc1ccc(-c2ccc(C3CCNC3)nc2)cc1,DIZRXDNRELGMBP-UHFFFAOYSA-N
rxn:4:178206:223178,CONC(=O)c1ccc(F)c(-c2ccc(-c3ccc(C(=O)OC)c(F)c3)c(C)c2)c1,LQCUFWSFXUGUHX-UHFFFAOYSA-N
rxn:4:188746:226037,COc1c(C(F)(F)F)ccc(-c2ccc(OCC3CC3(F)F)cn2)c1F,JYEAIALFQPTBEW-UHFFFAOYSA-N
rxn:4:188746:228603,CC(=O)c1cccc(-c2ccc(OCC3CC3(F)F)cn2)c1,DWLUMQVBNRWFHI-UHFFFAOYSA-N
rxn:4:192580:228062,Fc1cc(-c2cncc3c2CCCO3)cnc1OC1CCSC1,LFPGRTLSCCSWCL-UHFFFAOYSA-N
rxn:4:192580:228388,Cc1cnc(C(F)F)cc1-c1cnc(OC2CCSC2)c(F)c1,OLZWESDVUGPNTJ-UHFFFAOYSA-N
rxn:4:192580:228696,COCc1ccc(-c2cnc(OC3CCSC3)c(F)c2)cn1,NHWGLTWSEBIKPE-UHFFFAOYSA-N
rxn:4:192580:228711,Cc1cnc(C#N)c(-c2cnc(OC3CCSC3)c(F)c2)c1,OXENNKSNYXJRQX-UHFFFAOYSA-N
rxn:4:192580:228748,COc1cc(C)c(-c2cnc(OC3CCSC3)c(F)c2)cn1,QDNMEBGNCLJMDX-UHFFFAOYSA-N
rxn:4:192580:228754,CSc1ncc(-c2cnc(OC3CCSC3)c(F)c2)cc1C,WFYCTPBTSOAHBM-UHFFFAOYSA-N
rxn:4:192580:228764,COc1nccc(-c2cnc(OC3CCSC3)c(F)c2)c1C,MPHPLHUCLDFJMS-UHFFFAOYSA-N
rxn:4:192580:228864,CCOc1ncc(-c2cnc(OC3CCSC3)c(F)c2)cn1,OFERBHUEFTWVLF-UHFFFAOYSA-N
rxn:4:193507:225314,O=C(c1cccc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1Cl)N1CCC(F)(F)CC1,IXLMIENMMRQYNA-UHFFFAOYSA-N
rxn:4:194936:222998,C#Cc1ncc(-c2cc(F)cc(C3CCCNC3)c2)cc1Cl,WZBYBFOTEXKLFI-UHFFFAOYSA-N
rxn:4:194987:223000,N#Cc1c(-c2ccc(C3CCCNC3)c(F)c2)ccc(F)c1F,QREKVQXRXXJJRK-UHFFFAOYSA-N
rxn:4:195186:225683,Cc1nc(C2CCCOC2)ccc1-c1cc([N+](=O)[O-])cc(F)c1F,WXKMSFVHWAAJTF-UHFFFAOYSA-N
rxn:4:195625:225923,Cc1cc(-c2cnc(OC3CCCC3)nc2Cl)c(F)c([N+](=O)[O-])c1,PNFLDNHXEWHTIH-UHFFFAOYSA-N
rxn:4:195625:227626,Cc1cc(-c2cnc(C3CCOC3)nc2)c(F)c([N+](=O)[O-])c1,HKKRMKWUXQRDRG-UHFFFAOYSA-N
rxn:4:195632:226572,Cc1cc([N+](=O)[O-])cc(-c2cnc(OC3CCCC3)nc2)c1Cl,ZPDVDJUWFSTYSY-UHFFFAOYSA-N
rxn:4:195642:225802,Cc1cc(F)c(-c2ccc(OC3CCCC3)nc2F)cc1[N+](=O)[O-],YGKGVRABLFBVHZ-UHFFFAOYSA-N
rxn:4:195704:226572,Cc1c(F)c(-c2cnc(OC3CCCC3)nc2)cc([N+](=O)[O-])c1F,OUHUMYLDRWBXHD-UHFFFAOYSA-N
rxn:4:196716:224014,O=C1CCOC(c2ccnc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3Cl)c2)C1,RHVRSWLVIFGHFY-UHFFFAOYSA-N
rxn:4:199459:224013,CCOC(=O)Cc1cc(C#N)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1[N+](=O)[O-],UFBOCYMNAZZELB-UHFFFAOYSA-N
rxn:4:201287:228214,CC(F)(F)COc1ncc(-c2cnc(C3CC3)cc2F)cc1C#N,HWQVKXFAMVDDOK-UHFFFAOYSA-N
rxn:4:201287:228733,COc1cc(C)ncc1-c1cnc(OCC(C)(F)F)c(C#N)c1,NEOQZKGYGFSYFV-UHFFFAOYSA-N
rxn:4:201287:228758,CSc1ncc(C)cc1-c1cnc(OCC(C)(F)F)c(C#N)c1,DHQTZEBUUWRUEM-UHFFFAOYSA-N
rxn:4:203190:225871,O=C1C=CC(=O)N1c1cccc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,UUQQHODKNCKVTO-UHFFFAOYSA-N
rxn:4:203242:222989,Cc1cc(N2CCNCC2)ccc1-c1cnc(-c2ccc(OC(F)(F)F)cc2)cn1,KPVDAFXIYLLFPU-UHFFFAOYSA-N
rxn:4:205010:226489,N#CCc1cc(-c2ccc(OCCCF)c(Cl)c2)cnc1F,DLSPOUPGVFYDFV-UHFFFAOYSA-N
rxn:4:205646:228232,Clc1ncc(-c2ccc(OC3CCOC3)nn2)cc1C1CC1,MHKCKXCEQDQERK-UHFFFAOYSA-N
rxn:4:205660:228365,Clc1nc(C2CC2)ncc1-c1cnc(OC2CCSC2)nc1,LPHXLKJYEICZBU-UHFFFAOYSA-N
rxn:4:208102:222803,N#Cc1ncc(F)cc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,UXGIPOUSGBZZAW-UHFFFAOYSA-N
rxn:4:208261:225939,C#Cc1ncc(-c2cnc(C(F)(F)F)c(C(C)C)c2)c(C)n1,QEDVBFPWONILGC-UHFFFAOYSA-N
rxn:4:209948:224867,N#Cc1cc(-c2ccc(OCC3CCCCC3)cc2)c2[nH]ccc2c1,FVIHQTFTEHNVQJ-UHFFFAOYSA-N
rxn:4:209963:225597,O=[N+]([O-])c1cc(-c2ccc(OC3CCCCC3)nc2)c2[nH]ccc2c1,VSGRLEAJTGBZPX-UHFFFAOYSA-N
rxn:4:210326:225766,CCCOc1c(F)cc(-c2cc(C#N)c3cc(C)[nH]c3c2)c(C)c1F,LCEJTRSWQWSTDN-UHFFFAOYSA-N
rxn:4:210525:225923,COc1cc(-c2cnc(OC3CCCC3)nc2Cl)cn2cc(C)nc12,RTVWYWURZPSNRT-UHFFFAOYSA-N
rxn:4:214082:223728,CCCCCC1CCC(c2ccc(-c3ccc(CN4CCN(C(C)C)CC4)c(N4CCOCC4)c3)c(F)c2)CC1,PFEYKGUTNODHPS-UHFFFAOYSA-N
rxn:4:217319:225603,N#CC1(c2cccc(-c3cc([N+](=O)[O-])c4cn[nH]c4c3)c2F)CCC1,YJISHHGUEDYIRM-UHFFFAOYSA-N
rxn:4:224390:189211,O=C(ON1C(=O)CCC1=O)c1cccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1Cl,ICJVQBLTKNHRPL-UHFFFAOYSA-N
rxn:4:177019:223311,Fc1cc(OCC2CC2)ccc1-c1cccc(C2CNC2)c1,XSNZWNICMYQQPL-UHFFFAOYSA-N
rxn:4:178652:223141,FC(F)(F)Oc1ccc(-c2cncc(C3CCNCC3)c2)c(Cl)c1,WGJGNGOFYJURPC-UHFFFAOYSA-N
rxn:4:179268:223000,Fc1cc(-c2ccc(OC3CC3(F)F)cc2)ccc1C1CCCNC1,MPNGBEHCPXTPAH-UHFFFAOYSA-N
rxn:4:179710:226446,Cc1nc(C2CCOC2)ccc1-c1cc(F)cc(C(=O)C(C)C)c1,VQYRRKWSCDJQKI-UHFFFAOYSA-N
rxn:4:179722:226586,CC(C)(F)C(=O)c1cc(F)cc(-c2ccnc(OC3CCOC3)c2)c1,BEOLMSLVRMKFAF-UHFFFAOYSA-N
rxn:4:180953:222998,Fc1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCCNC2)c1,NJUWATUUAPAFJA-UHFFFAOYSA-N
rxn:4:188744:227784,COc1cc(-c2cc(F)c(F)c([N+](=O)[O-])c2)ccc1C=C[N+](=O)[O-],AHBOKGCLGDWRTE-UHFFFAOYSA-N
rxn:4:188746:228908,COc1cc(-c2ccc(OCC3CC3(F)F)cn2)c(F)cn1,OQGVICPGAVRVIN-UHFFFAOYSA-N
rxn:4:189048:223199,c1cc(-c2ccc(OCC3CCC3)cn2)cc(C2CCNC2)c1,VGFVZOOWXOOBEX-UHFFFAOYSA-N
rxn:4:190685:224259,COC(=O)Cc1c[nH]c2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c(C)cc12,BJKDTXMSJLPRJF-UHFFFAOYSA-N
rxn:4:191679:222925,CCOc1nc(Cl)ccc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,WIPMQNRWHMOGCQ-UHFFFAOYSA-N
rxn:4:192580:227769,COc1ncc([N+](=O)[O-])cc1-c1cnc(OC2CCSC2)c(F)c1,VADPAHDSSBPANQ-UHFFFAOYSA-N
rxn:4:192580:228226,Cc1c(Cl)cc(C#N)cc1-c1cnc(OC2CCSC2)c(F)c1,NYCWUSADVJLCHF-UHFFFAOYSA-N
rxn:4:192580:228337,CCOc1cc(F)c(-c2cnc(OC3CCSC3)c(F)c2)cn1,YCFLUBTTWSYWHQ-UHFFFAOYSA-N
rxn:4:192580:228456,COc1nc(SC)ncc1-c1cnc(OC2CCSC2)c(F)c1,RSPJALZOYQHBKE-UHFFFAOYSA-N
rxn:4:192580:228524,Fc1cc(-c2cnc3c(c2)CCC3)cnc1OC1CCSC1,MTVWWMLTXSJPMZ-UHFFFAOYSA-N
rxn:4:192580:228715,Cc1nc(C#N)ccc1-c1cnc(OC2CCSC2)c(F)c1,AWASFJVIQSDRHV-UHFFFAOYSA-N
rxn:4:192580:228818,Cc1cc(-c2cnc(OC3CCSC3)c(F)c2)cn(C)c1=O,MRTRXRDJWIWSNK-UHFFFAOYSA-N
rxn:4:192580:228912,COc1cc(-c2cnc(OC3CCSC3)c(F)c2)cnc1Cl,QFOUJMLFMIWVBM-UHFFFAOYSA-N
rxn:4:193070:224331,Cc1ccc(C(=O)N2CC(F)C2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,DJDXGRAXBIPHLG-UHFFFAOYSA-N
rxn:4:193148:224331,Cc1cc(CN2CCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,FCVLLSDEXCIKLT-UHFFFAOYSA-N
rxn:4:193285:225837,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccc(Cl)cc3)nc2)c1)N1CCOCC1,QLCZJEQBIRXURX-UHFFFAOYSA-N
rxn:4:195622:225923,Cc1c(F)cc([N+](=O)[O-])cc1-c1cnc(OC2CCCC2)nc1Cl,LSIFBZQDANIWDG-UHFFFAOYSA-N
rxn:4:195643:225634,Cc1cc(-c2cc([N+](=O)[O-])cc(C)c2F)cnc1N1CCCCC1,ZHCKBBVRRNWUDS-UHFFFAOYSA-N
rxn:4:196227:226572,Cc1c(-c2cnc(OC3CCCC3)nc2)cncc1C1CC1,SDPHPHIKMSLVEI-UHFFFAOYSA-N
rxn:4:196666:227697,COC(=O)c1cc(-c2ccc(C3CCC3)nc2C)cnc1Cl,PXAIUQTXWJFKQD-UHFFFAOYSA-N
rxn:4:197020:227794,Cc1nc(C2CCCOC2)ccc1-c1cc([N+](=O)[O-])cc(Cl)c1F,CMZQZLBYIFGAOW-UHFFFAOYSA-N
rxn:4:198527:222803,FC(F)(F)c1cc(-c2ccc3c(Cl)c[nH]c3c2)ccc1C1CCNC1,VCRJGUZJKGSORV-UHFFFAOYSA-N
rxn:4:203146:226155,CC(=O)c1cc(-c2cnc(OCC3CCC3)cn2)cc(C2CC2)c1,ODEVVJPPPOWSSD-UHFFFAOYSA-N
rxn:4:203190:228438,COc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cc(F)c1Cl,MGXRJNSQYDYXBQ-UHFFFAOYSA-N
rxn:4:204974:222803,C#CCn1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cn1,DIFJDQSRLRGQOC-UHFFFAOYSA-N
rxn:4:205660:227281,CC(C)c1cc(-c2cnc(OC3CCSC3)nc2)cc(C#N)n1,CISRRWPWUZHFAP-UHFFFAOYSA-N
rxn:4:205660:228214,Fc1cc(C2CC2)ncc1-c1cnc(OC2CCSC2)nc1,RZBXDMAXHDGNNQ-UHFFFAOYSA-N
rxn:4:205669:228216,Clc1c(-c2cnc(OC3CCOC3)nc2)cncc1C1CC1,LMNIKRJAPLKJQM-UHFFFAOYSA-N
rxn:4:205689:228207,Fc1ncc(C2CC2)cc1-c1cnc(OC2CCOC2)nc1Cl,RFHMKPPGGMWAHZ-UHFFFAOYSA-N
rxn:4:206027:227988,Fc1c(-c2cnc(OC3CCCC3)cn2)cccc1C1CC1,OIXWBUWQDWRIBK-UHFFFAOYSA-N
rxn:4:209176:222846,N#Cc1ccc(C2CCCNC2)cc1-c1cnc(-c2ccc(F)c(F)c2)cn1,HESRVQZAVWWZQI-UHFFFAOYSA-N
rxn:4:210164:225320,COc1cc(-c2ccc(N3CCOCC3)c(F)c2F)c2[nH]cnc2c1,MDDLKHPVPUKCCE-UHFFFAOYSA-N
rxn:4:217228:225201,N#Cc1cc(-c2ccc(OC3CCCC3)c(F)c2F)cc2[nH]ncc12,RNDQZEKMBAVLJG-UHFFFAOYSA-N
rxn:4:173871:222851,CCc1cc(-c2ccc(OCC(F)(F)C(F)F)cc2OC)cc(C2CCNCC2)n1,FOBZXLFUGMRPEH-UHFFFAOYSA-N
rxn:4:178771:223360,CNCc1cccc(-c2ccc(C#CC(F)(F)F)c(F)c2)c1F,HYVLYYOGMLLYBV-UHFFFAOYSA-N
rxn:4:179414:225881,COC(=O)c1ccc(-c2ccc(C3CCOCC3)nc2F)c(Cl)c1C,MRCTWOAINXYPJK-UHFFFAOYSA-N
rxn:4:179733:224390,CC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C(C)(F)F)c1,BADKUWVIPJMDQR-UHFFFAOYSA-N
rxn:4:180449:222405,O=C1NC(=O)C(c2cccc(-c3ccc(-c4ccc(C5OCCO5)cc4)cc3)c2)N1,HJQWBPSBGYALDI-UHFFFAOYSA-N
rxn:4:181006:223200,Fc1cc(-c2ccc(C3CCNC3)cc2)cc(F)c1C(F)F,VWTVBYUXQLDLDO-UHFFFAOYSA-N
rxn:4:181801:223312,Fc1c(F)c(F)c(-c2c(F)c(F)c(-c3ccc(C4CNC4)cc3)c(F)c2F)c(F)c1F,JDNUJUSPEAGSAF-UHFFFAOYSA-N
rxn:4:188170:225683,Cc1nc(C2CCCOC2)ccc1-c1cc([N+](=O)[O-])cc(OC(F)F)c1F,KTUVEUXYPUUWQL-UHFFFAOYSA-N
rxn:4:188746:223241,FC1(F)CC1COc1ccc(-c2cncc(C3CCNC3)c2)nc1,GTEWQPDYPAYODS-UHFFFAOYSA-N
rxn:4:189869:226816,O=C(c1ccc(-c2cnc(-c3ccoc3)nc2Cl)c(C(F)(F)F)c1)N1CCSCC1,FYLQHDUSHDQCEU-UHFFFAOYSA-N
rxn:4:191425:222803,N#Cc1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)ccc(C(F)(F)F)c1F,UADIHQOGGDNKEV-UHFFFAOYSA-N
rxn:4:191694:225684,Cc1nc(C2CCOCC2)ccc1-c1ccc(CON)cc1Cl,CJPRHZJITPQKHY-UHFFFAOYSA-N
rxn:4:191750:223200,Cc1nc(-c2ccc(C3CCNC3)cc2)ccc1OC(F)F,LVVCAHZJCDPJLU-UHFFFAOYSA-N
rxn:4:191761:226508,CC(=O)c1cc(C#N)cc(-c2ccc(OCC3CC3)nc2F)c1,ZFNZHWUILMADGT-UHFFFAOYSA-N
rxn:4:191764:226432,COc1c(Cl)cc([N+](=O)[O-])cc1-c1ccc(C2CCCC2)nc1F,YMQQLHYCQMHNJK-UHFFFAOYSA-N
rxn:4:192261:222855,COc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)s2)cc(C2CCCNC2)c1,RGRUFQASGBDJEE-UHFFFAOYSA-N
rxn:4:192323:225677,COc1cc(-c2ccc(C3CCCCC3)nc2F)cnc1C1CC1,DYPOJTKWGXNGLB-UHFFFAOYSA-N
rxn:4:192510:224390,CC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C2CC2)n1,MFFIRYKXVXOTIL-UHFFFAOYSA-N
rxn:4:192580:228216,Fc1cc(-c2cncc(C3CC3)c2Cl)cnc1OC1CCSC1,RLJNIJQNBJNHIU-UHFFFAOYSA-N
rxn:4:192580:228229,O=c1cc(-c2cnc(OC3CCSC3)c(F)c2)ccn1C1CC1,WZLCRZLOJBSHAX-UHFFFAOYSA-N
rxn:4:195612:226587,Cc1cc(-c2cnc(OC3CCC3)cc2F)cc([N+](=O)[O-])c1Cl,PEVYDJZLVHWSDM-UHFFFAOYSA-N
rxn:4:195705:223312,Cc1c(F)cc([N+](=O)[O-])c(F)c1-c1ccc(C2CNC2)cc1,COZHXOLHNGNRNE-UHFFFAOYSA-N
rxn:4:196115:226438,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCC3)cc2F)c1C,VBLSZCGHSQPMPB-UHFFFAOYSA-N
rxn:4:198480:222803,Fc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cc2nc(Cl)oc12,UBYWSVPMTSBWNY-UHFFFAOYSA-N
rxn:4:201287:228754,CSc1ncc(-c2cnc(OCC(C)(F)F)c(C#N)c2)cc1C,OOEGIFDVSZHRFY-UHFFFAOYSA-N
rxn:4:201294:228221,N#Cc1cc(-c2cc(F)nc(C3CC3)c2)cnc1OCC1CC1,CKLAGVGNWVAOEY-UHFFFAOYSA-N
rxn:4:201295:228377,Cc1cc(-c2ccc(OCC3CC3)nc2C#N)cc([N+](=O)[O-])c1,QRVBINDCFGFZCV-UHFFFAOYSA-N
rxn:4:203190:225236,Fc1cccc(-c2ncc(-c3cnc(OCC4CC(F)(F)C4)nc3)cc2Cl)c1,VZDZTUSQPJHMKX-UHFFFAOYSA-N
rxn:4:203286:224331,CN(C)Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1[N+](=O)[O-],CCMWJHFJUAWFQI-UHFFFAOYSA-N
rxn:4:205114:226572,COc1ncc(C#N)cc1-c1cnc(OC2CCCC2)nc1,AKNINPJGWNIHTD-UHFFFAOYSA-N
rxn:4:205350:226505,CC(C)COc1ncc(-c2cncc(C3CC3)c2C#N)cc1Cl,VFZDQKLCPDWTDS-UHFFFAOYSA-N
rxn:4:205407:227413,COc1nc(C)c(-c2cnc(C3CCC3)cc2F)cc1[N+](=O)[O-],UVOROZNJXXGIBS-UHFFFAOYSA-N
rxn:4:205521:228216,Clc1nc(OC2CCC2)ncc1-c1cncc(C2CC2)c1Cl,RCBVBSDFVMLJEJ-UHFFFAOYSA-N
rxn:4:206044:227792,Fc1c(-c2cnc(OC3CCCC3)nc2)ccnc1C(F)(F)F,STCKLHFADKURGJ-UHFFFAOYSA-N
rxn:4:208339:223064,Fc1nc(C2CCNCC2)ccc1-c1cnc(S(F)(F)(F)(F)F)nc1,BGPKVUSVHQGYEK-UHFFFAOYSA-N
rxn:4:208378:225923,Fc1c(-c2cnc(OC3CCCC3)nc2Cl)ncn1C1CC1,NVPOLGBCYLBGPI-UHFFFAOYSA-N
rxn:4:226053:188744,COc1cc(-c2ccc(F)c(OC(F)(F)F)c2F)ccc1C=C[N+](=O)[O-],TZTTXQDDJJJUBY-UHFFFAOYSA-N
rxn:4:176463:223170,COc1cc(OC(F)F)ccc1-c1cnc(C2CCCNC2)nc1,KUGDTODXMKNGBX-UHFFFAOYSA-N
rxn:4:178752:223360,CNCc1cccc(-c2ccc(C(=O)C(F)(F)F)c(Cl)c2)c1F,RKKHASHBZAOODN-UHFFFAOYSA-N
rxn:4:179733:227325,CC(=O)c1cc(-c2ccc(OC(C)(C)C)nc2)cc(C(C)(F)F)c1,ZNCRBNGFFFKBEK-UHFFFAOYSA-N
rxn:4:185711:223312,FC(F)(F)CCOc1cccc(-c2ccc(C3CNC3)cc2)n1,FTBQVWLWRBEJQV-UHFFFAOYSA-N
rxn:4:186795:225835,Fc1ccc(-c2ncc(-c3cc(CN4CCCC4)cc(OC(F)(F)F)c3)cn2)cc1,KUCQGXDSGHFUBD-UHFFFAOYSA-N
rxn:4:188746:223215,O=C1CCc2ccc(-c3ccc(OCC4CC4(F)F)cn3)cc2N1,UQFRJSVPIGLCHU-UHFFFAOYSA-N
rxn:4:188746:223307,FC1(F)CC1COc1ccc(-c2ccc3c(c2)CCNC3)nc1,WMDYQQJVYLNKHY-UHFFFAOYSA-N
rxn:4:191376:225978,C#Cc1cc(-c2ccc(N3CCOCC3)nc2F)cc([N+](=O)[O-])c1,XEWYDVZFQLDWMT-UHFFFAOYSA-N
rxn:4:191778:226432,COc1c(F)cc([N+](=O)[O-])cc1-c1ccc(C2CCCC2)nc1F,JBHWKNJDYOOIDZ-UHFFFAOYSA-N
rxn:4:191834:226432,COc1c(-c2ccc(C3CCCC3)nc2F)cc([N+](=O)[O-])c(F)c1F,JWKAKXHFOLAREI-UHFFFAOYSA-N
rxn:4:192580:227321,COc1c(-c2cnc(OC3CCSC3)c(F)c2)cncc1C1CC1,RXTUMDLTTHQSGU-UHFFFAOYSA-N
rxn:4:192580:228109,CCc1cc(-c2cnc(OC3CCSC3)c(F)c2)cc(C#N)n1,MTFXISBUPCEYEH-UHFFFAOYSA-N
rxn:4:192580:228201,Fc1cc(-c2cnc(C3CCC3)nc2)cnc1OC1CCSC1,JMUSVOGQTOJKLB-UHFFFAOYSA-N
rxn:4:192580:228701,Fc1cc(-c2cnc(C3CC3)nc2)cnc1OC1CCSC1,DZCURMODPVJRMV-UHFFFAOYSA-N
rxn:4:194263:226572,COc1cc(-c2cnc(OC3CCCC3)nc2)c(OC)c2[nH]ccc12,HQXNGPKNLVOQSN-UHFFFAOYSA-N
rxn:4:195152:222998,Fc1cc(-c2cc(F)c(N=C=S)cc2F)cc(C2CCCNC2)c1,MSWOQLPQZRQKCH-UHFFFAOYSA-N
rxn:4:195317:222803,COc1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(Cl)n1,CJADKDUTLDGYCX-UHFFFAOYSA-N
rxn:4:195606:226438,Cc1c(Cl)cc(-c2cnc(C3CCCC3)cc2F)cc1[N+](=O)[O-],FPKAWCJQUMHLFO-UHFFFAOYSA-N
rxn:4:195643:227314,Cc1cc([N+](=O)[O-])cc(-c2ccc(CC(C)C)nc2F)c1F,RIDIIBLFDJTHRK-UHFFFAOYSA-N
rxn:4:195811:226572,COc1ncc(-c2cnc(OC3CCCC3)nc2)c(F)c1C,AKCWCGRMFHVKGB-UHFFFAOYSA-N
rxn:4:196009:226572,CC(=O)c1cc(C)nc(-c2cnc(OC3CCCC3)nc2)c1,LTZPKIXBJAMXKG-UHFFFAOYSA-N
rxn:4:196616:227899,CCC#Cc1cncc(-c2ccc(C3COCCO3)nc2F)c1,DQWOWOBOQHXDHD-UHFFFAOYSA-N
rxn:4:196810:222857,COc1cc(-c2ccc(-c3ccc(F)cc3C)nc2)cc(C2CCNCC2)c1,MKGJHLVXELRCRI-UHFFFAOYSA-N
rxn:4:196868:223311,Fc1nc(C2CCCCO2)ccc1-c1cccc(C2CNC2)c1,XLMAFUGLXLYDLE-UHFFFAOYSA-N
rxn:4:197447:226572,CC(=O)n1cc(-c2cnc(OC3CCCC3)nc2)c2ccc(F)cc21,LKECATMTHNAVDE-UHFFFAOYSA-N
rxn:4:198286:223000,Cc1nc(Cl)c(F)cc1-c1ccc(C2CCCNC2)c(F)c1,MGAUSXAJOJRBGX-UHFFFAOYSA-N
rxn:4:198288:222803,Cc1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cnc(F)c1Cl,CYTPGWOZBYPNBC-UHFFFAOYSA-N
rxn:4:198289:223004,Cc1c(Cl)ncc(-c2ccc(C3CCNCC3)c(F)c2)c1F,AYIKJFCPZHDORM-UHFFFAOYSA-N
rxn:4:199459:225316,CCOC(=O)Cc1cc(C#N)c(-c2cnc(-c3cccc(F)c3)nc2Cl)cc1[N+](=O)[O-],OVMAQDNQRKEKOE-UHFFFAOYSA-N
rxn:4:202951:226794,COc1cc([N+](=O)[O-])cc(-c2cnc(N3CCSCC3)nc2)c1C#N,RSIZPARTOLDGIE-UHFFFAOYSA-N
rxn:4:204990:226112,Cc1cc(OCC2CC2)ccc1-c1c(F)c(C#N)c(F)c(F)c1C#N,KQIZTVWJIGLUSH-UHFFFAOYSA-N
rxn:4:205024:226476,CCCCOc1ncc(-c2cc([N+](=O)[O-])ccc2C#N)cc1Cl,XSOXKSWMNVDHGU-UHFFFAOYSA-N
rxn:4:205037:222656,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(C(=O)NC2CCCCC2)c(F)c1,TUDMAXBPIZNOCN-UHFFFAOYSA-N
rxn:4:205689:228014,Clc1nc(OC2CCOC2)ncc1-c1cccc(C2CC2)c1Cl,HMILBWAZCQYSIE-UHFFFAOYSA-N
rxn:4:207531:222404,O=C1NC(=O)C(c2ccc(-c3ccc(-c4cn5cc(C(F)(F)F)ccc5n4)cc3)cc2)N1,PJOGRLRWMCHEGW-UHFFFAOYSA-N
rxn:4:210134:225217,COc1cc(-c2cnc(N3CCCC(C)C3)cc2F)cn2nccc12,RSRGUGNQCFCORW-UHFFFAOYSA-N
rxn:4:210171:225201,COc1cnc(-c2ccc(OC3CCCC3)c(F)c2F)c2[nH]ccc12,SMHOOBZFKBOOCG-UHFFFAOYSA-N
rxn:4:175672:223058,COc1cc(-c2cccc(OC(F)(F)F)c2)ccc1-c1cc(F)nc(C2CCCNC2)c1,NFENSMPWOGPIEN-UHFFFAOYSA-N
rxn:4:175844:222405,COC(=O)c1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)c(OC)c2)cc1,LZSRRVVQQRBXGN-UHFFFAOYSA-N
rxn:4:179392:228216,Clc1cc(-c2cncc(C3CC3)c2Cl)ccc1OC1COC1,MIUMDNQDAQZJCC-UHFFFAOYSA-N
rxn:4:179401:226446,COc1cc(C(C)=O)cc(-c2ccc(C3CCOC3)nc2C)c1Cl,OFJFKQOYSMHJQE-UHFFFAOYSA-N
rxn:4:179733:226323,CC(=O)c1cc(-c2ccc(OC3CCCC3)nc2)cc(C(C)(F)F)c1,KZKQYKXSGZZETB-UHFFFAOYSA-N
rxn:4:186264:228216,COc1cc(-c2cncc(C3CC3)c2Cl)cnc1OCC1CC1,BFPHDIGMWXSDQV-UHFFFAOYSA-N
rxn:4:188736:228716,COc1cc(OC)c([N+](=O)[O-])cc1-c1cnc(C#N)c(C)c1,VVQJMILUFYADIW-UHFFFAOYSA-N
rxn:4:188746:228716,Cc1cc(-c2ccc(OCC3CC3(F)F)cn2)cnc1C#N,AFUAZKUKQZKXGP-UHFFFAOYSA-N
rxn:4:189911:224390,Fc1cc(CCN2CCOCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,BHTZQGGGQWMQFZ-UHFFFAOYSA-N
rxn:4:191309:223200,Fc1nc(-c2ccc(C3CCNC3)cc2)ccc1OC(F)F,MDAMTMCTAWKKFA-UHFFFAOYSA-N
rxn:4:191615:223241,FC(F)(F)C(F)(F)c1ccc(-c2cncc(C3CCNC3)c2)cn1,UBQFESLUNCOOOQ-UHFFFAOYSA-N
rxn:4:192580:228218,Fc1cnc(C2CC2)cc1-c1cnc(OC2CCSC2)c(F)c1,ZGOQWSQJBPWZKD-UHFFFAOYSA-N
rxn:4:192580:228683,CCCc1ncc(-c2cnc(OC3CCSC3)c(F)c2)cn1,SMHDNGCQCDWMJW-UHFFFAOYSA-N
rxn:4:192580:228719,Cc1cnc(C#N)cc1-c1cnc(OC2CCSC2)c(F)c1,CBODUUADTBGVOA-UHFFFAOYSA-N
rxn:4:192580:228765,CCc1cc(F)c(-c2cnc(OC3CCSC3)c(F)c2)cn1,KQBPGMMJLYAWLP-UHFFFAOYSA-N
rxn:4:193129:225314,O=C(c1cccc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1F)N1CCC(F)(F)C1,PEUOVVCYJYJXBH-UHFFFAOYSA-N
rxn:4:195144:226572,Fc1cc(-c2cnc(OC3CCCC3)nc2)cnc1C(F)F,MNRMNQZOHRRRCF-UHFFFAOYSA-N
rxn:4:195621:225300,Cc1cc(F)c([N+](=O)[O-])cc1-c1ccc(OC2CCOCC2)nc1F,JJINYHQGZNGMJT-UHFFFAOYSA-N
rxn:4:195632:226327,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3(C#N)CC3)cc2Cl)c1Cl,IPSLQYHHDTUYSP-UHFFFAOYSA-N
rxn:4:195643:227344,Cc1cc([N+](=O)[O-])cc(-c2ccc(OC(C)C)c(F)c2)c1F,NBFMZTIIPPCKSW-UHFFFAOYSA-N
rxn:4:196285:227625,CC1(c2cncc(-c3cnc(C4CCCO4)nc3)c2)CC1(F)F,HDRJTPHMDGMTIA-UHFFFAOYSA-N
rxn:4:196560:226572,Cc1cc(C(C)C)ncc1-c1cnc(OC2CCCC2)nc1,PABCJVYLNKMQFS-UHFFFAOYSA-N
rxn:4:196671:228207,Fc1ncc(C2CC2)cc1-c1nccc(C2CCCC2)c1F,ZNIVRHNGTFZVRI-UHFFFAOYSA-N
rxn:4:202851:226155,CC(=O)c1cc(-c2cnc(OCC(F)F)nc2)cc(C2CC2)c1,GHAYYIRAEDCDAZ-UHFFFAOYSA-N
rxn:4:205011:226457,N#CCc1cc(-c2ccc(C3CCOC3)c(F)c2)c(F)cn1,IMURBCZRHPCYHP-UHFFFAOYSA-N
rxn:4:205036:226476,CCCCOc1ncc(-c2cc([N+](=O)[O-])c(F)cc2C#N)cc1Cl,RILZLZJPPYGPAM-UHFFFAOYSA-N
rxn:4:205037:222833,CC(C)CCC(=O)Nc1cccc(-c2cc([N+](=O)[O-])cc(F)c2C#N)c1,WAJLCQBJMBOILY-UHFFFAOYSA-N
rxn:4:205037:226189,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(C2CCCC2)c(F)c1,SYKQBDSMGHTUCA-UHFFFAOYSA-N
rxn:4:205647:228168,CCOc1ccc(-c2cnc(OC3COC3)nc2C)c(Cl)c1,IYEXCXYXGWGQNI-UHFFFAOYSA-N
rxn:4:206027:226320,N#CC1(c2ccc(F)c(-c3cnc(OC4CCCC4)cn3)c2)CC1,OGVKZIPWOMRGBN-UHFFFAOYSA-N
rxn:4:208038:225677,N#Cc1cc(Cl)ncc1-c1ccc(C2CCCCC2)nc1F,GPXJFBPKZSAOSX-UHFFFAOYSA-N
rxn:4:208162:225677,O=[N+]([O-])c1cnc(F)c(-c2ccc(C3CCCCC3)nc2F)c1,WMUNWWSHIPMHRL-UHFFFAOYSA-N
rxn:4:210254:225597,N#Cc1cc[n+]([O-])c2cc(-c3ccc(OC4CCCCC4)nc3)ccc12,PNBBPQIXUUEMIB-UHFFFAOYSA-N
rxn:4:211269:222803,Cc1nc(C)c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(Cl)n1,FUIQELYIADVZQX-UHFFFAOYSA-N
rxn:4:216438:225201,Cc1nc(C#N)cnc1-c1ccc(OC2CCCC2)c(F)c1F,RPAVRAGKDCKQSH-UHFFFAOYSA-N
rxn:4:217338:225145,N#Cc1cc(-c2cc([N+](=O)[O-])cc3[nH]ncc23)ccc1N1CCOCC1,UCKJBBIKODEYSK-UHFFFAOYSA-N
rxn:4:182109:222405,O=C1NC(=O)C(c2cccc(-c3ccc(C4CCC5(CC4)OCCO5)cc3)c2)N1,YYDPRQXRXSMSHX-UHFFFAOYSA-N
rxn:4:185754:223128,Fc1cc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)ccc1CNC1CC1,HPJFOBSXUPVKRF-UHFFFAOYSA-N
rxn:4:186977:224013,O=C1CCN(CCOc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)cc2F)CC1,HZGIQFLWFDQNAH-UHFFFAOYSA-N
rxn:4:188734:226432,COc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCC3)nc2F)c1OC,KXZPJVHLHMUSNI-UHFFFAOYSA-N
rxn:4:190367:224001,Cc1cc(CN(C)C2CCOCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)c(Cl)c1,MDLBRJBGILSEMN-UHFFFAOYSA-N
rxn:4:191230:222803,COC(=O)c1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)sn1,IWXFSQBMXVIUJJ-UHFFFAOYSA-N
rxn:4:191736:226432,Cc1cnc(-c2ccc(C3CCCC3)nc2F)cc1OC(F)F,DILUMXCIXWJIAJ-UHFFFAOYSA-N
rxn:4:191834:225852,COc1c(-c2cnc(C3CCCCC3)nc2Cl)cc([N+](=O)[O-])c(F)c1F,IZOAUSNKPWSMGP-UHFFFAOYSA-N
rxn:4:191834:228230,COc1c(-c2cnc(C3CC3)c(Cl)c2)cc([N+](=O)[O-])c(F)c1F,LDRDMPPENJDRBY-UHFFFAOYSA-N
rxn:4:192082:228207,Fc1ncc(C2CC2)cc1-c1cnc(OC2COC2)c(Cl)c1,JGIQVESIBWNLKG-UHFFFAOYSA-N
rxn:4:192580:228570,Fc1cc(-c2cncc(C3CC3)c2)cnc1OC1CCSC1,NQMVRJGJXPKFIJ-UHFFFAOYSA-N
rxn:4:192580:228766,CCc1ccc(-c2cnc(OC3CCSC3)c(F)c2)c(F)n1,XQKIZIFNMWNANU-UHFFFAOYSA-N
rxn:4:192812:222998,Fc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)cc(C2CCCNC2)c1,FSPIQYTWRZRIKT-UHFFFAOYSA-N
rxn:4:192843:226134,Cc1c(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc(C#N)cc1C1CC1,CQCRLWVYXPBSEO-UHFFFAOYSA-N
rxn:4:193345:224331,Fc1cc(CN2CCOCC2)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,LRVGJSLLLSFPLV-UHFFFAOYSA-N
rxn:4:194878:223002,Fc1cc(C2CCNCC2)ccc1-c1ncc(C(F)F)s1,TUBYBXPZMRWZOS-UHFFFAOYSA-N
rxn:4:194934:223002,C#Cc1nc(Cl)ccc1-c1ccc(C2CCNCC2)cc1F,SEQSCDAXSJJZEG-UHFFFAOYSA-N
rxn:4:194936:222999,C#Cc1ncc(-c2cc(Cl)cc(C3CCCNC3)c2)cc1Cl,QGSAKKDQBHBZQC-UHFFFAOYSA-N
rxn:4:195163:223007,O=[N+]([O-])c1c(-c2cc(F)cc(C3CCNCC3)c2)ccc(Cl)c1F,HLEWRHBLHBRRLN-UHFFFAOYSA-N
rxn:4:195820:227625,Fc1c(-c2cnc(C3CCCO3)nc2)cnc(Cl)c1C1CC1,IFPINQUGQMHOLV-UHFFFAOYSA-N
rxn:4:196285:226587,CC1(c2cncc(-c3cnc(OC4CCC4)cc3F)c2)CC1(F)F,KHDGFTLRXWEXIM-UHFFFAOYSA-N
rxn:4:196285:226794,CC1(c2cncc(-c3cnc(N4CCSCC4)nc3)c2)CC1(F)F,XGPKGPGRNLRQAE-UHFFFAOYSA-N
rxn:4:196285:227471,CCCOc1ncc(-c2cncc(C3(C)CC3(F)F)c2)cc1Cl,IGKAXRCDHASYFA-UHFFFAOYSA-N
rxn:4:196285:228327,COc1cc(-c2cncc(C3(C)CC3(F)F)c2)cnc1OC,XBYGOVHEJIGFSV-UHFFFAOYSA-N
rxn:4:198327:222925,Cc1cc(Cl)c(C)nc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,LGIKDFJLGZIXGM-UHFFFAOYSA-N
rxn:4:201287:228739,COc1cc(-c2cnc(OCC(C)(F)F)c(C#N)c2)c(C)cn1,JTDPRORSQNAARA-UHFFFAOYSA-N
rxn:4:201295:226340,N#Cc1cc(-c2ccc(OCC3CC3)nc2C#N)c(Cl)c(C2CC2)c1,GLOHMFQWFASGLQ-UHFFFAOYSA-N
rxn:4:202931:226125,CCOC(=O)c1cnc(-c2cc(COC)cc(C3CC3)c2)cn1,BSYVKZPDDMVAOS-UHFFFAOYSA-N
rxn:4:203146:226037,COc1c(C(F)(F)F)ccc(-c2cnc(OCC3CCC3)cn2)c1F,KMDVZNKOCYLHKN-UHFFFAOYSA-N
rxn:4:203146:228017,Clc1ccc(C2CC2)cc1-c1cnc(OCC2CCC2)cn1,PPYCWQZQUWJXNA-UHFFFAOYSA-N
rxn:4:205024:226084,N#Cc1ccc([N+](=O)[O-])cc1-c1ccc2c(c1)C(=O)CCCC2,ARJINLHLMQEYSL-UHFFFAOYSA-N
rxn:4:205037:225683,Cc1nc(C2CCCOC2)ccc1-c1cc([N+](=O)[O-])cc(F)c1C#N,UBCFZNPAOKENLC-UHFFFAOYSA-N
rxn:4:205037:227050,Cc1cc(-c2cc([N+](=O)[O-])cc(F)c2C#N)ccc1OC(C)C,WKWAVCYZMPXGAP-UHFFFAOYSA-N
rxn:4:205407:226432,COc1nc(C)c(-c2ccc(C3CCCC3)nc2F)cc1[N+](=O)[O-],MBIIEDSUFYLKSR-UHFFFAOYSA-N
rxn:4:205660:227628,Clc1nc(C2CCC2)ncc1-c1cnc(OC2CCSC2)nc1,IPDMBEWXCJSMPG-UHFFFAOYSA-N
rxn:4:205990:225871,O=C1C=CC(=O)N1c1cccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)c1,AZNPWRFPISYXQF-UHFFFAOYSA-N
rxn:4:206243:224014,O=C(c1cncc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)c1)N1CCC(F)(F)C1,OEAWNNMJTRRJSO-UHFFFAOYSA-N
rxn:4:209960:225336,O=C1C=c2cc([N+](=O)[O-])c(-c3ccc(COCC(F)(F)F)cc3F)cc2=N1,UEGHGFQOQWYEJR-UHFFFAOYSA-N
rxn:4:217340:225208,Cc1nc(N2CCCC(C)C2)ncc1-c1cc([N+](=O)[O-])cc2nc[nH]c12,XRLDGQXITVRVKQ-UHFFFAOYSA-N
rxn:4:217545:222771,Cc1c([N+](=O)[O-])cc(-c2ccc(F)c(C(=O)NC3CCCC3)c2)c2[nH]ncc12,UCLDIAAAHNYGGX-UHFFFAOYSA-N
rxn:4:224331:196634,Cc1ccc(N2C(=O)C=CC2=O)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,LYLBGGLATLIBJK-UHFFFAOYSA-N
rxn:4:173871:223377,COc1cc(OCC(F)(F)C(F)F)ccc1-c1cnc2c(c1)CC(=O)N2,ZSURCNSKDWWXSO-UHFFFAOYSA-N
rxn:4:181636:223200,Cc1cc(C(F)(F)F)c(C)cc1-c1ccc(C2CCNC2)cc1,VKCOMXSRZPWIHH-UHFFFAOYSA-N
rxn:4:181734:228294,CCCOc1ncc(-c2cc(F)cc(C3(C)CC3(F)F)c2)cn1,NUUVPFBUBKLAMN-UHFFFAOYSA-N
rxn:4:185741:223311,FC(F)(F)C(F)(F)COc1ccc(-c2cccc(C3CNC3)c2)cn1,BKORNIALTPAUEW-UHFFFAOYSA-N
rxn:4:186610:225835,CN(Cc1ccc(F)c(-c2cnc(-c3ccc(F)cc3)nc2)c1)C(=O)C1CC1,NDMHTLKHGPUSLN-UHFFFAOYSA-N
rxn:4:190685:224331,COC(=O)Cc1c[nH]c2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c(C)cc12,KARJXBMBAQWMKO-UHFFFAOYSA-N
rxn:4:191320:223200,Fc1cc(OC(F)(F)F)cnc1-c1ccc(C2CCNC2)cc1,YDXHIIBIPYFMSW-UHFFFAOYSA-N
rxn:4:191376:225802,C#Cc1cc(-c2ccc(OC3CCCC3)nc2F)cc([N+](=O)[O-])c1,MOSUYWDKAXSZGQ-UHFFFAOYSA-N
rxn:4:192050:222913,COC(=O)c1nc(C)ccc1-c1ccc(CNS(=O)(=O)C2CC2)cc1,MIWLAPVRZFFUAQ-UHFFFAOYSA-N
rxn:4:192580:225888,Cc1nc2cc(-c3cnc(OC4CCSC4)c(F)c3)c(F)c(F)c2n1C,UTYZGRDBXYQFTE-UHFFFAOYSA-N
rxn:4:192580:226459,Cn1cnc2cc(C#N)cc(-c3cnc(OC4CCSC4)c(F)c3)c21,RWUQNOBUDVEJIQ-UHFFFAOYSA-N
rxn:4:192580:228588,CC#Cc1cc(-c2cnc(OC3CCSC3)c(F)c2)ccn1,CIQUTVWMBWOAMS-UHFFFAOYSA-N
rxn:4:193285:226822,O=C(c1cc(F)c(F)c(-c2cnc(-c3cccs3)nc2Cl)c1)N1CCOCC1,QTMFYECRGXLHMK-UHFFFAOYSA-N
rxn:4:193285:226824,O=C(c1cc(F)c(F)c(-c2ccc(-c3nccs3)nc2F)c1)N1CCOCC1,ACNFNIREMMKOPT-UHFFFAOYSA-N
rxn:4:195062:225684,Cc1nc(C2CCOCC2)ccc1-c1ccc(N=C=S)cc1Cl,JBUUPNVQEASXAN-UHFFFAOYSA-N
rxn:4:195607:225677,Cc1cc(Cl)c([N+](=O)[O-])cc1-c1ccc(C2CCCCC2)nc1F,SSTXUOHIDYPZRZ-UHFFFAOYSA-N
rxn:4:196163:227625,Cc1ncc(-c2cnc(C3CCCO3)nc2)cc1C(C)(F)F,AJTHZGWFNPNDRD-UHFFFAOYSA-N
rxn:4:196285:227654,CC1(c2cncc(-c3ccc(C4OCCO4)nc3)c2)CC1(F)F,BOTMGZNGUNTFQD-UHFFFAOYSA-N
rxn:4:196285:227675,COc1cc(-c2cncc(C3(C)CC3(F)F)c2)c(F)c(F)c1C,OPUSNBQBTSYBKO-UHFFFAOYSA-N
rxn:4:196285:228304,CC(C)Oc1ncc(-c2cncc(C3(C)CC3(F)F)c2)cn1,LDXONBHJMNPXDI-UHFFFAOYSA-N
rxn:4:196665:227625,c1ncc(C2CCCC2)cc1-c1cnc(C2CCCO2)nc1,ZXMHAHITTDJJPC-UHFFFAOYSA-N
rxn:4:196845:226155,CC(=O)c1cc(-c2ccc(C3CCSCC3)nc2)cc(C2CC2)c1,MOANSSULZHPUKT-UHFFFAOYSA-N
rxn:4:198230:222803,Cc1cc(Cl)ncc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,XMMJMZGGTQKRSD-UHFFFAOYSA-N
rxn:4:201287:228110,CCc1cnc(C#N)cc1-c1cnc(OCC(C)(F)F)c(C#N)c1,LXLGQWHTRIQROE-UHFFFAOYSA-N
rxn:4:201816:225835,CN1CCN(C(=O)c2cc(OC(F)(F)F)cc(-c3cnc(-c4ccc(F)cc4)nc3)c2)CC1,ZUXKXPZYHRGFJJ-UHFFFAOYSA-N
rxn:4:202851:226325,CC(C)(C#N)c1ccc(-c2cnc(OCC(F)F)nc2)c(F)c1,ZQBLOMHYKWWKNH-UHFFFAOYSA-N
rxn:4:202963:226340,CCCOc1cnc(-c2cc(C#N)cc(C3CC3)c2Cl)cn1,NJKQULHFYBNYEH-UHFFFAOYSA-N
rxn:4:202978:226886,O=C([O-])[CH+]C=Cc1ncc(-c2cc(F)c(C(F)(F)F)c(F)c2)cn1,XXUIFUUWPYBYCG-UHFFFAOYSA-N
rxn:4:203006:226024,Fc1c(OCC(F)(F)F)cccc1-c1cnc(OCC2CC2)cn1,HYSPJHMUTNAVTP-UHFFFAOYSA-N
rxn:4:203162:229017,Cc1cnc(C)c(-c2cnc(OC3CCC3)c([N+](=O)[O-])c2)c1,ZVAZICQVVOQPIJ-UHFFFAOYSA-N
rxn:4:203242:224258,CC1CCCCN1C(=O)c1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)c(Cl)c1,UOOVZSBELCJXGI-UHFFFAOYSA-N
rxn:4:205036:227445,N#Cc1cc(F)c([N+](=O)[O-])cc1-c1cnc(Cl)c(C2CCC2)c1,NWAYCSNSPXAGOO-UHFFFAOYSA-N
rxn:4:205037:225688,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1cnc(C2CCCCC2)c(Cl)c1,GOJDMMYFIQDRGC-UHFFFAOYSA-N
rxn:4:205044:225674,N#Cc1cc([N+](=O)[O-])c(F)cc1-c1cnc(C2CCCCC2)cc1F,OXSITHBLUZBSCX-UHFFFAOYSA-N
rxn:4:205480:227491,CC(C)c1cc(-c2cnc(OC3CCC3)nc2)cc(C#N)n1,NCJJWGKXDSNCJG-UHFFFAOYSA-N
rxn:4:205660:228330,CCOc1cc(-c2cnc(OC3CCSC3)nc2)cnc1F,JILFMJGUMDGXPX-UHFFFAOYSA-N
rxn:4:209969:225978,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)nc2F)c2cc[nH]c2c1,FSFREXMROYYYMA-UHFFFAOYSA-N
rxn:4:211487:222803,FC(F)(F)c1cc(-c2ccn3ccnc3c2Cl)ccc1C1CCNC1,HBALVKOLAKOSPB-UHFFFAOYSA-N
rxn:4:217311:224977,N#Cc1cc(-c2cc([N+](=O)[O-])cc3cn[nH]c23)ccc1N1CCCCC1,LYSWETJEIKDREM-UHFFFAOYSA-N
rxn:4:225871:192841,O=C1C=CC(=O)N1c1cccc(-c2cc(Cl)c(-c3ccc(C(F)(F)F)cc3)cn2)c1,WJUOSTPEXOETDG-UHFFFAOYSA-N
rxn:4:176333:223239,C#CCOc1ccc(-c2cncc(C3CCCN3)c2)c(F)c1,RDQQFKNLAHDPIC-UHFFFAOYSA-N
rxn:4:178634:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(OC(F)(F)F)cc1,LYUNZKYTBLYOHT-UHFFFAOYSA-N
rxn:4:181734:226665,CC1(c2cc(F)cc(-c3cnc(C4CCCOC4)nc3)c2)CC1(F)F,CLCDOCCDBQAWRQ-UHFFFAOYSA-N
rxn:4:186311:224390,CN(C)CCOc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1,UXNJZPJHEPQOFO-UHFFFAOYSA-N
rxn:4:191232:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc([Se]C#N)cc1,KXCBCVOFXRLPOG-UHFFFAOYSA-N
rxn:4:191723:223200,Cc1cc(-c2ccc(C3CCNC3)cc2)cc(OC(F)F)n1,MUGDBGFVAQIDRI-UHFFFAOYSA-N
rxn:4:191773:225683,COc1c(F)cc(-c2ccc(C3CCCOC3)nc2C)cc1[N+](=O)[O-],MZAWPYSLNNVEFX-UHFFFAOYSA-N
rxn:4:191804:223200,COc1cc(-c2ccc(C3CCNC3)cc2)ncc1C(F)(F)F,BVINEXJQDHJFIC-UHFFFAOYSA-N
rxn:4:191834:223312,COc1c(-c2ccc(C3CNC3)cc2)cc([N+](=O)[O-])c(F)c1F,VHTVPTPTQPIPSK-UHFFFAOYSA-N
rxn:4:192580:228108,CCc1ncc(C#N)cc1-c1cnc(OC2CCSC2)c(F)c1,UZFMDHGSCMVAOD-UHFFFAOYSA-N
rxn:4:192580:228309,COc1cc(-c2cnc(OC3CCSC3)c(F)c2)cc(C#N)n1,GVGROAUSRXFFGY-UHFFFAOYSA-N
rxn:4:192580:228584,Fc1cc(-c2ccnc(C3CC3)c2)cnc1OC1CCSC1,YQSMIXXOHPSHCT-UHFFFAOYSA-N
rxn:4:192580:228727,COc1ncc(C)cc1-c1cnc(OC2CCSC2)c(F)c1,OWPRXMNJVSMADD-UHFFFAOYSA-N
rxn:4:192843:222633,O=C(NCCN1CCCC1)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1,YYOIIBACTKQJAN-UHFFFAOYSA-N
rxn:4:194937:222998,C#Cc1ncc(-c2cc(F)cc(C3CCCNC3)c2)cc1F,JVVHQVZVRIWGPP-UHFFFAOYSA-N
rxn:4:195172:226719,CCOC(=O)c1cnc(Cl)c(-c2cc(F)c(Cl)c([N+](=O)[O-])c2)c1,IFXBOLHEHVUKTB-UHFFFAOYSA-N
rxn:4:195541:226572,Cc1cc(N=C=S)ccc1-c1cnc(OC2CCCC2)nc1,XPJXELCKXHWNEO-UHFFFAOYSA-N
rxn:4:195810:226587,Fc1cc(OC2CCC2)ncc1-c1ccnc(C2CC2)c1F,TYDONJIHOAAGAT-UHFFFAOYSA-N
rxn:4:195811:226587,COc1ncc(-c2cnc(OC3CCC3)cc2F)c(F)c1C,BAEXFOQYXUOSGP-UHFFFAOYSA-N
rxn:4:195820:226587,Fc1cc(OC2CCC2)ncc1-c1cnc(Cl)c(C2CC2)c1F,ZCDCJUOZCAKVBF-UHFFFAOYSA-N
rxn:4:195862:226587,Fc1cc(OC2CCC2)ncc1-c1cncc(C2CC2(F)F)c1,JNDXZBYJMXOGOR-UHFFFAOYSA-N
rxn:4:196237:226897,FC(F)(F)COc1ncc(-c2cncc(C3CCC3)c2)cn1,NLSBKOKEHQIKSU-UHFFFAOYSA-N
rxn:4:196285:227278,CC1(c2cncc(-c3ccc(C4(C#N)CC4)nc3)c2)CC1(F)F,KYRKRKJRWPXQOV-UHFFFAOYSA-N
rxn:4:196285:228136,CC1(c2cncc(-c3ccc(OC4CC4)nc3)c2)CC1(F)F,VGUCSAQJNKKLDL-UHFFFAOYSA-N
rxn:4:196826:223311,c1cc(-c2ccc(C3CCCCO3)cn2)cc(C2CNC2)c1,UPDLHQNPGUAKPG-UHFFFAOYSA-N
rxn:4:197480:227625,c1cc(C23CC(C2)C3)cc(-c2cnc(C3CCCO3)nc2)n1,LYVOTCVTNLSENF-UHFFFAOYSA-N
rxn:4:198289:224778,Cc1c(Cl)ncc(-c2c(F)cc(OC3CCOCC3)cc2F)c1F,UXOSWQITBDVXOZ-UHFFFAOYSA-N
rxn:4:201287:228139,COc1cc(C#N)cc(-c2cnc(OCC(C)(F)F)c(C#N)c2)c1,XJXDTGPGNNUXMD-UHFFFAOYSA-N
rxn:4:201287:228686,CCOc1cc(-c2cnc(OCC(C)(F)F)c(C#N)c2)ccn1,UGCMQJYZRRSTRB-UHFFFAOYSA-N
rxn:4:202065:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cc(OC)c(CN4CCN(C)CC4)c(OC)c3)cc2)CC1,JVUJRBFFDKCYKY-RQNOJGIXSA-N
rxn:4:205218:225674,COc1ncc(-c2cnc(C3CCCCC3)cc2F)nc1OC,AWHNZFLWJFJRKH-UHFFFAOYSA-N
rxn:4:205264:226331,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3(C#N)CC3)cc2F)c1C#N,UJFIGBJXRRTAQM-UHFFFAOYSA-N
rxn:4:205660:227962,Cc1cc(-c2cnc(OC3CCSC3)nc2)cc(C2CC2)n1,HIIAHICACMDLOT-UHFFFAOYSA-N
rxn:4:205660:228226,Cc1c(Cl)cc(C#N)cc1-c1cnc(OC2CCSC2)nc1,NLDUWDUQOUDQEQ-UHFFFAOYSA-N
rxn:4:205689:227980,Fc1cc(C2CC2)ccc1-c1cnc(OC2CCOC2)nc1Cl,DKHANOYGLCLSRM-UHFFFAOYSA-N
rxn:4:206243:225239,O=C(c1cncc(-c2ccc(-c3ccccc3F)nc2F)c1)N1CCC(F)(F)C1,SIWDEPZISPLNKF-UHFFFAOYSA-N
rxn:4:208049:225191,N#Cc1cc(Cl)c(-c2cnc(OC3CCCCC3)cc2F)cn1,CROXYHATYBCQNL-UHFFFAOYSA-N
rxn:4:208105:222480,Cc1cccc(NC(=O)c2cc(-c3cnc(F)c(F)c3C#N)ccc2F)c1C,NVBPKGWFSQVPBV-UHFFFAOYSA-N
rxn:4:208261:223001,C#Cc1ncc(-c2cc(C3CCCNC3)ccc2F)c(C)n1,CIDGBYBOEGFKKP-UHFFFAOYSA-N
rxn:4:209274:225923,Clc1nc(OC2CCCC2)ncc1-c1ncc(C2CCCC2)[nH]1,YPFYXUDRELVOGU-UHFFFAOYSA-N
rxn:4:209564:227794,O=C1CCOC(c2ncc(-c3cc([N+](=O)[O-])cc(Cl)c3F)cn2)C1,VLTVVOHHAIAERK-UHFFFAOYSA-N
rxn:4:177019:223199,Fc1cc(OCC2CC2)ccc1-c1cccc(C2CCNC2)c1,KMAVBMUASUTQDX-UHFFFAOYSA-N
rxn:4:179099:223360,CNCc1cccc(-c2ccc(C(F)(F)F)cc2OC)c1F,CELKBASNQUVCFO-UHFFFAOYSA-N
rxn:4:181974:222807,Cc1c(F)cccc1-c1ccc(-c2cc(C(=O)NC3CC3)cc([N+](=O)[O-])c2)cc1,SBWHWRLKBQZKIX-UHFFFAOYSA-N
rxn:4:186750:226816,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3ccoc3)nc2Cl)c1)N1CCC(F)(F)C1,BDHHQQXBRXLDMY-UHFFFAOYSA-N
rxn:4:188746:226340,N#Cc1cc(-c2ccc(OCC3CC3(F)F)cn2)c(Cl)c(C2CC2)c1,NODHRDUXNIOSGV-UHFFFAOYSA-N
rxn:4:188746:228259,COc1cc(C)cc(-c2ccc(OCC3CC3(F)F)cn2)c1F,BWWXREOENSRQTH-UHFFFAOYSA-N
rxn:4:192111:228201,N#Cc1cc(-c2cnc(C3CCC3)nc2)cc(C2CC2(F)F)c1,ZAWBYNHRUJIGPO-UHFFFAOYSA-N
rxn:4:192547:228216,Clc1c(-c2ccc(OC3CCOC3)nc2)cncc1C1CC1,VSHWNDOLTSDDKK-UHFFFAOYSA-N
rxn:4:192580:226851,COc1cc(-c2cnc(OC3CCSC3)c(F)c2)c(C(F)(F)F)cn1,FPEYASGZFXXLIH-UHFFFAOYSA-N
rxn:4:192580:227033,N#Cc1cc(-c2cnc(OC3CCSC3)c(F)c2)ccc1C1CC1,GKZSBBOYJFZMMD-UHFFFAOYSA-N
rxn:4:192580:227899,CCC#Cc1cncc(-c2cnc(OC3CCSC3)c(F)c2)c1,VAQLQISYYIIVSR-UHFFFAOYSA-N
rxn:4:192580:228377,Cc1cc(-c2cnc(OC3CCSC3)c(F)c2)cc([N+](=O)[O-])c1,GOLFKUNWKOGBOE-UHFFFAOYSA-N
rxn:4:192739:224012,N#CC1(c2cccc(-c3cnc(-c4ccccc4C(F)(F)F)nc3Cl)c2)CCOC1,QRBPIJZYEXEIGI-UHFFFAOYSA-N
rxn:4:195093:222803,O=[N+]([O-])c1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(F)c1,GWMDOHVMJQXEOL-UHFFFAOYSA-N
rxn:4:195122:223004,Fc1cnc(-c2ccc(C3CCNCC3)c(F)c2)cc1C(F)F,YRKKUYRJDDJILS-UHFFFAOYSA-N
rxn:4:195152:223200,Fc1cc(-c2ccc(C3CCNC3)cc2)c(F)cc1N=C=S,ARAWBRCYJPPSRN-UHFFFAOYSA-N
rxn:4:195161:225601,N#CC1(c2ccc(-c3cc([N+](=O)[O-])cc(Cl)c3F)c(F)c2)CCC1,RJCIBKOXXXPZFS-UHFFFAOYSA-N
rxn:4:195161:227413,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cnc(C3CCC3)cc2F)c1,KTSLXEKOZHZYLS-UHFFFAOYSA-N
rxn:4:195186:226438,O=[N+]([O-])c1cc(F)c(F)c(-c2cnc(C3CCCC3)cc2F)c1,AFOBMLSHLGVIEX-UHFFFAOYSA-N
rxn:4:195573:222925,FC(F)(F)c1cc(-c2csc(C3OCCO3)n2)ccc1C1CNC1,CAKJIXUHMIWYKA-UHFFFAOYSA-N
rxn:4:195600:227497,Cc1cc(N=C=S)c(F)cc1-c1cnc(OC(C)C)nc1C,DVLYINHVSACLLV-UHFFFAOYSA-N
rxn:4:196020:226587,Fc1cc(OC2CCC2)ncc1-c1cncc(C2COC2)c1,BMSKISGPHPDRIZ-UHFFFAOYSA-N
rxn:4:196163:227626,Cc1ncc(-c2cnc(C3CCOC3)nc2)cc1C(C)(F)F,XTLOXCYAUWSSKW-UHFFFAOYSA-N
rxn:4:196227:225923,Cc1c(-c2cnc(OC3CCCC3)nc2Cl)cncc1C1CC1,IKJDEPYMERMSCN-UHFFFAOYSA-N
rxn:4:196235:226587,Cc1nc(C2CC2)ccc1-c1cnc(OC2CCC2)cc1F,AFHWZYUIPMHNFK-UHFFFAOYSA-N
rxn:4:196285:228314,CCOc1ncc(-c2cncc(C3(C)CC3(F)F)c2)cc1Cl,CHYWVMGTPYVLPI-UHFFFAOYSA-N
rxn:4:196285:228357,COc1nc(C)c(-c2cncc(C3(C)CC3(F)F)c2)c(C)n1,AOKVDARUMKSHOW-UHFFFAOYSA-N
rxn:4:196826:226155,CC(=O)c1cc(-c2ccc(C3CCCCO3)cn2)cc(C2CC2)c1,RYOKMQQGZIBUCZ-UHFFFAOYSA-N
rxn:4:202851:226238,CCCOc1ccc(-c2cnc(OCC(F)F)nc2)cc1C#N,CRYSRPYXEOSMHW-UHFFFAOYSA-N
rxn:4:203190:228464,FC(F)Oc1cncc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,XHIXQXRJNLLEES-UHFFFAOYSA-N
rxn:4:205010:226432,N#CCc1cc(-c2ccc(C3CCCC3)nc2F)cnc1F,FIEMAVKTNNAGJZ-UHFFFAOYSA-N
rxn:4:205350:226025,N#Cc1c(-c2cnc(OC3CCOC3)nc2Cl)cncc1C1CC1,NXHYIWPHVDEKPK-UHFFFAOYSA-N
rxn:4:205689:227988,Fc1c(-c2cnc(OC3CCOC3)nc2Cl)cccc1C1CC1,PGIDMVRHQPDMKV-UHFFFAOYSA-N
rxn:4:206044:227628,Clc1nc(C2CCC2)ncc1-c1cnc(OC2CCCC2)nc1,XBTUPCGOFSPQJU-UHFFFAOYSA-N
rxn:4:206166:228216,Clc1c(-c2cnc(OC3CCOCC3)cn2)cncc1C1CC1,XEKVDJXPKITWJY-UHFFFAOYSA-N
rxn:4:208240:225320,O=[N+]([O-])c1cc[n+]([O-])c(-c2ccc(N3CCOCC3)c(F)c2F)c1,OZUVPBXNUMJUOD-UHFFFAOYSA-N
rxn:4:214082:223879,CCCc1ccc(-c2ccc(-c3ccc(CN4CCN(C(C)C)CC4)c(N4CCOCC4)c3)c(F)c2F)cc1,FYGADPPZIRFENE-UHFFFAOYSA-N
rxn:4:215320:225191,N#Cc1ncc([N+](=O)[O-])cc1-c1cnc(OC2CCCCC2)cc1F,GXKICSVUNDLSNK-UHFFFAOYSA-N
rxn:4:217545:226600,CCOc1c(F)c(C)cc(-c2cc([N+](=O)[O-])c(C)c3cn[nH]c23)c1F,DTNIXZPMPXVASX-UHFFFAOYSA-N
rxn:4:176473:223312,CSc1cc(OC(F)F)ccc1-c1ccc(C2CNC2)cc1,CYXDTBFLFVDXKE-UHFFFAOYSA-N
rxn:4:176488:223312,O=C(CC(F)(F)F)c1ccc(-c2ccc(C3CNC3)cc2)cc1,KNSJWVNIYTXLLS-UHFFFAOYSA-N
rxn:4:178748:223306,FC(F)(F)C#Cc1ccc(-c2ccc3c(c2)CNCC3)cc1,OYJXTQVGTOBGFG-UHFFFAOYSA-N
rxn:4:179401:225881,COc1cc(C(C)=O)cc(-c2ccc(C3CCOCC3)nc2F)c1Cl,WHTYJBJXFIPFRD-UHFFFAOYSA-N
rxn:4:180080:223312,c1cc(-c2ccc(C3CNC3)cc2)ccc1OC1CCCC1,KSSJWWWJJKUYCT-UHFFFAOYSA-N
rxn:4:181734:222589,CC1(c2cc(F)cc(-c3ccc(OCCN4CCC(O)CC4)c(Cl)c3)c2)CC1(F)F,JHQWEZDKJBFWRN-UHFFFAOYSA-N
rxn:4:181800:223097,CNC(=O)c1cc(-c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)cc([N+](=O)[O-])c1,HLVAUKSUDZWBDI-UHFFFAOYSA-N
rxn:4:188170:226679,O=[N+]([O-])c1cc(OC(F)F)c(F)c(-c2cnc(N3CCCC3)cc2F)c1,KUYDZTPRPHEFPW-UHFFFAOYSA-N
rxn:4:188178:225683,Cc1nc(C2CCCOC2)ccc1-c1cc(OC(F)F)cc([N+](=O)[O-])c1F,DKISMGLPEYECJB-UHFFFAOYSA-N
rxn:4:188744:226884,COc1cc(-c2c(F)cc(C(F)(F)F)cc2F)ccc1C=C[N+](=O)[O-],WDAAASFPZVCUQA-UHFFFAOYSA-N
rxn:4:188746:223142,FC1(F)CC1COc1ccc(-c2ccc(C3CCCNC3)nc2)nc1,PZWLCSHXWMOPJK-UHFFFAOYSA-N
rxn:4:191599:226508,COc1c(C#N)cc(F)c(F)c1-c1ccc(OCC2CC2)nc1F,VMRIKWBROKJZBM-UHFFFAOYSA-N
rxn:4:191773:228216,COc1c(F)cc(-c2cncc(C3CC3)c2Cl)cc1[N+](=O)[O-],LALOAJLFZOHEEZ-UHFFFAOYSA-N
rxn:4:191834:226509,COc1c(-c2ccc(OCC(C)C)nc2F)cc([N+](=O)[O-])c(F)c1F,RMIZSWNJSRNNNR-UHFFFAOYSA-N
rxn:4:191834:227026,COc1c(-c2ccc(C#N)c(C3CC3)c2)cc([N+](=O)[O-])c(F)c1F,MLLOAUANWYPNNL-UHFFFAOYSA-N
rxn:4:192580:228326,COc1cc(-c2cnc(OC3CCSC3)c(F)c2)cc(OC)n1,SXYFEHYTKLYDNF-UHFFFAOYSA-N
rxn:4:192580:228327,COc1cc(-c2cnc(OC3CCSC3)c(F)c2)cnc1OC,NZIYMWFAEPFQKX-UHFFFAOYSA-N
rxn:4:192876:228216,COc1cc(-c2cncc(C3CC3)c2Cl)cnc1C1CCC1,DOIQMYSGAQAWII-UHFFFAOYSA-N
rxn:4:193103:225336,CC(=O)c1cccc(-c2ccc(-c3ccc(COCC(F)(F)F)cc3F)nc2)c1,LTCVEFJKNLNHEU-UHFFFAOYSA-N
rxn:4:193271:224390,O=C(c1cc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F)N1CCOCC1,SSHCBFCHELUUHU-UHFFFAOYSA-N
rxn:4:195252:223200,Fc1cc(C(F)(F)F)nc(F)c1-c1ccc(C2CCNC2)cc1,KMVPJUWZZUIXCS-UHFFFAOYSA-N
rxn:4:195443:226572,CC(=O)c1cc(-c2cnc(OC3CCCC3)nc2)cc(F)n1,CXSVXOKEYJXPKR-UHFFFAOYSA-N
rxn:4:195820:227426,Fc1c(-c2ccc(C3CCCO3)nc2)cnc(Cl)c1C1CC1,IQEIATYGTMPMOD-UHFFFAOYSA-N
rxn:4:196245:226587,Fc1cc(OC2CCC2)ncc1-c1nccc(C2CCC2)c1F,SWEWSLNPYLFRFW-UHFFFAOYSA-N
rxn:4:196285:227596,CC1(c2cncc(-c3cnc(N4CCCC4)nc3)c2)CC1(F)F,QABUXLAWNKNBIB-UHFFFAOYSA-N
rxn:4:196285:228308,CCOc1ncc(-c2cncc(C3(C)CC3(F)F)c2)c(C)n1,RXCIONKBHPWERP-UHFFFAOYSA-N
rxn:4:196285:228323,CCOc1nccc(-c2cncc(C3(C)CC3(F)F)c2)c1F,QRLSEYBMAKJFMS-UHFFFAOYSA-N
rxn:4:196285:228326,COc1cc(-c2cncc(C3(C)CC3(F)F)c2)cc(OC)n1,CYNAGLUAESHSET-UHFFFAOYSA-N
rxn:4:196290:226572,CC1(c2ccnc(-c3cnc(OC4CCCC4)nc3)c2)CC1(F)F,OWTDEHOWIGKJKF-UHFFFAOYSA-N
rxn:4:198645:222803,FC(F)(F)c1cc(-c2cnc3cc(Cl)ccc3c2)ccc1C1CCNC1,WWDIHHMNJRKGEF-UHFFFAOYSA-N
rxn:4:202965:226336,CCCOc1ccc(-c2cc(C#N)c(C3CC3)cc2Cl)nn1,LWONQDAQAMBVQY-UHFFFAOYSA-N
rxn:4:205264:224001,Cc1cc([N+](=O)[O-])cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)c(Cl)c2)c1C#N,VJOWYFYPHPNCLW-UHFFFAOYSA-N
rxn:4:205264:225982,Cc1cc([N+](=O)[O-])cc(-c2cnc(N3CCOCC3)cc2F)c1C#N,GKTNLDMBHFIFPL-UHFFFAOYSA-N
rxn:4:208261:225601,C#Cc1ncc(-c2ccc(C3(C#N)CCC3)cc2F)c(C)n1,VIUUPIQKEUAMSM-UHFFFAOYSA-N
rxn:4:211469:222803,FC(F)(F)c1cc(-c2ccc3nc(Cl)cn3c2)ccc1C1CCNC1,ZAGUXGZNKCPDKL-UHFFFAOYSA-N
rxn:4:222389:174271,CCOc1c(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)ccc(OCc2ccccc2)c1F,MYQSOFHGHYHBMD-UHFFFAOYSA-N
rxn:4:224331:196637,Cc1cc(N2C(=O)C=CC2=O)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,IQFAKRDNTACQAL-UHFFFAOYSA-N
rxn:4:176512:223280,FC(=CC(F)(F)F)Oc1ccc(-c2cnc(C3CCNC3)nc2)cc1,HZKHTKGYMWTUBQ-UHFFFAOYSA-N
rxn:4:178735:223240,O=C(c1ccc(-c2ccc(C3CCNC3)nc2)c(Cl)c1)C(F)F,PHRBITWLVKTVIQ-UHFFFAOYSA-N
rxn:4:180150:222405,COc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2Cl)cc1,KXTMBKDYGIPRRU-UHFFFAOYSA-N
rxn:4:183319:223240,c1cc(C2CCNC2)ncc1-c1ccc2c(c1)C1CCC2C1,MCQOJAXIRRWFNH-UHFFFAOYSA-N
rxn:4:186543:224013,O=C(ON1C(=O)CCC1=O)c1ccc(C(F)(F)F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,OJAUHOCEIXKMII-UHFFFAOYSA-N
rxn:4:187072:225316,CCOc1cc(C(=O)N2CCOCC2)ccc1-c1cnc(-c2cccc(F)c2)nc1Cl,SZUSZCWGNHCVBR-UHFFFAOYSA-N
rxn:4:188746:223242,FC1(F)CC1COc1ccc(-c2ccnc(C3CCNC3)c2)nc1,BHAKAKOEDMUWAW-UHFFFAOYSA-N
rxn:4:189071:227682,N#Cc1cc(-c2ccc(OCC3CCC3)nc2)cc([N+](=O)[O-])c1,SIZNQQLFVYFPFF-UHFFFAOYSA-N
rxn:4:189785:225837,COc1c(-c2cnc(-c3ccc(Cl)cc3)nc2)cc([N+](=O)[O-])cc1C(C)(C)C,WQVXOAOWHZXNID-UHFFFAOYSA-N
rxn:4:191772:228216,COc1cc(Cl)c([N+](=O)[O-])cc1-c1cncc(C2CC2)c1Cl,TZUIFLDQFNPCNG-UHFFFAOYSA-N
rxn:4:192547:228232,Clc1ncc(-c2ccc(OC3CCOC3)nc2)cc1C1CC1,OELMVISVGWESMM-UHFFFAOYSA-N
rxn:4:192580:228882,COc1ncc(-c2cnc(OC3CCSC3)c(F)c2)c(C)n1,IZLQPSBLELNUHJ-UHFFFAOYSA-N
rxn:4:192585:228714,Cc1cc(C#N)ncc1-c1ccc(F)c(C2(C#N)CCC2)c1,QVFJVLYKVPMXRS-UHFFFAOYSA-N
rxn:4:192586:228761,COc1cc(-c2ccc(C3(C#N)CCC3)c(F)c2)cnc1C,SVPGVFKAFUJGRO-UHFFFAOYSA-N
rxn:4:192847:228216,Clc1c(-c2ccc(OC3CCCC3)cn2)cncc1C1CC1,BBMHFFBKKPGBGR-UHFFFAOYSA-N
rxn:4:192962:223001,COc1ccccc1-c1ccc(-c2cc(C3CCCNC3)ccc2F)c(F)n1,PZLQPBUCBQHGIE-UHFFFAOYSA-N
rxn:4:194937:223005,C#Cc1ncc(-c2ccc(C3CCNCC3)c(Cl)c2)cc1F,UCWQNMTVLUYOOS-UHFFFAOYSA-N
rxn:4:195000:223002,N#Cc1ccc(-c2ccc(C3CCNCC3)cc2F)c(F)c1F,RSGQYCODVDCPFM-UHFFFAOYSA-N
rxn:4:195068:225683,Cc1nc(C2CCCOC2)ccc1-c1ccc(N=C=S)c(F)c1,UFZSZYRVXPPRJS-UHFFFAOYSA-N
rxn:4:195124:225723,CN(C)CCOc1ccc(-c2ccc(C(F)F)c(F)n2)cc1Cl,BKDJLIKNTHJYLM-UHFFFAOYSA-N
rxn:4:195128:225723,CN(C)CCOc1ccc(-c2cnc(F)c(C(F)F)c2)cc1Cl,ROXSAHXGRUWVAO-UHFFFAOYSA-N
rxn:4:195151:223127,Fc1cc(CNC2CC2)ccc1-c1ccc(N=C=S)c(F)c1F,DZYDAYWFBLBWMT-UHFFFAOYSA-N
rxn:4:195388:223200,[O-][n+]1cc(C(F)(F)F)ccc1-c1ccc(C2CCNC2)cc1,FBQCEAZIEOTJCV-UHFFFAOYSA-N
rxn:4:195632:226466,Cc1cc([N+](=O)[O-])cc(-c2ccc3c(c2)OCC(=O)N3C)c1Cl,GCPGLAVONWLCPL-UHFFFAOYSA-N
rxn:4:195820:227458,CN1CCOc2cc(-c3cnc(Cl)c(C4CC4)c3F)cnc21,MMRDWGQWCFQOFF-UHFFFAOYSA-N
rxn:4:195820:227626,Fc1c(-c2cnc(C3CCOC3)nc2)cnc(Cl)c1C1CC1,MHULSBGIRWMEGK-UHFFFAOYSA-N
rxn:4:196246:226587,Fc1cc(OC2CCC2)ncc1-c1ccnc(C2CCC2)c1F,HJINSIFHFVOAMH-UHFFFAOYSA-N
rxn:4:196816:223311,c1cc(-c2ccc(C3CCOCC3)cn2)cc(C2CNC2)c1,SOWJDALCZFDAGZ-UHFFFAOYSA-N
rxn:4:196853:223311,c1cc(-c2ccc(C3CCCOC3)nc2)cc(C2CNC2)c1,OSPVDMOJPAWPHW-UHFFFAOYSA-N
rxn:4:196866:228837,Cc1ccc(-c2ccc(C3CCCOC3)nc2F)c(F)c1Cl,MFCBSBVLHJCURE-UHFFFAOYSA-N
rxn:4:196868:223386,O/N=C/c1ccc(Cl)c(-c2ccc(C3CCCCO3)nc2F)c1,ZOGXHPBTHFLHTO-KEBDBYFISA-N
rxn:4:197135:227426,c1cc(C2CCCO2)ncc1-c1cnc(C23CC(C2)C3)s1,QUBUXZWIKDYPLF-UHFFFAOYSA-N
rxn:4:201287:228230,CC(F)(F)COc1ncc(-c2cnc(C3CC3)c(Cl)c2)cc1C#N,SVHDUANSCFJRCV-UHFFFAOYSA-N
rxn:4:201287:228728,COc1ncc(-c2cnc(OCC(C)(F)F)c(C#N)c2)cc1C,YRGKHCOZRXURPD-UHFFFAOYSA-N
rxn:4:201290:226337,CCCCOc1cnc(-c2cc(C3CC3)cc(C#N)c2Cl)cn1,IHIUSIJICYEHFS-UHFFFAOYSA-N
rxn:4:205122:226508,COc1cc(C#N)c(-c2ccc(OCC3CC3)nc2F)cn1,MOYXTEMLCZFLBK-UHFFFAOYSA-N
rxn:4:205878:226155,CC(=O)c1cc(-c2ccc(N3CC(CF)C3)nc2)cc(C2CC2)c1,NQJDYCFFNPERDB-UHFFFAOYSA-N
rxn:4:211188:222803,Cn1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c1Cl,SDHVMVHPEWMPBV-UHFFFAOYSA-N
rxn:4:214082:223847,CCCCCC1CCC(c2ccc(-c3ccc(CN4CCN(C(C)C)CC4)c(N4CCOCC4)c3)cc2)CC1,AMWCJXJDVMJPQS-UHFFFAOYSA-N
rxn:4:217592:225674,Fc1cc(C2CCCCC2)ncc1-c1cnc2c(C3CC3)cnn2c1,HNMUIUAAKHBXNN-UHFFFAOYSA-N
rxn:4:176366:223241,FC(F)(F)CSc1ccc(-c2cncc(C3CCNC3)c2)cc1,BKSXAISUTKTRGF-UHFFFAOYSA-N
rxn:4:176367:223241,FCC(F)(F)Oc1ccc(-c2cncc(C3CCNC3)c2)cc1,YZGPDZYCBNKOOE-UHFFFAOYSA-N
rxn:4:176408:223200,Fc1c(OCC(F)F)ccc(-c2ccc(C3CCNC3)cc2)c1F,LUAJFIPZHRAKGQ-UHFFFAOYSA-N
rxn:4:181494:223240,Fc1cc(-c2ccc(C3CCNC3)nc2)cc(C2CC2(F)F)c1,BLUVLOGWVZPRMH-UHFFFAOYSA-N
rxn:4:182104:222405,O=C1NC(=O)C(c2cccc(-c3ccc(C4=CCC5(CC4)OCCO5)cc3)c2)N1,RYWRQYLXBUXCCD-UHFFFAOYSA-N
rxn:4:183508:224390,CCOC(=O)Cc1cc(C#N)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C(F)F,AUDARTWRNYKADO-UHFFFAOYSA-N
rxn:4:191310:222998,Fc1cc(-c2cnc(OC(F)F)c(F)c2)cc(C2CCCNC2)c1,NQKFJFYBDGJMIW-UHFFFAOYSA-N
rxn:4:192034:225677,COC(=O)c1cc(-c2ccc(C3CCCCC3)nc2F)cnc1C,WWXFEEZXUAFBTN-UHFFFAOYSA-N
rxn:4:192580:227283,N#Cc1cc(-c2cnc(OC3CCSC3)c(F)c2)cc(C2CC2)n1,KSOSVKSIHWOBFO-UHFFFAOYSA-N
rxn:4:192580:228382,COc1nc(C)c(Cl)cc1-c1cnc(OC2CCSC2)c(F)c1,AYCOELPHIPKZJO-UHFFFAOYSA-N
rxn:4:193345:222857,COc1cc(-c2cc(F)cc(CN3CCOCC3)c2)cc(C2CCNCC2)c1,BKCDYDMMOMPGDO-UHFFFAOYSA-N
rxn:4:194936:222886,C#Cc1ncc(-c2ccc(N3CCNCC3)cc2C#N)cc1Cl,LIFLVNHKXSCRQN-UHFFFAOYSA-N
rxn:4:194938:223005,FC(F)(F)c1ccc(-c2ccc(C3CCNCC3)c(Cl)c2)[nH]1,XVMWGRLDBJUPKT-UHFFFAOYSA-N
rxn:4:195128:225724,CN(C)CCOc1ccc(-c2cnc(F)c(C(F)F)c2)cc1F,BBFAHDDLUHXNNS-UHFFFAOYSA-N
rxn:4:195152:222985,Cc1nc(C2CCCNC2)ccc1-c1cc(F)c(N=C=S)cc1F,KUHLXQAIXQVAHI-UHFFFAOYSA-N
rxn:4:195152:226040,Cc1c(-c2cc(F)c(N=C=S)cc2F)cc([N+](=O)[O-])cc1[N+](=O)[O-],VQVMYSFMMGNSHP-UHFFFAOYSA-N
rxn:4:195316:222915,COc1nc(Cl)ccc1-c1ccc(C(=O)NC2=NCCS2)cc1,UPXMGQMHOQHVKT-UHFFFAOYSA-N
rxn:4:196163:226665,Cc1ncc(-c2cnc(C3CCCOC3)nc2)cc1C(C)(F)F,JELQLJVKWNLCTF-UHFFFAOYSA-N
rxn:4:196245:225923,Fc1c(C2CCC2)ccnc1-c1cnc(OC2CCCC2)nc1Cl,BIXSAIWYQBFUHQ-UHFFFAOYSA-N
rxn:4:196285:228230,CC1(c2cncc(-c3cnc(C4CC4)c(Cl)c3)c2)CC1(F)F,NZBIHYNJZCBUIL-UHFFFAOYSA-N
rxn:4:196616:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(C3COCCO3)nc2F)c1,MMLGJLVZONKORN-UHFFFAOYSA-N
rxn:4:197884:227426,Cc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)cc1-c1ccc(C2CCCO2)nc1,OIJKOBBAIVPZQJ-UHFFFAOYSA-N
rxn:4:201287:225249,CC(F)(F)COc1ncc(-c2cncc(-c3cc(F)cc(F)c3)c2)cc1C#N,GDXLFSCKLYUXQL-UHFFFAOYSA-N
rxn:4:202306:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCN(CC)CC4)cc(C(C)(C)C)c3)cc2)CC1,KGSIOIHJFBTDIC-FBSWEULCSA-N
rxn:4:202969:222659,NOCc1ccc([N+](=O)[O-])cc1-c1ccc(C(=O)Nc2ccc(F)cc2)cc1,XQPICFGFODPVSM-UHFFFAOYSA-N
rxn:4:202978:226890,O=C([O-])[CH+]C=Cc1ncc(-c2cc(F)c(C(F)(F)F)cc2Cl)cn1,AVYMAFUSIDHIGQ-UHFFFAOYSA-N
rxn:4:204091:224494,Cc1cc(CN2CCC(N(C)C)CC2)ccc1-c1ccc(CCOC2CCCCO2)cc1,BDGOMAKUPNMLIT-UHFFFAOYSA-N
rxn:4:205024:225209,Cc1nc(N2CCCCC2C)ncc1-c1cc([N+](=O)[O-])ccc1C#N,NMLFWWBTYRCQEC-UHFFFAOYSA-N
rxn:4:205037:227295,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccnc(OC2CCC2)c1,JVKNHVCBSHKLLZ-UHFFFAOYSA-N
rxn:4:205317:225674,CCc1cnc(-c2cnc(C3CCCCC3)cc2F)cc1[N+](=O)[O-],RWKGJWHJPJOEOA-UHFFFAOYSA-N
rxn:4:205344:224001,COc1nc(C)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)c(Cl)c2)cc1C#N,MCFJLMKPUCEXCP-UHFFFAOYSA-N
rxn:4:205660:227690,COc1cc([N+](=O)[O-])ccc1-c1cnc(OC2CCSC2)nc1,ZMGYTXYREZJGLX-UHFFFAOYSA-N
rxn:4:206243:225229,Cc1cccc(-c2ncc(-c3cncc(C(=O)N4CCC(F)(F)C4)c3)c(Cl)n2)c1,GTXMYGAGOGEFIQ-UHFFFAOYSA-N
rxn:4:208231:222925,COc1nc(Cl)ncc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,WPYSMIWYDTVHTJ-UHFFFAOYSA-N
rxn:4:211332:222803,FC(F)(F)c1cc(-c2ccc3oc(Cl)nc3n2)ccc1C1CCNC1,BXHLIDFESDOUNO-UHFFFAOYSA-N
rxn:4:217545:225982,Cc1c([N+](=O)[O-])cc(-c2cnc(N3CCOCC3)cc2F)c2[nH]ncc12,HTYCLSBEIMAHKE-UHFFFAOYSA-N
rxn:4:175942:222404,CCCCc1ccc(-c2ccc(-c3ccc(C4NC(=O)NC4=O)cc3)cc2F)cc1,NKRFQHDNYSKHBM-UHFFFAOYSA-N
rxn:4:177420:223311,Cc1cc(OCC2CC2)ccc1-c1cccc(C2CNC2)c1,RKMNARCXNALIJB-UHFFFAOYSA-N
rxn:4:181441:226025,Fc1ccc(C2CC2)cc1-c1cnc(OC2CCOC2)nc1Cl,QGTPZFPWTAJQCF-UHFFFAOYSA-N
rxn:4:181662:223241,Fc1c(C2OCCO2)ccc(-c2cncc(C3CCNC3)c2)c1Cl,DUWXNCOPDWPUQS-UHFFFAOYSA-N
rxn:4:182079:222405,Cc1ccc(-c2cc(F)c(-c3cccc(C4NC(=O)NC4=O)c3)cc2C)cc1,ZEESNNCCKIUNTM-UHFFFAOYSA-N
rxn:4:182681:223130,OC1CN(Cc2ccc(-c3ccc4c(c3)OC(F)(F)O4)cc2)C1,RRWNDPHQEMXVKI-UHFFFAOYSA-N
rxn:4:186020:224386,COC(=O)c1cc(OC)c(C#N)c(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)c1,BLEKCQSHKJHFHM-UHFFFAOYSA-N
rxn:4:193472:226814,O=C(c1ccc(F)c(-c2cnc(-c3ccco3)nc2Cl)c1)N1CCCCC1,CWDTUMBNNYTCSK-UHFFFAOYSA-N
rxn:4:195111:225724,CN(C)CCOc1ccc(-c2ccc(C(F)F)c(Cl)n2)cc1F,HVFWTWXZKAGSER-UHFFFAOYSA-N
rxn:4:195593:226438,Cc1ncc(-c2cnc(C3CCCC3)cc2F)cc1C(F)F,JPYANKHAVBPRJX-UHFFFAOYSA-N
rxn:4:195601:226572,Cc1cc(-c2cnc(OC3CCCC3)nc2)c(F)cc1N=C=S,HKVZCLDYHUIMMQ-UHFFFAOYSA-N
rxn:4:195820:227537,COC(=O)c1cc(Cl)cc(-c2cnc(Cl)c(C3CC3)c2F)c1,GTXPKBGLBURDBG-UHFFFAOYSA-N
rxn:4:196095:226587,CC(C)c1nccc(-c2cnc(OC3CCC3)cc2F)c1F,LZGZELRHIFNGES-UHFFFAOYSA-N
rxn:4:196163:226730,Cc1ncc(-c2cnc(OC3CCC3)nc2Cl)cc1C(C)(F)F,SRWZKYQTRVNFHD-UHFFFAOYSA-N
rxn:4:196284:226665,CC1(c2cc(-c3cnc(C4CCCOC4)nc3)ccn2)CC1(F)F,HLAIOTQRABMIEC-UHFFFAOYSA-N
rxn:4:197015:224259,CN1CCO[C@H](c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cc2)C1,HIOZHEFZANZUJO-QHCPKHFHSA-N
rxn:4:201216:226336,COCCOc1cnc(-c2cc(C#N)c(C3CC3)cc2Cl)cn1,NDFGYQJSPSZVJA-UHFFFAOYSA-N
rxn:4:201287:225245,CC(F)(F)COc1ncc(-c2cncc(-c3ccc(F)cc3F)c2)cc1C#N,PZABPPVUFWVTLJ-UHFFFAOYSA-N
rxn:4:201287:225250,CC(F)(F)COc1ncc(-c2cncc(-c3ccc(F)c(F)c3)c2)cc1C#N,IEQUYFBZQQXDKK-UHFFFAOYSA-N
rxn:4:202874:228230,N#CCc1cc(-c2cnc(C3CC3)c(Cl)c2)cc([N+](=O)[O-])c1,PKDQYCDSMILZME-UHFFFAOYSA-N
rxn:4:203017:225573,COC(=O)c1cc(-c2cnc(OCC3CC3)nc2)cc(C2CC2)c1,QSMKHRLCGGANLJ-UHFFFAOYSA-N
rxn:4:203154:226037,COc1c(C(F)(F)F)ccc(-c2cnc(OCC3CCC3)nc2)c1F,VZCZVENFIZNRQN-UHFFFAOYSA-N
rxn:4:203154:228421,COc1cc(Cl)cc(-c2cnc(OCC3CCC3)nc2)c1F,RKMBMNIFZCEWGT-UHFFFAOYSA-N
rxn:4:203162:227283,N#Cc1cc(-c2cnc(OC3CCC3)c([N+](=O)[O-])c2)cc(C2CC2)n1,VBBSLAXYYXCASF-UHFFFAOYSA-N
rxn:4:203190:228130,N#CCc1ccc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(F)c1,CTPFEWIWKIQXAI-UHFFFAOYSA-N
rxn:4:203190:228322,CCOc1ncc(-c2cnc(OCC3CC(F)(F)C3)nc2)cc1F,LATCHHXWVHGPFI-UHFFFAOYSA-N
rxn:4:205242:226591,CC(C)Oc1ccc(-c2cnc(OC3CC3)nc2)c(F)c1F,PDYYHFJUFXMAHZ-UHFFFAOYSA-N
rxn:4:205259:227419,Cc1c(C#N)cc(-c2ccc(C3CCC3)nc2F)cc1[N+](=O)[O-],KIOPSTSQOUCBSR-UHFFFAOYSA-N
rxn:4:205315:226438,CCc1ncc(-c2cnc(C3CCCC3)cc2F)cc1[N+](=O)[O-],FJGDQMRJHXZNOS-UHFFFAOYSA-N
rxn:4:205669:226134,Cc1c(-c2cnc(OC3CCOC3)nc2)cc(C#N)cc1C1CC1,TUTKORKBAKLJLO-UHFFFAOYSA-N
rxn:4:206197:226155,CC(=O)c1cc(-c2cnc(OC3CCOC3)nc2C)cc(C2CC2)c1,AAZYLSAYQIAVTO-UHFFFAOYSA-N
rxn:4:206501:228019,CC(=O)c1ccc(C)c(-c2cnc(OC3CCCC3)nc2C)c1,MKPUWZABFFIBCI-UHFFFAOYSA-N
rxn:4:208103:222699,N#Cc1c(F)cncc1-c1ccc(C2CCCNC2)c(C(F)(F)F)c1,NZPOOQQZKNKBPP-UHFFFAOYSA-N
rxn:4:208131:223000,Fc1cc(-c2cnc(C(F)F)cn2)ccc1C1CCCNC1,PWNLDUSNUFUUNS-UHFFFAOYSA-N
rxn:4:208223:222925,COc1ncc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cn1,OQKLITWNPDUDDG-UHFFFAOYSA-N
rxn:4:208377:222925,FC(F)(F)c1cc(-c2cnn(C3CC3)c2Cl)ccc1C1CNC1,GUTGHKRCKDDBQY-UHFFFAOYSA-N
rxn:4:217340:225883,O=[N+]([O-])c1cc(-c2cnc(C3CCOCC3)c(Cl)c2)c2[nH]cnc2c1,YRIBJHPNTLCARI-UHFFFAOYSA-N
rxn:4:224013:191494,CC(=O)Oc1cnc(Cl)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,DWZODBSGJXVTIO-UHFFFAOYSA-N
rxn:4:179733:224014,CC(=O)c1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)cc(C(C)(F)F)c1,FCXLJENGLJBZHC-UHFFFAOYSA-N
rxn:4:181179:226025,C#Cc1cccc(-c2cnc(OC3CCOC3)nc2Cl)c1C,XPMJQOYXENFBKD-UHFFFAOYSA-N
rxn:4:181259:223242,FS(F)(F)(F)(F)c1ccc(-c2ccnc(C3CCNC3)c2)cc1,RRXKXKDFDVTXCR-UHFFFAOYSA-N
rxn:4:181308:226025,CCc1ccc(-c2cnc(OC3CCOC3)nc2Cl)c(F)c1F,PQVWJNGEGIVFEU-UHFFFAOYSA-N
rxn:4:188167:225677,O=[N+]([O-])c1cc(-c2ccc(C3CCCCC3)nc2F)c(OC(F)F)cc1F,KPBXKTRZFVSGQA-UHFFFAOYSA-N
rxn:4:188293:223242,O=C(c1cc(C(F)(F)F)ncc1-c1ccnc(C2CCNC2)c1)C(F)(F)F,FMYIXRHSKUKBNC-UHFFFAOYSA-N
rxn:4:188674:228216,CC(Oc1ncc(-c2cncc(C3CC3)c2Cl)cc1F)C(F)(F)F,CYXIOXAKICJKIS-UHFFFAOYSA-N
rxn:4:189202:222998,Fc1cc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)cc(C2CCCNC2)c1,DJRHQHCOWJLSFY-UHFFFAOYSA-N
rxn:4:191848:226155,CCC(=O)c1ccc(-c2cc(C(C)=O)cc(C3CC3)c2)cn1,MXOAUYCBABRYFS-UHFFFAOYSA-N
rxn:4:192580:228112,COc1ccc(C#N)cc1-c1cnc(OC2CCSC2)c(F)c1,PQGFDNYBLDZHLK-UHFFFAOYSA-N
rxn:4:192843:225583,O=C(c1cccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c1)N1CCCC1,QNLIZCUJNWTWBY-UHFFFAOYSA-N
rxn:4:194934:223005,C#Cc1nc(Cl)ccc1-c1ccc(C2CCNCC2)c(Cl)c1,QDUGFDJRSODFJW-UHFFFAOYSA-N
rxn:4:195146:225883,Fc1c(N=C=S)ccc(-c2cnc(C3CCOCC3)c(Cl)c2)c1Cl,UVAPLKJATLNQMT-UHFFFAOYSA-N
rxn:4:195163:222803,O=[N+]([O-])c1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)ccc(Cl)c1F,DAOQXDUSWFTFRX-UHFFFAOYSA-N
rxn:4:195315:222803,COc1cc(Cl)ncc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,CYPYIVUPLMQIJB-UHFFFAOYSA-N
rxn:4:195600:227293,Cc1cc(N=C=S)c(F)cc1-c1cncc(OC(C)(C)C)c1,RBRZSYYWJOZJTJ-UHFFFAOYSA-N
rxn:4:195601:227497,Cc1cc(-c2cnc(OC(C)C)nc2C)c(F)cc1N=C=S,TTXCRVQSSYVABY-UHFFFAOYSA-N
rxn:4:195604:226572,Cc1c(N=C=S)ccc(-c2cnc(OC3CCCC3)nc2)c1F,OTMLZXMOIDTLGE-UHFFFAOYSA-N
rxn:4:195643:227497,Cc1cc([N+](=O)[O-])cc(-c2cnc(OC(C)C)nc2C)c1F,LHZWTWNSINTNCE-UHFFFAOYSA-N
rxn:4:195704:224959,Cc1c(F)c(-c2ccc(OCC3CCCCO3)cc2)cc([N+](=O)[O-])c1F,VGTKFBFBTUFJOZ-UHFFFAOYSA-N
rxn:4:195793:226665,COc1c(Cl)ncc(-c2cnc(C3CCCOC3)nc2)c1C,UEPGTELPPKMCFG-UHFFFAOYSA-N
rxn:4:196009:225923,CC(=O)c1cc(C)nc(-c2cnc(OC3CCCC3)nc2Cl)c1,CDWFWZLUTHGYKT-UHFFFAOYSA-N
rxn:4:196101:226665,CN(C)c1ccc(-c2cnc(C3CCCOC3)nc2)cc1F,YZFZTCQKMCHHJD-UHFFFAOYSA-N
rxn:4:196221:226665,Cc1cc(-c2cnc(C3CCCOC3)nc2)cc(C2CC2)n1,AIJDMNXBPAYEGU-UHFFFAOYSA-N
rxn:4:196660:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(C3CCCC3)nc2)c1,GEORTEPTIHUQRW-UHFFFAOYSA-N
rxn:4:196853:228216,Clc1c(-c2ccc(C3CCCOC3)nc2)cncc1C1CC1,LRRRJBRLWUSDNW-UHFFFAOYSA-N
rxn:4:198556:222803,Fc1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cc2cc[nH]c2c1F,CBCHNYUODZUTGS-UHFFFAOYSA-N
rxn:4:201287:225236,CC(F)(F)COc1ncc(-c2cnc(-c3cccc(F)c3)c(Cl)c2)cc1C#N,OBEZIMLTGRUTQM-UHFFFAOYSA-N
rxn:4:201287:227506,CC(F)(F)COc1ncc(-c2cccc(/C=C/[N+](=O)[O-])c2)cc1C#N,UPRNVVSTATYPEX-AATRIKPKSA-N
rxn:4:202978:228417,O=C([O-])[CH+]C=Cc1ncc(-c2ccc(F)c(C(F)F)c2)cn1,KQLIFSFZWOEGSB-UHFFFAOYSA-N
rxn:4:203190:223312,FC1(F)CC(COc2ncc(-c3ccc(C4CNC4)cc3)cn2)C1,YTXGFOSFQPQNFC-UHFFFAOYSA-N
rxn:4:203190:229149,CCOc1nc(-c2cnc(OCC3CC(F)(F)C3)nc2)cs1,RFWUZXUAYCFQLB-UHFFFAOYSA-N
rxn:4:205264:225320,Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCOCC3)c(F)c2F)c1C#N,LNNITCHQNBEOOS-UHFFFAOYSA-N
rxn:4:205350:226476,CCCCOc1ncc(-c2cncc(C3CC3)c2C#N)cc1Cl,HUMJPWHCHSXOJI-UHFFFAOYSA-N
rxn:4:206203:225314,O=C(c1cnc(Cl)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCCC1,NZTHPNBPXXEERQ-UHFFFAOYSA-N
rxn:4:208261:222998,C#Cc1ncc(-c2cc(F)cc(C3CCCNC3)c2)c(C)n1,VATWFZVXEDHIHJ-UHFFFAOYSA-N
rxn:4:208400:225884,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3COCCO3)c(F)c2)n1,WTNZWTUUKHKCMR-UHFFFAOYSA-N
rxn:4:217293:225923,N#Cc1cnc2[nH]cc(-c3cnc(OC4CCCC4)nc3Cl)c2c1Cl,YPHASZIIGMLWFX-UHFFFAOYSA-N
rxn:4:176356:223200,FC(F)OCc1ccc(-c2ccc(C3CCNC3)cc2)cc1,YEFFBLABPXODIB-UHFFFAOYSA-N
rxn:4:178771:223240,Fc1cc(-c2ccc(C3CCNC3)nc2)ccc1C#CC(F)(F)F,OWZVGQDHLLHOQY-UHFFFAOYSA-N
rxn:4:179733:227470,CCCOc1ncc(-c2cc(C(C)=O)cc(C(C)(F)F)c2)c(C)n1,YQTHFYGGWDYTGO-UHFFFAOYSA-N
rxn:4:180935:222807,O=C(NC1CC1)c1cc(-c2cc(F)c(CF)cc2F)cc([N+](=O)[O-])c1,ZJSPNOJZKNGHSW-UHFFFAOYSA-N
rxn:4:180958:223000,Fc1cc(-c2ccc(C3CCCNC3)c(F)c2)ccc1C(F)F,UHEGATPWOWUGTP-UHFFFAOYSA-N
rxn:4:181314:226025,Cc1c(-c2cnc(OC3CCOC3)nc2Cl)cccc1C(F)F,URGDEBYPGPRZRX-UHFFFAOYSA-N
rxn:4:181543:226025,Fc1cc(C2COC2)ccc1-c1cnc(OC2CCOC2)nc1Cl,LTXOTBYZMQBNIA-UHFFFAOYSA-N
rxn:4:182344:223312,c1cc(C2CNC2)ccc1-c1ccc(C2CC3CCC2C3)cc1,HAUMNPMIOGIIHP-UHFFFAOYSA-N
rxn:4:187752:224331,CCOC(=O)C(=O)c1c[nH]c2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c(C)cc12,LQUMFMNUBYQZAV-UHFFFAOYSA-N
rxn:4:188120:224014,N#CCC(=O)c1cc(Cl)cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)c1,VZNFOLAERMVYGF-UHFFFAOYSA-N
rxn:4:189202:222984,OC1CCN(Cc2ccc(-c3ccc(-c4ccc(OC(F)(F)F)cc4)nc3)cc2)C1,DPHXLUYPJMVOBM-UHFFFAOYSA-N
rxn:4:189865:226816,COc1c(Cl)cc(C(=O)N2CCC(F)(F)C2)cc1-c1cnc(-c2ccoc2)nc1Cl,HINRZXAFVRDPFL-UHFFFAOYSA-N
rxn:4:192580:226855,COc1cc(C(F)(F)F)c(-c2cnc(OC3CCSC3)c(F)c2)cn1,OAXLSSVFJATJJT-UHFFFAOYSA-N
rxn:4:192580:228688,CCOc1cnccc1-c1cnc(OC2CCSC2)c(F)c1,CEGFFEFGMIHVDY-UHFFFAOYSA-N
rxn:4:195122:225723,CN(C)CCOc1ccc(-c2cc(C(F)F)c(F)cn2)cc1Cl,SXIZBTSPSOAVAH-UHFFFAOYSA-N
rxn:4:195139:225723,CN(C)CCOc1ccc(-c2cnc(C(F)F)c(Cl)c2)cc1Cl,NOJWTCKZJFFHGR-UHFFFAOYSA-N
rxn:4:195599:227497,Cc1cc(-c2cnc(OC(C)C)nc2C)c(Cl)cc1N=C=S,VUZQMJFXYRGRTL-UHFFFAOYSA-N
rxn:4:195601:225798,Cc1cc(-c2ccc(OC3CCOCC3)nc2)c(F)cc1N=C=S,FVXKZQPNZQZQNH-UHFFFAOYSA-N
rxn:4:195604:227497,Cc1nc(OC(C)C)ncc1-c1ccc(N=C=S)c(C)c1F,JUQODYOTGAZUHZ-UHFFFAOYSA-N
rxn:4:195846:223142,FC1(F)CC1c1cc(-c2ccc(C3CCCNC3)nc2)ccn1,LMTRDUZMGMQIBC-UHFFFAOYSA-N
rxn:4:196245:227426,Fc1c(C2CCC2)ccnc1-c1ccc(C2CCCO2)nc1,IYEWOBCDSODPSB-UHFFFAOYSA-N
rxn:4:196436:222511,O=C(NC1CCCCC1)c1cc(-c2cc(F)cc(-c3ccncc3)c2)cc([N+](=O)[O-])c1,RLHXPMOCNVBIPN-UHFFFAOYSA-N
rxn:4:196671:226730,Fc1c(C2CCCC2)ccnc1-c1cnc(OC2CCC2)nc1Cl,BSVDCGQOUVRAQF-UHFFFAOYSA-N
rxn:4:198754:222807,O=C(NC1CC1)c1cc(-c2cc3cnccc3cc2Cl)cc([N+](=O)[O-])c1,COTHNDVTRMPKKA-UHFFFAOYSA-N
rxn:4:201205:225314,O=[N+]([O-])c1cnc(OCC(F)(F)F)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1,KAOIWRWRCWSFAH-UHFFFAOYSA-N
rxn:4:201287:227283,CC(F)(F)COc1ncc(-c2cc(C#N)nc(C3CC3)c2)cc1C#N,ZRDFZEMUAPLAMS-UHFFFAOYSA-N
rxn:4:201294:228388,Cc1cnc(C(F)F)cc1-c1cnc(OCC2CC2)c(C#N)c1,GSCSRFUNRNISAT-UHFFFAOYSA-N
rxn:4:201295:227902,CCc1cc(-c2ccc(OCC3CC3)nc2C#N)ccc1C#N,BFZGGIAGXKPLCU-UHFFFAOYSA-N
rxn:4:202931:226337,CCOC(=O)c1cnc(-c2cc(C3CC3)cc(C#N)c2Cl)cn1,DCXALMZAQXGDID-UHFFFAOYSA-N
rxn:4:202983:222481,CCOc1nc(Cl)c([N+](=O)[O-])cc1-c1ccc(F)c(C(=O)Nc2cc(C)ccc2C)c1,LAKJVDLAEGUZLH-UHFFFAOYSA-N
rxn:4:203190:225569,COC(=O)c1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)ccc1C1CC1,ARVSWTCICNZVKW-UHFFFAOYSA-N
rxn:4:205037:226145,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(OC2CCCC2)cc1,DRNVBYMXERSWKW-UHFFFAOYSA-N
rxn:4:205184:223137,COc1cc(C(F)(F)F)nnc1-c1cncc(C2CCCNC2)c1,RLFYOZQEBJDQKZ-UHFFFAOYSA-N
rxn:4:205264:225368,Cc1cc([N+](=O)[O-])cc(-c2ccc3c(c2)OC(F)(F)C(F)(F)O3)c1C#N,CPKUKPZMVIBQJN-UHFFFAOYSA-N
rxn:4:205646:226155,CC(=O)c1cc(-c2ccc(OC3CCOC3)nn2)cc(C2CC2)c1,KTAFDPDSSFZDKI-UHFFFAOYSA-N
rxn:4:208261:225728,C#Cc1ncc(-c2ccc(OCCCC)c(F)c2F)c(C)n1,LMUAAZHNVSAVEB-UHFFFAOYSA-N
rxn:4:181008:223199,Fc1c(-c2cccc(C3CCNC3)c2)ccc(C(F)F)c1F,UIHRLEUZPHUNBL-UHFFFAOYSA-N
rxn:4:181259:223059,FS(F)(F)(F)(F)c1ccc(-c2ccc(N3CCNCC3)cc2Cl)cc1,MEBNPASTEJQQRS-UHFFFAOYSA-N
rxn:4:185754:225863,FC(F)(F)C(Oc1cncc(-c2cnc(Cl)c(-c3ccncc3)c2)c1)C(F)(F)F,MIUJTFVUNWGDPK-UHFFFAOYSA-N
rxn:4:186873:224390,Fc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1OCCN1CCOCC1,JMIPPAFZJQFDCU-UHFFFAOYSA-N
rxn:4:188746:228133,N#CCc1cc(-c2ccc(OCC3CC3(F)F)cn2)ccc1F,PFKCRMWIDQTPTG-UHFFFAOYSA-N
rxn:4:192881:223016,COC(=O)c1cc(-c2ccc(OC3CCCC3)nc2F)cc2[nH]ccc12,AIBUDQAHJKVASJ-UHFFFAOYSA-N
rxn:4:194960:222803,N#Cc1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(F)c1,QMXQYBXUJSOQRH-UHFFFAOYSA-N
rxn:4:195095:225723,CN(C)CCOc1ccc(-c2cnc(Cl)c(C(F)F)c2)cc1Cl,KOVPRHSQWYPYEK-UHFFFAOYSA-N
rxn:4:195111:225723,CN(C)CCOc1ccc(-c2ccc(C(F)F)c(Cl)n2)cc1Cl,ZMQNSUVEEPVMTI-UHFFFAOYSA-N
rxn:4:195601:226025,Cc1cc(-c2cnc(OC3CCOC3)nc2Cl)c(F)cc1N=C=S,LDOYNJKDZLSYEK-UHFFFAOYSA-N
rxn:4:195601:227092,Cc1cc(-c2ccc(C3CCC3)nc2C)c(F)cc1N=C=S,PHPXOGZGOWDVED-UHFFFAOYSA-N
rxn:4:195612:225601,Cc1cc(-c2ccc(C3(C#N)CCC3)cc2F)cc([N+](=O)[O-])c1Cl,SCVOIIZVJYDMSA-UHFFFAOYSA-N
rxn:4:195612:226846,COc1nc(C(F)(F)F)ccc1-c1cc(C)c(Cl)c([N+](=O)[O-])c1,OIYCYIXFJWZOKN-UHFFFAOYSA-N
rxn:4:195632:226132,Cc1cc(C2(C#N)CC2)ccc1-c1cc([N+](=O)[O-])cc(C)c1Cl,MQXIHBCOQVIEQW-UHFFFAOYSA-N
rxn:4:195820:226730,Fc1c(-c2cnc(OC3CCC3)nc2Cl)cnc(Cl)c1C1CC1,UADQHNOTHXCHRG-UHFFFAOYSA-N
rxn:4:195820:227227,Fc1c(-c2ccc(OCC3CC3)nc2)cnc(Cl)c1C1CC1,RKRBPPJXNHIVJX-UHFFFAOYSA-N
rxn:4:196009:226382,CC(=O)c1cc(C)nc(-c2cnc(C3CCCCC3)nc2)c1,FHCSDRSKZZTVIF-UHFFFAOYSA-N
rxn:4:196290:228134,CCOc1ccc(-c2cc(C3(C)CC3(F)F)ccn2)c(C)n1,VWZNAGSNFXPYFO-UHFFFAOYSA-N
rxn:4:197480:226572,c1cc(C23CC(C2)C3)cc(-c2cnc(OC3CCCC3)nc2)n1,GNZJORZOIGOXCL-UHFFFAOYSA-N
rxn:4:198704:222803,Fc1ccc2cc(-c3ccc(C4CCNC4)c(C(F)(F)F)c3)cnc2c1,POHPYNALPUKSLI-UHFFFAOYSA-N
rxn:4:203190:227065,CC(C)C(=O)c1cccc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,XQTSIDXIDGVNBR-UHFFFAOYSA-N
rxn:4:203190:227413,Fc1cc(C2CCC2)ncc1-c1cnc(OCC2CC(F)(F)C2)nc1,FLBRYZHBYMHXRN-UHFFFAOYSA-N
rxn:4:203190:227680,FC1(F)CC(COc2ncc(-c3cccc4c3OC(F)(F)O4)cn2)C1,GERIHLPYZIXKSX-UHFFFAOYSA-N
rxn:4:203190:228455,COc1ncc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(OC)n1,LKGUFHOZEBFXDA-UHFFFAOYSA-N
rxn:4:204990:226097,N#Cc1c(F)c(F)c(C#N)c(-c2ccc(COCC3CC3)cc2)c1F,QLNPQBHENOUMKV-UHFFFAOYSA-N
rxn:4:205262:226587,Cc1c(-c2cnc(OC3CCC3)cc2F)cc(C#N)cc1[N+](=O)[O-],UYWADVIMRMUJHQ-UHFFFAOYSA-N
rxn:4:205264:225852,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCCC3)nc2Cl)c1C#N,DYPNSENSKMQGDZ-UHFFFAOYSA-N
rxn:4:206197:228216,Cc1nc(OC2CCOC2)ncc1-c1cncc(C2CC2)c1Cl,ZRGYKJYWWAXHJJ-UHFFFAOYSA-N
rxn:4:206436:225316,O=C(c1cnc(Cl)c(-c2cnc(-c3cccc(F)c3)nc2Cl)c1)N1CCOCC1,QXIHHQGCVGPBPU-UHFFFAOYSA-N
rxn:4:208296:225674,Cc1cc(C#N)cc(-c2cnc(C3CCCCC3)cc2F)n1,FABDPUQSFHISCP-UHFFFAOYSA-N
rxn:4:208497:222925,FC(F)(F)c1cc(-c2cnnc(C3CC3)c2)ccc1C1CNC1,YYQRPTFVXDBCQR-UHFFFAOYSA-N
rxn:4:216452:225923,[N-]=[N+]=Nc1ccc(-c2cnc(OC3CCCC3)nc2Cl)cc1Cl,GACYXCMBCDCYDV-UHFFFAOYSA-N
rxn:4:217285:225201,N#Cc1c(-c2ccc(OC3CCCC3)c(F)c2F)ccc2[nH]ncc12,KGKBEHCIMFYPJF-UHFFFAOYSA-N
rxn:4:217311:223664,O=[N+]([O-])c1cc(-c2ccc(COc3ccc(OC(F)(F)F)cc3)cc2)c2[nH]ncc2c1,FSHGVYXGUYXIRR-UHFFFAOYSA-N
rxn:4:217340:225657,Cc1cc(-c2cc([N+](=O)[O-])cc3nc[nH]c23)ccc1N1CCOCC1,LDZBUPDNDDPJLF-UHFFFAOYSA-N
rxn:4:223410:185754,FC(F)(F)C(Oc1cncc(-c2c[nH]c3cnccc23)c1)C(F)(F)F,MYUUDQABYLSHMF-UHFFFAOYSA-N
rxn:4:179355:223199,O=C(c1ccc(-c2cccc(C3CCNC3)c2)cc1)C1CC1,OHYXRPAVYOLQCF-UHFFFAOYSA-N
rxn:4:179388:225881,CSc1ccc(-c2ccc(C3CCOCC3)nc2F)cc1C(C)=O,WWWNDZLGJGKQRP-UHFFFAOYSA-N
rxn:4:180986:223280,FC(F)(F)c1ccc(-c2cnc(C3CCNC3)nc2)cc1Cl,YPIFUZFHPUZKFL-UHFFFAOYSA-N
rxn:4:181060:226025,Clc1nc(OC2CCOC2)ncc1-c1cc(C2CC2)co1,NVFRVTSGVYPBHL-UHFFFAOYSA-N
rxn:4:181166:223200,CSc1c(-c2ccc(C3CCNC3)cc2)cc(F)c(F)c1F,VDENMNQLEHPSAN-UHFFFAOYSA-N
rxn:4:181605:223200,Cc1cc(C(F)F)c(C)cc1-c1ccc(C2CCNC2)cc1,NKGVSDLZSNITJZ-UHFFFAOYSA-N
rxn:4:183504:224390,CCOC(=O)Cc1cc(C(F)F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C#N,RVRUDJDXRLTJIQ-UHFFFAOYSA-N
rxn:4:191376:225849,C#Cc1cc(-c2cnc(N3CCCCC3)cc2F)cc([N+](=O)[O-])c1,QCPVNNKAMLYCKO-UHFFFAOYSA-N
rxn:4:191635:227628,O=[N+]([O-])c1cc(-c2cnc(C3CCC3)nc2Cl)c(F)cc1C(F)(F)F,HQVIMTIQJXLIKR-UHFFFAOYSA-N
rxn:4:192580:228817,Cc1ccc(-c2cnc(OC3CCSC3)c(F)c2)c(=O)n1C,HSWIXISECXQLPF-UHFFFAOYSA-N
rxn:4:192851:226665,c1nc(C2CCCOC2)ncc1-c1cc(C2CC2)nc(C2CC2)c1,GFSIVXBREOLMCE-UHFFFAOYSA-N
rxn:4:193590:226814,Cc1cc(C(=O)N2CCOCC2)cc(-c2cnc(-c3ccco3)nc2Cl)c1,YGBWJUOIQNBESO-UHFFFAOYSA-N
rxn:4:193823:222405,CC(C)(C)c1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)nc2)cc1,IUXQNZJNAHDVPU-UHFFFAOYSA-N
rxn:4:195095:225724,CN(C)CCOc1ccc(-c2cnc(Cl)c(C(F)F)c2)cc1F,RONFWTZDXHDKPY-UHFFFAOYSA-N
rxn:4:195127:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(F)c(C(F)F)n1,XQHVWNLQZHYBRY-UHFFFAOYSA-N
rxn:4:195230:222925,Fc1cc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)ncc1C(F)(F)F,CXJRWKXTALYNLT-UHFFFAOYSA-N
rxn:4:195282:222925,CSc1cc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)ccn1,FCGQRWCPTPQLOJ-UHFFFAOYSA-N
rxn:4:195454:226730,CC(=O)c1cnc(F)c(-c2cnc(OC3CCC3)nc2Cl)c1,XDFDJNLUUBCSIN-UHFFFAOYSA-N
rxn:4:195600:223241,Cc1cc(N=C=S)c(F)cc1-c1cncc(C2CCNC2)c1,KGQKJRZKKPAUGC-UHFFFAOYSA-N
rxn:4:195612:226730,Cc1cc(-c2cnc(OC3CCC3)nc2Cl)cc([N+](=O)[O-])c1Cl,ACVZXSPXAPNMSM-UHFFFAOYSA-N
rxn:4:195793:226730,COc1c(Cl)ncc(-c2cnc(OC3CCC3)nc2Cl)c1C,BUFZOQFZRHFDDD-UHFFFAOYSA-N
rxn:4:195815:226572,COc1ncc(Cl)c(C)c1-c1cnc(OC2CCCC2)nc1,KCUXEXHFVJRIHB-UHFFFAOYSA-N
rxn:4:196285:228353,CN(C)c1ncc(-c2cncc(C3(C)CC3(F)F)c2)cc1Cl,RBYMVDIHALXXKU-UHFFFAOYSA-N
rxn:4:196290:226665,CC1(c2ccnc(-c3cnc(C4CCCOC4)nc3)c2)CC1(F)F,NGOMZUBWERHDLC-UHFFFAOYSA-N
rxn:4:196501:226730,Clc1nc(OC2CCC2)ncc1-c1cc(C2CCSC2)ccn1,ISHSJGVLFSULCV-UHFFFAOYSA-N
rxn:4:196526:228362,Fc1nc(C2CCOC2)ccc1-c1cnc(Cl)nc1C1CC1,QGDHKNRBESWDDV-UHFFFAOYSA-N
rxn:4:198151:222803,Fc1cc(Cl)c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cn1,RYZREUPSRLALQT-UHFFFAOYSA-N
rxn:4:199304:228230,CN1CCc2cc(F)c(-c3cnc(C4CC4)c(Cl)c3)cc2C1,WJORJVRAJOOUJL-UHFFFAOYSA-N
rxn:4:202984:222510,CCOc1cc(C(F)(F)F)nnc1-c1cc(F)cc(C(=O)Nc2ccc(C)cc2Cl)c1,HKCFRNYYDKWADL-UHFFFAOYSA-N
rxn:4:203046:227801,Cn1nc(COS(C)(=O)=O)cc1-c1c(C(F)(F)F)ccnc1F,NLIQCNXGTFLVPW-UHFFFAOYSA-N
rxn:4:205660:228329,CCOc1cc(-c2cnc(OC3CCSC3)nc2)c(Cl)cn1,KTYDODLEBJYSBZ-UHFFFAOYSA-N
rxn:4:205990:224764,O=C(c1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)c(F)c1)N1CCOCC1,SSKHNCUHWHHBFD-UHFFFAOYSA-N
rxn:4:208141:225217,CC1CCCN(c2cc(F)c(-c3cnc(Cl)c([N+](=O)[O-])c3)cn2)C1,OUVWYLXSCQBIIE-UHFFFAOYSA-N
rxn:4:208339:223005,FS(F)(F)(F)(F)c1ncc(-c2ccc(C3CCNCC3)c(Cl)c2)cn1,MNKRJELIXDYOMA-UHFFFAOYSA-N
rxn:4:210528:225684,Cc1nc(C2CCOCC2)ccc1-c1cnc2c(c1)C(C#N)CCC2,ITAZOHJAFQZYFC-UHFFFAOYSA-N
rxn:4:215320:224378,N#Cc1ncc([N+](=O)[O-])cc1-c1cnc(N2CCCCC2)c(C(F)(F)F)c1,YZSPAJMBZBQYFK-UHFFFAOYSA-N
rxn:4:217229:225320,N#Cc1cnc2c(-c3ccc(N4CCOCC4)c(F)c3F)c[nH]c2c1,ORJUZQQNWUWONQ-UHFFFAOYSA-N
rxn:4:217278:225320,N#Cc1c[nH]c2c(-c3ccc(N4CCOCC4)c(F)c3F)cncc12,IPNGNQVKGDJOLQ-UHFFFAOYSA-N
rxn:4:217545:225208,Cc1nc(N2CCCC(C)C2)ncc1-c1cc([N+](=O)[O-])c(C)c2cn[nH]c12,RQZMYQKZRHAZON-UHFFFAOYSA-N
rxn:4:176335:223239,C#CCOc1ccc(-c2cncc(C3CCCN3)c2)cc1F,GFSWUGOGDWFEKV-UHFFFAOYSA-N
rxn:4:176563:223241,CCC(=O)Oc1ccc(-c2cncc(C3CCNC3)c2)cc1Cl,DBAMQPVYOYBQJE-UHFFFAOYSA-N
rxn:4:179689:223241,COc1cc(C2CC2)ccc1-c1cncc(C2CCNC2)c1,SKPMDWTVRXCDJT-UHFFFAOYSA-N
rxn:4:181532:226025,CC1(c2ccc(F)c(-c3cnc(OC4CCOC4)nc3Cl)c2)CO1,NAJVWHVABDKKLU-UHFFFAOYSA-N
rxn:4:181543:226730,Fc1cc(C2COC2)ccc1-c1cnc(OC2CCC2)nc1Cl,QRBMNOWFHYMZCA-UHFFFAOYSA-N
rxn:4:185746:225845,FC(F)(F)C(Oc1cc(-c2cnc(-c3ccccn3)c(Cl)c2)ccn1)C(F)(F)F,FJJZHGYNLNAOBY-UHFFFAOYSA-N
rxn:4:186583:225320,COC(=O)c1cc(CN(C)C)cc(-c2ccc(N3CCOCC3)c(F)c2F)c1,ZSLJTQKDQHJKHM-UHFFFAOYSA-N
rxn:4:188146:223311,Fc1ncc(-c2cccc(C3CNC3)c2)cc1OCC(F)(F)F,NSFHWYUTFTUMQS-UHFFFAOYSA-N
rxn:4:188406:223242,FC(F)(F)CCc1ccc(-c2ccnc(C3CCNC3)c2)nc1,BNPZVSZFMLBZKS-UHFFFAOYSA-N
rxn:4:188414:226155,CCOC(=O)c1ncc(-c2cc(C(C)=O)cc(C3CC3)c2)cc1F,VHHWZFSLESFBBY-UHFFFAOYSA-N
rxn:4:191768:226432,COc1c(Cl)cc(-c2ccc(C3CCCC3)nc2F)cc1[N+](=O)[O-],YSTSTAIDLONSLG-UHFFFAOYSA-N
rxn:4:191789:225683,COc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCOC3)nc2C)c1Cl,YNNIHJHBNSNNSW-UHFFFAOYSA-N
rxn:4:192580:228232,Fc1cc(-c2cnc(Cl)c(C3CC3)c2)cnc1OC1CCSC1,SRJCHZPLJJBQHU-UHFFFAOYSA-N
rxn:4:193879:226814,O=C(c1ccc(F)c(-c2cnc(-c3ccco3)nc2Cl)c1)N1CCC2(CC1)CC2,MCNRVSDTJWKDKR-UHFFFAOYSA-N
rxn:4:194895:222803,COc1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)s1,CGCJDVIUXMGVNR-UHFFFAOYSA-N
rxn:4:195095:226233,CN(C)CCOc1ccc(-c2cnc(Cl)c(C(F)F)c2)cc1,GSQMEADYNJSAPJ-UHFFFAOYSA-N
rxn:4:195097:225723,CN(C)CCOc1ccc(-c2ccc(C(F)F)nc2Cl)cc1Cl,DPVFTFCRMQKFGS-UHFFFAOYSA-N
rxn:4:195161:226794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cnc(N3CCSCC3)nc2)c1,BINFNMKXPHWAET-UHFFFAOYSA-N
rxn:4:195186:225684,Cc1nc(C2CCOCC2)ccc1-c1cc([N+](=O)[O-])cc(F)c1F,SFBAKTUCTDJMOD-UHFFFAOYSA-N
rxn:4:195541:226730,Cc1cc(N=C=S)ccc1-c1cnc(OC2CCC2)nc1Cl,AUYSECWVWOVAAF-UHFFFAOYSA-N
rxn:4:195612:227311,CCC(C)c1cc(F)c(-c2cc(C)c(Cl)c([N+](=O)[O-])c2)cn1,HVDFIECFHQARHL-UHFFFAOYSA-N
rxn:4:195642:223002,Cc1cc(F)c(-c2ccc(C3CCNCC3)cc2F)cc1[N+](=O)[O-],YDAKFNCEOPLNNT-UHFFFAOYSA-N
rxn:4:196415:222511,O=C(NC1CCCCC1)c1cc(-c2cc(Cl)cc(-c3cccnc3)c2)cc([N+](=O)[O-])c1,PSYPIULBQUNBJI-UHFFFAOYSA-N
rxn:4:196527:227793,O=[N+]([O-])c1cc(-c2ccc(C3CCCO3)nc2F)c(F)cc1Cl,CXDPMYDGKWIZBT-UHFFFAOYSA-N
rxn:4:196643:227625,CC1(c2cc(-c3cnc(C4CCCO4)nc3)ccn2)CCC1,MGYGARHBKRXPHG-UHFFFAOYSA-N
rxn:4:198185:222699,Fc1ccnc(-c2ccc(C3CCCNC3)c(C(F)(F)F)c2)c1F,VCEYLTQFYHUMIU-UHFFFAOYSA-N
rxn:4:198289:225923,Cc1c(Cl)ncc(-c2cnc(OC3CCCC3)nc2Cl)c1F,FVESDHFNGUKXPM-UHFFFAOYSA-N
rxn:4:198545:222803,Fc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c2[nH]ccc2c1,JGAAFLGGIPZDQU-UHFFFAOYSA-N
rxn:4:201287:225244,CC(F)(F)COc1ncc(-c2cncc(-c3cccc(F)c3F)c2)cc1C#N,NDJFEUOJNFRSIV-UHFFFAOYSA-N
rxn:4:201287:229019,Cc1ccc(-c2cnc(OCC(C)(F)F)c(C#N)c2)c(C)n1,QBYHGUMIYXXTNO-UHFFFAOYSA-N
rxn:4:202161:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCC(N(C)C)CC4)cc3OC)cc2)CC1,NAUCKDNHKGDXQY-YOCNBXQISA-N
rxn:4:205037:222976,Cc1cc(-c2cc([N+](=O)[O-])cc(F)c2C#N)ccc1C(=O)NC1CC1,MLFSTLBJNVHJSG-UHFFFAOYSA-N
rxn:4:205265:227491,Cc1cc(-c2cnc(OC3CCC3)nc2)c(C#N)cc1[N+](=O)[O-],VXPBVSNPOISPAN-UHFFFAOYSA-N
rxn:4:205350:226794,N#Cc1c(-c2cnc(N3CCSCC3)nc2)cncc1C1CC1,BJKHCNSLGFXIAK-UHFFFAOYSA-N
rxn:4:205660:227896,N#CC=Cc1ccccc1-c1cnc(OC2CCSC2)nc1,VBVJHKJZFBOJDT-UHFFFAOYSA-N
rxn:4:205990:222984,OC1CCN(Cc2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)C1,YYLFVLZQOWBIFG-UHFFFAOYSA-N
rxn:4:208319:225881,Cc1cc(-c2ccc(C3CCOCC3)nc2F)c(C#N)nc1Cl,YIMVFIIVYHKEPH-UHFFFAOYSA-N
rxn:4:178636:223241,FC(F)(F)Sc1ccc(-c2cncc(C3CCNC3)c2)cc1,HTVPVHBMYWHBKL-UHFFFAOYSA-N
rxn:4:178741:223312,O=C(c1cc(-c2ccc(C3CNC3)cc2)ccc1F)C(F)F,HDRQDDSWJJFFQH-UHFFFAOYSA-N
rxn:4:178905:223312,Fc1cc(CC(F)(F)F)ccc1-c1ccc(C2CNC2)cc1,PQYORNTXKQPOPR-UHFFFAOYSA-N
rxn:4:181543:227628,Fc1cc(C2COC2)ccc1-c1cnc(C2CCC2)nc1Cl,ZSRIDUSGDOMRCE-UHFFFAOYSA-N
rxn:4:191764:225802,COc1c(Cl)cc([N+](=O)[O-])cc1-c1ccc(OC2CCCC2)nc1F,IQOLSEXIZRYABC-UHFFFAOYSA-N
rxn:4:191834:227381,COc1c(-c2cnc(C3CCCC3)nc2)cc([N+](=O)[O-])c(F)c1F,IBSRMLUPFXOFSS-UHFFFAOYSA-N
rxn:4:192117:224013,Cc1c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc([N+](=O)[O-])cc1C(F)(F)F,KYNULUVYQZLBLL-UHFFFAOYSA-N
rxn:4:193227:225314,O=C(c1cc(Cl)cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCOCC1,QAAMIXBZIVPIFW-UHFFFAOYSA-N
rxn:4:193772:225314,CC1CCCCN1C(=O)c1ccc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c(F)c1,IYXOUIPJPBKBJA-UHFFFAOYSA-N
rxn:4:195613:227470,CCCOc1ncc(-c2cc([N+](=O)[O-])cc(Cl)c2C)c(C)n1,HXKBIGWITSFUDK-UHFFFAOYSA-N
rxn:4:195820:225601,N#CC1(c2ccc(-c3cnc(Cl)c(C4CC4)c3F)c(F)c2)CCC1,WPPVDOABEMXRAI-UHFFFAOYSA-N
rxn:4:195820:226084,O=C1CCCCc2ccc(-c3cnc(Cl)c(C4CC4)c3F)cc21,XCMBTSJECIBEOC-UHFFFAOYSA-N
rxn:4:195820:226508,Fc1nc(OCC2CC2)ccc1-c1cnc(Cl)c(C2CC2)c1F,QZXJBUYAUWRPMW-UHFFFAOYSA-N
rxn:4:196207:227666,CC(=O)c1ccc(-c2cnc(C3CCCC3)s2)c(F)c1F,XSJCZZHPCJGGLN-UHFFFAOYSA-N
rxn:4:196245:226730,Fc1c(C2CCC2)ccnc1-c1cnc(OC2CCC2)nc1Cl,PVAJMXKBXSWPSN-UHFFFAOYSA-N
rxn:4:196246:225923,Fc1c(-c2cnc(OC3CCCC3)nc2Cl)ccnc1C1CCC1,LZIMYHPAIJSEGS-UHFFFAOYSA-N
rxn:4:196248:225923,Fc1nc(C2CCC2)ccc1-c1cnc(OC2CCCC2)nc1Cl,UGGAWNKHGYBAHU-UHFFFAOYSA-N
rxn:4:196685:228470,O=[N+]([O-])c1ccc(Cl)c(-c2ccc(N3CCCC3)cc2F)c1,COFNENWFONAZNK-UHFFFAOYSA-N
rxn:4:196867:223311,Fc1nc(C2CCOCC2)ccc1-c1cccc(C2CNC2)c1,XWRIKAJYIXLUNO-UHFFFAOYSA-N
rxn:4:197851:226897,COc1cc2c(cc1-c1cnc(OCC(F)(F)F)nc1)CCN(C)C2,WDYIBEFHHVYRPD-UHFFFAOYSA-N
rxn:4:201207:223312,FC(F)(F)C(F)(F)COc1cnc(-c2ccc(C3CNC3)cc2)cn1,LQUZHQMQJYNNBB-UHFFFAOYSA-N
rxn:4:201816:225658,CN1CCN(C(=O)c2cc(OC(F)(F)F)cc(-c3ccc(-c4ccc(F)cc4)nc3)c2)CC1,ZRONOCQNTBMFFO-UHFFFAOYSA-N
rxn:4:202951:225454,COc1cc([N+](=O)[O-])cc(-c2ccc(C3=CCN(C)CC3)cc2)c1C#N,XCRUAXGBBGKKIO-UHFFFAOYSA-N
rxn:4:203100:226155,CCCOc1ncc(-c2cc(C(C)=O)cc(C3CC3)c2)c(C)n1,ZMZDYAQHURJHDY-UHFFFAOYSA-N
rxn:4:205037:225329,N#Cc1cc(-c2cc([N+](=O)[O-])cc(F)c2C#N)ccc1OCC(F)(F)F,FAQFLGTZBGXWLV-UHFFFAOYSA-N
rxn:4:205037:227210,CCCCOc1ccc(-c2cc([N+](=O)[O-])cc(F)c2C#N)cn1,GOZRPWHYHRJPIE-UHFFFAOYSA-N
rxn:4:205122:225201,COc1cc(C#N)c(-c2ccc(OC3CCCC3)c(F)c2F)cn1,RMAWDUYDGLZRCG-UHFFFAOYSA-N
rxn:4:205317:226508,CCc1cnc(-c2ccc(OCC3CC3)nc2F)cc1[N+](=O)[O-],MVNVBPPBRBTQFN-UHFFFAOYSA-N
rxn:4:205618:227283,CC(C)Cc1ncc(-c2cc(C#N)nc(C3CC3)c2)c(Cl)n1,YTLKSRPZBWYKFU-UHFFFAOYSA-N
rxn:4:205991:222984,OC1CCN(Cc2ccc(-c3ccc(-c4cccc(C(F)(F)F)c4)nn3)cc2)C1,DRBJGHPICFFPLJ-UHFFFAOYSA-N
rxn:4:207613:223312,FS(F)(F)(F)(F)c1ccc2[nH]c(-c3ccc(-c4ccc(C5CNC5)cc4)cc3)nc2c1,STXNHZHTYNBRCR-UHFFFAOYSA-N
rxn:4:208041:225684,Cc1nc(C2CCOCC2)ccc1-c1cc(Cl)cc(C#N)n1,ORYHKUJZGYOMJT-UHFFFAOYSA-N
rxn:4:208246:225879,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)cc2F)[n+]([O-])cc1F,FPHRAVDPVKQGNU-UHFFFAOYSA-N
rxn:4:210434:225802,Cc1c[nH]c2cc(-c3ccc(OC4CCCC4)nc3F)cc([N+](=O)[O-])c12,AUVCHLHWNREPSC-UHFFFAOYSA-N
rxn:4:214082:224877,CC(C)N1CCN(Cc2ccc(-c3ccc(COC4CCCCC4)cc3)cc2N2CCOCC2)CC1,OSPZZTGPGSHODN-UHFFFAOYSA-N
rxn:4:175936:223241,CC(=O)c1cc(-c2cncc(C3CCNC3)c2)ccc1OCC1CCCC1,HHRYHAWVROZMIK-UHFFFAOYSA-N
rxn:4:176449:223312,Fc1c(OC(F)(F)C(F)(F)F)cccc1-c1ccc(C2CNC2)cc1,YOXCCPPWROHDJZ-UHFFFAOYSA-N
rxn:4:176508:223199,C#Cc1cc(C(=O)OC)c(F)c(F)c1-c1cccc(C2CCNC2)c1,XWKVQLPZDABZSV-UHFFFAOYSA-N
rxn:4:178753:223312,O=C(c1ccc(-c2ccc(C3CNC3)cc2)c(Cl)c1)C(F)(F)F,AJUXXSNAPONISU-UHFFFAOYSA-N
rxn:4:179385:223280,CCC(F)(F)c1cccc(-c2cnc(C3CCNC3)nc2)c1,PJDNCWFMUGUZCU-UHFFFAOYSA-N
rxn:4:181523:226145,CC(=O)c1cc(C)cc(-c2ccc(OC3CCCC3)cc2)c1,SPQGYLWGKWNRCY-UHFFFAOYSA-N
rxn:4:181542:226730,Fc1ccc(C2COC2)cc1-c1cnc(OC2CCC2)nc1Cl,QFOCWDRQVDMWLB-UHFFFAOYSA-N
rxn:4:181605:222531,Cc1ccc(NC(=O)c2ccc(-c3cc(C)c(C(F)F)cc3C)cc2)c(C)c1,RYMAQSSNWZNEFZ-UHFFFAOYSA-N
rxn:4:188730:224013,CC(=O)Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1[N+](=O)[O-],ZEZGEBNJDKDGLX-UHFFFAOYSA-N
rxn:4:188746:228637,Cc1cc(-c2ccc(OCC3CC3(F)F)cn2)c(C)cc1F,SFPZOYIXTRFQPT-UHFFFAOYSA-N
rxn:4:189598:224390,Cc1ccc(C(=O)ON2C(=O)CCC2=O)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,RXJJXOKIUCQYIO-UHFFFAOYSA-N
rxn:4:191790:223311,COc1cc([N+](=O)[O-])c(Cl)cc1-c1cccc(C2CNC2)c1,NHPXXZQNMLMQBG-UHFFFAOYSA-N
rxn:4:192580:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cnc(OC3CCSC3)c(F)c2)c1,SPWJHZMBZIGKBP-UHFFFAOYSA-N
rxn:4:192727:224013,CC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc(C2COC2)n1,JDZDWZSOBJOFBV-UHFFFAOYSA-N
rxn:4:194935:222999,C#Cc1cc(Cl)c(-c2cc(Cl)cc(C3CCCNC3)c2)cn1,NLVVOXPMSRUFSG-UHFFFAOYSA-N
rxn:4:194981:223004,N#Cc1cc(-c2ccc(C3CCNCC3)c(F)c2)cc(F)c1F,CJEJVSAGWSNELJ-UHFFFAOYSA-N
rxn:4:195172:225917,CCOC(=O)c1cc(F)c(-c2cc(F)c(Cl)c([N+](=O)[O-])c2)c(F)c1,HYZWQCBNUKLLGE-UHFFFAOYSA-N
rxn:4:195186:226730,O=[N+]([O-])c1cc(F)c(F)c(-c2cnc(OC3CCC3)nc2Cl)c1,KEZMPLPTENDOEJ-UHFFFAOYSA-N
rxn:4:195547:225881,Cc1cc(-c2ccc(C3CCOCC3)nc2F)cc([N+](=O)[O-])c1,UOGMRIYXXPJHBT-UHFFFAOYSA-N
rxn:4:195599:226572,Cc1cc(-c2cnc(OC3CCCC3)nc2)c(Cl)cc1N=C=S,FWYLZUNMAXURLK-UHFFFAOYSA-N
rxn:4:195600:223197,Cc1cc(N=C=S)c(F)cc1-c1ccc(CNC2CC2)cc1,LUHAKTNGXDDRDW-UHFFFAOYSA-N
rxn:4:195612:227283,Cc1cc(-c2cc(C#N)nc(C3CC3)c2)cc([N+](=O)[O-])c1Cl,DRDZIRHXIRDJBA-UHFFFAOYSA-N
rxn:4:195793:225923,COc1c(Cl)ncc(-c2cnc(OC3CCCC3)nc2Cl)c1C,PGXICXGUFMIEMQ-UHFFFAOYSA-N
rxn:4:195816:226730,COc1ncc(-c2cnc(OC3CCC3)nc2Cl)c(C)c1Cl,BPURKYJZWQTABY-UHFFFAOYSA-N
rxn:4:195820:225923,Fc1c(-c2cnc(OC3CCCC3)nc2Cl)cnc(Cl)c1C1CC1,GPNYYFXSBWDUTA-UHFFFAOYSA-N
rxn:4:195862:226685,FC1(F)CC1c1cncc(-c2cnc(C3CCOCC3)nc2)c1,BGMVHBQLFFIVAI-UHFFFAOYSA-N
rxn:4:196246:227381,Fc1c(-c2cnc(C3CCCC3)nc2)ccnc1C1CCC1,HCQOLIHKAAEBTQ-UHFFFAOYSA-N
rxn:4:202860:223240,FC(F)(F)COc1ncc(-c2ccc(C3CCNC3)nc2)cn1,YYEBQOYIJMQOOU-UHFFFAOYSA-N
rxn:4:203190:225067,Cc1cc(F)ccc1-c1cncc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,VUWDUMQAKSFHSB-UHFFFAOYSA-N
rxn:4:203190:228584,FC1(F)CC(COc2ncc(-c3ccnc(C4CC4)c3)cn2)C1,WEMBOHSCWCBLOV-UHFFFAOYSA-N
rxn:4:205045:227511,CC(C)Oc1nccc(-c2cc([N+](=O)[O-])cc(C#N)c2F)c1Cl,LDWHNLKKGMBDOW-UHFFFAOYSA-N
rxn:4:205350:226729,N#Cc1c(-c2cnc(OC3CCOC3)nc2)cncc1C1CC1,LKQNELZNSHVCMD-UHFFFAOYSA-N
rxn:4:205990:222991,OC1CCCN(c2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)C1,GCKRXTPRCJJDSZ-UHFFFAOYSA-N
rxn:4:206000:222985,Cc1nc(C2CCCNC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,IZKXRFARKBQAON-UHFFFAOYSA-N
rxn:4:206042:223312,C[Si](C)(C)C#Cc1cnc(-c2ccc(C3CNC3)cc2)nc1,MYONRXZDWVTTLF-UHFFFAOYSA-N
rxn:4:207290:226134,Cc1c(-c2ccc3c(/C=C/[N+](=O)[O-])c[nH]c3c2)cc(C#N)cc1C1CC1,KRGIPHXLIUDELU-VOTSOKGWSA-N
rxn:4:208143:225684,Cc1nc(C2CCOCC2)ccc1-c1cncc([N+](=O)[O-])c1Cl,HINVWHJDXXKZFF-UHFFFAOYSA-N
rxn:4:209731:228470,O=[N+]([O-])c1ccc(Cl)c(-c2ccc(C3CCCCC3)nn2)c1,DDWNSSHJOMIGLW-UHFFFAOYSA-N
rxn:4:209970:225201,O=[N+]([O-])c1cc(-c2ccc(OC3CCCC3)c(F)c2F)cc2[nH]ccc12,HYJONWLHLYZZIW-UHFFFAOYSA-N
rxn:4:211268:222803,Cc1nc(Cl)nc(C)c1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,DCLHUTJSKLIFOQ-UHFFFAOYSA-N
rxn:4:175943:223242,CCCCc1ccc(-c2ccc(-c3ccnc(C4CCNC4)c3)cc2)c(F)c1,NFSXGWMTSYQDMG-UHFFFAOYSA-N
rxn:4:176958:223199,c1cc(-c2ccc(OCC3CC3)cc2)cc(C2CCNC2)c1,MSSSGWQQXKLFMK-UHFFFAOYSA-N
rxn:4:181016:223200,Fc1cc(-c2ccc(C3CCNC3)cc2)c(Cl)cc1C(F)(F)F,ZKXQDRPDTFSIBG-UHFFFAOYSA-N
rxn:4:181286:226025,CCc1ccc(-c2cnc(OC3CCOC3)nc2Cl)cc1F,KBFRMGRKAWVFID-UHFFFAOYSA-N
rxn:4:181357:223240,CC(F)(F)c1ccc(-c2ccc(C3CCNC3)nc2)cc1F,IALRGARZNCYBCI-UHFFFAOYSA-N
rxn:4:181554:226730,CC(=O)c1cc(-c2cnc(OC3CCC3)nc2Cl)cc(C)c1F,RLNDDEMRMNCVFV-UHFFFAOYSA-N
rxn:4:186406:225315,O=C(c1cc(OC(F)(F)F)cc(-c2cnc(-c3ccccc3F)nc2Cl)c1)N1CCC1,UAYKDLXWSBTJMR-UHFFFAOYSA-N
rxn:4:192841:223000,Fc1cc(-c2cc(Cl)c(-c3ccc(C(F)(F)F)cc3)cn2)ccc1C1CCCNC1,KACOCRGZKWRLNW-UHFFFAOYSA-N
rxn:4:195039:222803,O=[N+]([O-])c1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cc1,NDNUVDJDBDQRGZ-UHFFFAOYSA-N
rxn:4:195081:223002,O=[N+]([O-])c1cc(-c2ccc(C3CCNCC3)cc2F)ccc1F,KCBBBQRHYNRYMH-UHFFFAOYSA-N
rxn:4:195097:225724,CN(C)CCOc1ccc(-c2ccc(C(F)F)nc2Cl)cc1F,NVAMYGHKIQXJCI-UHFFFAOYSA-N
rxn:4:195197:225723,CN(C)CCOc1ccc(-c2ncc(C(F)(F)F)cc2Cl)cc1Cl,PPFFGLXCWRQNFS-UHFFFAOYSA-N
rxn:4:195264:223000,Fc1cc(-c2cnc(C3CC3)s2)ccc1C1CCCNC1,KRVSMIUGUBTBGN-UHFFFAOYSA-N
rxn:4:195543:226432,Cc1ccc(-c2ccc(C3CCCC3)nc2F)cc1[N+](=O)[O-],ZNBOPIWFVFASDG-UHFFFAOYSA-N
rxn:4:195598:227497,Cc1nc(OC(C)C)ncc1-c1ccc(N=C=S)c(C)c1Cl,BCHFDDUONKYHNC-UHFFFAOYSA-N
rxn:4:195600:227304,Cc1cc(OC(C)C)ncc1-c1cc(F)c(N=C=S)cc1C,XVZCYDYFNGKCGL-UHFFFAOYSA-N
rxn:4:195612:227696,COC(=O)c1ccc(-c2cc(C)c(Cl)c([N+](=O)[O-])c2)c(F)n1,OFNXVPJMVPTUKW-UHFFFAOYSA-N
rxn:4:195616:222925,Cc1c(F)cc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cc1[N+](=O)[O-],ZIHABHZCKWDNNL-UHFFFAOYSA-N
rxn:4:195619:223242,Cc1cc(F)cc([N+](=O)[O-])c1-c1ccnc(C2CCNC2)c1,JQUDOCNTPUJLMH-UHFFFAOYSA-N
rxn:4:195704:222985,Cc1nc(C2CCCNC2)ccc1-c1cc([N+](=O)[O-])c(F)c(C)c1F,FXOPCHGPNPOLCN-UHFFFAOYSA-N
rxn:4:195816:226572,COc1ncc(-c2cnc(OC3CCCC3)nc2)c(C)c1Cl,ZDLOVSBNKYIHQA-UHFFFAOYSA-N
rxn:4:196285:226508,CC1(c2cncc(-c3ccc(OCC4CC4)nc3F)c2)CC1(F)F,QWDLHQQGHWBEKC-UHFFFAOYSA-N
rxn:4:196858:228224,Cc1cc(C#N)cc(-c2cnc(C3CCOCC3)cc2Cl)c1Cl,MOYAPQZAXREDRS-UHFFFAOYSA-N
rxn:4:197180:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(C(F)(F)F)c2cc[nH]c12,NRGOYORVSQQVJM-UHFFFAOYSA-N
rxn:4:201205:225648,Cc1ccc(-c2ncc(-c3cc([N+](=O)[O-])cnc3OCC(F)(F)F)cn2)cc1,VVKUPAWAEMXILK-UHFFFAOYSA-N
rxn:4:201287:226966,CC(F)(F)COc1ncc(-c2ccc3c(c2)C(=O)CCC3)cc1C#N,WDGOOYGNKKOKQC-UHFFFAOYSA-N
rxn:4:201287:228336,COc1ncc(-c2cnc(OCC(C)(F)F)c(C#N)c2)cc1SC,KKQKPYXJEFCZQV-UHFFFAOYSA-N
rxn:4:202964:226340,CCCOc1cnc(-c2cc(C#N)cc(C3CC3)c2Cl)nc1,VTNZPFMYDKLHFU-UHFFFAOYSA-N
rxn:4:204990:225674,N#Cc1c(F)c(F)c(C#N)c(-c2cnc(C3CCCCC3)cc2F)c1F,LEOVQWDAJSKHJE-UHFFFAOYSA-N
rxn:4:205045:225806,N#Cc1cc([N+](=O)[O-])cc(-c2cnc(OC3CCCC3)cc2F)c1F,ULMUSYRXLFWWLH-UHFFFAOYSA-N
rxn:4:205110:225201,COc1ncc(-c2ccc(OC3CCCC3)c(F)c2F)cc1C#N,MLPWFIQBIWJEGX-UHFFFAOYSA-N
rxn:4:208176:223000,Fc1cc(-c2cnc(C(F)(F)F)cn2)ccc1C1CCCNC1,YZTRJAANGAOGRR-UHFFFAOYSA-N
rxn:4:208240:222925,O=[N+]([O-])c1cc[n+]([O-])c(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c1,XPJNVXJEOPYZGZ-UHFFFAOYSA-N
rxn:4:208306:225923,Cc1ccc(-c2cnc(OC3CCCC3)nc2Cl)c(C#N)n1,KVEBQKYWLFFCKK-UHFFFAOYSA-N
rxn:4:211234:222803,Cc1nc(F)nc(F)c1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,YNGMLECMWAUUMQ-UHFFFAOYSA-N
rxn:4:217311:224904,O=C(c1ccc(-c2cc([N+](=O)[O-])cc3cn[nH]c23)cc1)C1CCCCC1,HUKYMIQBYWWZER-UHFFFAOYSA-N
rxn:4:222389:174491,CC1(C)COC(CCCC(=O)c2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cc2)OC1,AOPQYPUALURBAQ-UHFFFAOYSA-N
rxn:4:173871:223365,COc1cc(OCC(F)(F)C(F)F)ccc1-c1cc2[nH]ncc2cc1F,NGTDPXXGXYNTMC-UHFFFAOYSA-N
rxn:4:174976:223311,C#Cc1cc(OCC2CC2)ccc1-c1cccc(C2CNC2)c1,JGHDHBYAAUQIKS-UHFFFAOYSA-N
rxn:4:176376:223311,FC(F)(F)COc1ccc(-c2cccc(C3CNC3)c2)cc1,JESIEKVQGSZMNG-UHFFFAOYSA-N
rxn:4:179733:227490,CC(=O)c1cc(-c2cnc(OC(C)(C)C)nc2)cc(C(C)(F)F)c1,YDLPPXNRTADSHK-UHFFFAOYSA-N
rxn:4:188097:223240,N#Cc1cc(OC(F)(F)F)ccc1-c1ccc(C2CCNC2)nc1,OMEMOKGFKKWZGX-UHFFFAOYSA-N
rxn:4:188746:228179,COCc1cc(F)cc(-c2ccc(OCC3CC3(F)F)cn2)c1,BQXYJOWMIGRCTG-UHFFFAOYSA-N
rxn:4:188746:228343,COC(=O)c1sc(-c2ccc(OCC3CC3(F)F)cn2)cc1C,YZBRBFNJCFFMCU-UHFFFAOYSA-N
rxn:4:191725:223200,Cc1cc(OC(F)F)ncc1-c1ccc(C2CCNC2)cc1,RSWRZACIOVMVFP-UHFFFAOYSA-N
rxn:4:192520:228216,Cc1cc(-c2cncc(C3CC3)c2Cl)cnc1OC1COC1,ZODOYOPPSXLIDX-UHFFFAOYSA-N
rxn:4:192580:227690,COc1cc([N+](=O)[O-])ccc1-c1cnc(OC2CCSC2)c(F)c1,UIXLWTHBZHLIGW-UHFFFAOYSA-N
rxn:4:192580:228709,Cc1cc(-c2cnc(OC3CCSC3)c(F)c2)cc(C#N)n1,MWGQSVVJEAOBOF-UHFFFAOYSA-N
rxn:4:195065:223000,Fc1ccc(N=C=S)cc1-c1ccc(C2CCCNC2)c(F)c1,AHEVLZSFFKGSHK-UHFFFAOYSA-N
rxn:4:195068:222987,Cc1nc(C2CCNCC2)ccc1-c1ccc(N=C=S)c(F)c1,QLJHBSMQBZSCPE-UHFFFAOYSA-N
rxn:4:195125:223004,Fc1cc(-c2cc(C(F)F)cnc2F)ccc1C1CCNCC1,OFQDDWXDACOJDD-UHFFFAOYSA-N
rxn:4:195146:222596,O=C(Nc1ccc(F)c(Cl)c1)c1cccc(-c2ccc(N=C=S)c(F)c2Cl)c1,KXBURYTYWDISIE-UHFFFAOYSA-N
rxn:4:195161:226432,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(C3CCCC3)nc2F)c1,CXVRRDWMSPZBBW-UHFFFAOYSA-N
rxn:4:195600:223128,Cc1cc(N=C=S)c(F)cc1-c1ccc(CNC2CC2)c(F)c1,OQFKWDBJFWGPSD-UHFFFAOYSA-N
rxn:4:195604:222925,Cc1c(N=C=S)ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c1F,BGULJVFSXHDRPX-UHFFFAOYSA-N
rxn:4:195643:225868,Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCOCC3)c(F)c2)c1F,LOCBKLUULNGEBQ-UHFFFAOYSA-N
rxn:4:195704:226665,Cc1c(F)c(-c2cnc(C3CCCOC3)nc2)cc([N+](=O)[O-])c1F,BLTHZGASEKISHX-UHFFFAOYSA-N
rxn:4:195735:223004,Fc1cc(-c2ccc(C3CC3)cn2)ccc1C1CCNCC1,PTMSQORQYYDNQO-UHFFFAOYSA-N
rxn:4:195844:223312,FC1(F)CC(c2csc(-c3ccc(C4CNC4)cc3)n2)C1,JKXGVZPADKFIKT-UHFFFAOYSA-N
rxn:4:195846:226587,Fc1cc(OC2CCC2)ncc1-c1ccnc(C2CC2(F)F)c1,IGNZNLZAMAWMGU-UHFFFAOYSA-N
rxn:4:195859:223185,FC1(F)CC1c1ccnc(-c2cnc(C3CNCCO3)nc2)c1,ZZUWVHHXNQQGTD-UHFFFAOYSA-N
rxn:4:196868:223274,CNC(=O)c1ccc(-c2ccc(C3CCCCO3)nc2F)c(Cl)c1,HZHQKENPTMTTHY-UHFFFAOYSA-N
rxn:4:198289:225601,Cc1c(Cl)ncc(-c2ccc(C3(C#N)CCC3)cc2F)c1F,LQHNDSSJKMWXKP-UHFFFAOYSA-N
rxn:4:201287:229094,Cc1ncc(-c2cnc(OCC(C)(F)F)c(C#N)c2)c(C)n1,SVBLDAFDJQGKDW-UHFFFAOYSA-N
rxn:4:202921:226730,COc1ncc(-c2cnc(OC3CCC3)nc2Cl)cc1CC#N,GNVPOTYKEQOAAR-UHFFFAOYSA-N
rxn:4:203900:224331,COc1ccc(C(=O)N2CCN(C)CC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,UZOCLGVJOQINEY-UHFFFAOYSA-N
rxn:4:204979:222925,FC(F)Oc1cnc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cn1,TUDWXISCQJNWKR-UHFFFAOYSA-N
rxn:4:205689:227779,O=[N+]([O-])c1cc(F)c(F)c(-c2cnc(OC3CCOC3)nc2Cl)c1,KMWONIFYBFQMNH-UHFFFAOYSA-N
rxn:4:208339:222847,N#Cc1cc(-c2cnc(S(F)(F)(F)(F)F)nc2)cc(C2CCCNC2)c1,AJTGDGYDEWCGHF-UHFFFAOYSA-N
rxn:4:208667:224764,O=C(c1ccc(-c2cnc(-c3ccoc3)nc2Cl)c(F)c1)N1CCOCC1,SJPPOKIMTBFCCU-UHFFFAOYSA-N
rxn:4:209962:225320,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)c(F)c2F)cc2cc[nH]c12,OBYMPLVDILYJHI-UHFFFAOYSA-N
rxn:4:215320:225199,N#Cc1ncc([N+](=O)[O-])cc1-c1cc(F)c(OC2CCCC2)c(F)c1,QVAWVLXOYRKITQ-UHFFFAOYSA-N
rxn:4:217335:225053,CC1CCCCN1c1ccc(-c2cc3[nH]ncc3cc2[N+](=O)[O-])c(F)c1,UABAFFXIPCSVQB-UHFFFAOYSA-N
rxn:4:217338:225056,CC1CCCN(c2ccc(-c3cc([N+](=O)[O-])cc4[nH]ncc34)c(F)c2)C1,SDWIMDNPTHXJNU-UHFFFAOYSA-N
rxn:4:217340:225633,O=[N+]([O-])c1cc(-c2ccc(N3CCCCCC3)nc2)c2[nH]cnc2c1,XOYNXSXJCLKQGG-UHFFFAOYSA-N
rxn:4:173871:223327,COc1cc(OCC(F)(F)C(F)F)ccc1-c1ccc2nc(C)[nH]c2c1,BFNDAROSNIUDMM-UHFFFAOYSA-N
rxn:4:180052:225900,CN(C)Cc1ccc([N+](=O)[O-])cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cc1,OJUUZNAZXOFWRH-UHFFFAOYSA-N
rxn:4:181444:226730,Fc1c(-c2cnc(OC3CCC3)nc2Cl)cccc1C1CC1,KTRLNTQIGCSWMR-UHFFFAOYSA-N
rxn:4:188113:223242,FC(F)COc1ccc(-c2ccnc(C3CCNC3)c2)nc1,PMQPLHZBIUVMPI-UHFFFAOYSA-N
rxn:4:188744:228492,COc1cc(-c2c(F)cc(F)c(F)c2F)ccc1C=C[N+](=O)[O-],RQTARDRNIOTHJV-UHFFFAOYSA-N
rxn:4:188746:228599,COc1ccc(-c2ccc(OCC3CC3(F)F)cn2)cc1C,UBFQYUFYUVZRST-UHFFFAOYSA-N
rxn:4:189410:224331,CN(Cc1cc(F)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1)C1CC1,CXQBDYOKTCQTPW-UHFFFAOYSA-N
rxn:4:191637:223200,O=[N+]([O-])c1cc(C(F)(F)F)c(F)cc1-c1ccc(C2CCNC2)cc1,JDVZUXMRWQADJJ-UHFFFAOYSA-N
rxn:4:192048:227628,O=C(c1cncc(-c2cnc(C3CCC3)nc2Cl)c1)C1CC1,PTCHMAYSCSYLTD-UHFFFAOYSA-N
rxn:4:193241:224013,O=C(c1ccc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1)N1CCOCC1,HTZOGRCVJQUYOW-UHFFFAOYSA-N
rxn:4:193241:226814,O=C(c1ccc(F)c(-c2cnc(-c3ccco3)nc2Cl)c1)N1CCOCC1,GAFGURDOSQPVRL-UHFFFAOYSA-N
rxn:4:193304:225321,CCOC(=O)c1cnn2cc(-c3cc(C(C)(C)C)cc(C(C)=O)n3)cnc12,OIYODMIIKSKECP-UHFFFAOYSA-N
rxn:4:193339:224013,Fc1ccc(CN2CCOCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,REHOJWUHVINPEW-UHFFFAOYSA-N
rxn:4:193345:222652,O=C(Nc1ccc(Cl)cc1)c1ccc(-c2cc(F)cc(CN3CCOCC3)c2)cc1,HYQTXVNXEZKUSR-UHFFFAOYSA-N
rxn:4:193712:223241,O=C1C(=Cc2ccc(F)cc2)SC(=S)N1c1ccc(-c2cncc(C3CCNC3)c2)cc1,OFPFJFLSBQOZRW-UHFFFAOYSA-N
rxn:4:195000:225723,CN(C)CCOc1ccc(-c2ccc(C#N)c(F)c2F)cc1Cl,YERDXWWSYCCPIB-UHFFFAOYSA-N
rxn:4:195098:223004,Fc1cc(-c2cnc(Cl)cc2C(F)F)ccc1C1CCNCC1,MTXMACFKYQAZMS-UHFFFAOYSA-N
rxn:4:195195:223004,Fc1cc(-c2ccc(C(F)(F)F)nc2Cl)ccc1C1CCNCC1,JHMBSPLPKRUKTQ-UHFFFAOYSA-N
rxn:4:195467:226730,Cc1cc(C#N)cc(Cl)c1-c1cnc(OC2CCC2)nc1Cl,RHRWCKMYQSQPQE-UHFFFAOYSA-N
rxn:4:195704:223131,Cc1c(F)c(-c2ccc(N3CCNCC3)cc2)cc([N+](=O)[O-])c1F,SLDLLBDZVYTJCN-UHFFFAOYSA-N
rxn:4:195794:223002,Fc1cc(C2CCNCC2)ccc1-c1cc(Cl)c(C2CC2)cn1,AHQKOXJQGRHFHO-UHFFFAOYSA-N
rxn:4:195810:226729,Fc1c(-c2cnc(OC3CCOC3)nc2)ccnc1C1CC1,YGARSAWXZBUEGC-UHFFFAOYSA-N
rxn:4:196227:226730,Cc1c(-c2cnc(OC3CCC3)nc2Cl)cncc1C1CC1,PFARMLGBDTYPNS-UHFFFAOYSA-N
rxn:4:198158:222803,Fc1cc(Cl)ncc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,AQWMVLRGVAOKDI-UHFFFAOYSA-N
rxn:4:198187:222803,Fc1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(Cl)c1F,JXWZLGRGSKLOPG-UHFFFAOYSA-N
rxn:4:198187:222892,COc1cc(N2CCNCC2)ccc1-c1cnc(F)c(F)c1Cl,JZNWOHDCLTXAAC-UHFFFAOYSA-N
rxn:4:203190:227233,COc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)ccc1CC#N,SPPVSVGNMBBYET-UHFFFAOYSA-N
rxn:4:205045:225688,N#Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCCC3)c(Cl)c2)c1F,WAKIMQHPUOUADN-UHFFFAOYSA-N
rxn:4:205647:228216,Cc1nc(OC2COC2)ncc1-c1cncc(C2CC2)c1Cl,SVVDLECVXIBVRK-UHFFFAOYSA-N
rxn:4:206044:228230,Clc1cc(-c2cnc(OC3CCCC3)nc2)cnc1C1CC1,CBKVXYCPEWUISY-UHFFFAOYSA-N
rxn:4:208359:222925,COc1cc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)n(C)n1,LGCJQXUOOSIWCS-UHFFFAOYSA-N
rxn:4:209956:225300,N#Cc1c[nH]c2cc(F)c(-c3ccc(OC4CCOCC4)nc3F)cc12,JAYWRWWWQWPLEW-UHFFFAOYSA-N
rxn:4:211140:222803,FC(F)(F)c1cc(-c2cnc(Cl)cn2)ccc1C1CCNC1,XKKVLGBLBDBVJD-UHFFFAOYSA-N
rxn:4:211521:222803,FC(F)(F)c1cc(-c2ccc3ccnn3c2Cl)ccc1C1CCNC1,IZWQSMPOYKVKBA-UHFFFAOYSA-N
rxn:4:211646:222803,Fc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cc2[nH]nc(Cl)c12,IGBZBFNYCQIYAA-UHFFFAOYSA-N
rxn:4:211691:222803,Cc1nc2cc(-c3ccc(C4CCNC4)c(C(F)(F)F)c3)cnc2o1,DAALFCCWIBHJFW-UHFFFAOYSA-N
rxn:4:216140:224764,O=C(c1ccc(-c2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cn2)c(F)c1)N1CCOCC1,NLGACPAEVVNWOX-UHFFFAOYSA-N
rxn:4:222854:206000,COc1ccc(C2CCCNC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,MONQYXMYBCITPM-UHFFFAOYSA-N
rxn:4:224331:192718,Fc1ccc(CN2CCC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,DQYVMVCWLXWECJ-UHFFFAOYSA-N
rxn:4:226134:205473,Cc1c(-c2cnc(OC3CCC3)cn2)cc(C#N)cc1C1CC1,NZKVWUUIBPQXQV-UHFFFAOYSA-N
rxn:4:179124:223241,COc1c(C(F)(F)F)ccc(-c2cncc(C3CCNC3)c2)c1F,SAPYRNUPOBHFMR-UHFFFAOYSA-N
rxn:4:179442:226382,COc1c(F)cc(-c2cnc(C3CCCCC3)nc2)cc1C(C)=O,XWQFAZXKWWHKQW-UHFFFAOYSA-N
rxn:4:179624:223312,FC(F)(c1ccc(-c2ccc(C3CNC3)cc2)cc1)C1CC1,XRIBULFIYBDVNL-UHFFFAOYSA-N
rxn:4:180301:222405,CSc1c(-c2cccc(C3NC(=O)NC3=O)c2)ccc(C2(C)OCCO2)c1F,TZSVKXQGMNPNPN-UHFFFAOYSA-N
rxn:4:180922:223062,FCc1cc(-c2cnc(C3CCNCC3)cc2F)ccc1F,HPCYZXVHVJWFGI-UHFFFAOYSA-N
rxn:4:181646:226730,O=C1CC(c2ccc(-c3cnc(OC4CCC4)nc3Cl)c(F)c2)C1,ODDGNOBSMDUNBO-UHFFFAOYSA-N
rxn:4:181922:226730,C[Si](C)(C)c1c(F)c(F)c(-c2cnc(OC3CCC3)nc2Cl)c(F)c1F,IISNXZVZZQACNU-UHFFFAOYSA-N
rxn:4:188746:228172,CCOc1cccc(-c2ccc(OCC3CC3(F)F)cn2)c1F,YKKNYCCSQCQMFZ-UHFFFAOYSA-N
rxn:4:190307:223241,CC1CCN(CCc2cc(-c3cncc(C4CCNC4)c3)ccc2Cl)CC1,RCSJGWDVUTZFJO-UHFFFAOYSA-N
rxn:4:191259:222925,FCOc1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)nc1,LWOIGYRMXIWUPM-UHFFFAOYSA-N
rxn:4:192485:226155,CCC(C)c1ccc(-c2cc(C(C)=O)cc(C3CC3)c2)c(F)n1,PECSVNLIQFUKOG-UHFFFAOYSA-N
rxn:4:193076:228216,Fc1cc(-c2cncc(C3CC3)c2Cl)cnc1OC1CCOCC1,VLAGSPUCEURVRZ-UHFFFAOYSA-N
rxn:4:194582:223312,FS(F)(F)(F)(F)c1ccc2[nH]c(-c3ccc(-c4ccc(C5CNC5)cc4)cc3)cc2c1,WOXSVHWYJNFJEC-UHFFFAOYSA-N
rxn:4:195600:222925,Cc1cc(N=C=S)c(F)cc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,PXUILULNWPKJBD-UHFFFAOYSA-N
rxn:4:195600:223127,Cc1cc(N=C=S)c(F)cc1-c1ccc(CNC2CC2)cc1F,MOGYTIMSKGNXPF-UHFFFAOYSA-N
rxn:4:195704:225684,Cc1nc(C2CCOCC2)ccc1-c1cc([N+](=O)[O-])c(F)c(C)c1F,JNBXFNWLRRBQEQ-UHFFFAOYSA-N
rxn:4:196246:226730,Fc1c(-c2cnc(OC3CCC3)nc2Cl)ccnc1C1CCC1,NEQWTVGQCBIDBL-UHFFFAOYSA-N
rxn:4:196284:226730,CC1(c2cc(-c3cnc(OC4CCC4)nc3Cl)ccn2)CC1(F)F,HZFFRYDJNQMKBP-UHFFFAOYSA-N
rxn:4:196867:227793,O=[N+]([O-])c1cc(-c2ccc(C3CCOCC3)nc2F)c(F)cc1Cl,DQKADOILGBURMH-UHFFFAOYSA-N
rxn:4:196884:228216,Fc1cc(N2CCOCC2)cc(F)c1-c1cncc(C2CC2)c1Cl,YEWMLAXTLUZDCT-UHFFFAOYSA-N
rxn:4:198287:225923,Cc1c(-c2cnc(OC3CCCC3)nc2Cl)cnc(Cl)c1F,XDUYPZZGLJZKTE-UHFFFAOYSA-N
rxn:4:198835:222925,Fc1c(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cc2cnccc2c1F,XORPGRSGEBZHGB-UHFFFAOYSA-N
rxn:4:202851:226132,Cc1cc(C2(C#N)CC2)ccc1-c1cnc(OCC(F)F)nc1,TVSUJEUAWJRFEX-UHFFFAOYSA-N
rxn:4:202856:227972,FC(F)(F)COc1cnc(-c2cncc(C3CCC3)c2)cn1,YRFOGPALUIUILX-UHFFFAOYSA-N
rxn:4:204990:224610,CCCCc1nc(-c2ccc(-c3c(F)c(C#N)c(F)c(F)c3C#N)cc2)no1,SKMSXKASZLTHBX-UHFFFAOYSA-N
rxn:4:205045:226505,CC(C)COc1ncc(-c2cc([N+](=O)[O-])cc(C#N)c2F)cc1Cl,ZCNUZMHKYBMKCD-UHFFFAOYSA-N
rxn:4:206000:225172,Fc1ccc(CN2CCOCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,WQLCDJRBZMGNRF-UHFFFAOYSA-N
rxn:4:206055:226320,N#CC1(c2ccc(F)c(-c3cnc(OC4CCCC4)nc3Cl)c2)CC1,PWUVRLBUOVIWLE-UHFFFAOYSA-N
rxn:4:208245:222803,O=[N+]([O-])c1cc(Cl)[n+]([O-])cc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,USPCKEMTMBVJFI-UHFFFAOYSA-N
rxn:4:208624:224008,O=C(c1cc(-c2cncc(-c3cscn3)c2)cc([N+](=O)[O-])c1)N1CCOCC1,SIYMJIMHOUTNMG-UHFFFAOYSA-N
rxn:4:209435:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cnc(C3CCCC3)cn2)c1,YKJIBMZKTJSKAS-UHFFFAOYSA-N
rxn:4:209753:226155,CC(=O)c1cc(-c2cnc(C3CCCCC3)nc2)cc(C2CC2)c1,ZLONITGMCJYCBH-UHFFFAOYSA-N
rxn:4:210242:225499,Cc1nc2cc(-c3ccc(C4CCCCC4)cc3F)cc([N+](=O)[O-])c2o1,AXTGJDNGLHZGFH-UHFFFAOYSA-N
rxn:4:215960:224331,Cc1cc(N2CCN(C)CC2)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1[N+](=O)[O-],ZNCZYFCTQBDQTQ-UHFFFAOYSA-N
rxn:4:217340:224251,CC1CCCN(C(=O)c2ccc(-c3cc([N+](=O)[O-])cc4nc[nH]c34)c(F)c2)C1,TVVYSGZCPBFXKP-UHFFFAOYSA-N
rxn:4:224372:206000,O=C(c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1)N1CCCC1,OLDCRBACQKOJIX-UHFFFAOYSA-N
rxn:4:227893:185754,CN(C)Cc1cccc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)c1,XTZVUMLBBSMUHC-UHFFFAOYSA-N
rxn:4:176378:223279,FC(F)(F)COc1cccc(-c2cnc(C3CCCN3)nc2)c1,YBLSZEDTSGDHCU-UHFFFAOYSA-N
rxn:4:178668:223240,Fc1cc(OC(F)(F)F)ccc1-c1ccc(C2CCNC2)nc1,WJJAEWKQVZRENP-UHFFFAOYSA-N
rxn:4:179212:225923,CCC(=O)c1ccc(F)c(-c2cnc(OC3CCCC3)nc2Cl)c1,PRRNGQUKXWKNIR-UHFFFAOYSA-N
rxn:4:179438:226382,COC(=O)c1cc(-c2cnc(C3CCCCC3)nc2)cc(F)c1C,AHYBMVDHGILIDH-UHFFFAOYSA-N
rxn:4:179733:226794,CC(=O)c1cc(-c2cnc(N3CCSCC3)nc2)cc(C(C)(F)F)c1,VFFORTOSRSBROK-UHFFFAOYSA-N
rxn:4:180084:227654,CC(=O)c1cc(-c2ccc(C3OCCO3)nc2)cc(C(C)C)c1,CGJPVUIBRQQAPE-UHFFFAOYSA-N
rxn:4:180958:223130,OC1CN(Cc2ccc(-c3ccc(C(F)F)c(F)c3)cc2)C1,YQWPUQRONVVOOX-UHFFFAOYSA-N
rxn:4:181523:226239,CCCOC(=O)c1ccc(-c2cc(C)cc(C(C)=O)c2)cc1,FNBFDSAETLDAFR-UHFFFAOYSA-N
rxn:4:181523:226323,CC(=O)c1cc(C)cc(-c2ccc(OC3CCCC3)nc2)c1,RRZRWAJNSXRTGN-UHFFFAOYSA-N
rxn:4:186545:225835,O=C(ON1C(=O)CCC1=O)c1cc(-c2cnc(-c3ccc(F)cc3)nc2)c(C(F)(F)F)cc1F,VHLHWSOMRQEHSK-UHFFFAOYSA-N
rxn:4:188138:223199,O=[N+]([O-])c1cc(OC(F)F)ccc1-c1cccc(C2CCNC2)c1,LRAXFDDDRQUGIQ-UHFFFAOYSA-N
rxn:4:191789:225802,COc1cc([N+](=O)[O-])cc(-c2ccc(OC3CCCC3)nc2F)c1Cl,QCFYCRMKNKMQIS-UHFFFAOYSA-N
rxn:4:191828:222998,COc1nc(C(F)(F)F)ccc1-c1cc(F)cc(C2CCCNC2)c1,KLCXWVPHIMTMBO-UHFFFAOYSA-N
rxn:4:192189:225802,COc1c(C)cc(-c2ccc(OC3CCCC3)nc2F)cc1[N+](=O)[O-],ZFQCJHRNBOQXMS-UHFFFAOYSA-N
rxn:4:192580:228756,CSc1ccc(-c2cnc(OC3CCSC3)c(F)c2)c(C)n1,GGPBKUKSMMSDPS-UHFFFAOYSA-N
rxn:4:193345:224386,Fc1cc(CN2CCOCC2)cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)c1,SBOMYTSQMRQXGM-UHFFFAOYSA-N
rxn:4:194582:222926,Cc1nc(N2CCCC(O)C2)ncc1-c1ccc(-c2cc3cc(S(F)(F)(F)(F)F)ccc3[nH]2)cc1,PZGAEIJMPDKEAE-UHFFFAOYSA-N
rxn:4:195062:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(N=C=S)cc1Cl,ICPXINCYUFTKGJ-UHFFFAOYSA-N
rxn:4:195642:225300,Cc1cc(F)c(-c2ccc(OC3CCOCC3)nc2F)cc1[N+](=O)[O-],AUBSNUNHSGMGBP-UHFFFAOYSA-N
rxn:4:195704:225208,Cc1nc(N2CCCC(C)C2)ncc1-c1cc([N+](=O)[O-])c(F)c(C)c1F,LHXNYPYBRKCYBL-UHFFFAOYSA-N
rxn:4:195811:226730,COc1ncc(-c2cnc(OC3CCC3)nc2Cl)c(F)c1C,GEVYTQMZAAMNMT-UHFFFAOYSA-N
rxn:4:195820:226025,Fc1c(-c2cnc(OC3CCOC3)nc2Cl)cnc(Cl)c1C1CC1,IRRCSNULKLWZCL-UHFFFAOYSA-N
rxn:4:195820:227502,CC(C)Oc1ncc(-c2cnc(Cl)c(C3CC3)c2F)cc1Cl,NZGWGKGRQHJOOZ-UHFFFAOYSA-N
rxn:4:195862:223062,Fc1cc(C2CCNCC2)ncc1-c1cncc(C2CC2(F)F)c1,GAYWOZFTXZROTN-UHFFFAOYSA-N
rxn:4:196226:226587,Cc1cc(C2CC2)ncc1-c1cnc(OC2CCC2)cc1F,WPMFNIGAHGZXPO-UHFFFAOYSA-N
rxn:4:196285:228330,CCOc1cc(-c2cncc(C3(C)CC3(F)F)c2)cnc1F,DPMLGTFSAZXYSJ-UHFFFAOYSA-N
rxn:4:196671:227278,N#CC1(c2ccc(-c3nccc(C4CCCC4)c3F)cn2)CC1,MYFOSADLVCNAOI-UHFFFAOYSA-N
rxn:4:196718:228216,O=C1CCOC(c2ccc(-c3cncc(C4CC4)c3Cl)nc2)C1,AWTUUCGBVCGRTO-UHFFFAOYSA-N
rxn:4:198286:225923,Cc1nc(Cl)c(F)cc1-c1cnc(OC2CCCC2)nc1Cl,OFULOHNISYKGAK-UHFFFAOYSA-N
rxn:4:201287:225579,CC(F)(F)COc1ncc(-c2ccc(-n3cccc3)cc2C#N)cc1C#N,VMSFZVNUYZLWMJ-UHFFFAOYSA-N
rxn:4:201294:227735,Cc1ncc(-c2cnc(OCC3CC3)c(C#N)c2)cc1C(F)(F)F,QXPVSPKLEAEUBG-UHFFFAOYSA-N
rxn:4:202306:222448,CCN1CCN(Cc2cc(-c3cc(C(=O)NCc4ccccc4)cc([N+](=O)[O-])c3)cc(C(C)(C)C)c2)CC1,ZZPYSJXLZQZPRV-UHFFFAOYSA-N
rxn:4:203190:227703,COC(=O)c1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cnc1F,YJUIHIPFFBSWPK-UHFFFAOYSA-N
rxn:4:205024:227381,N#Cc1ccc([N+](=O)[O-])cc1-c1cnc(C2CCCC2)nc1,MUYJPPIQPHXZJH-UHFFFAOYSA-N
rxn:4:205045:226448,N#Cc1cc([N+](=O)[O-])cc(-c2cnc(Cl)c(C3CCCC3)c2)c1F,JVZMMOJMPHJYRF-UHFFFAOYSA-N
rxn:4:205689:228226,Cc1c(Cl)cc(C#N)cc1-c1cnc(OC2CCOC2)nc1Cl,HUVGTLMROYCCTO-UHFFFAOYSA-N
rxn:4:206044:226023,Fc1c(-c2cnc(OC3CCCC3)nc2)ccc(Cl)c1OCC(F)F,YTNIGMDLRMCMKS-UHFFFAOYSA-N
rxn:4:207613:223179,CONC(=O)c1cc(-c2ccc(-c3nc4cc(S(F)(F)(F)(F)F)ccc4[nH]3)cc2)ccc1F,HGTHTEOZHXSKSR-UHFFFAOYSA-N
rxn:4:207613:223306,FS(F)(F)(F)(F)c1ccc2[nH]c(-c3ccc(-c4ccc5c(c4)CNCC5)cc3)nc2c1,VUFVIUFNRYUAIW-UHFFFAOYSA-N
rxn:4:208333:222925,Cc1c(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cnn1C(F)(F)F,DVCWMLMCBDRMLW-UHFFFAOYSA-N
rxn:4:209698:224980,O=C1CCCCN1c1ccc(-c2cc(C3CC3)cc(-n3cccn3)c2)cn1,YUJXSJFJTBDXEH-UHFFFAOYSA-N
rxn:4:211294:222699,FC(F)(F)c1cc(-c2cnc3scnc3c2)ccc1C1CCCNC1,PKHVYUPRIOJXET-UHFFFAOYSA-N
rxn:4:224331:197043,CN1CCC(c2cccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c2)CC1,OZEFSSWBQGMMIC-UHFFFAOYSA-N