Molecule_ID,SMILES,InChI_Key
011B099F68FF7884_9838F09539A43C2A_6026_UN,FC1=C(C=CC(=C1)[S](=O)(=O)N2CC=CC23CCCCC3)Cl,ZRCVJXXAZSCHSI-UHFFFAOYSA-N
0146E0580228F775_15279D963593B421_6035_UN,CN1[C@H]4CC[C@@H]1C[C@H](OC2=N[N](C=C2)C3=CC=C(C=C3)Cl)C4,WPZBHEBUCISOKZ-ZSHCYNCHSA-N
019DFBC36C7DA190_6ABFF0E744417867_6039_UN,CCOC3CC(OCC2COC1(CCOCC1)O2)C34CCOCC4,PVSSQCLUPRBNHD-UHFFFAOYSA-N
03906836B38FD792_647F9D3820BE1AE5_6034_UN,CN2C(=O)N(C)C1=C(N(C(=N1)[N](=O)=O)C(CC)[S](=O)(=O)O)C2=O,ALGMCJZYXFNKMZ-UHFFFAOYSA-N
040CF1DA2467E397_EF45175E0E0E1773_6041_UN,COC(=O)C1=C(C2=C(S1)N=CN=C2NC3CONC3=O)C,XCUBTPXLIJJUCR-UHFFFAOYSA-N
04ABA4CE90B15917_8113AB4F8842FD1C_6038_UN,CCC1=CC(=CC=C1)SC(=O)C34CC2(F)CC(F)(CC(F)(C2)C3)C4,NQGJKHCFXYRVJH-UHFFFAOYSA-N
0586B4650B438F0B_8514EA34BF9BA36A_6008_UN,C1(=CC=C(C=C1)C2=C(C=CC=C2)F)C4=CC3=C(CCCC3)NC4=O,ITSYUQGZKXJMDN-UHFFFAOYSA-N
06BF64BD494D3AB8_5E640ABCF9C19ABC_6038_UN,N(CCCC1C=NNC1=O)C(=O)C23CCC(CC2)N3CC4=CC=CC=C4,SWYGPTVZCDPLSD-UHFFFAOYSA-N
06F9B0BEB6180A6A_313FFFE30A8E96AC_6034_UN,BrC1=CN(C2=C1C=CC=N2)C[C@@H]4[C@@H](C3=CN=C[N]3C)N(CCC4)C5CC5,JAIHNJRLJBWNAQ-KUHUBIRLSA-N
07E14566A58E12DD_B30C313749AB0EDF_6031_UN,CC1=C(C=C(C(=C1)C(=O)OCC(NCC2=CC=CC=C2)C3CC3)Cl)F,TUGDBXWGXXCDIC-UHFFFAOYSA-N
08538FD08A65806D_3036F11FD3F8C33F_6035_UN,O(C3CCC4C1CC(C2OC12)C34)C5=C(C=CC(=C5)C(C)(C)C)I,BPVKOGZIHXRSIW-UHFFFAOYSA-N
098975042E4FB135_30CC6E68B33BC443_6039_UN,CN1[C@@H](COCC1)COCC3COC2(CCOCC2)O3,HVHGHJSYADWLPF-UEWDXFNNSA-N
0AAFB5161479941E_FD02F7ABA21D9EE2_7009_UN,CC(Cl)C(=O)NC1=CC=C(C=C1)[S](=O)(=O)NC(=O)CNC(=O)NC2=CC=CC=C2,LOXOKDCTFRGLIA-UHFFFAOYSA-N
0B28A89A543C20FE_015D48687E14FEEA_6039_UN,CCN3CCOC(CCOCC1CC(=NO1)C2CC2)C3,FHKGCSUHMMXVCL-UHFFFAOYSA-N
0D37DCD9FDCBA5D5_3B0C5AFFCA4F5FC2_6039_UN,CC5(C)COC4(C[C@@H]3CC(OCC2CC1OCCC1O2)C[C@@H]3C4)OC5,RSAYGUHCSCXZMZ-CAPWYDJASA-N
0D920D8EF1DDD173_AD57068AED1E194B_6039_UN,CC5(C)COC4(C[C@@H]3CC(OCCC2COC1(CCCC1)O2)C[C@@H]3C4)OC5,QEKAYLCTEDHOOK-LPOKXYRGSA-N
0D95A1FF50900242_26F870B6613F0A96_6039_UN,CCCC(C)COCC3CC1(CC2(C1)OCCO2)CO3,UDNGDVHWDYEFQX-UHFFFAOYSA-N
0E05D214EE071489_A77D4F89949BA2D9_6039_DP,N1CCCCC1CCOCC3COC2(CCOCC2)O3,NZCKBYVKARKDAM-UHFFFAOYSA-N
0E56D624F0F3B485_A4ED7B0757318CC2_6039_UN,CC(C)C1COCCC1OCC3COC2(CCCC2)O3,CYYNBDDYKFFUNA-UHFFFAOYSA-N
0ED6C4FF102C99FE_C511438B5393E44C_6039_UN,O(C1CCOC(C1)C2CCOC2)CCC3OCCC3C,FRJWXNJELYDQRQ-UHFFFAOYSA-N
0FBC353DFFA2E899_8477AC1408BA4E2C_6039_UN,CC(OCC3CC1(CC2(C1)OCCO2)CO3)[C@@H]4CCCN4C,HVDPHEMGDGNDIB-NRXISQOPSA-N
1165A6D22FE10C04_9564410C2A1B7046_6039_UN,CCC(CC)(CC)COCC3CCC1(CCC2(CC1)OCCO2)O3,LRNZKBSNAUNWIF-UHFFFAOYSA-N
1175D1A99F8249F1_D3A529D1AC9AD307_6036_UN,COCC3(CN1[S](=O)(=O)C2=C(OCC1)C=CC=C2)CCCCO3,KCBFGHLXMOXWRG-UHFFFAOYSA-N
1186723E99B00F24_2B5FC1B35ADF1333_6038_UN,O(C1CC2CC1C3CC23)C(C(C)OC4=CC=C(C=C4)F)=O,APGFTHNZDSTKKO-UHFFFAOYSA-N
11EA3A3E7087CAA7_19A769600D893252_6038_UN,CC1=CC(=O)NC(=N1)N2CC(C2)NC([C@@H]3CCCO[C@H]3C(C)=C)=O,XQBOIIOFCBXYDF-HIFRSBDPSA-N
12B4C27411AE860F_3EB77080117BAFCA_6041_UN,FC1=CN=C(N=C1)[N]2C=C(C=N2)NC4C[C@H]3CCC[C@H](N3C)C4,IFIYHUHBIXSNTQ-LQDVMPOASA-N
14AD07F2AC443053_0D9F8022EE405FC9_6039_DP,N2CCC(OCCC1OCCC1C)C(C2)C3CCOC3,UDHZUDJBXNUFEW-UHFFFAOYSA-N
1511E41FFEF5C7A3_6F3B2C746C189FF2_6039_UN,CC(OCC2COC1(CCOCC1)O2)C3CCOCC3,FQWTZIOHSACIAW-UHFFFAOYSA-N
16156B78CBFF9FEF_4600E67E11CE91C5_6026_UN,C[N]1C=C(Br)C(=N1)[S](=O)(=O)NC2=C(C(OC)=O)SC(=C2)Cl,NCVOTELZGSIENQ-UHFFFAOYSA-N
183DA286063F1356_CB01AECDA7CB80A9_6026_UN,FC2=C1C(=C[NH]C1=CC=C2)[S](=O)(=O)N4C=CC3=NCCC3=C4,MEWDCJGOCLCARM-UHFFFAOYSA-N
188AE81BE9BA467B_6BADE26FFBE5263C_6039_UN,CC(OC[C@@H]2C[C@H]1COC[C@H]1O2)CC3CCCCN3C,LWTVDTGQBIVCGH-YLZDHBLKSA-N
1958FC52078BDD02_2A7502D2C68EAE06_6038_DP,N4CCCC5C(NC(=O)C2=C1C=C[N](C1=NC=N2)C3CC3)C45,VMQPVSRNBZGZFI-UHFFFAOYSA-N
1A217ED6554C22A1_90774BD148E33998_6041_DP,CN([C@H]1C[C@@H]2CC[C@H](C1)N2)C3=NC(=NC=C3)NC4=CC(=C(C=C4)I)F,GHGKCOSRRNBUBX-DABQJJPHSA-N
1B6576C0BFEA2A34_F9856C0E790FAAE0_6031_UN,O(C(=O)C1=CC(=C(C=C1)Cl)[N](=O)=O)CCCNC(=C2N=CC=CC2=O)O,OKSOMGDXFZTZOU-UHFFFAOYSA-N
1C42A5BC6CC560D1_46676DE64CCB8627_6038_DP,N(CC1=CN=C(N)S1)C(C4=C(C2C3CC2CN3)OC=N4)=O,KNPYEQKVTIGOCS-UHFFFAOYSA-N
1C729E6D834F4C57_59D273F70006DD62_6041_UN,CC(F)C1=CC=C(C=C1)NC2CC3CC2C4CCCC34,IAHZAOLTEJWAGT-UHFFFAOYSA-N
1F45BE63539B143E_1B54A0033F5F6294_7019_UN,C([C@@H]1C[C@H]2C[C@@H]1[C@@H]3O[C@H]23)=CC4=C([N](N=C4C)C5=NC=CC=C5)C,OBWWIYVCDOHVNW-KERGGTOXSA-N
1F6A7923677A70EC_41AC1D0CEC97A658_6031_UN,NCC[C@H](N)C(=O)OCC(=O)NNC(=S)NC1=CC=CC=C1,JEOJZWURABJVCE-JTQLQIEISA-N
1FDAC0BE79BB68E6_7B3F8632C894FDFD_6041_DP,CN([C@H]1C[C@@H]2CC[C@H](C1)N2)C3=NC(=CN=C3)NC4=C(C(=CC=C4)I)F,CQQNXUHZKPTIRZ-CLLJXQQHSA-N
20DE1F3C3BC278FC_E688C2EAFED2BEEF_6039_UN,CCCN1CCCC(C1)C(C)OCC2OCCC23CCC3,DKQSRSJJLIVQFJ-UHFFFAOYSA-N
231DD10EF3CEFD47_3C427D6DA7092F81_6039_UN,CCCC3CCC(OCC2CCC1(CCOCC1)O2)CC3,ZDVGEHSWNLMIEA-UHFFFAOYSA-N
23BEC7267723AF85_E6D9164EDD6930E7_6039_UN,CCOC3(COCC2COC1(CCOCC1)O2)CCOCC3,WNIALNUZWTUHJQ-UHFFFAOYSA-N
24010CE1F823D967_786ED7EFBC95F841_6039_UN,CC4(C)COC3(C[C@@H]2CC(OC[C@H]1CO1)C[C@@H]2C3)OC4,HJXRPPXHPRELQW-PIGZVRMJSA-N
24D3F061BDC9AE9A_EE616BFFAF327EA2_6038_DP,OC(=O)C(NC(=O)C1COC2COCC12)C3=CC=C(C=C3)F,COULLYXCGJJUAD-UHFFFAOYSA-N
2524253B90373F74_7172B616223241A7_6039_UN,O(C3CCC4C1CC(C2OC12)C34)CC5=C(C=CC(=C5)C)F,LDEBKJMSIFOAFO-UHFFFAOYSA-N
25319D59BD5AB9A8_5638419FA7C4F765_6041_UN,CC1=C(C(=C(C=N1)[N](=O)=O)NCC(OC)C2CCOC2)C,WNVYGSIDSXGDFO-UHFFFAOYSA-N
275752A44AB059BF_D643D023788166B4_6041_UN,O=[N]1=CC=C(C=C1)NC2CCOC(C2)C3=CC(=CC=C3)F,PJZGHBMCVTUMOA-UHFFFAOYSA-N
2764127A1BAA9C59_C5417F66564FEB60_6029_DP,N2C3C1CC(CC1C2)C3N[S](C4=CC(=C(C=C4)Cl)C(F)F)(=O)=O,XNCRYKXOLIROMF-UHFFFAOYSA-N
27D066BC3A407C73_A7A0ECA0700B6D39_6041_UN,O=[N](=O)C1=C(C=[N](C=C1)=O)NC2=CC=C[N]3N=CC=C23,IHLDUKISJAKECM-UHFFFAOYSA-N
27F65C20A7AF552C_12C3849BAC8BDE94_6039_UN,COCC5(COCC3CCC1(CCC2(CC1)OCCO2)O3)CC4OC4C5,ZQINVKKGMUOTEX-UHFFFAOYSA-N
29B869C3E2DA9A20_3655E5867854965B_6039_UN,CCOC2CC(OCCOC1CCCCO1)C23CCOCC3,RUDHUTCGZNMASO-UHFFFAOYSA-N
29C5D9FEE17CDDD9_AC50B48BE5097EB1_7009_UN,NC(=O)C1=C(C=CS1)[S](=O)(=O)NC(=O)C2=CSC(=N2)C(=O)NCC=C,HXEXMDHEPGCNDP-UHFFFAOYSA-N
2A20244B2399F1EB_48BAB385362EEF81_7009_UN,CC1=C(C=N[NH]1)[S](=O)(=O)NC(=O)C2=NC(=O)NC(=O)N2,LHWMUACXIBGHQO-UHFFFAOYSA-N
2A9860052953B46B_B2C2C38D63283E0F_2875_UN,N2=N[N](C1CCCCNC1=O)C=C2C3=C(SN=C3C)N,RLQXVZDICLYBEZ-UHFFFAOYSA-N
2BB9E0E65A6C70B8_FF08979EDA51D8D0_6039_UN,CCC(OCC3CC1(CC2(C1)OCCO2)CO3)C4CC4,ZQKLSVGFEWYKPP-UHFFFAOYSA-N
2BCDC16B9E76FE7E_E370D79A8A9E95C5_6039_UN,CN3CCOC(COCC2COC1(CCOCC1)O2)C3,XXWPOGCKFSTWLU-UHFFFAOYSA-N
2CB853B3CBD0DAFD_A5122754171AA723_7019_UN,C(C2C1CC3CC(C1)CC2C3)=CC4=CC(=CC(=C4)C)Cl,PCRMGXFCFONZLE-UHFFFAOYSA-N
2CE928CC9D61B537_0713C70EA7DCBD57_7022_UN,C1(=C(C=CC=C1Cl)Cl)N[C@@]34[C@@H]2OC(C)(O[C@@H]2[C@@H](CC3)C4)C,DDWFPKLLMASKIU-JBTNIPSDSA-N
2DDDC33A715B3869_955300BF894EA323_6039_UN,CC4(C)COC3(C[C@@H]2CC(OCC1COCO1)C[C@@H]2C3)OC4,UDNVXJZEKGDYLN-DGKWVBSXSA-N
2FA676318FC9B09A_5E637FDC3AC6C8D1_6039_UN,CC1CCCC(C1)C2CCCCC2OCCC(OCC)OCC,SZGNQGFPUGWLOO-UHFFFAOYSA-N
3217A7C04401C175_33F0A99C340E3B81_7019_UN,C([C@@H]1C[C@H]2C[C@@H]1[C@@H]3O[C@H]23)=CC5=C(C)N=C4C=CC=CC4=N5,XKILSUFZRMMYDP-VQOQZMAISA-N
33DCA4B492A9000D_309F9D83C1EAB112_6039_UN,CCOC3CC(OCC2CCCC1(CCOC1)O2)C34CCOCC4,DZITVRSEJXBJNB-UHFFFAOYSA-N
340DFADB77141BA6_B44BC74D74A60A4E_6039_UN,CCOC3CC(OCCC2COC1(CCCC1)O2)C34CCOCC4,CWEZNPRKMOKOFW-UHFFFAOYSA-N
34B0851410E4B563_F9151CCAD7640BD0_6041_UN,CC1=N[N](C)C2=C1C=NN=C2NC4C3C5CC6C3CC7C4C5C67,WTGUTGAXQTVVOP-UHFFFAOYSA-N
3520562D748A0035_204254DB33AE442C_6039_UN,CCCN4CCCC(OCC3CC1(CC2(C1)OCCO2)CO3)C4,VWLBYNKSRVHJJY-UHFFFAOYSA-N
360FCC3C5BC5FA5F_438E536426A0863B_6039_UN,CCOC2CC(OCC1CCOCO1)C23CCOCC3,QYFNUOOAUQQUPD-UHFFFAOYSA-N
374977ECF4183B69_21478A748FE526CA_7022_UN,C1(=CN=C(C=C1)[N](=O)=O)N3N=C(C=C(C2=NC(=CS2)C)C3=O)C,FWCSBFDFVFDPNB-UHFFFAOYSA-N
374FFE1FFC86D489_7108881BB73F3F50_6006_DP,CN([C@H]1C[C@@H]2CC[C@H](C1)N2)C3=NC(=NC=C3)C4=C(C=C(C=C4)C5=CC=CC=C5)F,CAXUAUXASCJHJA-ACDBMABISA-N
38520013EE1B3F59_9C9E21DF668DB190_7019_UN,C(C1CC2CC1C3CC23)=CC5=CC4=C(OC(C)C4C)C=C5,UVXQTRBBRUZQPA-UHFFFAOYSA-N
38605FAEE5F1AEE0_AC6D0128E9D30649_6039_UN,CCOC3CCCC(OCC2COC1(CCCC1)O2)C3,KNGXKTRIRDSYRS-UHFFFAOYSA-N
3892EF106351378F_64C2703DF0B79CF5_6031_UN,CC(C)(CC(=O)OCC#CCO[Si](C(C)(C)C)(C)C)C#N,VZWCGINOBBIRLU-UHFFFAOYSA-N
3B2516C859E15588_25040632834BFD6B_6039_UN,CC4(C)COC3(C[C@@H]2CC(OCCC1CCCCO1)C[C@@H]2C3)OC4,VLWOMTIMEIQPMD-OQSMONGASA-N
3BF202C2D7FF88AF_7602F36E236D6434_7019_UN,C(C2COC1(CCOCC1)O2)=CC3CCCCCCCCCCC3,MIIHKNMOOKVKOU-UHFFFAOYSA-N
3D08BDFC495D0BCF_AE4F07BB8C48B3F4_6039_UN,CC5(C)COC4(C[C@@H]3CC(OCC2CC1COCC1O2)C[C@@H]3C4)OC5,VVEJIUQHDXFRRB-CAPWYDJASA-N
3D90841A8A5D4DA2_EE1EA0E269E32908_6041_UN,CC1=NC(=CC2=C[N](C)N=C12)NC4C3C5CC6C3CC7C4C5C67,IPDHQBTYIOMGDT-UHFFFAOYSA-N
3DD0491EE3EE81C4_2440017EFEC9B229_7022_UN,C1(=C(C=CC=C1F)Br)N[C@@]34[C@@H]2OC(C)(O[C@@H]2[C@@H](CC3)C4)C,ODCZNJMJNDMCNO-JBTNIPSDSA-N
3DF367BB92BFBCB2_595484C5CDC4F628_6039_UN,O(CC2COC1(CCCCC1)O2)CCC3OCCC3C,SLIYYQQHKVXTRJ-UHFFFAOYSA-N
3F6D179D7ACB8AED_1C4279FDAF4A1772_6039_UN,O(C1CCC2(CC1)OCCO2)CCC3CCCC(C)C3,SMLHRLLQTFECDH-UHFFFAOYSA-N
42FDC0ECE07E7F3D_559F0CDCB603782D_6039_UN,CCCN1CCCC1COCC2CC3(CO2)CCOCC3,YDLWVGSRIBODLX-UHFFFAOYSA-N
43B38BFDFE5EF04E_5A77605CC733D0AD_6038_UN,COC(=O)C(NC(=O)C1=NO[C@H]2[C@@H]1CCC2)C3C4CCC(C3)C4,VHKUHTPWLIYLHI-SBIRAUNISA-N
44AFC1D6AB2F9D2C_7AD010F400ABD8A6_6039_UN,CN3CCC(COCC2COC1(CCOCC1)O2)CC3,DGTVSFIWOORHJI-UHFFFAOYSA-N
44C87C77B0C06C5C_4CB655D27A7CF266_6038_UN,CC(C)C(OC(C1CC1C2CC2C)=O)C3=CC(=C(C=C3)F)F,NUUGGJITKZVQSA-UHFFFAOYSA-N
46CB2F350FB414A6_FE813C681DBBBF3F_6039_UN,CCOC3CC(OCC2CC1(CCC1)CO2)C34CCOCC4,SHGAAYHKYPYLAO-UHFFFAOYSA-N
477070ABD64CC668_AFE45FF900E07026_6034_UN,C1CSC2=C(CN1)N(C3=C2C=CC=C3)C[C@H]4COC(=O)N4,MOUBXNDBZUBUGW-JTQLQIEISA-N
4777D3C683BD8FFB_C2B410F45F312797_7022_UN,C1(=C(C=CC2=C1OCO2)F)O[C@H]4C[C@H]3CC[C@H](N3C)C4,GGMIQALMQMFUGD-URLYPYJESA-N
47E25E7AD7C52411_19092E365E2A94B6_6035_UN,CC(C)C1COCCC1OC2=C(C)C=C(C=N2)[N](=O)=O,JJAUOJIJGHPLPQ-UHFFFAOYSA-N
4848B718466914DE_CDFD8A28DE25386E_6041_UN,FC1=NC2=C(C=C1)N=CC=C2NC4C[C@H]3CCC[C@H](N3C)C4,ZJQRNMMADYIZEE-YHWZYXNKSA-N
488B6580A1362664_0E76F45508D796D2_6039_DP,CCOC3CC(OCC1OCCC12CNC2)C34CCOCC4,MTASFYDYHNZCPA-UHFFFAOYSA-N
48C94F9A9ECAF3A9_395CEB5E3012498B_7019_UN,C(C2CCCC1(CC1)C2)=CC4=CC3=C(C=CC(=C3)Cl)OC4,YSKJYBNNHZYDJT-UHFFFAOYSA-N
49E6154B34FC3807_015FEEC4020B2352_6041_UN,CCC2=NC1=NC=N[N]1C(=C2)NC3CC(C3)[N]4N=CN=C4,YUTQFRURLAKJJD-UHFFFAOYSA-N
4A2825C687E49CAB_34686E93F64A5347_7019_UN,C(C2C1CC3CC(C1)CC2C3)=CC(CC)C4=CC=CC=C4,RHEAXGYZCIURKJ-UHFFFAOYSA-N
4A3C40C53D6D053A_164FCB05A8CC4AF0_6031_UN,COC(C)(C)CC(=O)OCC2=CC=C([S](C1=CC=C(C)C=C1)(=O)=O)C=C2,JEMXJLXCSMOXGI-UHFFFAOYSA-N
4A85908D0FEF3575_74C2546E9E887BBF_6034_UN,BrC2=C1OCOC1=CC(=C2)C3=NOC(=O)N3CC45CC(CC)(C4)CO5,ASVLXRUWIXEQBD-UHFFFAOYSA-N
4B3843A8686E9305_45814EE2EC3E6AB3_6039_UN,CC4(C)COC3(C[C@@H]2CC(OCC1CCO1)C[C@@H]2C3)OC4,KQUXNASMMLKUAV-DGKWVBSXSA-N
4BDAB57D7BCE632E_0BC88F7A3C973C42_6041_UN,CC1=C(C=C(C=C1)N[C@@]34[C@@H]2OC(C)(O[C@@H]2[C@@H](CC3)C4)C)F,UENWUWFYNLBTAB-OFSOMGBPSA-N
4C07EFF9B4C55179_7F8105DE43B45B24_6039_UN,CCN3CCOC(CCOCC1CC2(CO1)CCOCC2)C3,KTVSZZQKBWYSOQ-UHFFFAOYSA-N
4C353214D11A98DF_56A67F53F78BD009_6039_UN,O(C1CCOC(C1)C2CCOC2)CC(F)C3CCOCC3,BMGBPPWNGHPSOO-UHFFFAOYSA-N
4C37E44807E62B77_ED4DFBFD54957373_6029_UN,CC(N[S](C1=C(C(=C(F)C=C1)I)F)(=O)=O)C(O)C2CCCCC2,IBZMSYSRMWCJAY-UHFFFAOYSA-N
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CA04DF570CB999EB_89416D4AFD7DDA49_6026_UN,ClC2=C1C(=CC=C(C1=CC=C2)[S](=O)(=O)N3CCC=CCC3)Cl,YJFVWFRNIPUEPN-UHFFFAOYSA-N
CE0B5D260C7F7670_D2E224F90323FA17_6026_DP,FC1=C(C=C(C=C1)[S](=O)(=O)N3CC2CCCC(CN2)C3)Br,RKUADJMBIWAXPP-UHFFFAOYSA-N
D0DFA595B98481EB_EB6013F43F052CAA_6039_DP,N2CCC(OCCN1C[C@H]([C@@H](C)C1)C)C(C2)C3CCOC3,UCKXTDCOUAJCIZ-JJXSXHAKSA-N
F45EC844177DF39D_EDEE2C84BA866AD9_6039_UN,CCCCCC(OCC2CCCC1(CCC1)O2)C3=CC=CC=C3,JTFSJUDIVTYBDT-UHFFFAOYSA-N
F8B6F90067E0ED62_8F16CA31D3EF2662_6039_UN,CCC(C)CC(C)COCC2CCC1(CCOCC1)O2,CTZKCVYGZXJNFG-UHFFFAOYSA-N
F9534C778AC3E0C6_7EABEFC50DEC6A0D_6026_UN,ClC1=C(C=CC(=C1)[S](=O)(=O)NC2CC3CC2CN3C)I,AZTPYSUNLROHIC-UHFFFAOYSA-N
FE070D5FC6BA3414_7EC5190B54134479_6026_UN,ClC1=CC2=C(C=C1)C(=C[NH]2)[S](=O)(=O)NC3C4=C(COC3)C=CC=C4,SWMBYETWLBIUMJ-UHFFFAOYSA-N
0F9F918F57EF4BA2_21C4D1A2A97BFC8A_6036_UN,COC2=C1OCCC(C1=CC=C2)N3CCCCCCNCC[S]3(=O)=O,OUEOBVJLQDOWOI-UHFFFAOYSA-N
1650EB90E4B955EB_F3B1959A3204F8E3_7019_UN,C(C1C2CCCCCC12)=CC3=C(C=CC(=C3F)CC)F,JGHKJWIODAYWPN-UHFFFAOYSA-N
186B658A0E810216_90AC5493F0687C13_6038_UN,COC1=C(C=C(C=C1NC(=O)C2=CC3CCC=CCCC23)F)F,BLJLEXCFONCITA-UHFFFAOYSA-N
36326F171A29FC47_285ABEECC5519476_6004_UN,C1(=CC2=C(C=C1)NCCC2=O)C3=CN=C(C=C3)[N](=O)=O,OFYSARIDGRJAFZ-UHFFFAOYSA-N
36326F171A29FC47_63C701CB4A4E948D_6006_UN,C1(=CC2=C(C=C1)NCCC2=O)C3=CN=C(C=C3)[N](=O)=O,OFYSARIDGRJAFZ-UHFFFAOYSA-N
3941B161EEA255BB_78402458468163F3_6031_UN,O(C(=O)[C@@H]1CC=CC[C@H]1C(F)(F)F)CC2CC2C(C)(C)C,IDXXSCLDQGICQC-QZQSVVMZSA-N
48F2DADACFC2198E_9F0CB07F4077926F_2201_DP,N4CC3C2=C(C1=C(C=CC(=C1)OC)N=C2C=C3C4)C5=CC=CC=C5,HDDXEPIGAPXFJR-UHFFFAOYSA-N
7A23E62E0BFF2D68_1C5F37D65E4C725C_7019_UN,C(C1CCCCC12CCC2)=CC3=C(CC)C=CC=C3F,IESSPCMUAQVHAV-UHFFFAOYSA-N
7E2E7BFB4ED91073_406586C73076F4AE_6034_UN,CN5CCC1=C(C4=C(N1CC2CNCC23COC3)C=CC(=C4)Cl)C5,VGOIZCDHTJZHKW-UHFFFAOYSA-N
825A636FCD841E55_07991A8A6BE98081_6006_UN,NC1=N[NH]C(=C1)C2=CC=C(S2)C3=CN=C(C=C3)[N](=O)=O,LFTXYUAVAIWUHA-UHFFFAOYSA-N
8B26F41017D777FC_C1C168061F5E59ED_6034_UN,CN5CCC1=C(C4=C(N1CC2CCNC23CCOCC3)C=CC(=C4)Cl)C5,YFXQPZNHFUTKHN-UHFFFAOYSA-N
91B625423B439E9B_14861ED15CB14945_6041_UN,CN1CCC2=C1C=CC(=C2)NC3=CC=CC4=C3C=CC(N4C)=O,COVOVXVIPLYTPU-UHFFFAOYSA-N
91B625423B439E9B_1E3088AF8B902DEA_7022_UN,CN1CCC2=C1C=CC(=C2)NC3=CC=CC4=C3C=CC(N4C)=O,COVOVXVIPLYTPU-UHFFFAOYSA-N
9DB845EF5392CD94_8DF4CE5F063658AF_6029_UN,C2CC1=C[N](C=C1C2)[S](C3=C[NH]C4=C3C=CN=C4)(=O)=O,GIAWQJYNFVETGK-UHFFFAOYSA-N
A28CA3ED14DE2789_71D404E9A9E3E4D8_6026_UN,FC1=C(C=CC(=C1)[S](=O)(=O)N2C[C@@H]3CCCC[C@]23C)Cl,VOVVHZAOVHOTIC-HZMBPMFUSA-N
A621F522CA51F8B9_F73A2FF5FE296896_6038_UN,N([C@H]1[C@@H]2[C@H](C1)C3CCC2C3)C(=O)C4=C(C(=CC=C4F)F)Br,TZTDBPAKBBGYHR-LSLURWBESA-N
AA6BB6A538B93F14_BD42A575F252651E_6039_UN,CC(OCC2COC1(CCOCC1)O2)CC3CCCCN3C,JXIOGOWSHFWMBJ-UHFFFAOYSA-N
BCBA3014AD96356B_D74C9AE40BE4F581_7013_UN,C[N]2C1=CC=C(C=C1N=C2C3=CC4=C(C=C3)NC(=O)N4)[N](=O)=O,PFFPLZXXVHMDRM-UHFFFAOYSA-N
C67ABA04B9EA3C41_BAF6FE257B84ACBF_6038_UN,N([C@H]1[C@@H]2[C@H](C1)C3CCC2C3)C(=O)C4=C(C(=C(C(=C4)Br)F)F)F,DXFWFUSCKYVGTR-BSJVNJGTSA-N
D02DAA58BE2F80CA_F7E1A2F4B85DB7A4_6041_UN,CCC1=C(C(=CC=C1)F)NC2CC3(C2)C4CCC(C3)C4,YPOXYAPDIKZUGJ-UHFFFAOYSA-N
DD163D5EE55E8507_EBE1D2A791FE8082_7019_UN,C(C1CC12CCOC2)=CC3=CC(=C(C(C)(C)C)C=C3F)F,PQPXPMBBRCYCEF-UHFFFAOYSA-N
E10A119F61746551_DB20C598BC60EA14_6029_UN,N(C1=C(C=C(C=C1)I)O)[S](C2=C(Cl)C=CC(=C2)N=[N]#N)(=O)=O,ATXIHTOQDRZTIX-UHFFFAOYSA-N
E3236E7106AA7C26_3BE5305FF0A887F7_6039_UN,O([C@@H]1CCC[C@H]1C2=CC=C(C=C2)F)CC3COC(C)(C)O3,KEMKSJXXMYVKEX-MERJSTESSA-N
E3236E7106AA7C26_D929EB9831998D90_6039_UN,O([C@@H]1CCC[C@H]1C2=CC=C(C=C2)F)CC3COC(C)(C)O3,KEMKSJXXMYVKEX-MERJSTESSA-N
E4035F3B3E1DFBF0_3C1DE140C0FCACDF_6034_UN,COC(=O)C1=CC2=C(C=C1)N(C3=C2CNCC3)C[C@@H]4CNC(=O)N4,MHCKNTGRKROCRY-NSHDSACASA-N
E5781BF04D67A909_1779BCCC604A7EFF_6041_UN,COC2=C(C=C1[NH]C=CC1=C2)NC3=CC4=C(C=C3)[S](CC4)(=O)=O,YQWRLGXQKBQGEX-UHFFFAOYSA-N
E6333E4752A4ADC3_DCD687E5EC17AAC0_7005_UN,N3=C(C2=C1COCCC1=NNC2=O)[NH]C4=C5C(=CC=C34)SC=N5,RTUGLAABNWKCTO-UHFFFAOYSA-N
F104A14830C9DFE1_1CB702A2F67918DB_6041_UN,C1(=CC2=C(C=C1)NC(=O)N2)NC4=CC(=C3OCOCC3=C4)COC,BDMJUDROVLPLQZ-UHFFFAOYSA-N
F7326C3347F1FE30_F19257C0023292B0_6034_UN,FC1=CC2=C(C=C1)C(=CN2C[C@H]3[C@H](N(C)C)CCC3)C4CCNCC4,LYWBJNFCMAHUJS-OXJNMPFZSA-N
FE1E5287109142A3_10DD222371B3BDAA_6038_UN,CCC(=O)C1=C(C(=C(C=C1)Cl)Cl)OC(=O)[CH]=[C]2C[CH2]C2,IQIRXZCYDKBZSV-UHFFFAOYSA-N
FECF986433690067_613C4981EE7603CA_6041_UN,CC1=C[N](=CC(=C1)NC3=CC2=C(CCN(C)C2)C=C3)=O,JWSNCZLZORNPLU-UHFFFAOYSA-N
rxn:4:173871:222389,COc1cc(OCC(F)(F)C(F)F)ccc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,MQUUDWQBGQPLCH-UHFFFAOYSA-N
rxn:4:174726:222589,O=C(CC(=O)C(F)(F)F)c1cccc(-c2ccc(OCCN3CCC(O)CC3)c(Cl)c2)c1,VUXFXYKDDZAUHG-UHFFFAOYSA-N
rxn:4:175939:222538,COc1cc(COC2CCCCO2)ccc1-c1cc(C2CCCC2)nc(C2CCNCC2)c1,OZUMDELAOYPJTQ-UHFFFAOYSA-N
rxn:4:175939:223242,COc1cc(COC2CCCCO2)ccc1-c1ccnc(C2CCNC2)c1,OLNZHZBMTNPXIM-UHFFFAOYSA-N
rxn:4:180492:227079,CC(C)Cc1ccc(F)c(-c2cc(C3CCCOC3)ccc2C2CC2)c1,CCRLRJJJFVESBU-UHFFFAOYSA-N
rxn:4:184912:224390,COC(=O)C1CN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(OC)c2)C1,MWHDTTUUDCAKQZ-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:4:186351:224013,CN(C)Cc1cc(OC(F)(F)F)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,KAXPGWKPWJHIBQ-UHFFFAOYSA-N
rxn:4:189246:224390,CN(C)CCc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1,BMLBATSHUBHMBK-UHFFFAOYSA-N
rxn:4:189407:224331,CN(Cc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(Cl)c1)C1CC1,PIPFAUKYSVMHSQ-UHFFFAOYSA-N
rxn:4:192817:222855,COc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C2CCCNC2)c1,UVBIXXKVWICXRA-UHFFFAOYSA-N
rxn:4:192842:223259,CC(=O)Nc1cc(C)c(-c2ccc(-c3cnc(F)c(C(F)(F)F)c3)cc2)cn1,SCVSEVAPLFGJLB-UHFFFAOYSA-N
rxn:4:192843:223001,Fc1ccc(C2CCCNC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,KASPRQUNMGFBAO-UHFFFAOYSA-N
rxn:4:192843:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,MPEMMAIOIGFCGW-UHFFFAOYSA-N
rxn:4:192843:223008,Fc1ccc(C2CCNCC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,QMXKYTVPZXIALZ-UHFFFAOYSA-N
rxn:4:192857:223312,c1cc(C2CNC2)ccc1-c1ccc(OC2CCCC2)nc1,DOXKUKRRNQKHOP-UHFFFAOYSA-N
rxn:4:192864:222690,O=C(Nc1ccccn1)c1cc(F)cc(-c2cncc(OC3CCCC3)c2)c1,OCUDPCOJAMJMNL-UHFFFAOYSA-N
rxn:4:196883:224390,O=C1CC(=O)CC(c2cncc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c2)C1,GWTXOJXMVZXKBK-UHFFFAOYSA-N
rxn:4:201150:222389,CC(C)(C)OC(=O)N1CCC(CN2CCc3cc(-c4cc(C5CCNCC5)nc(C5CCNCC5)c4)ccc3C2)CC1,BOTGQTDWYGQYFZ-UHFFFAOYSA-N
rxn:4:202228:224424,CCCC1CCC(c2ccc(-c3cc(C(C)C)cc(C(=O)N4CCN(C)CC4)c3OC)cc2)CC1,UHCVBKCKSRUSFA-UHFFFAOYSA-N
rxn:4:205988:225456,CN1CCC(c2ccc(-c3ncc(-c4cccc(C(F)(F)F)c4)cn3)cc2)CC1,XYHUFYQWMSENCK-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:4:212745:223724,CCCC(C)Oc1ccc(-c2ccc(-c3cc(CN4CCOCC4)cc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)c3)cc2)cc1,LFTYLGOMQJQLJN-UHFFFAOYSA-N
rxn:4:214057:223746,CCN1CCN(Cc2ccc(-c3ccc(C#Cc4ccc(C(=O)OC)cc4)cc3)cc2N2CCCC2)CC1,HHCRRAUZZLTQLP-UHFFFAOYSA-N
rxn:4:214082:223725,CCCCCc1ccc(-c2ccc(-c3ccc(CN4CCN(C(C)C)CC4)c(N4CCOCC4)c3)c(F)c2)cc1,BPCZKUAPUNPKNA-UHFFFAOYSA-N
rxn:4:222398:206000,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1NC(=O)NC1CC1,MFWJFWQUHUZGCX-UHFFFAOYSA-N
rxn:4:224008:192843,O=C(c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc([N+](=O)[O-])c1)N1CCOCC1,OTKILRJDEFJTQA-UHFFFAOYSA-N
rxn:4:224331:192995,CC(C)(C)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1,VDFZZRWAYDMETK-UHFFFAOYSA-N
rxn:4:224331:201658,Cc1cc(C(=O)CC#N)c(C)n1-c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,IGCYCKSIVAQGIW-UHFFFAOYSA-N
rxn:4:224348:196760,O=C1CCOC(c2cncc(-c3ccc(-c4cccc(C(F)(F)F)c4)nc3)c2)C1,RUQUIYVWZIVIJE-UHFFFAOYSA-N
rxn:4:224390:189619,CCN(C)Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C,HUCDVEZANMDESA-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:4:225213:203242,CN1CCN(c2ccc(-c3cnc(-c4ccc(OC(F)(F)F)cc4)cn3)c(Cl)c2)CC1,ROQQEOOEDLVKIZ-UHFFFAOYSA-N
rxn:4:174376:222615,COc1cc(C(=O)OC(C)(C)C)cc(OC)c1-c1cc(CC(C)C)cc(C2CCNCC2)c1,QRPIFXUHTNDTER-UHFFFAOYSA-N
rxn:4:175939:223241,COc1cc(COC2CCCCO2)ccc1-c1cncc(C2CCNC2)c1,XLABGSVTXINJQW-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:4:182540:224022,Cc1cc(F)cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1F,LAXQOPUUFVBEMF-UHFFFAOYSA-N
rxn:4:186554:224013,CCN(CC)Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(Cl)c1,PVCRYNUYHJFMQD-UHFFFAOYSA-N
rxn:4:186877:224013,Cc1c(C(=O)OC(C)(C)C)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1[N+](=O)[O-],SQHXOGXDFZLBHH-UHFFFAOYSA-N
rxn:4:189411:224331,CN(Cc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1)C1CC1,SMOSNUGMXCVJBL-UHFFFAOYSA-N
rxn:4:192812:226276,COc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)cc1CN(C)C,BACJVPWJVVTNTQ-UHFFFAOYSA-N
rxn:4:192817:222780,CN(C)CCNC(=O)c1cc(F)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,QNMBVNYDVAUZKI-UHFFFAOYSA-N
rxn:4:192817:222984,OC1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,HOXNXRBKIGUGMV-UHFFFAOYSA-N
rxn:4:192817:223001,Fc1ccc(C2CCCNC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,JKVJTDDKHXLBTE-UHFFFAOYSA-N
rxn:4:192817:223008,Fc1ccc(C2CCNCC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,LGTLGPZYXRJKLC-UHFFFAOYSA-N
rxn:4:192843:222855,COc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc(C2CCCNC2)c1,KOAZATBSPTUSIY-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:4:193285:224331,O=C(c1cc(F)c(F)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N1CCOCC1,MEGAEICQWDKPHO-UHFFFAOYSA-N
rxn:4:202161:223861,CCCCOc1ccc(-c2ccc(-c3ccc(CN4CCC(N(C)C)CC4)cc3OC)cc2)cc1,NYZAPSUFQMYNJV-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:4:205983:223004,Fc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nn2)ccc1C1CCNCC1,CYWUFQBSZZAAIE-UHFFFAOYSA-N
rxn:4:205983:225088,COc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nn2)ccc1OCCN(C)C,BCTIYOUYGYEQHF-UHFFFAOYSA-N
rxn:4:206000:225172,Fc1ccc(CN2CCOCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,WQLCDJRBZMGNRF-UHFFFAOYSA-N
rxn:4:206901:223726,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCCN(C)CC4)o3)c(F)c2)CC1,DSBJFOLPGXOREB-YHBQERECSA-N
rxn:4:212751:224352,CC1CN(c2cc(CN3CCC(F)(F)CC3)cc(-c3ccc(C4CCCOC4)c(C(F)(F)F)c3)c2)CCN1C(=O)OC(C)(C)C,FPQHTOUGEFHIHM-UHFFFAOYSA-N
rxn:4:213265:223728,CCCCCC1CCC(c2ccc(-c3ccc(C(=O)N4CCC(N5CCC(Oc6nccs6)CC5)CC4)o3)c(F)c2)CC1,DMKUTEQUUUMBAM-UHFFFAOYSA-N
rxn:4:222389:174392,COc1cc(OC)c(Sc2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cc2)c(OC)c1,VZOANEHXZBMRON-UHFFFAOYSA-N
rxn:4:222389:175939,COc1cc(COC2CCCCO2)ccc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,SMQRXBZBIAHIFO-UHFFFAOYSA-N
rxn:4:224013:188811,CCOc1cc(C(C)=O)ncc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,JZGNEXQNGKYYNC-UHFFFAOYSA-N
rxn:4:224331:189415,Cc1cc(OC(C)C)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1[N+](=O)[O-],AXSTZVPPXNGHBK-UHFFFAOYSA-N
rxn:4:224331:193311,FC(F)(F)c1ccc(-c2ccc(-c3ccc(CN4CCOCC4)cc3)cn2)cc1,DHVKCTPROBLHBA-UHFFFAOYSA-N
rxn:4:224390:186460,Cc1cc(OCC2CC2)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1[N+](=O)[O-],WUMYTFQYRKBHHC-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:4:226623:185754,FC(F)(F)C(Oc1cncc(-c2cnc(-c3cccnc3)nc2)c1)C(F)(F)F,NFSWBBYUMGEBCV-UHFFFAOYSA-N
rxn:4:180052:223137,FC(F)(F)c1ccc(-c2ccc(-c3cncc(C4CCCNC4)c3)cc2)cc1,IEXQJCXOTQGZME-UHFFFAOYSA-N
rxn:4:185754:223328,Cc1c[nH]c2ncc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)cc12,FACWXSVAKQKIGU-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:4:186815:224013,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(OC(F)(F)F)c1)N1CCOCC1,LPGKYMXDXXKUBE-UHFFFAOYSA-N
rxn:4:188744:223086,COc1cc(-c2cc3[nH]ncc3cc2C(F)(F)F)ccc1C=C[N+](=O)[O-],PDKDWOHLFZUJSW-UHFFFAOYSA-N
rxn:4:189060:224331,CN(C)CC(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,OQNZIVPKOVZPAO-UHFFFAOYSA-N
rxn:4:189939:224013,COc1cc(C(=O)N2CCOCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,XNLJEHZUHAIYTA-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:4:189958:224014,COc1c(F)cc(C(=O)N2CCOCC2)cc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1Cl,GAWZIAGBDQONGP-UHFFFAOYSA-N
rxn:4:191834:224390,COc1c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c(F)c1F,OYQFHWAEKKJIHA-UHFFFAOYSA-N
rxn:4:192843:222846,N#Cc1ccc(C2CCCNC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,VTMPECCUCHJTPU-UHFFFAOYSA-N
rxn:4:204140:223847,CCCCCC1CCC(c2ccc(-c3cc(CN4CCN(C)CC4)cc(C(C)(C)C)c3)cc2)CC1,WBBQTDHDOCXXJY-UHFFFAOYSA-N
rxn:4:204140:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCN(C)CC4)cc(C(C)(C)C)c3)cc2)CC1,WBBQTDHDOCXXJY-FBSWEULCSA-N
rxn:4:205983:222982,O[C@@H]1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nn3)cc2)C1,RMVAHYOJGVOPRK-LJQANCHMSA-N
rxn:4:205988:222985,Cc1nc(C2CCCNC2)ccc1-c1ncc(-c2cccc(C(F)(F)F)c2)cn1,RXXCEVNARQRGIR-UHFFFAOYSA-N
rxn:4:206000:222927,Cc1nc(N2CCCCC2O)ncc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,KYYXZIILUQGCNR-UHFFFAOYSA-N
rxn:4:206000:222960,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C2CCNCC2)c1,MAQSLEUJCCHTPG-UHFFFAOYSA-N
rxn:4:207037:224264,COc1cc(-c2cccc(Cl)c2)c(F)cc1-c1cccc(CN2CCCN(C)CC2)c1,MHUBZUBTKNLIEL-UHFFFAOYSA-N
rxn:4:207038:224848,CC[C@H]1CC[C@H](c2ccc(-c3ccc(C(C)N4CCN(C)CC4)cc3)cc2)CC1,FCMFVJYILBAERZ-WDDOAMHJSA-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:4:214894:223847,CCCCCC1CCC(c2ccc(-c3ccc(CN4CCN(C)CC4)c(N4CCOCC4)c3)cc2)CC1,VVVRCRFKDMBVGP-UHFFFAOYSA-N
rxn:4:221193:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cnc(OCC4CCCN(C(=O)N5CCN(C)CC5)C4)nc3)cc2)CC1,OTJPMEKUYIQPJC-FITUOABBSA-N
rxn:4:223064:205990,Fc1nc(C2CCNCC2)ccc1-c1ncc(-c2ccc(C(F)(F)F)cc2)cn1,ZUVHPTJXKMGUHX-UHFFFAOYSA-N
rxn:4:224013:189939,COc1cc(C(=O)N2CCOCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,XNLJEHZUHAIYTA-UHFFFAOYSA-N
rxn:4:224331:193287,O=C(c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1F)N1CCOCC1,PMWOGBYHVPTKNE-UHFFFAOYSA-N
rxn:4:224386:189924,COc1ccc(C(=O)N2CCOCC2)cc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1,KJDGVDAIDKVGQZ-UHFFFAOYSA-N
rxn:4:224390:186806,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(OC(F)F)c1)N1CCOCC1,AOTMNKOAGCKNKL-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:4:226053:188744,COc1cc(-c2ccc(F)c(OC(F)(F)F)c2F)ccc1C=C[N+](=O)[O-],TZTTXQDDJJJUBY-UHFFFAOYSA-N
rxn:4:226445:185754,Cc1nc(-c2ccsc2)ccc1-c1cncc(OC(C(F)(F)F)C(F)(F)F)c1,XMEYMUUPYKYFJC-UHFFFAOYSA-N
rxn:4:226728:188744,COc1cc(-c2ccc(OCC(F)F)cc2F)ccc1C=C[N+](=O)[O-],IMOFDJWCGJSGRP-UHFFFAOYSA-N
rxn:4:185754:225153,COc1ccccc1-c1ncc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)cn1,HOBZVTNYHKKOKO-UHFFFAOYSA-N
rxn:4:185754:225676,FC(F)(F)C(Oc1cncc(-c2cccc(-c3ccc(Cl)cn3)c2)c1)C(F)(F)F,KVBPCTBBGCPJFL-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:4:185754:225973,Cc1cn(-c2cc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)cnc2Cl)cn1,IVIOZZKLVJBZEW-UHFFFAOYSA-N
rxn:4:185754:228097,CN(C)Cc1cncc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)c1,SOCLVJYMMYEXFF-UHFFFAOYSA-N
rxn:4:186709:224390,COC(=O)C1CN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(Cl)c2)C1,HKJLVXXUDPVVGK-UHFFFAOYSA-N
rxn:4:189248:224390,CN(C)CCc1ccc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,PZSVLIQVPMLHDW-UHFFFAOYSA-N
rxn:4:192817:223130,OC1CN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,WMXLDHLWFOJPCB-UHFFFAOYSA-N
rxn:4:192843:222892,COc1cc(N2CCNCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,XFYNVHNBFIWNLL-UHFFFAOYSA-N
rxn:4:192843:223137,Fc1cc(C(F)(F)F)ccc1-c1ccc(-c2cncc(C3CCCNC3)c2)cn1,FNVDAFSHFARVKN-UHFFFAOYSA-N
rxn:4:193226:224390,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(Cl)c1)N1CCOCC1,BHAOTLXRYNYYPL-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:4:193482:224331,O=C1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c(F)c2)CC1,OEZRFRAYFBAQSQ-UHFFFAOYSA-N
rxn:4:197051:224001,CN1CCCC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)c(Cl)c3)cc2)C1,AIVBCCBKPSWDEW-UHFFFAOYSA-N
rxn:4:201989:224036,CCOc1ccc(CN2CCN(C)CC2)cc1-c1ccc(-c2ccc(C(C)(C)C)cc2)cc1,LGRXZONBORYODR-UHFFFAOYSA-N
rxn:4:202161:223868,COCc1cc(OCc2ccccc2)ccc1-c1ccc(CN2CCC(N(C)C)CC2)cc1OC,JRCAMKHZISMTPY-UHFFFAOYSA-N
rxn:4:204066:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cc(C)cc(C(=O)N4CCC(N(C)C)CC4)c3)cc2)CC1,ACGXJTAUDFLBRK-DIVCQZSQSA-N
rxn:4:206000:222984,OC1CCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,MKQZOOXQSJNLQD-UHFFFAOYSA-N
rxn:4:206881:224013,Cc1cc(C)c(S(=O)(=O)n2ccnc2C)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,XATUPDVIXKWUIV-UHFFFAOYSA-N
rxn:4:206881:224390,Cc1cc(C)c(S(=O)(=O)n2ccnc2C)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,CBQKONLFQPSJSX-UHFFFAOYSA-N
rxn:4:209183:224755,O=C(c1ccc(F)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCOCC1,YXUYCYHJFBNYSM-UHFFFAOYSA-N
rxn:4:212745:223723,CCC(CC)Oc1ccc(-c2ccc(-c3cc(CN4CCOCC4)cc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)c3)cc2)cc1,KDUDZYZOBPZNBO-UHFFFAOYSA-N
rxn:4:212745:224264,COc1cc(-c2cccc(Cl)c2)c(F)cc1-c1cc(CN2CCOCC2)cc(N2CCN(C(=O)OC(C)(C)C)C(C)C2)c1,TUXVUXXCAARRNB-UHFFFAOYSA-N
rxn:4:222807:192843,O=C(NC1CC1)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc([N+](=O)[O-])c1,MIFBTPBIUJPUQF-UHFFFAOYSA-N
rxn:4:223137:192843,Fc1cc(C(F)(F)F)ccc1-c1ccc(-c2cncc(C3CCCNC3)c2)cn1,FNVDAFSHFARVKN-UHFFFAOYSA-N
rxn:4:224331:192506,CC(C)c1ccc([N+](=O)[O-])cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,DRFUOCPANLBAQB-UHFFFAOYSA-N
rxn:4:224331:201449,CCN(CC)c1ccc([N+](=O)[O-])cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,UMFYMUXKVPKQKL-UHFFFAOYSA-N
rxn:4:224386:189939,COc1cc(C(=O)N2CCOCC2)ccc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1,NQFDVCPHGPCGPP-UHFFFAOYSA-N
rxn:4:224390:186620,COc1cc(OC)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C=C(C)[N+](=O)[O-],URQHIQIVVSMBBJ-UHFFFAOYSA-N
rxn:4:225242:185754,Fc1ccc(-c2cc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)cnc2Cl)cc1,IQDHOVNSTHXGOK-UHFFFAOYSA-N
rxn:4:225835:184427,CCOC(=O)c1cc(-c2cnc(-c3ccc(F)cc3)nc2)c(C#N)cc1C(F)F,OQXGHEBYWIHAMG-UHFFFAOYSA-N
rxn:4:185737:226629,Cc1nccn1-c1ccc(-c2cc([N+](=O)[O-])cc(F)c2OCC(F)F)cn1,CKIYXZWCMBKEKL-UHFFFAOYSA-N
rxn:4:185753:225835,Fc1ccc(-c2ncc(-c3cnccc3OC(C(F)(F)F)C(F)(F)F)cn2)cc1,YCFSIMRGASHHCU-UHFFFAOYSA-N
rxn:4:185753:225839,Fc1cccc(-c2ncc(-c3cnccc3OC(C(F)(F)F)C(F)(F)F)cn2)c1,ZFHLBPJWYCKVEW-UHFFFAOYSA-N
rxn:4:185753:225860,Cc1nccn1-c1ccc(-c2cnccc2OC(C(F)(F)F)C(F)(F)F)c(Cl)c1,IHGJWQCAHPHAIK-UHFFFAOYSA-N
rxn:4:188771:224013,COC(=O)c1cc(C#N)c(C)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,SONUINHUPSZJOB-UHFFFAOYSA-N
rxn:4:189202:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(-c2ccc(OC(F)(F)F)cc2)nc1,CXTOWUVDPFINQZ-UHFFFAOYSA-N
rxn:4:189620:224390,CCN(C)Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1C,WWURSDOIHUNHEX-UHFFFAOYSA-N
rxn:4:189785:224013,COc1c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc([N+](=O)[O-])cc1C(C)(C)C,IGJLFIDPXIYVJU-UHFFFAOYSA-N
rxn:4:189831:224013,O=C(Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(F)c1)N1CCOCC1,WOJJPRNCWHWESO-UHFFFAOYSA-N
rxn:4:193122:225314,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCCC1,NVTSAYUHHQTBHW-UHFFFAOYSA-N
rxn:4:193285:224013,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1)N1CCOCC1,HIAISVZWANKEGX-UHFFFAOYSA-N
rxn:4:193759:225835,CC1CCCCN1C(=O)c1ccc(F)c(-c2cnc(-c3ccc(F)cc3)nc2)c1,AFUALHFEDDZLMP-UHFFFAOYSA-N
rxn:4:195846:223062,Fc1cc(C2CCNCC2)ncc1-c1ccnc(C2CC2(F)F)c1,LASDMSBDWNCFQJ-UHFFFAOYSA-N
rxn:4:202228:223726,CCCCC[C@H]1CC[C@H](c2ccc(-c3cc(C(C)C)cc(C(=O)N4CCN(C)CC4)c3OC)c(F)c2)CC1,FZCMQZRKJWCULV-SOAUALDESA-N
rxn:4:203993:224846,CCC1CCC(c2ccc(-c3ccc(CN4CCC(N(C)C)CC4)cc3)cc2)CC1,TZMZVSWEJNXBOY-UHFFFAOYSA-N
rxn:4:205990:225213,CN1CCN(c2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)c(Cl)c2)CC1,ZTRWWHDAGZUJPI-UHFFFAOYSA-N
rxn:4:205990:226276,COc1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1CN(C)C,KZZASEOIEVFXJB-UHFFFAOYSA-N
rxn:4:206000:223137,FC(F)(F)c1ccc(-c2ncc(-c3cncc(C4CCCNC4)c3)cn2)cc1,XJGSNSYOZJIFNN-UHFFFAOYSA-N
rxn:4:212737:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCOCC4)cc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)cc2)CC1,DGSQWLZVHSVMOU-OZIXAUCHSA-N
rxn:4:214900:223847,CCCCCC1CCC(c2ccc(-c3ccc(CN4CCN(C)CC4)c(N4CCCCC4)c3)cc2)CC1,PKKDCSHWSCYXSS-UHFFFAOYSA-N
rxn:4:215871:224424,CCCC1CCC(c2ccc(-c3cccc(CN4CCN(C)CC4)n3)cc2)CC1,YUGSXYUWMJRIBI-UHFFFAOYSA-N
rxn:4:222982:205990,O[C@@H]1CCN(Cc2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)C1,YYLFVLZQOWBIFG-HXUWFJFHSA-N
rxn:4:224390:189939,COc1cc(C(=O)N2CCOCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,DEGIPSWGMGAADV-UHFFFAOYSA-N
rxn:4:225682:185754,Fc1ccc(-c2cccc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)c2)nc1,BFJAKFWJSASNQK-UHFFFAOYSA-N
rxn:4:225835:184394,COC(=O)Cc1cc(-c2cnc(-c3ccc(F)cc3)nc2)c(C#N)c(C(F)F)c1,MRMSJLZBBFKCKE-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:4:185611:226038,COc1cc(C(F)(F)F)c(F)cc1-c1ccc(-c2c(C)oc3cc(OCCN4CCOCC4)ccc3c2=O)cc1,ITXDUIHYKPVZME-UHFFFAOYSA-N
rxn:4:185736:225881,O=[N+]([O-])c1cc(OCC(F)(F)F)cc(-c2ccc(C3CCOCC3)nc2F)c1,FUKYNNNCRLOJNL-UHFFFAOYSA-N
rxn:4:185749:225701,Fc1cccc(-c2ccc(-c3cc(OC(C(F)(F)F)C(F)(F)F)ccn3)cn2)c1,QJVFCQOHHIBAGR-UHFFFAOYSA-N
rxn:4:186583:224331,COC(=O)c1cc(CN(C)C)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,AECITRGJYPYLRN-UHFFFAOYSA-N
rxn:4:186714:224390,COC(=O)C1CN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(F)c2)C1,ICJVAKQXWZGIRZ-UHFFFAOYSA-N
rxn:4:187314:224013,COc1cc(C(=O)N2CCCCC2)cc(OC)c1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,AHZOJHHURVZAND-UHFFFAOYSA-N
rxn:4:188222:224013,O=C(C[N+](=O)[O-])c1cccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,VWGBAUPAHYISNF-UHFFFAOYSA-N
rxn:4:188744:223183,CNS(=O)(=O)c1ccc(-c2ccc(C=C[N+](=O)[O-])c(OC)c2)c(C)c1,PYKIKSKRLPYFCG-UHFFFAOYSA-N
rxn:4:188744:226438,COc1cc(-c2cnc(C3CCCC3)cc2F)ccc1C=C[N+](=O)[O-],BSKFPRAYDBHIRM-UHFFFAOYSA-N
rxn:4:189785:225835,COc1c(-c2cnc(-c3ccc(F)cc3)nc2)cc([N+](=O)[O-])cc1C(C)(C)C,DGLVEHKOFFRYGI-UHFFFAOYSA-N
rxn:4:191945:224013,CC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(Cl)cc1[N+](=O)[O-],WSSPACKTQLCDPV-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:4:195859:223062,Fc1cc(C2CCNCC2)ncc1-c1cc(C2CC2(F)F)ccn1,RLUKFUZREMPBEY-UHFFFAOYSA-N
rxn:4:196954:228392,CN1CCC(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1,DTOWFWDRPSKTCZ-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:4:203859:224846,CCC1CCC(c2ccc(-c3ccc(CN4CCC(N(C)C)C4)cc3)cc2)CC1,XVDRHFJFZSZKNC-UHFFFAOYSA-N
rxn:4:205990:225456,CN1CCC(c2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)CC1,MCDQGNNZNKJJMP-UHFFFAOYSA-N
rxn:4:205991:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(-c2cccc(C(F)(F)F)c2)nn1,ZWDAMGLKHXAUHM-UHFFFAOYSA-N
rxn:4:207036:225070,CN1CCCN(Cc2ccc(-c3ccc(-c4ccc(F)cc4)c(F)c3)cc2)CC1,HDTYOPNLNNFSOF-UHFFFAOYSA-N
rxn:4:212748:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCCCC4)cc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)c3)cc2)CC1,UJSFLUYYRBCZDS-NWKHJAAOSA-N
rxn:4:222389:174271,CCOc1c(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)ccc(OCc2ccccc2)c1F,MYQSOFHGHYHBMD-UHFFFAOYSA-N
rxn:4:222847:205990,N#Cc1cc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc(C2CCCNC2)c1,JKPBXSGFRRHSBW-UHFFFAOYSA-N
rxn:4:223040:205264,Cc1cc([N+](=O)[O-])cc(-c2ccc(C(=O)NC3CC3)c(F)c2)c1C#N,AECMEXYPPFWKML-UHFFFAOYSA-N
rxn:4:223416:185754,FC(F)(F)C(Oc1cncc(-c2c[nH]c3ncccc23)c1)C(F)(F)F,LFVNQHSLKCKAHE-UHFFFAOYSA-N
rxn:4:224013:186753,COc1cc(CN(C)C2CC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,LDNJVURVKQSTKX-UHFFFAOYSA-N
rxn:4:224285:203242,Fc1cc(OCCN2CCOCC2)ccc1-c1cnc(-c2ccc(OC(F)(F)F)cc2)cn1,HLOKIYJFPKDJSE-UHFFFAOYSA-N
rxn:4:224331:186020,COC(=O)c1cc(OC)c(C#N)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,BSGHMVGWCPPELX-UHFFFAOYSA-N
rxn:4:224390:189415,Cc1cc(OC(C)C)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1[N+](=O)[O-],FBGFFUYGTHCREN-UHFFFAOYSA-N
rxn:4:224390:189425,COc1ccc(S(=O)(=O)N(C)C)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,VHODYTLBNIFXDP-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:4:228577:185754,CC#Cc1cncc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)c1,KHEAUXVUINAPNE-UHFFFAOYSA-N
rxn:4:185749:223400,CNCc1cccc(-c2cc(OC(C(F)(F)F)C(F)(F)F)ccn2)c1,IUTROOYUTWDNKQ-UHFFFAOYSA-N
rxn:4:185754:225838,FC(F)(F)C(Oc1cncc(-c2cnc(-c3ccccc3Cl)nc2)c1)C(F)(F)F,IIBRLCZYDKCNPG-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:4:186545:225837,O=C(ON1C(=O)CCC1=O)c1cc(-c2cnc(-c3ccc(Cl)cc3)nc2)c(C(F)(F)F)cc1F,JSFFLJUCIANQFP-UHFFFAOYSA-N
rxn:4:188720:224002,COC(OC)c1cc(-c2cnc(-c3ccccc3C(F)(F)F)c(Cl)c2)cnc1Cl,QEZLTRMQAXGQKT-UHFFFAOYSA-N
rxn:4:188744:225601,COc1cc(-c2ccc(C3(C#N)CCC3)cc2F)ccc1C=C[N+](=O)[O-],LJYFDCPXSHHMLG-UHFFFAOYSA-N
rxn:4:189202:222982,O[C@@H]1CCN(Cc2ccc(-c3ccc(-c4ccc(OC(F)(F)F)cc4)nc3)cc2)C1,DPHXLUYPJMVOBM-HXUWFJFHSA-N
rxn:4:189618:224013,CCN(C)Cc1ccc(C)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,QUZNQGOGJSMBAR-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:4:190231:224013,COc1c(Cl)cc(C(=O)N2CCOC(C)C2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,QLNBGTXBZXINFB-UHFFFAOYSA-N
rxn:4:191834:224013,COc1c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc([N+](=O)[O-])c(F)c1F,NVXDKJXTAKVLML-UHFFFAOYSA-N
rxn:4:192125:224013,NS(=O)(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc(C(F)(F)F)c1,DLAUAHSXENPYEX-UHFFFAOYSA-N
rxn:4:192506:224390,CC(C)c1ccc([N+](=O)[O-])cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,KGYNBNPFLPTBKE-UHFFFAOYSA-N
rxn:4:192812:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cn1,SVMCUZZMFXVGLQ-UHFFFAOYSA-N
rxn:4:192843:223141,Fc1cc(C(F)(F)F)ccc1-c1ccc(-c2cncc(C3CCNCC3)c2)cn1,LNERKNFEJWKFAY-UHFFFAOYSA-N
rxn:4:192990:224846,CCC1CCC(c2ccc(-c3cccc(C(C)N(C)C)c3)cc2)CC1,YFXOPBPMHXZIQK-UHFFFAOYSA-N
rxn:4:192993:224331,CC(C)(C)c1ccc([N+](=O)[O-])cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,IRMOOPAVPAHUTN-UHFFFAOYSA-N
rxn:4:193148:224390,Cc1cc(CN2CCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,UVLKLGGJDMTNSE-UHFFFAOYSA-N
rxn:4:205990:222991,OC1CCCN(c2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)C1,GCKRXTPRCJJDSZ-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:4:212737:223847,CCCCCC1CCC(c2ccc(-c3cc(CN4CCOCC4)cc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)cc2)CC1,DGSQWLZVHSVMOU-UHFFFAOYSA-N
rxn:4:212843:226045,CN1CCN(c2ccc(-c3ccc(C(F)(F)C(F)(F)F)nc3)c3c2C[C@H](N(Cc2ccccc2)Cc2ccccc2)CC3)CC1,QYBVOQREYRIVBD-GDLZYMKVSA-N
rxn:4:214082:224022,CC(C)N1CCN(Cc2ccc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc2N2CCOCC2)CC1,RUDGFLUEXWKHQI-UHFFFAOYSA-N
rxn:4:222926:206000,Cc1nc(N2CCCC(O)C2)ncc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,ROLPBWYDADFYOL-UHFFFAOYSA-N
rxn:4:223000:205990,Fc1cc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)ccc1C1CCCNC1,KJOCOMWSRKFJPB-UHFFFAOYSA-N
rxn:4:224013:188710,COC(OC)c1cncc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,PPZXKXADXGNGBR-UHFFFAOYSA-N
rxn:4:224013:192638,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)o1)N1CCC(F)(F)C1,OGBCTTNYBZYNJJ-UHFFFAOYSA-N
rxn:4:224390:179620,CC(=O)c1cc(C(C)=O)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,OWWWEMUYIWIUKE-UHFFFAOYSA-N
rxn:4:225088:209579,COc1cc(-c2ccc(-c3ccc(F)cc3C)nn2)ccc1OCCN(C)C,FRWXYKNSJZPDBA-UHFFFAOYSA-N
rxn:4:225837:184724,CN(C(=O)COc1ccc(F)c(-c2cnc(-c3ccc(Cl)cc3)nc2)c1)C1CC1,VFWJSCQFEQJISE-UHFFFAOYSA-N
rxn:4:226690:185754,Cc1nc(-c2cscn2)ccc1-c1cncc(OC(C(F)(F)F)C(F)(F)F)c1,REXGZPUNVTXPBL-UHFFFAOYSA-N
rxn:4:173546:222389,CC(C)(C)OC(=O)c1ccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c(OCc2ccccc2)c1,IVFYEXDUXRWBFN-UHFFFAOYSA-N
rxn:4:185742:225835,O=[N+]([O-])c1cc(F)c(OCC(F)(F)F)c(-c2cnc(-c3ccc(F)cc3)nc2)c1,WLTBHSGEXZQNGN-UHFFFAOYSA-N
rxn:4:185753:225836,Fc1ccccc1-c1ncc(-c2cnccc2OC(C(F)(F)F)C(F)(F)F)cn1,HVQWWFVWVBNEEE-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:4:185754:225840,FC(F)(F)C(Oc1cncc(-c2cnc(-c3ccncc3)c(Cl)c2)c1)C(F)(F)F,ORNWXPOWAFCGGA-UHFFFAOYSA-N
rxn:4:186768:224390,CCN(C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(Cl)c1)C(C)C,SQCHKUOGBPYUSL-UHFFFAOYSA-N
rxn:4:188717:224013,COCc1cc(OC)ncc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,BAFPTJOZXPWWAR-UHFFFAOYSA-N
rxn:4:189211:224013,O=C(ON1C(=O)CCC1=O)c1cccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1Cl,VIDUSGIBUDQSRC-UHFFFAOYSA-N
rxn:4:189952:224386,COc1c(Cl)cc(C(=O)N2CCOCC2)cc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1,VNBLROYSERTSOD-UHFFFAOYSA-N
rxn:4:190202:224013,CN(Cc1ccc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1)C1CCOCC1,BPSRURZVFMZDTN-UHFFFAOYSA-N
rxn:4:192841:222926,Cc1nc(N2CCCC(O)C2)ncc1-c1cc(Cl)c(-c2ccc(C(F)(F)F)cc2)cn1,MCRKTCUYKPGWLN-UHFFFAOYSA-N
rxn:4:192843:222999,Fc1cc(C(F)(F)F)ccc1-c1ccc(-c2cc(Cl)cc(C3CCCNC3)c2)cn1,HPQMUNBHMBSEBI-UHFFFAOYSA-N
rxn:4:193058:224331,O=C(c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1)N1CCCC1,RWWKQROFMJGKKZ-UHFFFAOYSA-N
rxn:4:196835:224390,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C2CCOC2)n1,PWCKARWBHMWSFB-UHFFFAOYSA-N
rxn:4:197015:224331,CN1CCO[C@H](c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,HOQHFTAOYSOJKP-QFIPXVFZSA-N
rxn:4:197044:224013,CN1CCC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)cc2)CC1,ZPCQANSGMSIMMB-UHFFFAOYSA-N
rxn:4:203242:223165,CC(=O)Nc1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)c(Cl)c1C,HEEJJUSBXXCCBV-UHFFFAOYSA-N
rxn:4:206000:225456,CN1CCC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,KBXDBXBVVJGIAK-UHFFFAOYSA-N
rxn:4:209183:225156,O=C(c1ccc(F)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCCC1,AIIKBRQJZBBMGK-UHFFFAOYSA-N
rxn:4:209963:224846,CCC1CCC(c2ccc(-c3cc([N+](=O)[O-])cc4cc[nH]c34)cc2)CC1,ZAWJIYKWKWRVEX-UHFFFAOYSA-N
rxn:4:212740:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCCCC4)cc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)cc2)CC1,ZYADEFBOOORVPW-OZIXAUCHSA-N
rxn:4:214062:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(CC)CC4)c(N4CCOCC4)c3)cc2)CC1,GFWAKOWMPSGKOX-QVYRIUEQSA-N
rxn:4:222389:174494,COc1ccc(C(=O)Oc2cc(C(C)C)c(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cc2C)cc1,XCTLMXGCZQSXJG-UHFFFAOYSA-N
rxn:4:222389:174554,CCOC(=O)c1c(C)oc2cc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c(OCC)cc12,LGKRQZJVWWOVRT-UHFFFAOYSA-N
rxn:4:222389:174607,COC(=O)c1c(C)oc2cc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c(OC(=O)c3ccccc3C)cc12,XCDCDWPIOOIHFL-UHFFFAOYSA-N
rxn:4:222984:205990,OC1CCN(Cc2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)C1,YYLFVLZQOWBIFG-UHFFFAOYSA-N
rxn:4:224013:189248,CN(C)CCc1ccc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,INAIAJJQOGVKSL-UHFFFAOYSA-N
rxn:4:224331:189248,CN(C)CCc1ccc(F)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,LAZUBHUJOHZZOA-UHFFFAOYSA-N
rxn:4:224390:193120,Cc1ccc(C(=O)N2CC(F)(F)C2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,WNZGIEJIYMTKDM-UHFFFAOYSA-N
rxn:4:225465:192843,CN1CCC(c2cccc(-c3ccc(-c4ccc(C(F)(F)F)cc4F)nc3)c2)CC1,UGCKLWHAFQSIRL-UHFFFAOYSA-N
rxn:4:225835:189912,COc1cc(CN2CCC(F)C2)ccc1-c1cnc(-c2ccc(F)cc2)nc1,ANWACGNCEGPHMH-UHFFFAOYSA-N
rxn:4:226328:188744,COc1cc(-c2ccc(C(C)(C)C#N)c(F)c2)ccc1C=C[N+](=O)[O-],ZFZTYISQOKSYBG-UHFFFAOYSA-N
rxn:4:175817:222538,CCc1cc(OCc2ccccc2)ccc1-c1cc(C2CCCC2)nc(C2CCNCC2)c1,OUAKPLJAWFHGJS-UHFFFAOYSA-N
rxn:4:179721:224390,O=C1OCCC1Oc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,VKQAJHZBXHBSAQ-UHFFFAOYSA-N
rxn:4:185754:225695,FC(F)(F)C(Oc1cncc(-c2cncc(-c3ccc(Cl)cc3)c2)c1)C(F)(F)F,FEOLPVCJWCAXMC-UHFFFAOYSA-N
rxn:4:185754:226443,Cc1nc(-c2cccs2)ccc1-c1cncc(OC(C(F)(F)F)C(F)(F)F)c1,OFYRGQSXMNSNDF-UHFFFAOYSA-N
rxn:4:187065:224013,COc1cc(C(=O)N2CCCC2)cc(OC)c1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,FSASSCBIJNIBKJ-UHFFFAOYSA-N
rxn:4:189924:224390,COc1ccc(C(=O)N2CCOCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,WDBQQUATSACRSR-UHFFFAOYSA-N
rxn:4:189958:224386,COc1c(F)cc(C(=O)N2CCOCC2)cc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1,AVRWOMQDCVBDTQ-UHFFFAOYSA-N
rxn:4:192817:222957,Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C2CCCNC2)c1,IZFJKCYQDNHTGK-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:4:192841:223000,Fc1cc(-c2cc(Cl)c(-c3ccc(C(F)(F)F)cc3)cn2)ccc1C1CCCNC1,KACOCRGZKWRLNW-UHFFFAOYSA-N
rxn:4:192843:222398,Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)ccc1NC(=O)NC1CC1,DUSKLIKFBWQGOP-UHFFFAOYSA-N
rxn:4:192843:222709,CC(C)(C)NC(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc([N+](=O)[O-])c1,MFTFWZBDHUKTSP-UHFFFAOYSA-N
rxn:4:192843:222847,N#Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc(C2CCCNC2)c1,KTHBTRCKYPWQID-UHFFFAOYSA-N
rxn:4:192843:224759,O=C(c1cc(F)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c1)N1CCOCC1,ILBJEWQSRYIVLJ-UHFFFAOYSA-N
rxn:4:192843:225591,Fc1ccc(CN2CCCC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,LZSAZUJWEIZSFY-UHFFFAOYSA-N
rxn:4:192843:225826,CN1CCN(c2cncc(-c3ccc(-c4ccc(C(F)(F)F)cc4F)nc3)c2)CC1,RRARPMMGCGGHPX-UHFFFAOYSA-N
rxn:4:193122:225316,O=C(c1cc(F)c(F)c(-c2cnc(-c3cccc(F)c3)nc2Cl)c1)N1CCCC1,REJNLUBCGOEDMR-UHFFFAOYSA-N
rxn:4:205979:223002,Fc1cc(C2CCNCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)cn1,GJFFBYXLLBPBHJ-UHFFFAOYSA-N
rxn:4:206000:222776,OC1CCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(F)c2)CC1,OGYUSBNGRMGKOK-UHFFFAOYSA-N
rxn:4:206000:222847,N#Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C2CCCNC2)c1,VWRSLHFLLKKOAS-UHFFFAOYSA-N
rxn:4:206886:224001,CN1CCN(C(=O)c2cc(F)c(F)c(-c3cnc(-c4ccc(C(F)(F)F)cc4)c(Cl)c3)c2)CC1,SFZGFERDJQIMRU-UHFFFAOYSA-N
rxn:4:208805:223040,CCc1nc(C)c(-c2ccc(C(=O)NC3CC3)c(F)c2)c(Cl)n1,DTMYRJHJLDXRSH-UHFFFAOYSA-N
rxn:4:212737:223973,CC1CCCN(c2ccc(-c3cc(CN4CCOCC4)cc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)c(C(F)(F)F)c2)C1,XFOGKDOBDBKMEL-UHFFFAOYSA-N
rxn:4:224013:191539,COC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(F)cn1,RJCCZNNRAIIHIY-UHFFFAOYSA-N
rxn:4:224259:196953,CN1CCC(c2cccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c2)C1,FEGPJWHQBRYLIX-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:4:224348:196883,O=C1CC(=O)CC(c2cncc(-c3ccc(-c4cccc(C(F)(F)F)c4)nc3)c2)C1,VHYDIFWDOJQIRS-UHFFFAOYSA-N
rxn:4:224390:193213,COc1cc(N2CCCC2=O)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,HKEDWJYNUOWGSV-UHFFFAOYSA-N
rxn:4:224390:197028,CN1CCC(=O)CC1c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,JQHQFFMCUJTEIM-UHFFFAOYSA-N
rxn:4:225456:192843,CN1CCC(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4F)nc3)cc2)CC1,DCUSBNQSOBMQBO-UHFFFAOYSA-N
rxn:4:225900:192812,CN(C)Cc1ccc([N+](=O)[O-])cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cn1,WVULZDNAHYGKBZ-UHFFFAOYSA-N
rxn:4:226155:188744,COc1cc(-c2cc(C(C)=O)cc(C3CC3)c2)ccc1C=C[N+](=O)[O-],FVPNBIVZVVWNPW-UHFFFAOYSA-N
rxn:4:185753:225837,FC(F)(F)C(Oc1ccncc1-c1cnc(-c2ccc(Cl)cc2)nc1)C(F)(F)F,NJATZCBGEPNIRH-UHFFFAOYSA-N
rxn:4:185754:225692,FC(F)(F)C(Oc1cncc(-c2cncc(-c3cccc(Cl)c3)c2)c1)C(F)(F)F,SVWXJOKEWFOIEI-UHFFFAOYSA-N
rxn:4:186669:224331,Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1OCCN(C)C,VIUAGQUGWYGYPT-UHFFFAOYSA-N
rxn:4:187676:225183,CN(Cc1cc(-c2ccc(OC3CCCCC3)nc2F)cc(C(C)(C)C)c1)C1CCOCC1,RGCFIRDUBWUGDV-UHFFFAOYSA-N
rxn:4:188744:226884,COc1cc(-c2c(F)cc(C(F)(F)F)cc2F)ccc1C=C[N+](=O)[O-],WDAAASFPZVCUQA-UHFFFAOYSA-N
rxn:4:189785:225839,COc1c(-c2cnc(-c3cccc(F)c3)nc2)cc([N+](=O)[O-])cc1C(C)(C)C,IYZNFFQAEUBVRV-UHFFFAOYSA-N
rxn:4:190202:225835,CN(Cc1ccc(F)c(-c2cnc(-c3ccc(F)cc3)nc2)c1)C1CCOCC1,YAKBCJNGVKHWPZ-UHFFFAOYSA-N
rxn:4:192313:224013,CC(C)C(=O)c1cncc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,SWSNZDWOYDDQRB-UHFFFAOYSA-N
rxn:4:192840:222985,Cc1nc(C2CCCNC2)ccc1-c1cc(Cl)c(-c2cccc(C(F)(F)F)c2)cn1,AZDFLNRIXBTGHO-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:4:192843:225172,Fc1ccc(CN2CCOCC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,SZXIOMPQLRQMJQ-UHFFFAOYSA-N
rxn:4:192843:227321,COc1c(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cncc1C1CC1,AIHBGOVYWHDZHJ-UHFFFAOYSA-N
rxn:4:193285:225476,Cc1ccc(-c2ccc(-c3cc(C(=O)N4CCOCC4)cc(F)c3F)cn2)cc1,GODQRONHCCJKHG-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:4:210218:223040,O=C(NC1CC1)c1ccc(-c2cnc3ccc([N+](=O)[O-])cc3c2)cc1F,ZNMGZAILKUXCAR-UHFFFAOYSA-N
rxn:4:212839:224600,CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4cc(F)c(-c5ccc(C)cc5)cc4F)ccn23)CC1,BFRGCZCANFTHNX-UHFFFAOYSA-N
rxn:4:214078:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(CC)CC4)c(N4CCCCC4)c3)cc2)CC1,QNIVTYABBGHKFQ-WXUXXXNLSA-N
rxn:4:214894:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(C)CC4)c(N4CCOCC4)c3)cc2)CC1,VVVRCRFKDMBVGP-QVYRIUEQSA-N
rxn:4:223165:192843,CC(=O)Nc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c(Cl)c1C,PWPFIGSUAHXQCV-UHFFFAOYSA-N
rxn:4:224013:192542,Cc1cc(C2(C#N)CC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,YYTJPJRSDPBDHQ-UHFFFAOYSA-N
rxn:4:224331:195723,NS(=O)(=O)c1ccc(F)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1F,IEFWTHOSCWZVTR-UHFFFAOYSA-N
rxn:4:224372:192843,O=C(c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc([N+](=O)[O-])c1)N1CCCC1,QGBDLGAMEGNDAR-UHFFFAOYSA-N
rxn:4:224390:183500,CCOC(=O)Cc1cc(C#N)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1C(F)F,ZPZYHOJLIHBJSK-UHFFFAOYSA-N
rxn:4:224390:193683,C[C@H]1COCCN1Cc1ccc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,SNOGKPQIDFEIDY-HNNXBMFYSA-N
rxn:4:225156:206000,O=C(c1ccc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N1CCCC1,JJDBUTXCAJMARW-UHFFFAOYSA-N
rxn:4:225386:188744,COc1cc(-c2cc(F)c(C(F)(F)F)cc2[N+](=O)[O-])ccc1C=C[N+](=O)[O-],RULUBJPQFFKQKX-UHFFFAOYSA-N
rxn:4:225835:185754,Fc1ccc(-c2ncc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)cn2)cc1,RHADFLHLNABAAK-UHFFFAOYSA-N
rxn:4:225900:192817,CN(C)Cc1ccc([N+](=O)[O-])cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,HWEGDMKRXHWVKA-UHFFFAOYSA-N
rxn:4:225900:192842,CN(C)Cc1ccc([N+](=O)[O-])cc1-c1ccc(-c2cnc(F)c(C(F)(F)F)c2)cc1,SFUIUZRTOUSFRX-UHFFFAOYSA-N
rxn:4:180052:222998,Fc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc(C2CCCNC2)c1,YNGUFSLEDSQUMC-UHFFFAOYSA-N
rxn:4:185753:225855,FC(F)(F)C(Oc1ccncc1-c1cnc(-c2cccc(Cl)c2)nc1)C(F)(F)F,QXMFGODCOBXLTO-UHFFFAOYSA-N
rxn:4:186874:224390,Fc1cc(OCCN2CCOCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,JBZUSRKFKSYCTB-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:4:188579:224331,CC(=O)C(C#N)c1cccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,GOFIDXRTDJMXMR-UHFFFAOYSA-N
rxn:4:189209:224013,O=C(ON1C(=O)CCC1=O)c1cc(Cl)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,WOWKMXVGOXEAAC-UHFFFAOYSA-N
rxn:4:189246:224331,CN(C)CCc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1,AQHQSEIZAJGMRC-UHFFFAOYSA-N
rxn:4:189620:224013,CCN(C)Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)ccc1C,WBQNONIKQNOSEL-UHFFFAOYSA-N
rxn:4:190153:224390,COc1c(Cl)cc(C(=O)N2CCC(F)CC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,YVUYQGLAJLTNMV-UHFFFAOYSA-N
rxn:4:191925:224348,CC(=O)c1cc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)cc([N+](=O)[O-])c1,BKIVVQDWPHNTGV-UHFFFAOYSA-N
rxn:4:192817:222805,OC1CCN(c2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc(F)c2F)CC1,IPPLGEBMSLMOCU-UHFFFAOYSA-N
rxn:4:192843:222998,Fc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc(C2CCCNC2)c1,JHNCPFSZRIYWHM-UHFFFAOYSA-N
rxn:4:192843:225228,CN1CCN(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4F)nc3)c(F)c2)CC1,IRQNAIACXZOFRO-UHFFFAOYSA-N
rxn:4:192863:222688,Cc1cc(C(C)(C)C#N)ccc1-c1ccc(C(=O)Nc2ccccn2)c(F)c1,HGHHFQJORLUTKJ-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:4:193244:224390,O=C(c1cc(F)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N1CCOCC1,NHZDKAPYXGHCSZ-UHFFFAOYSA-N
rxn:4:202306:223598,CCN1CCN(Cc2cc(-c3ccc(OCCN4CCC5(CC4)OCCO5)c(F)c3)cc(C(C)(C)C)c2)CC1,QZWGYCZKOZRTHO-UHFFFAOYSA-N
rxn:4:204091:224494,Cc1cc(CN2CCC(N(C)C)CC2)ccc1-c1ccc(CCOC2CCCCO2)cc1,BDGOMAKUPNMLIT-UHFFFAOYSA-N
rxn:4:205979:222982,O[C@@H]1CCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)C1,ZASFASBVQDNRDG-LJQANCHMSA-N
rxn:4:205988:222982,O[C@@H]1CCN(Cc2ccc(-c3ncc(-c4cccc(C(F)(F)F)c4)cn3)cc2)C1,DKDPRCKDXBXNNJ-HXUWFJFHSA-N
rxn:4:205988:223000,Fc1cc(-c2ncc(-c3cccc(C(F)(F)F)c3)cn2)ccc1C1CCCNC1,AAWPFNZFOHJWQL-UHFFFAOYSA-N
rxn:4:205990:222588,OC1CCN(CCOc2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2F)CC1,ONBZEGMKUAQAGA-UHFFFAOYSA-N
rxn:4:205990:222855,COc1cc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc(C2CCCNC2)c1,NJXRPVPDTBBEMS-UHFFFAOYSA-N
rxn:4:206000:224008,O=C(c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1)N1CCOCC1,WKAKFCNBEOSINF-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:4:224348:189348,CON(C)C(=O)c1cc(C)cc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)c1F,GQHPJVHOPDJTEU-UHFFFAOYSA-N
rxn:4:224390:183603,CN(C)CCOc1ccc(OC(F)(F)F)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,FDRZDAFQRKLHNJ-UHFFFAOYSA-N
rxn:4:225057:185754,Cc1ccccc1-c1ncc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)cc1Cl,YKHYINPPBRVANO-UHFFFAOYSA-N
rxn:4:225159:192843,O=C(c1cccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c1)N1CCOCC1,LIWLXUDFOYMMMS-UHFFFAOYSA-N
rxn:4:225837:186690,COc1c(C(=O)OC(C)(C)C)cncc1-c1cnc(-c2ccc(Cl)cc2)nc1,LEXLLHRLTJKLHC-UHFFFAOYSA-N
rxn:4:227283:192843,N#Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc(C2CC2)n1,ARKIMTMIJUNLMG-UHFFFAOYSA-N
rxn:4:173604:222466,CCOC(=O)c1c(C)oc2cc(-c3cc(C4CCCCC4)nc(C4CCNCC4)c3)c(OC(=O)c3ccco3)cc12,OSPNGRIBKWVWGD-UHFFFAOYSA-N
rxn:4:180052:223001,Fc1ccc(C2CCCNC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cc1,ZUVBZWFDHQIGOK-UHFFFAOYSA-N
rxn:4:185749:225682,Fc1ccc(-c2cccc(-c3cc(OC(C(F)(F)F)C(F)(F)F)ccn3)c2)nc1,NOABBKYQPVCCDV-UHFFFAOYSA-N
rxn:4:188744:226132,COc1cc(-c2ccc(C3(C#N)CC3)cc2C)ccc1C=C[N+](=O)[O-],OZJGOSLJYHAQRK-UHFFFAOYSA-N
rxn:4:188744:226882,COc1cc(-c2ccc(C(F)(F)F)c(F)c2F)ccc1C=C[N+](=O)[O-],VUYCPIIROWPRMZ-UHFFFAOYSA-N
rxn:4:188998:224390,CC(C)Oc1c(F)cc([N+](=O)[O-])cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,PWKLTFZAXZUEFY-UHFFFAOYSA-N
rxn:4:191400:223062,N#Cc1cc(C(F)(F)F)ccc1-c1cnc(C2CCNCC2)cc1F,QJGMYRHIAHBHMK-UHFFFAOYSA-N
rxn:4:191496:224013,COC(=O)c1cnc(Cl)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,JRQVDILSLASFHZ-UHFFFAOYSA-N
rxn:4:192812:223137,FC(F)(F)c1ccc(-c2ccc(-c3cncc(C4CCCNC4)c3)nc2)cc1,BWHSDGWWCLJRQD-UHFFFAOYSA-N
rxn:4:192817:222982,O[C@@H]1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,HOXNXRBKIGUGMV-OAQYLSRUSA-N
rxn:4:192817:223137,FC(F)(F)c1ccc(-c2ccc(-c3cncc(C4CCCNC4)c3)cn2)cc1,IUQNIAFNLYHWJM-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:4:192843:224757,O=C(c1cc(Cl)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c1)N1CCOCC1,VDOLOVWZGICVKL-UHFFFAOYSA-N
rxn:4:195066:222984,OC1CCN(Cc2ccc(-c3ccc(N=C=S)cc3F)cc2)C1,JRMPTOKGFJQKTP-UHFFFAOYSA-N
rxn:4:205983:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nn1,AQGGLXSQXQGTDW-UHFFFAOYSA-N
rxn:4:205990:225871,O=C1C=CC(=O)N1c1cccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)c1,AZNPWRFPISYXQF-UHFFFAOYSA-N
rxn:4:212843:226895,CN1CCN(c2ccc(-c3cc(F)c(C(F)(F)F)cc3F)c3c2C[C@H](N(Cc2ccccc2)Cc2ccccc2)CC3)CC1,UOSVGDNPNFNSEX-HHHXNRCGSA-N
rxn:4:214082:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(C(C)C)CC4)c(N4CCOCC4)c3)cc2)CC1,AMWCJXJDVMJPQS-WXUXXXNLSA-N
rxn:4:223001:205990,Fc1ccc(C2CCCNC2)cc1-c1ncc(-c2ccc(C(F)(F)F)cc2)cn1,GXKBMAOOERIHIJ-UHFFFAOYSA-N
rxn:4:224013:186574,COC(=O)C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1)N(C)C,GNHDHHYDFRUKHR-UHFFFAOYSA-N
rxn:4:224013:192016,COc1cc(C(C)=O)cnc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,NZDTZARLJJFWSP-UHFFFAOYSA-N
rxn:4:224014:189939,COc1cc(C(=O)N2CCOCC2)ccc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1Cl,ZUMLFKDSRGNRSK-UHFFFAOYSA-N
rxn:4:224331:189435,COc1cc(C2(C#N)CCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,YCUYVRXTPQWJKP-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:4:224331:196634,Cc1ccc(N2C(=O)C=CC2=O)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,LYLBGGLATLIBJK-UHFFFAOYSA-N
rxn:4:224331:196880,Cc1cc(N2C(=O)CCC2=O)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,VPTFTQGDWSQQMJ-UHFFFAOYSA-N
rxn:4:224357:197015,COc1nc2ccc(C(F)(F)F)cc2cc1-c1ccc([C@@H]2CN(C)CCO2)cc1,GIINOQQXCBHRKU-FQEVSTJZSA-N
rxn:4:224757:192843,O=C(c1cc(Cl)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c1)N1CCOCC1,VDOLOVWZGICVKL-UHFFFAOYSA-N
rxn:4:224987:185754,FC(F)(F)C(Oc1cncc(-c2ccc(-n3cccn3)cc2C2CC2)c1)C(F)(F)F,GEXXYOQVEHEYPY-UHFFFAOYSA-N
rxn:4:225573:185754,COC(=O)c1cc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)cc(C2CC2)c1,XOJTWMUKORKUTG-UHFFFAOYSA-N
rxn:4:225900:205990,CN(C)Cc1ccc([N+](=O)[O-])cc1-c1ncc(-c2ccc(C(F)(F)F)cc2)cn1,DVXYXOUMMJHPEQ-UHFFFAOYSA-N
rxn:4:184654:224390,CCOC(=O)Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C#N)cc1C,RNSXUKKQUVXYIE-UHFFFAOYSA-N
rxn:4:184855:224390,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1OCCCN(C)C,TUNCWRJZCADZTD-UHFFFAOYSA-N
rxn:4:185754:225970,Cc1nccn1-c1cc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)cnc1Cl,DXWMWLYXLBMJPH-UHFFFAOYSA-N
rxn:4:188744:223087,COc1cc(-c2cc(C(F)(F)F)cc3[nH]ncc23)ccc1C=C[N+](=O)[O-],QSAQCNWNSBUODD-UHFFFAOYSA-N
rxn:4:188811:224390,CCOc1cc(C(C)=O)ncc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,YXDSUUVJZRGTSM-UHFFFAOYSA-N
rxn:4:189542:224013,COC1CN(Cc2ccc(F)c(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)c2)C1,KNPQLZPFVHZGTB-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:4:192812:222864,CC(C)NCCOc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)cc1F,WFOOYXZTGKOAHL-UHFFFAOYSA-N
rxn:4:192817:222846,N#Cc1ccc(C2CCCNC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,HUCCCJYLKZUUNY-UHFFFAOYSA-N
rxn:4:192843:223130,OC1CN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4F)nc3)cc2)C1,MWNBFVJSKFHVAB-UHFFFAOYSA-N
rxn:4:194436:224317,CN1CCN(C(=O)c2ccc(-c3cccn4c(C(=O)c5cc(F)c(F)c(F)c5)ccc34)c(F)c2)CC1,AWPMLURNVHWTDH-UHFFFAOYSA-N
rxn:4:195155:223062,O=[N+]([O-])c1cc(Cl)c(F)cc1-c1cnc(C2CCNCC2)cc1F,JJOUDVFLXNJYIV-UHFFFAOYSA-N
rxn:4:196593:224331,Cc1cc(S(N)(=O)=O)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1C,GGHXYRRYXIGNMV-UHFFFAOYSA-N
rxn:4:200324:224331,O=C(COc1ccc([N+](=O)[O-])cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1)N1CCCCC1,LDWCPDGNKYJMFG-UHFFFAOYSA-N
rxn:4:203242:222984,OC1CCN(Cc2ccc(-c3cnc(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)C1,YAFBNESLHRLBCC-UHFFFAOYSA-N
rxn:4:203242:222991,OC1CCCN(c2ccc(-c3cnc(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)C1,RBKYCJWVCVDFLP-UHFFFAOYSA-N
rxn:4:204066:224708,Cc1cc(C(=O)N2CCC(N(C)C)CC2)cc(-c2ccc3cc(OC(F)(F)F)ccc3c2)c1,XCQZKALUKQASOD-UHFFFAOYSA-N
rxn:4:206006:225172,Fc1ccc(CN2CCOCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,REHOJWUHVINPEW-UHFFFAOYSA-N
rxn:4:212748:223597,CC1CN(c2cc(CN3CCCCC3)cc(-c3ccc(OCCN4CCC5(CC4)OCCO5)c(Cl)c3)c2)CCN1C(=O)OC(C)(C)C,XBSJIEVWUDKAJO-UHFFFAOYSA-N
rxn:4:212748:224598,COc1cc(N2CCC(C)CC2)ccc1-c1cc(CN2CCCCC2)cc(N2CCN(C(=O)OC(C)(C)C)C(C)C2)c1,UHUJCNNLVWAJJC-UHFFFAOYSA-N
rxn:4:214082:223964,CC(C)N1CCN(Cc2ccc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)cc2N2CCOCC2)CC1,FMNHBYRUHGCZOG-UHFFFAOYSA-N
rxn:4:214894:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(C)CC4)c(N4CCOCC4)c3)cc2)CC1,YNKLMFOLUMHLEU-MCZWQBSQSA-N
rxn:4:223147:192843,Fc1cc(C(F)(F)F)ccc1-c1ccc(-c2ccc(C3CNCCO3)cc2)cn1,ZVGIHRVCCLTFMK-UHFFFAOYSA-N
rxn:4:224013:189246,CN(C)CCc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(F)c1,ZJHKCWKXCKZBRU-UHFFFAOYSA-N
rxn:4:224013:192557,O=C([O-])C1(c2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)ccn2)CCC1,ZHLATSVDGQKCIX-UHFFFAOYSA-M
rxn:4:224390:189252,CCN(C)Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1,QEJZVUQZYGZWGU-UHFFFAOYSA-N
rxn:4:224390:197051,CN1CCCC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,OPTZWHHBRWNHJF-UHFFFAOYSA-N
rxn:4:225766:188744,CCCOc1c(F)cc(-c2ccc(C=C[N+](=O)[O-])c(OC)c2)c(C)c1F,NWHPUVPKOVTLJW-UHFFFAOYSA-N
rxn:4:226797:185754,FC(F)(F)C(Oc1cncc(-c2cnc(-n3ccnc3)c(Cl)c2)c1)C(F)(F)F,AFXQYIZBOCBDAN-UHFFFAOYSA-N
rxn:4:228232:185754,FC(F)(F)C(Oc1cncc(-c2cnc(Cl)c(C3CC3)c2)c1)C(F)(F)F,RGQOYXFRZUOZJF-UHFFFAOYSA-N
rxn:4:180052:223130,OC1CN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cc2)C1,CHTCMPKDCTWOFE-UHFFFAOYSA-N
rxn:4:184649:224390,CCOC(=O)Cc1cc(C)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C#N)c1,RIHABUYWANTBLT-UHFFFAOYSA-N
rxn:4:185709:225923,FC(F)(F)COCc1cncc(-c2cnc(OC3CCCC3)nc2Cl)c1,LBOSLMIADUBCLA-UHFFFAOYSA-N
rxn:4:185754:227198,FC(F)(F)C(Oc1cncc(-c2cnc3cc(Cl)ccc3c2)c1)C(F)(F)F,CLFGGMLJPDVBSU-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:4:189902:224013,COC1CN(Cc2ccc(C)c(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)c2)C1,JNZMZULPNHWFQD-UHFFFAOYSA-N
rxn:4:190231:225839,COc1c(Cl)cc(C(=O)N2CCOC(C)C2)cc1-c1cnc(-c2cccc(F)c2)nc1,KOJKSMXKVUUJPE-UHFFFAOYSA-N
rxn:4:191779:224013,COc1cc(F)c([N+](=O)[O-])cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,YOQFFFXXAJHKGA-UHFFFAOYSA-N
rxn:4:192812:222855,COc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)cc(C2CCCNC2)c1,ZYSOTYPCUJEVJL-UHFFFAOYSA-N
rxn:4:192817:223034,CC(C)(C)NC(=O)c1cncc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,GERXOUPJPFKZQX-UHFFFAOYSA-N
rxn:4:192843:222987,Cc1nc(C2CCNCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,JMBJVBFFKSTBGG-UHFFFAOYSA-N
rxn:4:193244:224348,O=C(c1cc(F)cc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)c1)N1CCOCC1,RFBANAHGLZILHJ-UHFFFAOYSA-N
rxn:4:193285:225314,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCOCC1,HLAMJCIAOGWFBE-UHFFFAOYSA-N
rxn:4:193758:224390,CC1CCCN(C(=O)c2ccc(F)c(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c2)C1,JHDAOCZUGPVVKF-UHFFFAOYSA-N
rxn:4:194420:224331,O=C(c1cccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N1CC2CC1CO2,DMIWZPPLRDNEBK-UHFFFAOYSA-N
rxn:4:196636:224331,Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1N1C(=O)C=CC1=O,NLRCWAILUSMHAX-UHFFFAOYSA-N
rxn:4:202969:224331,NOCc1ccc([N+](=O)[O-])cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,VAFUJNDUBZCWQH-UHFFFAOYSA-N
rxn:4:203242:222985,Cc1nc(C2CCCNC2)ccc1-c1cnc(-c2ccc(OC(F)(F)F)cc2)cn1,SLPCUTGEVCELRY-UHFFFAOYSA-N
rxn:4:206000:222438,O=C(Nc1cc([N+](=O)[O-])ccc1F)c1ccc(Cl)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,FLWWZMUVGYSNTN-UHFFFAOYSA-N
rxn:4:206886:224331,CN1CCN(C(=O)c2cc(F)c(F)c(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c2)CC1,WXLCLEMZZBHQEM-UHFFFAOYSA-N
rxn:4:212745:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCOCC4)cc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)c3)cc2)CC1,WOWCJGBEKIDHEN-CCZUJOCFSA-N
rxn:4:212843:226572,CN1CCN(c2ccc(-c3cnc(OC4CCCC4)nc3)c3c2C[C@H](N(Cc2ccccc2)Cc2ccccc2)CC3)CC1,FHXLCDASAZBWLP-JGCGQSQUSA-N
rxn:4:214062:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(CC)CC4)c(N4CCOCC4)c3)cc2)CC1,HUGPAVFKWKAMPF-OGESRWMOSA-N
rxn:4:217311:224846,CCC1CCC(c2ccc(-c3cc([N+](=O)[O-])cc4cn[nH]c34)cc2)CC1,UTFZXFVDTSBRND-UHFFFAOYSA-N
rxn:4:222126:224056,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(Cn4c(CN5CCN(C)CC5)nc5c4c(=O)n(C)c(=O)n5C)cc3)c(F)c2)CC1,LMVSEIRZBVHIHO-YOCNBXQISA-N
rxn:4:224013:189411,CN(Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(F)c1)C1CC1,UYRIMDZJZLDHHB-UHFFFAOYSA-N
rxn:4:224014:189941,COC(=O)c1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)cc(N2CCOCC2)c1,DPIHKQFAHSXNBM-UHFFFAOYSA-N
rxn:4:224390:189292,CON(C)C(=O)c1ccc(C)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,YRPWEECZXYGADR-UHFFFAOYSA-N
rxn:4:224390:190196,CN(Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1Cl)C1CCOCC1,WDDFJASCMUXRJL-UHFFFAOYSA-N
rxn:4:224390:193054,O=C(c1cccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1Cl)N1CCCC1,WXCJUBFPZVHATN-UHFFFAOYSA-N
rxn:4:227697:185754,COC(=O)c1cc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)cnc1Cl,RVCFOLVQXMLUJA-UHFFFAOYSA-N
rxn:4:175939:223406,COc1cc(COC2CCCCO2)ccc1-c1cncc2cc[nH]c12,OZHZNXWDQFNGDQ-UHFFFAOYSA-N
rxn:4:184394:225837,COC(=O)Cc1cc(-c2cnc(-c3ccc(Cl)cc3)nc2)c(C#N)c(C(F)F)c1,BWGWEUNJXXZAFB-UHFFFAOYSA-N
rxn:4:185754:228584,FC(F)(F)C(Oc1cncc(-c2ccnc(C3CC3)c2)c1)C(F)(F)F,YZODVZLUZCFESA-UHFFFAOYSA-N
rxn:4:186545:225648,Cc1ccc(-c2ncc(-c3cc(C(=O)ON4C(=O)CCC4=O)c(F)cc3C(F)(F)F)cn2)cc1,VZLKPRCBIOLIHF-UHFFFAOYSA-N
rxn:4:188769:224390,COC(=O)c1cc(C)c(C#N)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,KUGGYKGRUNCCEV-UHFFFAOYSA-N
rxn:4:189770:224390,CN(C)CC1(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,ZTWWISFANXTESN-UHFFFAOYSA-N
rxn:4:189785:225314,COc1c(-c2cnc(-c3ccc(F)cc3)nc2Cl)cc([N+](=O)[O-])cc1C(C)(C)C,MXACZOWRSNYXBH-UHFFFAOYSA-N
rxn:4:189831:224390,O=C(Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1)N1CCOCC1,CYGLXVHSUNBUQJ-UHFFFAOYSA-N
rxn:4:189941:224390,COC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(N2CCOCC2)c1,XNPLQEYPTLNALC-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:4:192799:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(-c2cccc(C(F)(F)F)c2)cn1,WLFNIKZSJOMFDO-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:4:192843:222858,CN(C)CCNC(=O)c1cccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c1,FWGUGHVMUAMSTF-UHFFFAOYSA-N
rxn:4:192843:223000,Fc1cc(C(F)(F)F)ccc1-c1ccc(-c2ccc(C3CCCNC3)c(F)c2)cn1,ZLBVDVJAGMBJEQ-UHFFFAOYSA-N
rxn:4:192843:225831,Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cnc1N1CCOCC1,SBULKRWDXHVZHR-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:4:193759:224390,CC1CCCCN1C(=O)c1ccc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,ZLGGIMVYMCJSAP-UHFFFAOYSA-N
rxn:4:196453:222807,O=C(NC1CC1)c1cc(-c2ccc(-c3ccc(F)cc3F)nc2)cc([N+](=O)[O-])c1,SOALKJZUAUVVTO-UHFFFAOYSA-N
rxn:4:204091:224428,CCCCOc1ccc2cc(-c3ccc(CN4CCC(N(C)C)CC4)cc3C)ccc2c1,RJHVQORWLQFQPY-UHFFFAOYSA-N
rxn:4:205979:225088,COc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)ccc1OCCN(C)C,KPIANRIKYQPLGJ-UHFFFAOYSA-N
rxn:4:206000:225228,CN1CCN(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(F)c2)CC1,UZCXJQVZWDWYFP-UHFFFAOYSA-N
rxn:4:206000:225882,FC(F)(F)c1ccc(-c2ncc(-c3cnc(Cl)c(C4CCOCC4)c3)cn2)cc1,SKYNPNDBOYDGPV-UHFFFAOYSA-N
rxn:4:209184:225156,O=C(c1ccc(F)c(-c2cnc(-c3cccc(F)c3)nc2Cl)c1)N1CCCC1,HOWMEECKNOJDBZ-UHFFFAOYSA-N
rxn:4:224013:189214,O=C(ON1C(=O)CCC1=O)c1cccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1F,LVPQNVYSBNRGIQ-UHFFFAOYSA-N
rxn:4:224013:189415,Cc1cc(OC(C)C)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1[N+](=O)[O-],GDNADBTUENWEDI-UHFFFAOYSA-N
rxn:4:224013:189527,COc1ccc(CN2CCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,INETUNAHKBTKND-UHFFFAOYSA-N
rxn:4:224331:186773,Fc1cc(OCCN2CCCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,UDTQJYWADSNXAF-UHFFFAOYSA-N
rxn:4:224390:186479,FC(F)(F)Oc1cc(CN2CCC2)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,ZPHWZSXYDHMZTL-UHFFFAOYSA-N
rxn:4:224390:193485,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)cc1C(=O)N1CCCC1,JZNVTFGPLNDSQA-UHFFFAOYSA-N
rxn:4:225697:185754,Fc1ccc(-c2cncc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)c2)cc1,AHHKBLYFLLXKBB-UHFFFAOYSA-N
rxn:4:226623:185748,FC(F)(F)C(Oc1cccnc1-c1cnc(-c2cccnc2)nc1)C(F)(F)F,ZHTDXMWOFDVKFZ-UHFFFAOYSA-N
rxn:4:227688:192843,COc1ccc([N+](=O)[O-])cc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,GDQWZQPMQBDBBA-UHFFFAOYSA-N
rxn:4:173604:222389,CCOC(=O)c1c(C)oc2cc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c(OC(=O)c3ccco3)cc12,SXEJVUIUDQPJQV-UHFFFAOYSA-N
rxn:4:175939:222399,COc1cc(COC2CCCCO2)ccc1-c1cccc(C(=O)Nc2nc[nH]n2)c1,PYEFBPBOEBNACM-UHFFFAOYSA-N
rxn:4:180052:222847,N#Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc(C2CCCNC2)c1,VUPDHJJNABQQTF-UHFFFAOYSA-N
rxn:4:185754:225967,Cc1nccn1-c1ncc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)cc1Cl,CKFBBEZYBCAHHR-UHFFFAOYSA-N
rxn:4:186770:225837,CCN(C(=O)c1cccc(-c2cnc(-c3ccc(Cl)cc3)nc2)c1Cl)C(C)C,LGDRMXAKIQLLLP-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:4:189219:224013,O=C(ON1C(=O)CCC1=O)c1ccc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,FEXLRMWEKHBUNA-UHFFFAOYSA-N
rxn:4:189771:224013,Cc1cc(CN(C)C2CC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,ULVMQUXIJNUSES-UHFFFAOYSA-N
rxn:4:189952:224331,COc1c(Cl)cc(C(=O)N2CCOCC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,QIUIAVMKFLKXOK-UHFFFAOYSA-N
rxn:4:190070:224331,Cc1ccc(C(=O)c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)cc1S(N)(=O)=O,LMARNSBOTFONAI-UHFFFAOYSA-N
rxn:4:192675:224331,CCc1c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)[nH]c(C)c1C(C)=O,JZQFVPGBQZVENV-UHFFFAOYSA-N
rxn:4:192799:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(-c2cccc(C(F)(F)F)c2)cn1,ZZMFDCKFIUGDTO-UHFFFAOYSA-N
rxn:4:192807:223000,Fc1cc(-c2ccc(-c3ccccc3C(F)(F)F)cn2)ccc1C1CCCNC1,BHLYLMLOXLXMSA-UHFFFAOYSA-N
rxn:4:192817:222983,OC1CCN(Cc2cccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c2)C1,YWMLDGLKOUYABB-UHFFFAOYSA-N
rxn:4:193183:224390,COc1cc(C)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C)c1S(N)(=O)=O,WJJLQDQRPOEAOT-UHFFFAOYSA-N
rxn:4:193285:225316,O=C(c1cc(F)c(F)c(-c2cnc(-c3cccc(F)c3)nc2Cl)c1)N1CCOCC1,ZDPDYAAZFBTCJC-UHFFFAOYSA-N
rxn:4:193483:224013,Cc1cc(C(=O)N2CCCC2)c(F)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,URFOHSQRVWTTFY-UHFFFAOYSA-N
rxn:4:193490:224013,Cc1c(C(=O)N2CCCC2)cc(F)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,AWYSBRCQJLGTNW-UHFFFAOYSA-N
rxn:4:201939:224331,Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1OCC(=O)N1CCN(C)CC1,SQHHTGPGWIRWQH-UHFFFAOYSA-N
rxn:4:202161:226064,COc1cc(CN2CCC(N(C)C)CC2)ccc1-c1ccc(C2CCCCC2)cc1,BKSPCOXUSQFNMV-UHFFFAOYSA-N
rxn:4:203244:224846,CCC1CCC(c2ccc(-c3ccc(C(=O)ON4C(=O)CCC4=O)c(F)n3)cc2)CC1,KNGGGXBGCFCHSS-UHFFFAOYSA-N
rxn:4:205990:222888,FC(F)(F)c1ccc(-c2cnc(-c3ccc(CN4CCNCC4)c(Cl)c3)nc2)cc1,XECKWRRTKGZKPN-UHFFFAOYSA-N
rxn:4:206000:223007,Fc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C2CCNCC2)c1,KJWPKYJSACKCAR-UHFFFAOYSA-N
rxn:4:207037:224056,CCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCCN(C)CC4)c3)c(F)c2)CC1,DSWOJLRRVRDSDE-HCGLCNNCSA-N
rxn:4:222933:192843,CC(C)(C)OC(=O)Nc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cn1,XWNLPIQYFFPMTJ-UHFFFAOYSA-N
rxn:4:223002:205990,Fc1cc(C2CCNCC2)ccc1-c1ncc(-c2ccc(C(F)(F)F)cc2)cn1,PAQWCCBACAUFFA-UHFFFAOYSA-N
rxn:4:223062:191437,CCCc1ncc(-c2cnc(C3CCNCC3)cc2F)s1,PUOBAMFBMQISGS-UHFFFAOYSA-N
rxn:4:224006:189906,COc1cc(CN2CCCC2)ccc1-c1cc2cc(OC(F)(F)F)ccc2nc1OC,ISSUBKLMKWKGCZ-UHFFFAOYSA-N
rxn:4:224331:186668,COc1ccc(CCN(C)C)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,PIVXGKVCRLFFBK-UHFFFAOYSA-N
rxn:4:224331:193120,Cc1ccc(C(=O)N2CC(F)(F)C2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,YTWYTGKVVPYGGQ-UHFFFAOYSA-N
rxn:4:224348:186020,COC(=O)c1cc(OC)c(C#N)c(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)c1,PFEYTEAQYVPHEM-UHFFFAOYSA-N
rxn:4:224390:186187,COC(=O)Cc1cc(C#N)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C,FIGQYFYGXZKWLQ-UHFFFAOYSA-N
rxn:4:225900:193862,CN(C)Cc1ccc([N+](=O)[O-])cc1-c1ccc(-c2ccc(C(C)(C)C)cc2)nc1,TWIVAYHCBOFTJY-UHFFFAOYSA-N
rxn:4:185742:225837,O=[N+]([O-])c1cc(F)c(OCC(F)(F)F)c(-c2cnc(-c3ccc(Cl)cc3)nc2)c1,LTNAUCZAVDJBOT-UHFFFAOYSA-N
rxn:4:185770:226038,COc1cc(C(F)(F)F)c(F)cc1-c1ccc(OCCON)c(Cl)c1,AGQJADGXRZMSMR-UHFFFAOYSA-N
rxn:4:185816:224331,COC(=O)Cc1ccc(C#N)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1F,XPUZATGRRCZSKO-UHFFFAOYSA-N
rxn:4:188744:228392,COc1cc(-c2ccc(C(F)(F)F)cc2)ccc1C=C[N+](=O)[O-],YTJHNRXNKAPGJK-UHFFFAOYSA-N
rxn:4:189543:224390,COC1CN(Cc2cc(F)cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c2)C1,ZDRQMCUSMLASNB-UHFFFAOYSA-N
rxn:4:189958:224001,COc1c(F)cc(C(=O)N2CCOCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)c(Cl)c1,LIIWTWXSTJHFHU-UHFFFAOYSA-N
rxn:4:189958:224331,COc1c(F)cc(C(=O)N2CCOCC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,GVAJOOXVYXHBQI-UHFFFAOYSA-N
rxn:4:190203:223334,CN(Cc1ccc(-c2cc3ccc(F)cc3[nH]2)c(F)c1)C1CCOCC1,IEPWFLDHBUEINL-UHFFFAOYSA-N
rxn:4:192504:224424,CCCC1CCC(c2ccc(-c3cc(CN(C)C)ccc3F)cc2)CC1,UBHGTMUTEGDKSR-UHFFFAOYSA-N
rxn:4:192817:222743,CC(c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1)N1CCC(O)CC1,WBEOYYAMRXBUCE-UHFFFAOYSA-N
rxn:4:192843:222389,Fc1cc(C(F)(F)F)ccc1-c1ccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)cn1,RCKZQPXQBYWXDN-UHFFFAOYSA-N
rxn:4:192843:225004,O=C1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4F)nc3)cc2)CC1,PTQXERFEBZAOEY-UHFFFAOYSA-N
rxn:4:192890:224331,Cc1c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)ccc(C(=O)N(C)C)c1F,VNWGDMDQMGFLNM-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:4:197015:224001,CN1CCO[C@H](c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)c(Cl)c3)cc2)C1,XDEWQVOVVBBRKW-NRFANRHFSA-N
rxn:4:197028:226864,CN1CCC(=O)CC1c1ccc(-c2cc(F)c(OC(F)F)c(F)c2)cc1,HFPZOBHTPCYZKM-UHFFFAOYSA-N
rxn:4:205990:222998,Fc1cc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc(C2CCCNC2)c1,AFXQCFCDTILMLA-UHFFFAOYSA-N
rxn:4:206000:222780,CN(C)CCNC(=O)c1cc(F)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,TYEXGOOSLZRSEU-UHFFFAOYSA-N
rxn:4:206000:223001,Fc1ccc(C2CCCNC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,GPUCHLXUDQLGSC-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:4:206902:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCN(C)CC4)c3)cc2)CC1,ACVNCYOMBSHIEF-HCGLCNNCSA-N
rxn:4:208996:223040,Cc1nc(C2CC2)nc(Cl)c1-c1ccc(C(=O)NC2CC2)c(F)c1,FOQGBLSPAULDJA-UHFFFAOYSA-N
rxn:4:214900:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(C)CC4)c(N4CCCCC4)c3)cc2)CC1,PKKDCSHWSCYXSS-OGESRWMOSA-N
rxn:4:218775:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc4c(ccn4CC(=O)N4CCN(CC(=O)N5CCCCCC5)CC4)c3)cc2)CC1,AVUSDPXYNIFBOL-UEOVJWFCSA-N
rxn:4:222985:205990,Cc1nc(C2CCCNC2)ccc1-c1ncc(-c2ccc(C(F)(F)F)cc2)cn1,KPJVHJRGJSPJNS-UHFFFAOYSA-N
rxn:4:224013:188994,COC(=O)C1(c2cncc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)c2)CC1,UYTAURLSABYEFV-UHFFFAOYSA-N
rxn:4:224013:191417,O=C(c1ccnc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1F)C(F)(F)F,CZNPGCYDSTXKEF-UHFFFAOYSA-N
rxn:4:224331:190685,COC(=O)Cc1c[nH]c2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c(C)cc12,KARJXBMBAQWMKO-UHFFFAOYSA-N
rxn:4:224848:212745,CC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCOCC4)cc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)c3)cc2)CC1,HLQYWUPYFMCYLT-HBPRZLDLSA-N
rxn:4:227300:185754,FC(F)(F)C(Oc1cncc(-c2cncc(OC3CCC3)c2)c1)C(F)(F)F,ODWWNEKIHZNMMK-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:4:182020:224390,O=C1CC(=O)CC(c2cccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c2)C1,LSGWWOFNZCZDQV-UHFFFAOYSA-N
rxn:4:185742:225844,O=[N+]([O-])c1cc(F)c(OCC(F)(F)F)c(-c2cnc(-c3ccccc3)nc2Cl)c1,QNDHOEDYPXIEDX-UHFFFAOYSA-N
rxn:4:185749:225835,Fc1ccc(-c2ncc(-c3cc(OC(C(F)(F)F)C(F)(F)F)ccn3)cn2)cc1,QNWBSKJVHZGBNW-UHFFFAOYSA-N
rxn:4:185753:225658,Fc1ccc(-c2ccc(-c3cnccc3OC(C(F)(F)F)C(F)(F)F)cn2)cc1,BPTNIIDXAOTWMK-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:4:189399:224390,COc1ccc(CN(C)C)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,MVYJIVFADGOHSH-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:4:189779:224331,CN(Cc1cc(F)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1)C1CCC1,LZUGSNFEDYIDRK-UHFFFAOYSA-N
rxn:4:192816:222780,CN(C)CCNC(=O)c1cc(F)cc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)c1,SCZRSYSXHTYNOM-UHFFFAOYSA-N
rxn:4:193258:224001,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)c(Cl)c2)c(F)c1)N1CCOCC1,PUFXMCNVMAPBLP-UHFFFAOYSA-N
rxn:4:193456:224390,COc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cnc1C1CCOCC1,UIHTYDDKQVDWSI-UHFFFAOYSA-N
rxn:4:193483:224390,Cc1cc(C(=O)N2CCCC2)c(F)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,NJHCQOVWHXJYAU-UHFFFAOYSA-N
rxn:4:196453:222511,O=C(NC1CCCCC1)c1cc(-c2ccc(-c3ccc(F)cc3F)nc2)cc([N+](=O)[O-])c1,VETNDVJEHBKNIC-UHFFFAOYSA-N
rxn:4:202228:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cc(C(C)C)cc(C(=O)N4CCN(C)CC4)c3OC)cc2)CC1,BWCKVMCIDFQSGV-SOAUALDESA-N
rxn:4:205990:222947,OC1CCCN(c2ncc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)c(Cl)n2)C1,CHIJLZXGBUNPOU-UHFFFAOYSA-N
rxn:4:205990:223004,Fc1cc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)ccc1C1CCNCC1,LIVXFBNZEDVCBY-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:4:214078:223879,CCCc1ccc(-c2ccc(-c3ccc(CN4CCN(CC)CC4)c(N4CCCCC4)c3)c(F)c2F)cc1,YOPHPIMNSCABOU-UHFFFAOYSA-N
rxn:4:217340:224846,CCC1CCC(c2ccc(-c3cc([N+](=O)[O-])cc4nc[nH]c34)cc2)CC1,ZQTAMTRDXCSPGB-UHFFFAOYSA-N
rxn:4:221121:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc4c(ccn4CC(=O)N4CCN(CC(=O)N5CCN(C)CC5)CC4)c3)cc2)CC1,HBPOVVRLZNXROL-YALZGCRRSA-N
rxn:4:221121:225490,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc(-c6ccccc6F)cc5)ccc43)CC2)CC1,LKPXLUFHGPHUDG-UHFFFAOYSA-N
rxn:4:223062:195066,Fc1cc(N=C=S)ccc1-c1cnc(C2CCNCC2)cc1F,OSQFQYSJSUIRAV-UHFFFAOYSA-N
rxn:4:223062:205990,Fc1cc(C2CCNCC2)ncc1-c1ncc(-c2ccc(C(F)(F)F)cc2)cn1,GSAUQZLKZGTJQI-UHFFFAOYSA-N
rxn:4:224390:186353,CN(C)Cc1ccc(OC(F)(F)F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,XRIDILFLJDMXIG-UHFFFAOYSA-N
rxn:4:224390:189412,CC(C)(C)Oc1ccc([N+](=O)[O-])cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,FULLNSHNEHKPCY-UHFFFAOYSA-N
rxn:4:224390:190131,COc1c(Cl)cc(C(=O)N2CCCCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,YOKMSCIVGWXPOS-UHFFFAOYSA-N
rxn:4:225749:192843,COc1ccc(C(=O)N(C)C)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,OAGTZWDVSYGOGG-UHFFFAOYSA-N
rxn:4:225855:184346,CCOC(=O)CC(=O)c1cc(-c2cnc(-c3cccc(Cl)c3)nc2)cnc1Cl,YEXPNXNVDRNQJK-UHFFFAOYSA-N
rxn:4:226163:185754,FC(F)(F)C(Oc1cncc(-c2cccc(-c3cccnc3)c2)c1)C(F)(F)F,DHOXQMXZSSQXAV-UHFFFAOYSA-N
rxn:4:228330:185754,CCOc1cc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)cnc1F,JMYJTWWZVKUVCL-UHFFFAOYSA-N
rxn:4:177767:224390,COC(=O)C1(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC(=O)C1,AQPCPJBQHDEBBL-UHFFFAOYSA-N
rxn:4:180017:222848,CCc1cc(-c2ccc(C3OCCO3)cc2OC)cc(C2CCCNC2)n1,LORHGPYYOLHNMC-UHFFFAOYSA-N
rxn:4:186459:224390,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(OCC2CC2)c([N+](=O)[O-])c1,WMJURWDXYDJERA-UHFFFAOYSA-N
rxn:4:186543:225835,O=C(ON1C(=O)CCC1=O)c1ccc(C(F)(F)F)c(-c2cnc(-c3ccc(F)cc3)nc2)c1,QTPGUQFCYQRCKE-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:4:191772:224013,COc1cc(Cl)c([N+](=O)[O-])cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,QFANOOHMBQIXCH-UHFFFAOYSA-N
rxn:4:192639:224331,O=C(c1cc(F)c(F)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N1CCC1,UVJZSJKNQHJJDO-UHFFFAOYSA-N
rxn:4:192718:224013,Fc1ccc(CN2CCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,VDJANWSEYYVTGI-UHFFFAOYSA-N
rxn:4:192812:222999,FC(F)(F)c1ccc(-c2ccc(-c3cc(Cl)cc(C4CCCNC4)c3)nc2)cc1,HCUAZYDPOOZKDD-UHFFFAOYSA-N
rxn:4:192841:222985,Cc1nc(C2CCCNC2)ccc1-c1cc(Cl)c(-c2ccc(C(F)(F)F)cc2)cn1,MSZMCHDLPHFNME-UHFFFAOYSA-N
rxn:4:192843:223085,OC1CCN(c2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4F)nc3)cnc2Cl)C1,HYZVKAOPZKZIMW-UHFFFAOYSA-N
rxn:4:192843:226276,COc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1CN(C)C,QBWVJIBYEWVBJL-UHFFFAOYSA-N
rxn:4:192847:223312,c1cc(-c2ccc(C3CNC3)cc2)ncc1OC1CCCC1,MFNNGCITZLNENS-UHFFFAOYSA-N
rxn:4:193007:224013,CC(C)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc(S(N)(=O)=O)c1,HEGKBNKVWDBSFZ-UHFFFAOYSA-N
rxn:4:193227:224331,O=C(c1cc(Cl)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N1CCOCC1,JDHANNNAOMUDQK-UHFFFAOYSA-N
rxn:4:193285:225225,Cc1ccccc1-c1ncc(-c2cc(C(=O)N3CCOCC3)cc(F)c2F)c(Cl)n1,HILVTNIMPNVMCP-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:4:196716:224390,O=C1CCOC(c2ccnc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c2)C1,CRGXRQZELDXYHU-UHFFFAOYSA-N
rxn:4:205979:222957,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cc(C2CCCNC2)c1,NQSOMXMNUWPICD-UHFFFAOYSA-N
rxn:4:205980:223000,Fc1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)cn2)ccc1C1CCCNC1,LOGSKOJSEQNBCB-UHFFFAOYSA-N
rxn:4:205990:224772,O=C(c1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)c(Cl)c1)N1CCOCC1,JQLCCPZIIUOBMX-UHFFFAOYSA-N
rxn:4:206000:223004,Fc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1C1CCNCC1,APKDVWGGYWUWGJ-UHFFFAOYSA-N
rxn:4:207036:225079,CN1CCCN(Cc2ccc(-c3ccc4cc(OC(F)F)ccc4c3)cc2)CC1,AZGYEFJKIRFNCQ-UHFFFAOYSA-N
rxn:4:212745:224022,CC1CN(c2cc(CN3CCOCC3)cc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2)CCN1C(=O)OC(C)(C)C,VPKDYQOLJMDTCS-UHFFFAOYSA-N
rxn:4:212745:224702,Cc1c(-c2cc(CN3CCOCC3)cc(N3CCN(C(=O)OC(C)(C)C)C(C)C3)c2)cc(F)c(OC2CCCC2)c1F,TXWNTRCVTQNNGU-UHFFFAOYSA-N
rxn:4:214082:223726,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(C(C)C)CC4)c(N4CCOCC4)c3)c(F)c2)CC1,PFEYKGUTNODHPS-OGESRWMOSA-N
rxn:4:214082:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(C(C)C)CC4)c(N4CCOCC4)c3)cc2)CC1,ALZXBPXUNKYVIV-OGESRWMOSA-N
rxn:4:214894:223728,CCCCCC1CCC(c2ccc(-c3ccc(CN4CCN(C)CC4)c(N4CCOCC4)c3)c(F)c2)CC1,BCOZLCWDKLGKNA-UHFFFAOYSA-N
rxn:4:224390:185727,O=[N+]([O-])c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(OCC(F)F)c1,UZKGYQZXUJZIAB-UHFFFAOYSA-N
rxn:4:224390:187107,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1OCCN1CCOCC1,DROSCIOEXWTQNL-UHFFFAOYSA-N
rxn:4:225837:184346,CCOC(=O)CC(=O)c1cc(-c2cnc(-c3ccc(Cl)cc3)nc2)cnc1Cl,YOHGCIBABVJQFX-UHFFFAOYSA-N
rxn:4:225900:192816,CN(C)Cc1ccc([N+](=O)[O-])cc1-c1ccc(-c2cccc(C(F)(F)F)c2)nc1,DLCDAGALMGLILL-UHFFFAOYSA-N
rxn:4:184835:224390,CCN(CC)C(=O)c1cc(Cl)c(OC)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,ATISTKWODONUKZ-UHFFFAOYSA-N
rxn:4:185754:228230,FC(F)(F)C(Oc1cncc(-c2cnc(C3CC3)c(Cl)c2)c1)C(F)(F)F,FBKABEZKIWGNTG-UHFFFAOYSA-N
rxn:4:185822:225970,COC(=O)Cc1cc(F)c(-c2cnc(Cl)c(-n3ccnc3C)c2)cc1C#N,LRLGALIDBFWWPC-UHFFFAOYSA-N
rxn:4:186318:224331,CCCOc1cc(C)c([N+](=O)[O-])cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,CQQNBLHIQFWCCV-UHFFFAOYSA-N
rxn:4:188710:224005,COC(OC)c1cncc(-c2cnc(Cl)c(-c3ccccc3C(F)(F)F)c2)c1,DSZYZHZHFLWDRS-UHFFFAOYSA-N
rxn:4:188744:226050,COc1cc(-c2c(F)cc(OC(F)(F)F)cc2F)ccc1C=C[N+](=O)[O-],HXEJWJCVQSHKQV-UHFFFAOYSA-N
rxn:4:188744:226327,COc1cc(-c2ccc(C3(C#N)CC3)cc2Cl)ccc1C=C[N+](=O)[O-],KTHRQPHJDJIUAT-UHFFFAOYSA-N
rxn:4:189248:224259,CN(C)CCc1ccc(F)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c1,QEGRUGZANNZLLT-UHFFFAOYSA-N
rxn:4:192727:224013,CC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc(C2COC2)n1,JDZDWZSOBJOFBV-UHFFFAOYSA-N
rxn:4:192817:222998,Fc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C2CCCNC2)c1,LNERCAAGDPCDIO-UHFFFAOYSA-N
rxn:4:193285:225315,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccccc3F)nc2Cl)c1)N1CCOCC1,HJFCJZHPMUQDPK-UHFFFAOYSA-N
rxn:4:196951:224014,CN1CCCC1c1cccc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)c1,ULTVYBIHPKSFQN-UHFFFAOYSA-N
rxn:4:203859:224061,CCCC1CCC(c2ccc(-c3ccc(CN4CCC(N(C)C)C4)cc3)c(F)c2)CC1,DGFUASUEHZBSPM-UHFFFAOYSA-N
rxn:4:205979:222985,Cc1nc(C2CCCNC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)cn1,JXVYPGUPETZISI-UHFFFAOYSA-N
rxn:4:205988:223002,Fc1cc(C2CCNCC2)ccc1-c1ncc(-c2cccc(C(F)(F)F)c2)cn1,DXZZTHJURCGXKU-UHFFFAOYSA-N
rxn:4:212737:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCOCC4)cc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)cc2)CC1,OHWGYCXAGSZKFG-KWQFAZJVSA-N
rxn:4:212740:224464,CCc1ccc(-c2ccc(-c3cc(CN4CCCCC4)cc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)c(F)c2)cc1,DPMIIARDLUUCQE-UHFFFAOYSA-N
rxn:4:214062:224424,CCCC1CCC(c2ccc(-c3ccc(CN4CCN(CC)CC4)c(N4CCOCC4)c3)cc2)CC1,RVFDVVVDHZMPMO-UHFFFAOYSA-N
rxn:4:214082:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(C(C)C)CC4)c(N4CCOCC4)c3)cc2)CC1,HDTRNTJAPKBLRR-QVYRIUEQSA-N
rxn:4:221121:226066,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc(-c6ccccc6)cc5)ccc43)CC2)CC1,SGISYQQAQLNWJM-UHFFFAOYSA-N
rxn:4:222396:192843,O=C(NC1CCC(O)CC1)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1,LCNOGZABHMTYIB-UHFFFAOYSA-N
rxn:4:222958:206000,Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C1CCNCC1,DDEZFPNOMPKCPU-UHFFFAOYSA-N
rxn:4:224013:189399,COc1ccc(CN(C)C)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,HLBKIIBWUPHHCD-UHFFFAOYSA-N
rxn:4:224331:192873,Cc1cc(C(=O)N(C)C)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,FPFVYWAPFZYEMJ-UHFFFAOYSA-N
rxn:4:224390:184573,CCOC(=O)c1cc(OC)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C#N,AHPHXEKPLHSDDC-UHFFFAOYSA-N
rxn:4:224390:184595,CCC(Oc1cncc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1)C(=O)OC,AVLXNAAMVUUGIT-UHFFFAOYSA-N
rxn:4:225476:185754,Cc1ccc(-c2ccc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)cn2)cc1,DEWQLCGZGCITSR-UHFFFAOYSA-N
rxn:4:228738:185754,COc1cc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)cc(C)n1,HYHWZPFNJTZNMF-UHFFFAOYSA-N
rxn:4:183264:225837,O=C1CCC2(CC1)CCc1cc(-c3cnc(-c4ccc(Cl)cc4)nc3)ccc12,UFYGHKUOFXFALB-UHFFFAOYSA-N
rxn:4:185749:227299,CN(C)Cc1cc(F)cc(-c2cc(OC(C(F)(F)F)C(F)(F)F)ccn2)c1,FPOMKBMVXAVDFG-UHFFFAOYSA-N
rxn:4:188744:225305,COc1cc(-c2cnc(C3CCC3)c(C(F)(F)F)c2)ccc1C=C[N+](=O)[O-],FTHSVWVRYFNSBO-UHFFFAOYSA-N
rxn:4:188752:224331,CS(=O)(=O)CC(=O)c1cncc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,LZXYBSHMELTSRU-UHFFFAOYSA-N
rxn:4:189683:224390,CC(C)(C)[S@@](=O)/N=C/c1cc(F)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,PDEJKOKXIIEBFG-VMWIZRQZSA-N
rxn:4:189829:224331,COc1c(Cl)cc(C(=O)N2CCCC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,NUEBUZGQUFQTIO-UHFFFAOYSA-N
rxn:4:190138:224390,COc1c(F)cc(C(=O)N2CCCCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,CRDGUTJCWWQIJL-UHFFFAOYSA-N
rxn:4:191494:224013,CC(=O)Oc1cnc(Cl)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,DWZODBSGJXVTIO-UHFFFAOYSA-N
rxn:4:191834:224014,COc1c(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)cc([N+](=O)[O-])c(F)c1F,LGRHSZGYUVDKDR-UHFFFAOYSA-N
rxn:4:192799:226132,Cc1cc(C2(C#N)CC2)ccc1-c1ccc(-c2cccc(C(F)(F)F)c2)cn1,JMTHDWCJDHKDNO-UHFFFAOYSA-N
rxn:4:192812:222405,O=C1NC(=O)C(c2cccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cn3)c2)N1,XJGXYIDMKYDYMC-UHFFFAOYSA-N
rxn:4:192812:223000,Fc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)ccc1C1CCCNC1,WRQSRDHJEJNWNK-UHFFFAOYSA-N
rxn:4:192843:224359,CCN(CC)C(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc([N+](=O)[O-])c1,YHMTUCTVXOKCQZ-UHFFFAOYSA-N
rxn:4:193409:224390,O=C1CCN(C(=O)c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(F)c2F)CC1,BFXSTUYWWKDIJS-UHFFFAOYSA-N
rxn:4:193699:224390,Cc1cc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1S(=O)(=O)N1CCOCC1,ORGKVRHPXHNCQX-UHFFFAOYSA-N
rxn:4:193879:224013,O=C(c1ccc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1)N1CCC2(CC1)CC2,YUIXJIOQCFWDQQ-UHFFFAOYSA-N
rxn:4:195600:223062,Cc1cc(N=C=S)c(F)cc1-c1cnc(C2CCNCC2)cc1F,BIISLMOSVGYBNI-UHFFFAOYSA-N
rxn:4:196453:222847,N#Cc1cc(-c2ccc(-c3ccc(F)cc3F)nc2)cc(C2CCCNC2)c1,BEOSPZLIYDDFFY-UHFFFAOYSA-N
rxn:4:196882:223966,O=C1CC(=O)CC(c2ccc(-c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)cn2)C1,CUNUKTYWIJJRIP-UHFFFAOYSA-N
rxn:4:207036:224877,CN1CCCN(Cc2ccc(-c3ccc(COC4CCCCC4)cc3)cc2)CC1,WULWIWOEZUKBPB-UHFFFAOYSA-N
rxn:4:207058:224854,Cc1cc(-c2c(C)cc(-c3ccccc3)cc2C)ccc1S(=O)(=O)N1CCN(C)CC1,KMNQYWBMZJNANK-UHFFFAOYSA-N
rxn:4:211669:224846,CCC1CCC(c2ccc(-c3cc4[nH]cnc4c(F)c3F)cc2)CC1,JZDWNJCKBZINSN-UHFFFAOYSA-N
rxn:4:212748:223847,CCCCCC1CCC(c2ccc(-c3cc(CN4CCCCC4)cc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)c3)cc2)CC1,YBYOFHUIOOWQJY-UHFFFAOYSA-N
rxn:4:223157:206000,CCNC(=O)c1cc(F)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,YQATXFXNDXWZPX-UHFFFAOYSA-N
rxn:4:224013:189117,O=C(CC1OCCO1)c1cncc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,FCMYDGROWQUNIQ-UHFFFAOYSA-N
rxn:4:224013:191392,O=C(c1cncc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1)C(F)(F)F,ZWOYQXROVQUVSQ-UHFFFAOYSA-N
rxn:4:224331:191930,CC(=O)c1ccc([N+](=O)[O-])cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,BWUGGGURYUKQHC-UHFFFAOYSA-N
rxn:4:224390:187724,CCOC(=O)Cc1c[nH]c2c(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cccc12,RCYPBNZDUHVRPK-UHFFFAOYSA-N
rxn:4:224424:207030,CCCC1CCC(c2ccc(-c3cccc(CC4CCCN(C)CC4)n3)cc2)CC1,BPNUUBUIHJYIQS-UHFFFAOYSA-N
rxn:4:228733:185754,COc1cc(C)ncc1-c1cncc(OC(C(F)(F)F)C(F)(F)F)c1,RAKOICZRNWLGDW-UHFFFAOYSA-N
rxn:4:176890:224331,CC(=O)CC(=O)c1ccc(F)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,XQHZBVHJRZAGAN-UHFFFAOYSA-N
rxn:4:180052:223000,Fc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1C1CCCNC1,ASKVZEFAHQRJCE-UHFFFAOYSA-N
rxn:4:185754:226338,FC(F)(F)C(Oc1cncc(-c2ccnc(OC3CCCC3)c2)c1)C(F)(F)F,FBGISSJDEVNAEG-UHFFFAOYSA-N
rxn:4:185754:227283,N#Cc1cc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)cc(C2CC2)n1,ZDIRHIINIVYJTI-UHFFFAOYSA-N
rxn:4:185754:228360,CC(C)c1ncc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)c(Cl)n1,FSODINNCVOSGMH-UHFFFAOYSA-N
rxn:4:185754:228548,CCCc1cncc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)c1,QWNIILULMBVFQY-UHFFFAOYSA-N
rxn:4:185754:228674,FC(F)(F)C(Oc1cncc(-c2cnc3sccc3c2)c1)C(F)(F)F,YBFFJEBXFIKJTJ-UHFFFAOYSA-N
rxn:4:185783:226012,N#Cc1cc(-c2ccc(OCC(F)(F)F)cc2F)ccc1OC[C@H]1CO1,HCFKJMAGZWBSED-CQSZACIVSA-N
rxn:4:191777:224013,COc1ccc([N+](=O)[O-])c(F)c1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,NAQRPLWUSLWCAX-UHFFFAOYSA-N
rxn:4:192817:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,VEPWEUZGXUTFHK-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:4:193161:224331,Fc1ccc(CN2CCCC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,UZYRLRGEFUWIDL-UHFFFAOYSA-N
rxn:4:193285:226815,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccsc3)nc2Cl)c1)N1CCOCC1,KPQWHNTUHSFRNB-UHFFFAOYSA-N
rxn:4:193381:224390,O=C1CCCC(=O)N1Cc1cc(F)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,XXWGVEUNESKSTP-UHFFFAOYSA-N
rxn:4:205979:225900,CN(C)Cc1ccc([N+](=O)[O-])cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)cn1,BLIOZEPKBWTXSH-UHFFFAOYSA-N
rxn:4:206000:222405,O=C1NC(=O)C(c2cccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c2)N1,GCKWRYWELRKEIA-UHFFFAOYSA-N
rxn:4:206607:225316,O=C(c1cnc(Cl)c(-c2cnc(-c3cccc(F)c3)nc2Cl)c1)N1CCCCC1,UICNGDKLAXYCKI-UHFFFAOYSA-N
rxn:4:222126:224022,CN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc2)CC1,KLXDGVNXGGJLHD-UHFFFAOYSA-N
rxn:4:222913:192843,O=S(=O)(NCc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1)C1CC1,UJBCXUAKARAODD-UHFFFAOYSA-N
rxn:4:223000:203242,Fc1cc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)ccc1C1CCCNC1,JVTCVLGXDJDPLT-UHFFFAOYSA-N
rxn:4:223281:185754,OC1(c2ccc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)cn2)COC1,FTMIIAHIIWGHLM-UHFFFAOYSA-N
rxn:4:224013:186435,CN(C)CCC(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1,SYMHWEWMRIVPAQ-UHFFFAOYSA-N
rxn:4:224013:189227,O=C(ON1C(=O)CCC1=O)c1c(F)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1F,YTQYKIXRIUYRTQ-UHFFFAOYSA-N
rxn:4:224013:190791,COc1cc(C(=O)N2CC3CC3C2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,JWJMJJYPAADUJM-UHFFFAOYSA-N
rxn:4:224423:207037,CCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCCN(C)CC4)c3)cc2)CC1,HFAUNSJYPVJGEU-ALOJWSFFSA-N
rxn:4:225837:186278,CN(C)C(=O)c1cc(OC(F)F)cc(-c2cnc(-c3ccc(Cl)cc3)nc2)c1,OYMVQOMCFWJGJB-UHFFFAOYSA-N
rxn:4:228651:185754,FC(F)(F)C(Oc1cncc(-c2cnn3ccccc23)c1)C(F)(F)F,YGCGFKUXRMAHLE-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:4:185741:225856,FC(F)(F)C(F)(F)COc1ccc(-c2cc(Cl)cc(-c3cnccn3)c2)cn1,AZNXITHXHAEEBR-UHFFFAOYSA-N
rxn:4:185749:226701,FC(F)(F)C(Oc1ccnc(-c2cnc(-c3ccsc3)c(Cl)c2)c1)C(F)(F)F,MCEZWJYFMLIZRK-UHFFFAOYSA-N
rxn:4:185754:224310,FC(F)(F)C(Oc1cncc(-c2cc(-n3cccn3)cc(-n3cccn3)c2)c1)C(F)(F)F,ZGGXGCUKYGXLKF-UHFFFAOYSA-N
rxn:4:187676:224848,CC[C@H]1CC[C@H](c2ccc(-c3cc(CN(C)C4CCOCC4)cc(C(C)(C)C)c3)cc2)CC1,BMSRQONIZVBKCI-ALOJWSFFSA-N
rxn:4:189410:224331,CN(Cc1cc(F)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1)C1CC1,CXQBDYOKTCQTPW-UHFFFAOYSA-N
rxn:4:192552:224013,COc1ncc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(C)c1C(C)=O,RCVKKKUMDFUMAM-UHFFFAOYSA-N
rxn:4:192792:222926,Cc1nc(N2CCCC(O)C2)ncc1-c1cc(-c2ccc(C(F)(F)F)cc2)ccn1,XXXYVXHTVVCABN-UHFFFAOYSA-N
rxn:4:192816:222405,O=C1NC(=O)C(c2cccc(-c3ccc(-c4cccc(C(F)(F)F)c4)nc3)c2)N1,ARAFKNFIMGLLOH-UHFFFAOYSA-N
rxn:4:192817:222807,O=C(NC1CC1)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1,CKHBOFHDERJXJU-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:4:193285:226814,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccco3)nc2Cl)c1)N1CCOCC1,JIIFQTRFVAAIDG-UHFFFAOYSA-N
rxn:4:194307:224013,COC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c2cc[nH]c2c1C,PTNCZLXGCSEWDT-UHFFFAOYSA-N
rxn:4:194517:222984,OC1CCN(Cc2ccc(-c3ccc(-c4nc5cc(S(F)(F)(F)(F)F)ccc5o4)cc3)cc2)C1,BVXRZPJOZYKGLV-UHFFFAOYSA-N
rxn:4:194523:224331,CC(C)(C)C(=O)n1ccc2c(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cccc21,KVNYKSREPZZNFP-UHFFFAOYSA-N
rxn:4:196458:222511,O=C(NC1CCCCC1)c1cc(-c2ccc(-c3ccc(F)cc3F)cn2)cc([N+](=O)[O-])c1,JPKHUFVHZMLIQX-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:4:196477:222807,O=C(NC1CC1)c1cc(-c2ccc(-c3ccc(F)c(F)c3)nc2)cc([N+](=O)[O-])c1,NVZSPBBZERPZAP-UHFFFAOYSA-N
rxn:4:203242:223002,Fc1cc(C2CCNCC2)ccc1-c1cnc(-c2ccc(OC(F)(F)F)cc2)cn1,OKOBKIWSSPENJE-UHFFFAOYSA-N
rxn:4:204065:224422,CCCc1ccc(-c2ccc(-c3ccc(C(=O)N4CCC(N(C)C)CC4)cc3C)cc2)cc1,QTYDZBCSHYSDIV-UHFFFAOYSA-N
rxn:4:207037:224708,CN1CCCN(Cc2cccc(-c3ccc4cc(OC(F)(F)F)ccc4c3)c2)CC1,RBQDIXXFELEZBV-UHFFFAOYSA-N
rxn:4:212745:224600,Cc1ccc(-c2cc(F)c(-c3cc(CN4CCOCC4)cc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)c3)cc2F)cc1,XVSAPECICGHQNC-UHFFFAOYSA-N
rxn:4:212748:224846,CCC1CCC(c2ccc(-c3cc(CN4CCCCC4)cc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)c3)cc2)CC1,MQGJWPYATDTSTB-UHFFFAOYSA-N
rxn:4:212751:224331,CC1CN(c2cc(CN3CCC(F)(F)CC3)cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c2)CCN1C(=O)OC(C)(C)C,TYQOZMKFXAPWAK-UHFFFAOYSA-N
rxn:4:212839:224554,CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4cccc(OCc5ccccc5)c4F)ccn23)CC1,MPDJLCDOCRUCJJ-UHFFFAOYSA-N
rxn:4:213265:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(C(=O)N4CCC(N5CCC(Oc6nccs6)CC5)CC4)o3)cc2)CC1,LXYDTBOFYDFODW-MCZWQBSQSA-N
rxn:4:213471:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(S(=O)(=O)N4CCN(CCN5C(=O)C6C7C=CC(C7)C6C5=O)CC4)cc3)cc2)CC1,CFBXYHMPWKNZKA-NHNCHSQYSA-N
rxn:4:223062:195151,Fc1cc(C2CCNCC2)ncc1-c1ccc(N=C=S)c(F)c1F,PSENNEUFQCIKPL-UHFFFAOYSA-N
rxn:4:223062:196115,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCNCC3)cc2F)c1C,BYSSISJZHIRROL-UHFFFAOYSA-N
rxn:4:224035:206676,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(C)CC4)o3)cc2)CC1,RUIYBCDOKPDMAW-HZCBDIJESA-N
rxn:4:224348:182019,O=C1CC(=O)CC(c2ccc(-c3ccc(-c4cccc(C(F)(F)F)c4)nc3)cc2)C1,WMVSQHZUIQECDH-UHFFFAOYSA-N
rxn:4:226707:185754,FC(F)(F)C(Oc1cncc(-c2cnc(Cl)c(-c3ccco3)c2)c1)C(F)(F)F,VRRHMAHJPHUKDI-UHFFFAOYSA-N
rxn:5:195607:227910:225639,CCC(C)c1ccc(-c2cc([N+](=O)[O-])c(-c3cccnc3N3CCC(C)CC3)cc2C)cn1,FHQTVTBRFLWFRO-UHFFFAOYSA-N
rxn:4:183483:224390,CCOC(=O)CC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1,KFSVVDXXTAWEQS-UHFFFAOYSA-N
rxn:4:185737:225955,Cc1nccn1-c1cc(F)c(-c2cc([N+](=O)[O-])cc(F)c2OCC(F)F)cn1,PWODKDNAWNAJQF-UHFFFAOYSA-N
rxn:4:185742:226626,Cc1nc(-n2cccc2)ncc1-c1cc([N+](=O)[O-])cc(F)c1OCC(F)(F)F,IFADCYOBNXYFHF-UHFFFAOYSA-N
rxn:4:185765:225941,COCCOc1cncc(-c2cnc(C3CC3)c(C(F)(F)F)c2)c1,IKYBJGKKJBWNNP-UHFFFAOYSA-N
rxn:4:189785:225316,COc1c(-c2cnc(-c3cccc(F)c3)nc2Cl)cc([N+](=O)[O-])cc1C(C)(C)C,IEXAQDSHOMNAMU-UHFFFAOYSA-N
rxn:4:191432:223062,CCCc1cnc(-c2cnc(C3CCNCC3)cc2F)s1,MANVZJYLQBYUAM-UHFFFAOYSA-N
rxn:4:192817:223141,FC(F)(F)c1ccc(-c2ccc(-c3cncc(C4CCNCC4)c3)cn2)cc1,IIRGKFSXYNRMNB-UHFFFAOYSA-N
rxn:4:192817:223147,FC(F)(F)c1ccc(-c2ccc(-c3ccc(C4CNCCO4)cc3)cn2)cc1,YFHXTEWGVLTZHI-UHFFFAOYSA-N
rxn:4:192843:224755,O=C(c1ccc(F)c(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c1)N1CCOCC1,ICEHGJUPWXUFAZ-UHFFFAOYSA-N
rxn:4:193122:225837,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccc(Cl)cc3)nc2)c1)N1CCCC1,RYIPTDXYTYWGGF-UHFFFAOYSA-N
rxn:4:193163:224331,Fc1cc(CN2CCCC2)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,WACLNMZVEJVOSF-UHFFFAOYSA-N
rxn:4:193229:224390,O=C(c1cccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1Cl)N1CCOCC1,HNUJMDCNLOAFSP-UHFFFAOYSA-N
rxn:4:193285:225229,Cc1cccc(-c2ncc(-c3cc(C(=O)N4CCOCC4)cc(F)c3F)c(Cl)n2)c1,FSSAPQUMEXUQTN-UHFFFAOYSA-N
rxn:4:193285:226822,O=C(c1cc(F)c(F)c(-c2cnc(-c3cccs3)nc2Cl)c1)N1CCOCC1,QTMFYECRGXLHMK-UHFFFAOYSA-N
rxn:4:193288:224390,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N1CCSCC1,ZTFVHFMFPGORLS-UHFFFAOYSA-N
rxn:4:194066:224013,COc1ccc2oc([N+](=O)[O-])cc2c1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,CPTQJGQEZOLDFR-UHFFFAOYSA-N
rxn:4:200097:228009,CCOC(=O)c1cc([N+](=O)[O-])cc(-c2ccc(C3CC3)c(F)c2)c1C#N,BMTFFRQQNPMTRB-UHFFFAOYSA-N
rxn:4:203242:222792,CC(C)(C)OC(=O)Nc1ccc(F)c(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)c1,GGAWIPJINWMMRP-UHFFFAOYSA-N
rxn:4:203242:224300,COc1cc(C(=O)N2CCSCC2)ccc1-c1cnc(-c2ccc(OC(F)(F)F)cc2)cn1,ABFMIUWVRYAIAN-UHFFFAOYSA-N
rxn:4:203242:224645,COc1cc(C(=O)N2CCCC2)ccc1-c1cnc(-c2ccc(OC(F)(F)F)cc2)cn1,CZEMTHSBROZYBZ-UHFFFAOYSA-N
rxn:4:205979:226134,Cc1c(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cc(C#N)cc1C1CC1,OEMFMHGENKMHEN-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:4:206000:222808,CC(C)NC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1,YZXHJRBCTTWCMJ-UHFFFAOYSA-N
rxn:4:206005:225088,COc1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)ccc1OCCN(C)C,ANFUSAVSFIXKQU-UHFFFAOYSA-N
rxn:4:212839:224511,CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccc(OCc5ccccc5)cc4F)ccn23)CC1,YUTZRHKQIGDWFO-UHFFFAOYSA-N
rxn:4:214900:223726,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(C)CC4)c(N4CCCCC4)c3)c(F)c2)CC1,MESZARMQWXNJKS-QVYRIUEQSA-N
rxn:4:221121:223722,CC(C)CCOc1ccc(-c2ccc(-c3ccc4c(ccn4CC(=O)N4CCN(CC(=O)N5CCN(C)CC5)CC4)c3)cc2)cc1,SCRXHWCPTXCXOZ-UHFFFAOYSA-N
rxn:4:222855:192799,COc1cc(-c2ccc(-c3cccc(C(F)(F)F)c3)cn2)cc(C2CCCNC2)c1,BOXKFMFBGXGHCY-UHFFFAOYSA-N
rxn:4:222908:205999,CC(C)(C)OC(=O)Nc1cncc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)c1,QUEDKBLPNUQDGB-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:4:224348:190190,CN(Cc1ccc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)cc1)C1CCOCC1,GQIKNUCAGIJIHS-UHFFFAOYSA-N
rxn:4:227297:192843,CN(C)Cc1ccc(F)c(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c1,LUZPLFPWTHRICM-UHFFFAOYSA-N
rxn:4:180997:223062,Fc1cc(C(F)(F)F)ccc1-c1cnc(C2CCNCC2)cc1F,RXYDLYVGSNLGQR-UHFFFAOYSA-N
rxn:4:184607:224331,COc1cc(C(=O)C[N+](=O)[O-])cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1OC,DGVQWAANEAKQGU-UHFFFAOYSA-N
rxn:4:185754:228657,FC(F)(F)C(Oc1cncc(-c2cccn3nccc23)c1)C(F)(F)F,OUCHYNAIEKKORO-UHFFFAOYSA-N
rxn:4:185767:225941,COCCOc1cc(-c2cnc(C3CC3)c(C(F)(F)F)c2)cnc1Cl,NQZFIWCFAAQOPA-UHFFFAOYSA-N
rxn:4:186318:224390,CCCOc1cc(C)c([N+](=O)[O-])cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,SNNSOAICDFXFIX-UHFFFAOYSA-N
rxn:4:186348:224390,CC(C)COc1c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(F)cc1[N+](=O)[O-],DCDKTRIKACEXOR-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:4:191761:224013,CC(=O)c1cc(C#N)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,GPWJISJIPLIFHV-UHFFFAOYSA-N
rxn:4:192510:224013,CC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc(C2CC2)n1,BFTZGSJMJQKPCV-UHFFFAOYSA-N
rxn:4:192779:225900,CN(C)Cc1ccc([N+](=O)[O-])cc1-c1ccc(-c2ccc(Cl)cc2)c([N+](=O)[O-])c1,MDEIHNLCQQGNFA-UHFFFAOYSA-N
rxn:4:192817:222847,N#Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C2CCCNC2)c1,QEAKFQJKAIALIC-UHFFFAOYSA-N
rxn:4:192842:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(-c2cnc(F)c(C(F)(F)F)c2)cc1,IRMGWCCPWIGCNL-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:4:193213:224013,COc1cc(N2CCCC2=O)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,ZCNTVFSNBKFQFW-UHFFFAOYSA-N
rxn:4:196475:222807,O=C(NC1CC1)c1cc(-c2ccc(-c3cc(F)cc(F)c3)nc2)cc([N+](=O)[O-])c1,AKVTYZGIEDZAJD-UHFFFAOYSA-N
rxn:4:196951:224001,CN1CCCC1c1cccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)c(Cl)c2)c1,RTOSNHHCRYKTHA-UHFFFAOYSA-N
rxn:4:203242:222999,FC(F)(F)Oc1ccc(-c2cnc(-c3cc(Cl)cc(C4CCCNC4)c3)cn2)cc1,SIHIZBYSIQGSEI-UHFFFAOYSA-N
rxn:4:205983:222405,O=C1NC(=O)C(c2cccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nn3)c2)N1,OAJAREYWIGKVOP-UHFFFAOYSA-N
rxn:4:205988:222947,OC1CCCN(c2ncc(-c3ncc(-c4cccc(C(F)(F)F)c4)cn3)c(Cl)n2)C1,JOCXZUNZNURVSZ-UHFFFAOYSA-N
rxn:4:209806:224357,COc1nc2ccc(C(F)(F)F)cc2cc1-c1ccc(C2CN(C)CCO2)nc1,ZYYVIZZVLUJTBV-UHFFFAOYSA-N
rxn:4:212748:224848,CC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCCCC4)cc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)c3)cc2)CC1,MQGJWPYATDTSTB-IVCFNLRISA-N
rxn:4:212839:223968,CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4cc(OC(F)(F)F)ccc4-c4ccccc4)ccn23)CC1,IBRSWZYRWMCWSJ-UHFFFAOYSA-N
rxn:4:223062:191280,Fc1cc(C2CCNCC2)ncc1-c1ncc(OC(F)F)cc1Cl,VOQCLNSKADJEGC-UHFFFAOYSA-N
rxn:4:223386:188744,COc1cc(-c2cc(/C=N/O)ccc2Cl)ccc1C=C[N+](=O)[O-],MLHVJNDGCRCEHG-UFJHCMKRSA-N
rxn:4:223597:212745,CC1CN(c2cc(CN3CCOCC3)cc(-c3ccc(OCCN4CCC5(CC4)OCCO5)c(Cl)c3)c2)CCN1C(=O)OC(C)(C)C,CJNTUXTWLUBSGA-UHFFFAOYSA-N
rxn:4:224390:183236,O=C1CC2(CS(=O)(=O)C2)Oc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc21,VHMBPVLNSUGXLK-UHFFFAOYSA-N
rxn:4:225246:185754,Fc1cccc(-c2cc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)cnc2Cl)c1,ZHUOYSZKQQHDAM-UHFFFAOYSA-N
rxn:4:225456:208045,CN1CCC(c2ccc(-c3ncc(Cl)cc3C#N)cc2)CC1,UNSFDIITGPSRRP-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:4:179467:224390,CSc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C(C)=O)c1F,VBYLMOLAGWBXBL-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:4:184402:224390,COC(=O)Cc1cc(C#N)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C(F)F)c1,FTIXYOZIYZJMDQ-UHFFFAOYSA-N
rxn:4:184407:224013,COC(=O)Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(C#N)cc1C(F)F,BHHNVZFCUYMRGX-UHFFFAOYSA-N
rxn:4:184544:224013,COC(=O)Cc1cc(C#N)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1OC,BFBQZJMAPXVAFG-UHFFFAOYSA-N
rxn:4:185754:223407,FC(F)(F)C(Oc1cncc(-c2cnc3cc[nH]c3c2)c1)C(F)(F)F,PELQAHDEQGZDKO-UHFFFAOYSA-N
rxn:4:185777:225881,COC(=O)c1cc(CC#N)cc(-c2ccc(C3CCOCC3)nc2F)c1,HXMKDUILLISKAF-UHFFFAOYSA-N
rxn:4:186753:224390,COc1cc(CN(C)C2CC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,HCJHEBMRGGDDCF-UHFFFAOYSA-N
rxn:4:188744:223397,COc1cc(-c2ccc3c(c2)CCN3)ccc1C=C[N+](=O)[O-],RIGSQXKJKKRLAG-UHFFFAOYSA-N
rxn:4:192817:222927,Cc1nc(N2CCCCC2O)ncc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,PYFRZPAYBHWNTI-UHFFFAOYSA-N
rxn:4:192817:222977,Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,XLWFTXHFMFATAQ-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:4:193502:225314,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCCCC1,QOYFPSJHYXKBBM-UHFFFAOYSA-N
rxn:4:195820:223062,Fc1cc(C2CCNCC2)ncc1-c1cnc(Cl)c(C2CC2)c1F,LZJAIRLXYSORTE-UHFFFAOYSA-N
rxn:4:202274:223728,CCCCCC1CCC(c2ccc(-c3ccc([C@H]4CN(Cc5ccccc5)C[C@@H]4N(C)C)cc3)c(F)c2)CC1,GXQGSWGTJAPALD-ZTFNTAHLSA-N
rxn:4:203859:224424,CCCC1CCC(c2ccc(-c3ccc(CN4CCC(N(C)C)C4)cc3)cc2)CC1,DEFWPFZBTMGHNQ-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:4:206000:222814,CC(C)(C)OC(=O)Nc1nccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1F,DQEMAUJTNZWCRF-UHFFFAOYSA-N
rxn:4:206000:222857,COc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C2CCNCC2)c1,HEKIMEJGTFWLFO-UHFFFAOYSA-N
rxn:4:206000:222959,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1C1CCNCC1,OIFWBVUGQOALHU-UHFFFAOYSA-N
rxn:4:212740:224056,CCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCCCC4)cc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)c(F)c2)CC1,COPJPTKDRORBAH-KWQFAZJVSA-N
rxn:4:217329:224424,CCCC1CCC(c2ccc(-c3cc([N+](=O)[O-])c4cc[nH]c4n3)cc2)CC1,IHGPHJCGCCQWFP-UHFFFAOYSA-N
rxn:4:222857:206000,COc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C2CCNCC2)c1,HEKIMEJGTFWLFO-UHFFFAOYSA-N
rxn:4:223409:185754,FC(F)(F)C(Oc1cncc(-c2cnc3[nH]ccc3c2)c1)C(F)(F)F,WYZASRADGWCMSJ-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:4:224390:177174,CCOc1c(C(C)=O)cccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,GBWSEJFICBSRKK-UHFFFAOYSA-N
rxn:4:225835:186821,O=C(c1cc(OC(F)(F)F)cc(-c2cnc(-c3ccc(F)cc3)nc2)c1)N1CCOCC1,GSLSSKXNODGOTF-UHFFFAOYSA-N
rxn:4:225835:193879,O=C(c1ccc(F)c(-c2cnc(-c3ccc(F)cc3)nc2)c1)N1CCC2(CC1)CC2,RIEREOMVJPDQOD-UHFFFAOYSA-N
rxn:4:225900:194351,CCc1c[nH]c2cc(-c3cc([N+](=O)[O-])ccc3CN(C)C)cc(OC)c12,KAMVZRIEZIZQLB-UHFFFAOYSA-N
rxn:4:225945:192863,Cc1cc(C(C)(C)C#N)ccc1-c1ccc(C#CC(F)(F)F)c(F)c1,PNQSAUXSZPVDIW-UHFFFAOYSA-N
rxn:4:227628:185754,FC(F)(F)C(Oc1cncc(-c2cnc(C3CCC3)nc2Cl)c1)C(F)(F)F,BCRYTPVWGUJLMC-UHFFFAOYSA-N
rxn:4:175934:223242,Cc1cc(OCCC2OCCCO2)ccc1-c1ccnc(C2CCNC2)c1,IPBCXRNIOCLQGR-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:4:184861:224424,CCCC1CCC(c2ccc(-c3cccc(CN(CC)CC)c3OC)cc2)CC1,VXBVCLUFMIMEME-UHFFFAOYSA-N
rxn:4:186663:224390,COc1cc(C(=O)ON2C(=O)CCC2=O)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,MJHBWNALJVHHFM-UHFFFAOYSA-N
rxn:4:188768:224390,COC(=O)c1ccc(C#N)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1C,QJXGZVUOMBVIGI-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:4:189211:224390,O=C(ON1C(=O)CCC1=O)c1cccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1Cl,ICJVQBLTKNHRPL-UHFFFAOYSA-N
rxn:4:189771:224331,Cc1cc(CN(C)C2CC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,RIKIZBBZDUKHGI-UHFFFAOYSA-N
rxn:4:190137:224390,Fc1cc(CCN2CCC(F)(F)CC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,ZVKHUBDKAXGVCF-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:4:192812:222977,Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cn1,LGVIYBZOACOGIS-UHFFFAOYSA-N
rxn:4:193122:225844,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccccc3)nc2Cl)c1)N1CCCC1,NMKIHZZYCNXQEO-UHFFFAOYSA-N
rxn:4:193241:226814,O=C(c1ccc(F)c(-c2cnc(-c3ccco3)nc2Cl)c1)N1CCOCC1,GAFGURDOSQPVRL-UHFFFAOYSA-N
rxn:4:193285:226821,O=C(c1cc(F)c(F)c(-c2ccc(-c3cscn3)nc2F)c1)N1CCOCC1,VSXNSZUAPWUQIH-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:4:205990:226130,FC(F)(F)c1ccc(-c2cnc(-c3ccc(CN4CCCC4)cc3)nc2)cc1,OKVTXJSAFSMVDU-UHFFFAOYSA-N
rxn:4:205999:223137,FC(F)(F)c1cccc(-c2ncc(-c3cncc(C4CCCNC4)c3)cn2)c1,VIHDGZZFSNWVPF-UHFFFAOYSA-N
rxn:4:206000:222982,O[C@@H]1CCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,MKQZOOXQSJNLQD-HXUWFJFHSA-N
rxn:4:206917:224013,CN1CCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)c(Cl)c2)CC1,WYYHCAASEURSPC-UHFFFAOYSA-N
rxn:4:207039:224848,CC[C@H]1CC[C@H](c2ccc(-c3cccc(C(C)N4CCN(C)CC4)c3)cc2)CC1,ZATPBLAPIIJHBL-FMWDMEFWSA-N
rxn:4:214082:223728,CCCCCC1CCC(c2ccc(-c3ccc(CN4CCN(C(C)C)CC4)c(N4CCOCC4)c3)c(F)c2)CC1,PFEYKGUTNODHPS-UHFFFAOYSA-N
rxn:4:214894:224424,CCCC1CCC(c2ccc(-c3ccc(CN4CCN(C)CC4)c(N4CCOCC4)c3)cc2)CC1,SVEKZUXLPZMVCM-UHFFFAOYSA-N
rxn:4:215878:224424,CCCC1CCC(c2ccc(-c3cncc(CN4CCN(C)CC4)c3)cc2)CC1,JMSJVLROAMFVFO-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:4:223320:185754,Cc1cc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)c2cn[nH]c2c1,YWFFGDXRLCZCBN-UHFFFAOYSA-N
rxn:4:224013:186799,O=C(COc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1F)N1CCOCC1,GTNIFBUUPVHVMF-UHFFFAOYSA-N
rxn:4:224331:184858,CCN(CC)Cc1ccc(OC)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,SNZRFBFGKGYOOP-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:4:225722:212748,CC1CN(c2cc(CN3CCCCC3)cc(-c3ccc(Cl)c(OCCN(C)C)c3)c2)CCN1C(=O)OC(C)(C)C,FHAOHDQIFHBKTK-UHFFFAOYSA-N
rxn:4:185754:223364,Fc1c[nH]c2ncc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)cc12,QIYINXWGJMGBCZ-UHFFFAOYSA-N
rxn:4:185754:226363,Cn1ccnc1-c1ccc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)cc1,VUGPAXBKDVPMFU-UHFFFAOYSA-N
rxn:4:188744:224001,COc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)c(Cl)c2)ccc1C=C[N+](=O)[O-],NTVVVGZFBPTUHK-UHFFFAOYSA-N
rxn:4:188744:226875,COc1cc(-c2cc(F)c(OC(F)F)cc2F)ccc1C=C[N+](=O)[O-],VHGIXCNWBGABBW-UHFFFAOYSA-N
rxn:4:189937:224013,COc1cc(C(=O)N2CCOCC2)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,WBOVSQOFGYABBT-UHFFFAOYSA-N
rxn:4:192817:223000,Fc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1C1CCCNC1,TWVBWLMCSWPOEP-UHFFFAOYSA-N
rxn:4:192843:222610,CC(C)(C)OC(=O)Nc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc([N+](=O)[O-])c1,BKIDSLXCZPAKBN-UHFFFAOYSA-N
rxn:4:192843:222984,OC1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4F)nc3)cc2)C1,KZXCFMGQRJUAAA-UHFFFAOYSA-N
rxn:4:192986:224013,Cc1cc(CN(C)C)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,JLCVJUXPOJIJGL-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:4:193480:224013,O=C1CCN(Cc2cc(F)cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)c2)CC1,GJABSWTZMJEPSO-UHFFFAOYSA-N
rxn:4:196470:222807,O=C(NC1CC1)c1cc(-c2cncc(-c3ccc(F)c(F)c3)c2)cc([N+](=O)[O-])c1,ZHKUXFBFYFHNKC-UHFFFAOYSA-N
rxn:4:197017:224357,COc1nc2ccc(C(F)(F)F)cc2cc1-c1ccc(C2=CCN(C)CC2)cc1,MHFOPNFNAHKSEW-UHFFFAOYSA-N
rxn:4:197804:224390,COc1cc2c(cc1-c1cnc(-c3ccc(C(F)(F)F)cc3)nc1)CCN(C)C2=O,RGVVNOUOQFBRNN-UHFFFAOYSA-N
rxn:4:205264:223043,Cc1cc([N+](=O)[O-])cc(-c2ccc(C(=O)NC3CC3)c(Cl)c2)c1C#N,YAMPRQAOWCRIFG-UHFFFAOYSA-N
rxn:4:205983:222995,OC1CCCN(c2cccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nn3)c2)C1,VXUWARZLMLMFNB-UHFFFAOYSA-N
rxn:4:205990:222444,COc1ccc(F)cc1C(=O)NCc1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,AQUARITZWTUSBT-UHFFFAOYSA-N
rxn:4:205990:223141,FC(F)(F)c1ccc(-c2cnc(-c3cncc(C4CCNCC4)c3)nc2)cc1,NGELAKQXSAMCEA-UHFFFAOYSA-N
rxn:4:206000:222908,CC(C)(C)OC(=O)Nc1cncc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,VYFAADPKHGNTIO-UHFFFAOYSA-N
rxn:4:207036:224708,CN1CCCN(Cc2ccc(-c3ccc4cc(OC(F)(F)F)ccc4c3)cc2)CC1,UMIKKVJUXMTFBY-UHFFFAOYSA-N
rxn:4:209183:224759,O=C(c1cc(F)cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCOCC1,VQGOQEWRBVTAFB-UHFFFAOYSA-N
rxn:4:214062:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(CC)CC4)c(N4CCOCC4)c3)cc2)CC1,RVFDVVVDHZMPMO-MCZWQBSQSA-N
rxn:4:224035:206901,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCCN(C)CC4)o3)cc2)CC1,JBXUEEQTLUGSIS-YHBQERECSA-N
rxn:4:224331:192201,CC(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C(C)=O)n1,RIXQATHBCXPZGK-UHFFFAOYSA-N
rxn:4:224390:183507,CCOC(=O)Cc1cc(C#N)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C(F)F)c1,MQAXFURFUPRZES-UHFFFAOYSA-N
rxn:4:224705:212745,CC1CCN(c2ccc(-c3cc(CN4CCOCC4)cc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)c3)c(F)c2F)CC1,LFBULRNWYIKXLQ-UHFFFAOYSA-N
rxn:4:225650:185754,Cc1ccccc1-c1ncc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)cn1,CQYMGDGCTKHFMN-UHFFFAOYSA-N
rxn:4:225835:184362,CCOC(=O)Cc1cc(F)c(C#N)c(-c2cnc(-c3ccc(F)cc3)nc2)c1,QUXYAPVXJNVGGY-UHFFFAOYSA-N
rxn:4:225865:185754,FC(F)(F)C(Oc1cncc(-c2cnc(Cl)c(-c3ccccn3)c2)c1)C(F)(F)F,MNIUYAULZPZCIU-UHFFFAOYSA-N
rxn:4:226846:188744,COc1cc(-c2ccc(C(F)(F)F)nc2OC)ccc1C=C[N+](=O)[O-],OAYVOGWPMZTDCM-UHFFFAOYSA-N
rxn:4:180150:222405,COc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2Cl)cc1,KXTMBKDYGIPRRU-UHFFFAOYSA-N
rxn:4:180155:222405,CSc1c(-c2cccc(C3NC(=O)NC3=O)c2)ccc(-c2ccccc2)c1F,JVOPLXXGMZONST-UHFFFAOYSA-N
rxn:4:180301:222405,CSc1c(-c2cccc(C3NC(=O)NC3=O)c2)ccc(C2(C)OCCO2)c1F,TZSVKXQGMNPNPN-UHFFFAOYSA-N
rxn:4:186003:224331,COC(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(C#N)cc1OC,LETUHDPTKZNSCI-UHFFFAOYSA-N
rxn:4:188744:226134,COc1cc(-c2cc(C#N)cc(C3CC3)c2C)ccc1C=C[N+](=O)[O-],GSUWLPQMTQOJQZ-UHFFFAOYSA-N
rxn:4:189198:222405,O=C1NC(=O)C(c2cccc(-c3ccc(-c4cccc(OC(F)(F)F)c4)nc3)c2)N1,LEXREIOUALLSJH-UHFFFAOYSA-N
rxn:4:189337:225316,COc1c(Cl)cc(C(=O)N(C)C)cc1-c1cnc(-c2cccc(F)c2)nc1Cl,QVWPKGIJYOZVOS-UHFFFAOYSA-N
rxn:4:189397:224390,COc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1CN(C)C,KNUGKKBPYDNZIA-UHFFFAOYSA-N
rxn:4:192812:225871,O=C1C=CC(=O)N1c1cccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)c1,HXZJVIFGCPDABE-UHFFFAOYSA-N
rxn:4:192843:222808,CC(C)NC(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc([N+](=O)[O-])c1,UZOZGQXRUJAAEI-UHFFFAOYSA-N
rxn:4:192843:224825,CON(C)C(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc([N+](=O)[O-])c1,ZZHIXCIQPVOGOF-UHFFFAOYSA-N
rxn:4:193120:225314,Cc1ccc(C(=O)N2CC(F)(F)C2)cc1-c1cnc(-c2ccc(F)cc2)nc1Cl,YIBNHKRFSNMVFJ-UHFFFAOYSA-N
rxn:4:193202:224013,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)o1)N1CCCOCC1,KAZHCZPFSZUIEO-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:4:196465:222511,O=C(NC1CCCCC1)c1cc(-c2ccnc(-c3ccc(F)c(F)c3)c2)cc([N+](=O)[O-])c1,HNMGJXNKPPGOLV-UHFFFAOYSA-N
rxn:4:196470:222511,O=C(NC1CCCCC1)c1cc(-c2cncc(-c3ccc(F)c(F)c3)c2)cc([N+](=O)[O-])c1,CNURRTSROZBHAQ-UHFFFAOYSA-N
rxn:4:201797:224331,Cc1cc(N2CCCC(C(=O)CC#N)C2=O)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,CHGZDWXMLZGENW-UHFFFAOYSA-N
rxn:4:202969:224259,NOCc1ccc([N+](=O)[O-])cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cc1,YIUCICKZFAABAE-UHFFFAOYSA-N
rxn:4:205979:226340,N#Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)c(Cl)c(C2CC2)c1,XMFPHRYLVAZBJA-UHFFFAOYSA-N
rxn:4:206000:222770,O=C(NC1CCCC1)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1Cl,JADLNQOZPAOQQS-UHFFFAOYSA-N
rxn:4:206953:224013,CN(C)C=C1CCN(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)cc2)C1=O,UPXSEAJYPSKSOH-UHFFFAOYSA-N
rxn:4:208669:224764,O=C(c1ccc(-c2cnc(-c3ccco3)nc2Cl)c(F)c1)N1CCOCC1,TVNIFKSBODBYSK-UHFFFAOYSA-N
rxn:4:209566:225088,COc1cc(-c2cnc(-c3ccc(Cl)nc3)cc2C)ccc1OCCN(C)C,RCEBAROARRPJDL-UHFFFAOYSA-N
rxn:4:212748:225542,CCCCCc1ccc(-c2cc(CN3CCCCC3)cc(N3CCN(C(=O)OC(C)(C)C)C(C)C3)c2)c(F)c1F,WVAQXWHBGYTTPN-UHFFFAOYSA-N
rxn:4:222389:174321,COc1cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c(OC)cc1OCc1ccccc1,RIPZWTBBQXRRJJ-UHFFFAOYSA-N
rxn:4:223849:212748,CCCCCc1ccc(-c2ccc(-c3cc(CN4CCCCC4)cc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)c3)cc2)cc1,PPZREEINOVAFLS-UHFFFAOYSA-N
rxn:4:224014:189952,COc1c(Cl)cc(C(=O)N2CCOCC2)cc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1Cl,XFVDHSJVEBQNPU-UHFFFAOYSA-N
rxn:4:224056:186827,CCC[C@H]1CC[C@H](c2ccc(-c3cc(C)cc(CN(CC)CC)c3)c(F)c2)CC1,XXTBZQDBOPVCAY-AFARHQOCSA-N
rxn:4:224331:189602,Cc1cc(C(=O)ON2C(=O)CCC2=O)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,CFVMNXKZBMRBHE-UHFFFAOYSA-N
rxn:4:224331:192401,N#CC1(c2cccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c2)CC(=O)C1,GFPBESGFOQLCFS-UHFFFAOYSA-N
rxn:5:188120:227082:226052,N#CCC(=O)c1cc(-c2ccccc2N2CCCC2)cc(-c2c(F)ccc(OC(F)(F)F)c2F)c1,IFOXZNPAFAQOQU-UHFFFAOYSA-N
rxn:4:180099:224386,CC(=O)C(C)(C)c1ccc(F)c(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)c1,YBFGXFFXJUJIDY-UHFFFAOYSA-N
rxn:4:180157:222405,COc1cc(-c2ccc(F)cc2)ccc1-c1cccc(C2NC(=O)NC2=O)c1,IEYDIIHEWMGNRV-UHFFFAOYSA-N
rxn:4:180515:222405,C[Si](C)(C)c1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)cc1,ZBLNLJYMEFFBOF-UHFFFAOYSA-N
rxn:4:184310:225835,O=[N+]([O-])c1ccc(OC(C(F)(F)F)C(F)(F)F)c(-c2cnc(-c3ccc(F)cc3)nc2)c1,NRLPHQXQCFLHHF-UHFFFAOYSA-N
rxn:4:185742:225314,O=[N+]([O-])c1cc(F)c(OCC(F)(F)F)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1,JXALIPVWWDQRSF-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:4:186714:224013,COC(=O)C1CN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)c(F)c2)C1,CEBDPJNHNSLSIA-UHFFFAOYSA-N
rxn:4:187045:224390,Cc1cc(OCCN2CCCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,XYHITUCZWVCOHY-UHFFFAOYSA-N
rxn:4:192816:222930,OC1CCCN(c2cc(-c3ccc(-c4cccc(C(F)(F)F)c4)nc3)cnc2Cl)C1,IRCRIDUDACIFDT-UHFFFAOYSA-N
rxn:4:193068:225314,O=C(c1cc(F)cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCCC1,RICVGMZMNGARAU-UHFFFAOYSA-N
rxn:4:193488:225314,Cc1cc(C(=O)N2CCCC2)c(F)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1,FYOMEGPIBUMMII-UHFFFAOYSA-N
rxn:4:193502:224013,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1)N1CCCCC1,BNDOUNSYTUXIEM-UHFFFAOYSA-N
rxn:4:196883:224331,O=C1CC(=O)CC(c2cncc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c2)C1,ZSXRXNYWPYWNTB-UHFFFAOYSA-N
rxn:4:197015:224259,CN1CCO[C@H](c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cc2)C1,HIOZHEFZANZUJO-QHCPKHFHSA-N
rxn:4:202969:224348,NOCc1ccc([N+](=O)[O-])cc1-c1ccc(-c2cccc(C(F)(F)F)c2)nc1,JJBFZXWWULJLIH-UHFFFAOYSA-N
rxn:4:203242:225088,COc1cc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)ccc1OCCN(C)C,FGQRMFFRKYEJQH-UHFFFAOYSA-N
rxn:4:204065:224353,Cc1cc(C(=O)N2CCC(N(C)C)CC2)ccc1-c1c(F)cc(Oc2cccc(F)c2)cc1F,IVNFWXPYYCPYOV-UHFFFAOYSA-N
rxn:4:205979:222698,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cc1Cl)N1CCC(O)CC1,PSQFHJDKVGMTHE-UHFFFAOYSA-N
rxn:4:205979:222995,OC1CCCN(c2cccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)cn3)c2)C1,HZQUSTOMSMQBPB-UHFFFAOYSA-N
rxn:4:206000:222890,COc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C2CCCNC2)n1,WXWURWYDEVTWJP-UHFFFAOYSA-N
rxn:4:207049:224264,COc1cc(-c2cccc(Cl)c2)c(F)cc1-c1cc(C)cc(CN2CCN(C)CC2)c1,CIYTWGPDKNOOFK-UHFFFAOYSA-N
rxn:4:209948:224848,CC[C@H]1CC[C@H](c2ccc(-c3cc(C#N)cc4cc[nH]c34)cc2)CC1,KBTJFTMLUGJMAQ-SAABIXHNSA-N
rxn:4:209963:223040,O=C(NC1CC1)c1ccc(-c2cc([N+](=O)[O-])cc3cc[nH]c23)cc1F,CWNUUXVJTJHUKK-UHFFFAOYSA-N
rxn:4:214058:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cncc(C(=O)N4CCC(N5CCC(OC)CC5)CC4)c3)cc2)CC1,PIIPUQDIQZBSAR-MCZWQBSQSA-N
rxn:4:222542:205990,Cc1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1OCCCN1CCNCC1,ASKWZERVASTKDN-UHFFFAOYSA-N
rxn:4:224013:188678,COc1cc(C(F)(F)F)c([N+](=O)[O-])cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,YOOOVQGIIGEYLW-UHFFFAOYSA-N
rxn:4:224331:186239,Cc1cc(OCCC#N)cc(C)c1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,DWKIRPUBJWYADS-UHFFFAOYSA-N
rxn:4:224390:197015,CN1CCO[C@H](c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,HUWKAMLJQFYCOH-FQEVSTJZSA-N
rxn:4:225228:203242,CN1CCN(c2ccc(-c3cnc(-c4ccc(OC(F)(F)F)cc4)cn3)c(F)c2)CC1,YASAXKMXBVGCNM-UHFFFAOYSA-N
rxn:4:225900:192958,COc1c(-c2ccc(-c3cc([N+](=O)[O-])ccc3CN(C)C)cc2)ccnc1F,ZWGIRIJFDZRKNZ-UHFFFAOYSA-N
rxn:4:176006:223241,Fc1c(OCc2ccccc2)ccc(-c2cncc(C3CCNC3)c2)c1C1OCCO1,HZLVSUSNJOWLDB-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:4:179846:222939,O=C(Nn1cnnc1)c1ccc(-c2ccc(OC3CCOC3)cc2F)cc1,PCJXNOBLJPMMRT-UHFFFAOYSA-N
rxn:4:180435:222405,CCc1cc(-c2cccc(C3NC(=O)NC3=O)c2)ccc1-c1ccc(C)cc1,VWFJNBVHJBNUQG-UHFFFAOYSA-N
rxn:4:185754:225658,Fc1ccc(-c2ccc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)cn2)cc1,SNBGQWUUNSHJRI-UHFFFAOYSA-N
rxn:4:185754:225972,Cc1cnn(-c2cc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)cnc2Cl)c1,UTNDVQRZJURDSA-UHFFFAOYSA-N
rxn:4:185754:227411,FC(F)(F)C(Oc1cncc(-c2ccc(-c3ccoc3)nc2)c1)C(F)(F)F,UCCVMQLQVAFNJR-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:4:186545:225151,COc1ccc(-c2ncc(-c3cc(C(=O)ON4C(=O)CCC4=O)c(F)cc3C(F)(F)F)cn2)cc1,TWEIQKKLNCFLAF-UHFFFAOYSA-N
rxn:4:186821:226822,O=C(c1cc(OC(F)(F)F)cc(-c2cnc(-c3cccs3)nc2Cl)c1)N1CCOCC1,OZPXCKUTPIIACA-UHFFFAOYSA-N
rxn:4:189533:224013,COc1cc(CN2CCC2)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,KTCDWWHJJJZXER-UHFFFAOYSA-N
rxn:4:189785:225701,COc1c(-c2ccc(-c3cccc(F)c3)nc2)cc([N+](=O)[O-])cc1C(C)(C)C,NGNMSNKTFLFYLI-UHFFFAOYSA-N
rxn:4:192491:224013,CN(C)Cc1cc(Cl)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,BYPXFFQPVXRUKR-UHFFFAOYSA-N
rxn:4:192817:226276,COc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1CN(C)C,LHZFFBJVCLPYFZ-UHFFFAOYSA-N
rxn:4:192841:222847,N#Cc1cc(-c2cc(Cl)c(-c3ccc(C(F)(F)F)cc3)cn2)cc(C2CCCNC2)c1,XVRWRNNIEFTRLC-UHFFFAOYSA-N
rxn:4:193285:224259,O=C(c1cc(F)c(F)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c1)N1CCOCC1,OMGUVCOTWKJDQA-UHFFFAOYSA-N
rxn:4:193668:224390,CCc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(N2CCOCC2)c1,YTCIDZOWRHHQCH-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:4:194527:224390,CCOc1cc2c(cc1-c1cnc(-c3ccc(C(F)(F)F)cc3)nc1)CCC(=O)N2C,ZLHPEOVHEXJOHP-UHFFFAOYSA-N
rxn:4:196464:222807,O=C(NC1CC1)c1cc(-c2cc(-c3cc(F)cc(F)c3)ccn2)cc([N+](=O)[O-])c1,BOLQJEMYCSFSEW-UHFFFAOYSA-N
rxn:4:205750:222405,N#Cc1cc(N2CC(F)(F)C2)ccc1-c1cccc(C2NC(=O)NC2=O)c1,QGLYZYKGEVBGBT-UHFFFAOYSA-N
rxn:4:205983:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nn1,ACSGIIGZILZZCT-UHFFFAOYSA-N
rxn:4:206000:226134,Cc1c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C#N)cc1C1CC1,OFYRFNXGEAYNKI-UHFFFAOYSA-N
rxn:4:212745:223754,CC1CCN(CCCOc2ccc(-c3cc(CN4CCOCC4)cc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)c3)cc2Cl)CC1,UNUFRZNQZKCKTN-UHFFFAOYSA-N
rxn:4:224331:201324,CON(C)C(=O)c1ccc(C#N)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,VBLWOPQGMHACIL-UHFFFAOYSA-N
rxn:4:224713:212748,CCCCOc1ccc(-c2cc(CN3CCCCC3)cc(N3CCN(C(=O)OC(C)(C)C)C(C)C3)c2)c(C(F)(F)F)c1,UEEGLVMCVRLVGX-UHFFFAOYSA-N
rxn:4:224764:203242,O=C(c1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)c(F)c1)N1CCOCC1,OXCFQWPLNSJCLA-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:4:225835:184418,CCOC(=O)c1cc(C#N)cc(-c2cnc(-c3ccc(F)cc3)nc2)c1C(F)F,BDKYQWSCEMSUBQ-UHFFFAOYSA-N
rxn:4:225837:186807,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3ccc(Cl)cc3)nc2)c1)N1CCOCC1,LSWFBZPNTPNROB-UHFFFAOYSA-N
rxn:4:173606:222730,CCCc1cc(-c2cc3oc(C)c(C(=O)OC(C)C)c3cc2OC(=O)CC)cc(C2CCNCC2)n1,XXMXHDSVWSLUPI-UHFFFAOYSA-N
rxn:4:180525:222405,CC1(c2ccc(-c3ccc(-c4cccc(C5NC(=O)NC5=O)c4)cc3)cc2)OCCO1,NHJSLKYYLWHLGX-UHFFFAOYSA-N
rxn:4:185754:226632,Cc1nc(-n2ccnc2)ccc1-c1cncc(OC(C(F)(F)F)C(F)(F)F)c1,BXPGSPCUGBUJLC-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:4:186290:225314,CN(C)C(=O)c1cc(OC(F)(F)F)cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1,IFRBFFYUNHTAEE-UHFFFAOYSA-N
rxn:4:186690:225314,COc1c(C(=O)OC(C)(C)C)cncc1-c1cnc(-c2ccc(F)cc2)nc1Cl,DPWUUMPDJKGSRI-UHFFFAOYSA-N
rxn:4:186821:224390,O=C(c1cc(OC(F)(F)F)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N1CCOCC1,OSYHVRYAZSXSGB-UHFFFAOYSA-N
rxn:4:188678:225314,COc1cc(C(F)(F)F)c([N+](=O)[O-])cc1-c1cnc(-c2ccc(F)cc2)nc1Cl,UNADYZTUGJLOAX-UHFFFAOYSA-N
rxn:4:189785:225135,COc1c(-c2cnc(-c3ccccc3C#N)nc2)cc([N+](=O)[O-])cc1C(C)(C)C,ZWUXNZMXVSRQIM-UHFFFAOYSA-N
rxn:4:192812:224932,COc1ccc(CN(C)C(C)C)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cn1,BKXAKOCWXYYFQQ-UHFFFAOYSA-N
rxn:4:192817:222995,OC1CCCN(c2cccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c2)C1,KYENKQIHTFJJJH-UHFFFAOYSA-N
rxn:4:192829:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(-c2cccnc2)cc1C(F)(F)F,JXWBCYHXCPEATP-UHFFFAOYSA-N
rxn:4:192843:224243,CC1CCCCN1C(=O)c1cc(F)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c1,FSAFNNXZVQPLDH-UHFFFAOYSA-N
rxn:4:193119:225314,Cc1cc(C(=O)N2CC(F)(F)C2)ccc1-c1cnc(-c2ccc(F)cc2)nc1Cl,LNTLYGVVKVLCIL-UHFFFAOYSA-N
rxn:4:193287:226814,O=C(c1ccc(-c2cnc(-c3ccco3)nc2Cl)c(F)c1F)N1CCOCC1,KNPMSBVKEBHWGT-UHFFFAOYSA-N
rxn:4:193484:224013,Cc1cc(F)c(C(=O)N2CCCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,PNBBIMNTJZANDK-UHFFFAOYSA-N
rxn:4:193661:224390,Cc1cc(CN2CCOCC2)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,JXUQBYMEYDIQJT-UHFFFAOYSA-N
rxn:4:193781:224013,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)ccc1C(=O)N1CCC(F)(F)CC1,YNVABNNLADSIHT-UHFFFAOYSA-N
rxn:4:200880:224424,CCCC1CCC(c2ccc(-c3ccc(CC(=O)N4CCC(N5CCC(OC)CC5)CC4)cc3)cc2)CC1,RZUSLBRLBRINDS-UHFFFAOYSA-N
rxn:4:201344:224331,CN(C)CCOc1ccnc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,QYGIFQODHGGUIU-UHFFFAOYSA-N
rxn:4:201939:224001,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)c(Cl)c2)ccc1OCC(=O)N1CCN(C)CC1,XDWTZSDREONJRB-UHFFFAOYSA-N
rxn:4:203242:225456,CN1CCC(c2ccc(-c3cnc(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)CC1,BZPUDAKXOYAAJF-UHFFFAOYSA-N
rxn:4:205979:222500,O=C(NCc1ccc(F)cc1)c1ccc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)c1,GBNUUKHMYHGTRE-UHFFFAOYSA-N
rxn:4:206000:224497,CCN1CCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,VNTSGBREQAHEQY-UHFFFAOYSA-N
rxn:4:224014:186815,O=C(c1ccc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)c(OC(F)(F)F)c1)N1CCOCC1,NWJJQAIZBLVWBY-UHFFFAOYSA-N
rxn:4:224331:187742,COCCCN1C(=O)C(=O)c2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)ccc21,QCSPCWVZICVTTF-UHFFFAOYSA-N
rxn:4:224390:184766,COc1cc(C(=O)N(C)OC)cc(OC)c1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,WCDKLKLNJZSJSL-UHFFFAOYSA-N
rxn:4:225314:186750,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCC(F)(F)C1,ZTRVENNJAVHMQS-UHFFFAOYSA-N
rxn:4:225316:186545,O=C(ON1C(=O)CCC1=O)c1cc(-c2cnc(-c3cccc(F)c3)nc2Cl)c(C(F)(F)F)cc1F,DIPDYQYJTLLSFW-UHFFFAOYSA-N
rxn:4:226133:188744,COc1cc(-c2cc(C3CC3)cc(C#N)c2C)ccc1C=C[N+](=O)[O-],HALSGCBIXZRNAX-UHFFFAOYSA-N
rxn:4:180052:222858,CN(C)CCNC(=O)c1cccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c1,SZVNWJZYZXZHNE-UHFFFAOYSA-N
rxn:4:180353:222405,Cc1ccc(/C=C/c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)cc1,WCWIPKFSWXJELR-MDZDMXLPSA-N
rxn:4:183686:225314,CON(C)C(=O)c1cc(OCC2CC2)cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1,GYCRWGZSFIHUAE-UHFFFAOYSA-N
rxn:4:184394:224390,COC(=O)Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C#N)c(C(F)F)c1,UEGVMJGTENWBCV-UHFFFAOYSA-N
rxn:4:185737:225953,Cc1cnn(-c2cc(F)c(-c3cc([N+](=O)[O-])cc(F)c3OCC(F)F)cn2)c1,BZUQONPURXDJNB-UHFFFAOYSA-N
rxn:4:186311:224390,CN(C)CCOc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1,UXNJZPJHEPQOFO-UHFFFAOYSA-N
rxn:4:186545:225026,COc1ccccc1-c1ccc(-c2cc(C(=O)ON3C(=O)CCC3=O)c(F)cc2C(F)(F)F)cn1,XTXKISQADHBUJP-UHFFFAOYSA-N
rxn:4:186545:226699,O=C(ON1C(=O)CCC1=O)c1cc(-c2ccc(-c3ccsc3)nc2F)c(C(F)(F)F)cc1F,VNJAZUPHZHPSST-UHFFFAOYSA-N
rxn:4:186545:226816,O=C(ON1C(=O)CCC1=O)c1cc(-c2cnc(-c3ccoc3)nc2Cl)c(C(F)(F)F)cc1F,AHLPVYHBXKPPKJ-UHFFFAOYSA-N
rxn:4:188457:225314,COC(=O)c1c(F)cc([N+](=O)[O-])cc1-c1cnc(-c2ccc(F)cc2)nc1Cl,VAYBNSFYCFNWLY-UHFFFAOYSA-N
rxn:4:188770:224390,COC(=O)c1cc(C#N)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1C,MIOKULMBVGEXAU-UHFFFAOYSA-N
rxn:4:189117:225314,O=C(CC1OCCO1)c1cncc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1,VJNXCBCMZYVCCD-UHFFFAOYSA-N
rxn:4:189121:225314,N#Cc1cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)ccc1O[C@@H]1CCOC1,LJXVXRUAXYXITE-QGZVFWFLSA-N
rxn:4:191957:224013,O=[N+]([O-])c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc(S(F)(F)(F)(F)F)c1,WKQGYHYOYGDDCY-UHFFFAOYSA-N
rxn:4:192070:224013,CCc1cc(F)c([N+](=O)[O-])cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,ISSYQWFIGPEXDC-UHFFFAOYSA-N
rxn:4:192506:224013,CC(C)c1ccc([N+](=O)[O-])cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,WEXIQISJGSVHMZ-UHFFFAOYSA-N
rxn:4:192510:224014,CC(=O)c1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)cc(C2CC2)n1,MOYSKRUPWMDWDJ-UHFFFAOYSA-N
rxn:4:192812:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cn1,FYPGPFUWVVLORA-UHFFFAOYSA-N
rxn:4:192843:222806,CCCNC(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc([N+](=O)[O-])c1,AFPFYZFBGGTNDG-UHFFFAOYSA-N
rxn:4:193070:225314,Cc1ccc(C(=O)N2CC(F)C2)cc1-c1cnc(-c2ccc(F)cc2)nc1Cl,SFEUEXYEWJPJGK-UHFFFAOYSA-N
rxn:4:193258:226822,O=C(c1ccc(-c2cnc(-c3cccs3)nc2Cl)c(F)c1)N1CCOCC1,DSOZTSOJGXPGSR-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:4:200561:223726,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(CC)CC4)c(C(=O)OC)c3)c(F)c2)CC1,MOKSHRPWAQTILI-SOAUALDESA-N
rxn:4:203993:224848,CC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCC(N(C)C)CC4)cc3)cc2)CC1,TZMZVSWEJNXBOY-HCGLCNNCSA-N
rxn:4:212748:223722,CC(C)CCOc1ccc(-c2ccc(-c3cc(CN4CCCCC4)cc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)c3)cc2)cc1,ZEISJOGXYONXNZ-UHFFFAOYSA-N
rxn:4:213265:223726,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(C(=O)N4CCC(N5CCC(Oc6nccs6)CC5)CC4)o3)c(F)c2)CC1,DMKUTEQUUUMBAM-DIVCQZSQSA-N
rxn:4:224013:191502,COC(=O)c1cc(Cl)cnc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,JOKZXKVZALMNNJ-UHFFFAOYSA-N
rxn:4:224331:186476,COC(=O)c1cc(C(=O)N(C)C)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,QAYMTNCVTAGVOA-UHFFFAOYSA-N
rxn:4:225314:184361,CCOC(=O)Cc1ccc(C#N)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1F,UKSWWZCWNNLNOP-UHFFFAOYSA-N
rxn:4:225871:192850,O=C1C=CC(=O)N1c1cccc(-c2cc(OC3CCCC3)ccn2)c1,CAFLYUVHXCVCDP-UHFFFAOYSA-N
rxn:4:226040:206000,Cc1c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])cc1[N+](=O)[O-],OPCHMIYFGLUALG-UHFFFAOYSA-N
rxn:4:180517:222405,CC(C)(C)c1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)cc1,CWCFTOJNWHVBOM-UHFFFAOYSA-N
rxn:4:183570:224390,CCOC(=O)Cc1cc(C#N)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(OC)c1,KTWDMJHYQZVVON-UHFFFAOYSA-N
rxn:4:184402:225835,COC(=O)Cc1cc(C#N)c(-c2cnc(-c3ccc(F)cc3)nc2)c(C(F)F)c1,YXHCCWGPFIZYGG-UHFFFAOYSA-N
rxn:4:184607:225314,COc1cc(C(=O)C[N+](=O)[O-])cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1OC,FOLBAKZXNUQCTH-UHFFFAOYSA-N
rxn:4:184650:224390,CCOC(=O)Cc1cc(C#N)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C,BZTBKLWZXZEPJJ-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:4:189117:224014,O=C(CC1OCCO1)c1cncc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)c1,QSUPFJXEBZNRCU-UHFFFAOYSA-N
rxn:4:189246:224259,CN(C)CCc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(F)c1,JSFBADFTBJUHPB-UHFFFAOYSA-N
rxn:4:191416:224013,O=C(c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)ncc1F)C(F)(F)F,CNHSSGGITPOUQY-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:4:193228:226814,O=C(c1cc(Cl)cc(-c2cnc(-c3ccco3)nc2Cl)c1)N1CCSCC1,PESFUOLMHCDHMI-UHFFFAOYSA-N
rxn:4:193285:225837,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccc(Cl)cc3)nc2)c1)N1CCOCC1,QLCZJEQBIRXURX-UHFFFAOYSA-N
rxn:4:193285:226824,O=C(c1cc(F)c(F)c(-c2ccc(-c3nccs3)nc2F)c1)N1CCOCC1,ACNFNIREMMKOPT-UHFFFAOYSA-N
rxn:4:193287:225314,O=C(c1ccc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c(F)c1F)N1CCOCC1,RIZVUGVRIPMSBY-UHFFFAOYSA-N
rxn:4:193288:226814,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccco3)nc2Cl)c1)N1CCSCC1,DLQLXHWJZOBTMB-UHFFFAOYSA-N
rxn:4:193502:226814,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccco3)nc2Cl)c1)N1CCCCC1,MKKNKFNVAPFRQH-UHFFFAOYSA-N
rxn:4:193899:225314,Cc1cc(CN2CCOC(C)C2)cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1,GXEUIWIWYNRFQN-UHFFFAOYSA-N
rxn:4:197020:224357,COc1nc2ccc(C(F)(F)F)cc2cc1-c1ccc(C2CCCOC2)nc1C,XDIVIERRARCZQS-UHFFFAOYSA-N
rxn:4:206006:222960,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc(C2CCNCC2)c1,WRURDLDSBYLSHA-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:4:212843:225363,CN1CCN(c2ccc(-c3ccc(C(=O)N4CC(F)(F)C4)nc3)c3c2C[C@H](N(Cc2ccccc2)Cc2ccccc2)CC3)CC1,JKMHCARRIXUTGR-WJOKGBTCSA-N
rxn:4:223040:204251,CCOC(=O)c1cc(-c2ccc(C(=O)NC3CC3)c(F)c2)c2[nH]ncc2c1,SATDZWYXQABXGE-UHFFFAOYSA-N
rxn:4:224390:180084,CC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C(C)C)c1,RCCRKYFFFMOOEQ-UHFFFAOYSA-N
rxn:4:224390:184395,COC(=O)Cc1cc(C#N)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1C(F)F,VKTJCPXJBNIVLK-UHFFFAOYSA-N
rxn:4:225314:184925,O=C(c1ccc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c(OCC(F)F)c1)N1CCOCC1,XXQWXRVZQZRMBW-UHFFFAOYSA-N
rxn:4:225314:186544,O=C(ON1C(=O)CCC1=O)c1ccc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c(C(F)(F)F)c1,FVBGZHXKMQRMFO-UHFFFAOYSA-N
rxn:4:225314:188170,O=[N+]([O-])c1cc(OC(F)F)c(F)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1,MSSBREYLYDAEGM-UHFFFAOYSA-N
rxn:4:225314:188669,Cc1c(-c2cnc(-c3ccc(F)cc3)nc2Cl)ccc([N+](=O)[O-])c1OC(F)F,IYFCOXQCGQJNJH-UHFFFAOYSA-N
rxn:4:225660:186545,O=C(ON1C(=O)CCC1=O)c1cc(-c2ccc(-c3ccccc3)nc2F)c(C(F)(F)F)cc1F,DBSJHAGKMNKFFE-UHFFFAOYSA-N
rxn:4:225835:186679,Cc1cc(OCC(C)C)c(-c2cnc(-c3ccc(F)cc3)nc2)cc1[N+](=O)[O-],SANVUJJUZWVDDB-UHFFFAOYSA-N
rxn:4:225835:193122,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccc(F)cc3)nc2)c1)N1CCCC1,IGBLPJFZSIHMHO-UHFFFAOYSA-N
rxn:5:190041:228110:226218,CCc1cnc(C#N)cc1-c1ccc(-c2c(F)ccc3ccc(C)nc23)c(C(=O)N(C)c2cccc(C)c2)c1,NOJKVAKEFCVZIJ-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:4:184687:224013,CN(C)C(=O)c1cc(OCC(F)(F)F)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,COPVUFHHPDTOEY-UHFFFAOYSA-N
rxn:4:185754:223414,FC(F)(F)C(Oc1cncc(-c2ccnc3[nH]ccc23)c1)C(F)(F)F,PGXFSAXQRDXWPY-UHFFFAOYSA-N
rxn:4:185754:228340,COc1nc(C2CC2)sc1-c1cncc(OC(C(F)(F)F)C(F)(F)F)c1,CZYACUNPIDXYQV-UHFFFAOYSA-N
rxn:4:186753:224331,COc1cc(CN(C)C2CC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,QZQIKQAVJXZTTG-UHFFFAOYSA-N
rxn:4:186769:224390,CCN(C(=O)c1cc(Cl)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1)C(C)C,OWDZJGFGEOAZCV-UHFFFAOYSA-N
rxn:4:188744:225934,COc1cc(-c2cnc(C(F)(F)F)c(C3CC3)c2)ccc1C=C[N+](=O)[O-],PNEOBDZXJWUSMF-UHFFFAOYSA-N
rxn:4:192812:222780,CN(C)CCNC(=O)c1cc(F)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)c1,VBMAQLMVCWDRBN-UHFFFAOYSA-N
rxn:4:192843:223007,Fc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc(C2CCNCC2)c1,NSUVYKOHAQZERV-UHFFFAOYSA-N
rxn:4:193120:225315,Cc1ccc(C(=O)N2CC(F)(F)C2)cc1-c1cnc(-c2ccccc2F)nc1Cl,OUMBRQXJBUGBLI-UHFFFAOYSA-N
rxn:4:193120:225316,Cc1ccc(C(=O)N2CC(F)(F)C2)cc1-c1cnc(-c2cccc(F)c2)nc1Cl,LJERAGNGCLMVRQ-UHFFFAOYSA-N
rxn:4:193120:226816,Cc1ccc(C(=O)N2CC(F)(F)C2)cc1-c1cnc(-c2ccoc2)nc1Cl,AGFHPPQEXYWQAO-UHFFFAOYSA-N
rxn:4:193628:226814,O=C(c1ccc(-c2cnc(-c3ccco3)nc2Cl)o1)N1CCC2(CC1)CC2(F)F,YFVGIDOIJVATDM-UHFFFAOYSA-N
rxn:4:203242:224291,Fc1cc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)ccc1OCCN1CCOCC1,FRRCAWHJLIYEAC-UHFFFAOYSA-N
rxn:4:205980:222405,O=C1NC(=O)C(c2cccc(-c3cnc(-c4cccc(C(F)(F)F)c4)cn3)c2)N1,XRIDGGWEKRACQP-UHFFFAOYSA-N
rxn:4:205991:225456,CN1CCC(c2ccc(-c3ccc(-c4cccc(C(F)(F)F)c4)nn3)cc2)CC1,KBRVJPUZVRQSFP-UHFFFAOYSA-N
rxn:4:206000:223062,Fc1cc(C2CCNCC2)ncc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,HVZBXVNBRRNMBV-UHFFFAOYSA-N
rxn:4:206005:222405,O=C1NC(=O)C(c2cccc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3Cl)c2)N1,FDLFWKLOXJQRCN-UHFFFAOYSA-N
rxn:4:223062:192842,Fc1cc(C2CCNCC2)ncc1-c1ccc(-c2cnc(F)c(C(F)(F)F)c2)cc1,HMCSKJWXUJDMQI-UHFFFAOYSA-N
rxn:4:224013:187095,CC1CN(C(=O)c2cc(OC(F)(F)F)cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)c2)CCO1,PNDFNUIQVIQHLM-UHFFFAOYSA-N
rxn:4:224013:190137,Fc1cc(CCN2CCC(F)(F)CC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,XTVLOOFQAVEOKH-UHFFFAOYSA-N
rxn:4:224331:186953,COC(=O)C1CN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c(C)c2)C1,SNKUYYXRSJVBEM-UHFFFAOYSA-N
rxn:4:224390:177334,COc1cc(OC)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C(C)=O,HWTNGFZTZAZYHK-UHFFFAOYSA-N
rxn:4:225314:186543,O=C(ON1C(=O)CCC1=O)c1ccc(C(F)(F)F)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1,UVFCHULZANNXJL-UHFFFAOYSA-N
rxn:4:225315:186545,O=C(ON1C(=O)CCC1=O)c1cc(-c2cnc(-c3ccccc3F)nc2Cl)c(C(F)(F)F)cc1F,PYQFPJSMSCQEQO-UHFFFAOYSA-N
rxn:4:225456:207995,CN1CCC(c2ccc(-c3nnc(C(F)F)s3)cc2)CC1,ZNSPKURVQCZCDH-UHFFFAOYSA-N
rxn:4:226443:186545,Cc1nc(-c2cccs2)ccc1-c1cc(C(=O)ON2C(=O)CCC2=O)c(F)cc1C(F)(F)F,XICHIRIJUJBOAC-UHFFFAOYSA-N
rxn:4:226815:186545,O=C(ON1C(=O)CCC1=O)c1cc(-c2cnc(-c3ccsc3)nc2Cl)c(C(F)(F)F)cc1F,WTSCZNSROCNSPL-UHFFFAOYSA-N
rxn:5:191792:225656:227821,CCc1c(C)cc(C)cc1-c1ccc([N+](=O)[O-])c(-c2cncc(N3CCCCC3C)c2)c1OC,WPGYPBVXQUZACI-UHFFFAOYSA-N
rxn:4:180350:222405,COc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)c(C)c1,RNYMSELGCMSOII-UHFFFAOYSA-N
rxn:4:185737:225972,Cc1cnn(-c2cc(-c3cc([N+](=O)[O-])cc(F)c3OCC(F)F)cnc2Cl)c1,QHQBCOQNTXQSCM-UHFFFAOYSA-N
rxn:4:185754:228246,CC(=O)c1ccc(Cl)c(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)c1,MJKFVJNJWRXRHA-UHFFFAOYSA-N
rxn:4:186663:225314,COc1cc(C(=O)ON2C(=O)CCC2=O)cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1,QSZJRJVRASNGTH-UHFFFAOYSA-N
rxn:4:188652:225314,Cc1cc([N+](=O)[O-])cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1OC(F)F,FUKYDSVISYWZFW-UHFFFAOYSA-N
rxn:4:188677:225314,COc1c(-c2cnc(-c3ccc(F)cc3)nc2Cl)cc(C(F)(F)F)cc1[N+](=O)[O-],NHXPJMMXFGHQBT-UHFFFAOYSA-N
rxn:4:189202:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(-c2ccc(OC(F)(F)F)cc2)nc1,YLJDRIKYOCSIAS-UHFFFAOYSA-N
rxn:4:189399:224014,COc1ccc(CN(C)C)cc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1Cl,CPHOBMZQQVIVTO-UHFFFAOYSA-N
rxn:4:189625:224331,CC(C)N(C)Cc1cc(F)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,KCMSQIFKFVMLMT-UHFFFAOYSA-N
rxn:4:189785:224014,COc1c(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)cc([N+](=O)[O-])cc1C(C)(C)C,MDMSNDPBNXPRTG-UHFFFAOYSA-N
rxn:4:193285:225839,O=C(c1cc(F)c(F)c(-c2cnc(-c3cccc(F)c3)nc2)c1)N1CCOCC1,CTTVMWIBSFUKRE-UHFFFAOYSA-N
rxn:4:193462:224390,O=C1CCN(Cc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2Cl)CC1,NXSUWQBAUFLVQQ-UHFFFAOYSA-N
rxn:4:193556:226814,Cc1ccc(C(=O)N2CCOCC2)cc1-c1cnc(-c2ccco2)nc1Cl,LMWYITUOLRXRSY-UHFFFAOYSA-N
rxn:4:196785:222807,Cc1cccc(-c2ccc(-c3cc(C(=O)NC4CC4)cc([N+](=O)[O-])c3)c(F)n2)c1,BTCUULGALDUWJH-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:4:202969:224390,NOCc1ccc([N+](=O)[O-])cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,PGXSGLNAALHEBZ-UHFFFAOYSA-N
rxn:4:203242:226134,Cc1c(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)cc(C#N)cc1C1CC1,AQRSBLSYHHUOTE-UHFFFAOYSA-N
rxn:4:203248:226134,Cc1c(-c2cnc(Oc3cccc(C(F)(F)F)c3)nc2)cc(C#N)cc1C1CC1,PUAAALXRAIOENU-UHFFFAOYSA-N
rxn:4:205660:226134,Cc1c(-c2cnc(OC3CCSC3)nc2)cc(C#N)cc1C1CC1,DNTLJAHRTSCQEE-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:4:205979:222847,N#Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cc(C2CCCNC2)c1,SENNNEWSUDPKLM-UHFFFAOYSA-N
rxn:4:206000:222865,CCCCNC(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1Cl,ROMHQXIYMHILJV-UHFFFAOYSA-N
rxn:4:206000:226155,CC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C2CC2)c1,MITWQOOYCCXGBB-UHFFFAOYSA-N
rxn:4:212745:223722,CC(C)CCOc1ccc(-c2ccc(-c3cc(CN4CCOCC4)cc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)c3)cc2)cc1,GLEJHSPOBSXBPK-UHFFFAOYSA-N
rxn:4:214062:224056,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(CC)CC4)c(N4CCOCC4)c3)c(F)c2)CC1,AAGIGRGSGHLODB-DIVCQZSQSA-N
rxn:4:222780:205990,CN(C)CCNC(=O)c1cc(F)cc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)c1,JQKNRPKEBSZMAD-UHFFFAOYSA-N
rxn:4:224001:195688,NS(=O)(=O)c1ccc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)c(Cl)c2)c1,UKFRPTYJFGLZQS-UHFFFAOYSA-N
rxn:4:225319:186545,O=C(ON1C(=O)CCC1=O)c1cc(-c2cc(F)c(F)c(N3CCOCC3)c2)c(C(F)(F)F)cc1F,AOIPUSIPUMJQSV-UHFFFAOYSA-N
rxn:4:226134:203257,Cc1c(-c2cnc(Oc3ccc(F)c(C(F)(F)F)c3)nc2)cc(C#N)cc1C1CC1,ZIRKXCMBEFDKBL-UHFFFAOYSA-N
rxn:4:227479:186545,CCCOc1ccc(-c2cc(C(=O)ON3C(=O)CCC3=O)c(F)cc2C(F)(F)F)c(F)n1,LVQMQECKVFNPKH-UHFFFAOYSA-N
rxn:4:173479:222389,CCOC(=O)c1cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c(OCc2ccccc2)c(F)c1F,CYZNVKITGIPIIH-UHFFFAOYSA-N
rxn:4:179647:222405,O=C1NC(=O)C(c2cccc(-c3cc(-c4ccc(C(F)(F)F)cc4)co3)c2)N1,GXMMBSQMOGQKCV-UHFFFAOYSA-N
rxn:4:185742:224013,O=[N+]([O-])c1cc(F)c(OCC(F)(F)F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,AQAXOFZTXCHIKA-UHFFFAOYSA-N
rxn:4:185753:226657,Cc1cc(-c2cnccc2OC(C(F)(F)F)C(F)(F)F)ccc1-c1ncon1,OJFMEDGDJCZGOK-UHFFFAOYSA-N
rxn:4:185754:226384,FC(F)(F)C(Oc1cncc(-c2ccc(-c3ccncc3)nc2)c1)C(F)(F)F,ROUBOKIZELOXIA-UHFFFAOYSA-N
rxn:4:186545:225839,O=C(ON1C(=O)CCC1=O)c1cc(-c2cnc(-c3cccc(F)c3)nc2)c(C(F)(F)F)cc1F,UBSWLSICSKANPN-UHFFFAOYSA-N
rxn:4:186599:224390,COC(=O)C(c1ccc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N(C)C,FEWFAXYOHHZREJ-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:4:189785:226815,COc1c(-c2cnc(-c3ccsc3)nc2Cl)cc([N+](=O)[O-])cc1C(C)(C)C,KBSGFUNWSXWPCD-UHFFFAOYSA-N
rxn:4:189906:224013,COc1cc(CN2CCCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,JLORGCSPGDXRCF-UHFFFAOYSA-N
rxn:4:192812:222982,O[C@@H]1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)C1,VESXNOLAEWLJCI-OAQYLSRUSA-N
rxn:4:192843:222854,COc1ccc(C2CCCNC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,AHADHLDPJROSBW-UHFFFAOYSA-N
rxn:4:193873:225314,CC1(C)COCCN1C(=O)c1cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)ccc1F,JNGCVDFCGUKQGZ-UHFFFAOYSA-N
rxn:4:194536:226814,Cc1cc(C(=O)N2CC3CC3C2)ccc1-c1cnc(-c2ccco2)nc1Cl,OURNTDZIPAQPSX-UHFFFAOYSA-N
rxn:4:196458:222807,O=C(NC1CC1)c1cc(-c2ccc(-c3ccc(F)cc3F)cn2)cc([N+](=O)[O-])c1,ASHIDYKGCHVXCU-UHFFFAOYSA-N
rxn:4:196996:224348,Cc1cc(N2CCOCC2=O)ccc1-c1ccc(-c2cccc(C(F)(F)F)c2)nc1,FDZFSTBLUXKSAZ-UHFFFAOYSA-N
rxn:4:198289:222511,Cc1c(Cl)ncc(-c2cc(C(=O)NC3CCCCC3)cc([N+](=O)[O-])c2)c1F,UPFKKQVUBFLPFH-UHFFFAOYSA-N
rxn:4:204140:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCN(C)CC4)cc(C(C)(C)C)c3)cc2)CC1,KKMNJUOACONDLA-DUYHBEBVSA-N
rxn:4:206005:226155,CC(=O)c1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)cc(C2CC2)c1,HDZDBVJCQSBRPM-UHFFFAOYSA-N
rxn:4:206044:226155,CC(=O)c1cc(-c2cnc(OC3CCCC3)nc2)cc(C2CC2)c1,LJLFMSAEQSXWNX-UHFFFAOYSA-N
rxn:4:212740:224413,COc1cc(C(F)(F)F)cc(C(F)(F)F)c1-c1cc(CN2CCCCC2)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1,ZAKTVDFMUXXWKL-UHFFFAOYSA-N
rxn:4:212745:224259,CC1CN(c2cc(CN3CCOCC3)cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c2)CCN1C(=O)OC(C)(C)C,RAMOAXPDEMOWBU-UHFFFAOYSA-N
rxn:4:214062:223847,CCCCCC1CCC(c2ccc(-c3ccc(CN4CCN(CC)CC4)c(N4CCOCC4)c3)cc2)CC1,HUGPAVFKWKAMPF-UHFFFAOYSA-N
rxn:4:223062:195844,Fc1cc(C2CCNCC2)ncc1-c1nc(C2CC(F)(F)C2)cs1,WLMYWNLZMWFHLN-UHFFFAOYSA-N
rxn:4:224390:184393,COC(=O)Cc1ccc(C#N)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1C(F)F,NYHOPHWWAHRGHP-UHFFFAOYSA-N
rxn:4:225314:184310,O=[N+]([O-])c1ccc(OC(C(F)(F)F)C(F)(F)F)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1,IOGUVHWZASQNON-UHFFFAOYSA-N
rxn:4:225314:184364,CCOC(=O)Cc1cc(C#N)c(F)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1,NYWIPZFEDREPRV-UHFFFAOYSA-N
rxn:4:225314:186611,CN(Cc1cc(F)cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)C(=O)C1CC1,XZVLDWBEQJQBLS-UHFFFAOYSA-N
rxn:4:225835:200097,CCOC(=O)c1cc([N+](=O)[O-])cc(-c2cnc(-c3ccc(F)cc3)nc2)c1C#N,OSYDUZGLQYIXCM-UHFFFAOYSA-N
rxn:4:227023:192843,CC(c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1)N(C)C,WVFHAWVLDAPRLV-UHFFFAOYSA-N
rxn:4:179844:222933,CC(C)(C)OC(=O)Nc1ncc(-c2cc(C(=O)C3CCC3)ccc2F)cn1,YHLCJOHXKOUHGQ-UHFFFAOYSA-N
rxn:4:180052:222983,OC1CCN(Cc2cccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c2)C1,BQGWEXFEHZDMQC-UHFFFAOYSA-N
rxn:4:180500:222405,O=C1NC(=O)C(c2cccc(-c3ccc(C4CCCCO4)cc3C3CC3)c2)N1,PMJCLBVDEBAQLJ-UHFFFAOYSA-N
rxn:4:185749:225845,FC(F)(F)C(Oc1ccnc(-c2cnc(-c3ccccn3)c(Cl)c2)c1)C(F)(F)F,JEMFTVKRGCSFDJ-UHFFFAOYSA-N
rxn:4:186545:224390,O=C(ON1C(=O)CCC1=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C(F)(F)F)cc1F,VWUCRVGYLFWTQV-UHFFFAOYSA-N
rxn:4:189454:225314,COc1c(F)cc(C(=O)N2CCC2)cc1-c1cnc(-c2ccc(F)cc2)nc1Cl,WHEMZRUXLUJVCW-UHFFFAOYSA-N
rxn:4:189785:225239,COc1c(-c2ccc(-c3ccccc3F)nc2F)cc([N+](=O)[O-])cc1C(C)(C)C,PQIFDWJCOVFJPO-UHFFFAOYSA-N
rxn:4:189785:226820,COc1c(-c2cnc(-c3cscn3)cc2F)cc([N+](=O)[O-])cc1C(C)(C)C,YWVMKZNHDFMJOG-UHFFFAOYSA-N
rxn:4:189785:226821,COc1c(-c2ccc(-c3cscn3)nc2F)cc([N+](=O)[O-])cc1C(C)(C)C,NZAJTHYVMICAJB-UHFFFAOYSA-N
rxn:4:189902:224390,COC1CN(Cc2ccc(C)c(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c2)C1,HADYEPRLSPFNBU-UHFFFAOYSA-N
rxn:4:192843:222991,OC1CCCN(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4F)nc3)cc2)C1,HDHPHAMYEDYFSM-UHFFFAOYSA-N
rxn:4:193120:226795,Cc1ccc(C(=O)N2CC(F)(F)C2)cc1-c1cnc(-n2cccc2)nc1Cl,KLSSDGVWZFEGOT-UHFFFAOYSA-N
rxn:4:193472:226814,O=C(c1ccc(F)c(-c2cnc(-c3ccco3)nc2Cl)c1)N1CCCCC1,CWDTUMBNNYTCSK-UHFFFAOYSA-N
rxn:4:193661:224013,Cc1cc(CN2CCOCC2)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,VBYYVPNTRNAMPI-UHFFFAOYSA-N
rxn:4:195114:223130,OC1CN(Cc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)C1,FZWNBXZJQMXDFL-UHFFFAOYSA-N
rxn:4:195123:222511,O=C(NC1CCCCC1)c1cc(-c2nccc(C(F)F)c2F)cc([N+](=O)[O-])c1,XHOQNVJFFYQGIR-UHFFFAOYSA-N
rxn:4:196428:222511,O=C(NC1CCCCC1)c1cc(-c2cncc(-c3cccc(F)c3)c2)cc([N+](=O)[O-])c1,AQMWKKOFNZPKCL-UHFFFAOYSA-N
rxn:4:197028:224013,CN1CCC(=O)CC1c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1,MBKHCEOQLLPBBT-UHFFFAOYSA-N
rxn:4:198286:222511,Cc1nc(Cl)c(F)cc1-c1cc(C(=O)NC2CCCCC2)cc([N+](=O)[O-])c1,DVMFDHPAQQYZIS-UHFFFAOYSA-N
rxn:4:198792:222511,O=C(NC1CCCCC1)c1cc(-c2cnc3ccc(F)cc3c2Cl)cc([N+](=O)[O-])c1,MXGVJVJVLDNJJE-UHFFFAOYSA-N
rxn:4:198820:222511,O=C(NC1CCCCC1)c1cc(-c2cnc3ccc(F)c(Cl)c3c2)cc([N+](=O)[O-])c1,ZMGAVXFTVIEVOH-UHFFFAOYSA-N
rxn:4:202161:224034,CCCCc1ccc(-c2ccc(-c3ccc(CN4CCC(N(C)C)CC4)cc3OC)cc2)cc1,QLXJWWBFTBFIIP-UHFFFAOYSA-N
rxn:4:205164:226134,CCOc1ncc(-c2cc(C#N)cc(C3CC3)c2C)c(Cl)n1,USNJDYFZSSARHN-UHFFFAOYSA-N
rxn:4:205493:226134,Cc1c(-c2cnc(OC3CCC3)nc2)cc(C#N)cc1C1CC1,BNTIGCSUNLDJTC-UHFFFAOYSA-N
rxn:4:205990:225632,CN1CCN(c2cccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)c2)CC1,MVUZEVRBBJEWEV-UHFFFAOYSA-N
rxn:4:206027:226155,CC(=O)c1cc(-c2cnc(OC3CCCC3)cn2)cc(C2CC2)c1,KOYGJQWAWDDCFR-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:4:222630:175939,COc1cc(COC2CCCCO2)ccc1-c1cc(C2CCC2)nc(C2CCNCC2)c1,CJUVTRJIWLQFDG-UHFFFAOYSA-N
rxn:4:224013:189523,CCN(C)C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(C)c1,HHGJOKIWWOIJNT-UHFFFAOYSA-N
rxn:4:224390:193007,CC(C)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(S(N)(=O)=O)c1,XBZVMLPLSHFOKF-UHFFFAOYSA-N
rxn:4:225314:186753,COc1cc(CN(C)C2CC2)ccc1-c1cnc(-c2ccc(F)cc2)nc1Cl,RGUJEVFNZSYFQK-UHFFFAOYSA-N
rxn:4:226134:202965,CCCOc1ccc(-c2cc(C#N)cc(C3CC3)c2C)nn1,CXWUVBGAXHVSHE-UHFFFAOYSA-N
rxn:4:173572:222540,CC(C)(C)OCc1cc(COC(C)(C)C)cc(-c2cccc(C(=O)NCCN3CCCCC3)c2)c1,DTUHYBOQCFKSKO-UHFFFAOYSA-N
rxn:4:179917:222933,CC(C)(C)OC(=O)Nc1ncc(-c2cccc(C(=O)c3ccc(F)c(F)c3)c2)cn1,MKGHLUIFGBOJOF-UHFFFAOYSA-N
rxn:4:180462:222405,COc1cc(-c2cccc(C)c2C)ccc1-c1cccc(C2NC(=O)NC2=O)c1,ZVSZARYWYVJAOR-UHFFFAOYSA-N
rxn:4:180518:222404,CC(C)(C)c1ccc(-c2cccc(-c3ccc(C4NC(=O)NC4=O)cc3)c2)cc1,ZHVCXFLPROXMMM-UHFFFAOYSA-N
rxn:4:180528:222629,CC(C)(C)c1cc(-c2ccc(OC3CCC4(CC3)OCCO4)cc2)cc(C2CCCNC2)n1,XXONBWSRPQLTKZ-UHFFFAOYSA-N
rxn:4:186352:224390,CN(C)Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1OC(F)(F)F,YFBGIRNFPVQFML-UHFFFAOYSA-N
rxn:4:186545:225224,Cc1ccc(-c2ncc(-c3cc(C(=O)ON4C(=O)CCC4=O)c(F)cc3C(F)(F)F)c(Cl)n2)cc1,MYKFETRRBQEUHP-UHFFFAOYSA-N
rxn:4:189533:224390,COc1cc(CN2CCC2)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,QIVJBXJJHFZTDZ-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:4:192817:223105,CNS(=O)(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)cc1C,KRKIQGUTQRYGLN-UHFFFAOYSA-N
rxn:4:192843:225752,COC(=O)c1cnc(C(C)C)c(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c1,HEXCGBJOKDVVKP-UHFFFAOYSA-N
rxn:4:193148:224331,Cc1cc(CN2CCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,FCVLLSDEXCIKLT-UHFFFAOYSA-N
rxn:4:193285:225835,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccc(F)cc3)nc2)c1)N1CCOCC1,FRWYITHSAKNRPW-UHFFFAOYSA-N
rxn:4:196328:222511,Cc1cc(-c2cc(C(=O)NC3CCCCC3)cc([N+](=O)[O-])c2)cc(-c2cscn2)c1,XVMMYGDYZLHRRV-UHFFFAOYSA-N
rxn:4:197387:222511,COc1c(-c2cc(C(=O)NC3CCCCC3)cc([N+](=O)[O-])c2)ccc2ncccc12,CARCPYOOUKPCEF-UHFFFAOYSA-N
rxn:4:198288:222511,Cc1c(-c2cc(C(=O)NC3CCCCC3)cc([N+](=O)[O-])c2)cnc(F)c1Cl,DERYSMKANZJANA-UHFFFAOYSA-N
rxn:4:198289:222803,Cc1c(Cl)ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c1F,NCJJHVSOFGREID-UHFFFAOYSA-N
rxn:4:198289:222925,Cc1c(Cl)ncc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c1F,JJPHTSQQAGLCLL-UHFFFAOYSA-N
rxn:4:198551:222511,O=C(NC1CCCCC1)c1cc(-c2cc(F)c(F)c3cc[nH]c23)cc([N+](=O)[O-])c1,QQBNMYIFLDEVLT-UHFFFAOYSA-N
rxn:4:198827:222511,O=C(NC1CCCCC1)c1cc(-c2cnc3cc(F)c(F)cc3c2)cc([N+](=O)[O-])c1,FNSCSBFNJHVOQQ-UHFFFAOYSA-N
rxn:4:205264:223046,Cc1cc([N+](=O)[O-])cc(-c2ccc(F)c(C(=O)NC3CC3)c2)c1C#N,JIMIKGCZGLRSKE-UHFFFAOYSA-N
rxn:4:205982:226134,Cc1c(-c2ccc(-c3ccccc3C(F)(F)F)nn2)cc(C#N)cc1C1CC1,HASXBSXTFOPZRM-UHFFFAOYSA-N
rxn:4:205983:222984,OC1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nn3)cc2)C1,RMVAHYOJGVOPRK-UHFFFAOYSA-N
rxn:4:205997:226132,Cc1cc(C2(C#N)CC2)ccc1-c1ccc(-c2cncnc2)cc1C(F)(F)F,MUVYTHSEKCGCHW-UHFFFAOYSA-N
rxn:4:206000:224372,O=C(c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1)N1CCCC1,OLDCRBACQKOJIX-UHFFFAOYSA-N
rxn:4:212740:224741,COc1cc(C2OCCO2)cc(OC)c1-c1cc(CN2CCCCC2)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1,FBQGYJCBJFHLSG-UHFFFAOYSA-N
rxn:4:213421:224424,CCCC1CCC(c2ccc(-c3ccc(CC(=O)N4CCC(Cn5nc6c(cc5=O)CCC6)CC4)cc3)cc2)CC1,GREJEQMNHKNYMS-UHFFFAOYSA-N
rxn:4:224390:184371,CCOC(=O)Cc1cc(C#N)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F,SCFDRZRHRBOKBX-UHFFFAOYSA-N
rxn:4:225060:189208,Cc1cccc(-c2ccc(-c3ccc(C(=O)ON4C(=O)CCC4=O)c(Cl)c3)c(F)n2)c1,GEJNGCHETDVPRB-UHFFFAOYSA-N
rxn:4:226134:205034,Cc1c(-c2cc(Cl)c(C#N)c([N+](=O)[O-])c2)cc(C#N)cc1C1CC1,DCUJNUBKDYJJFQ-UHFFFAOYSA-N
rxn:4:226325:188744,COc1cc(-c2ccc(C(C)(C)C#N)cc2F)ccc1C=C[N+](=O)[O-],ILWYBGHGKRIOAL-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:4:185754:225135,N#Cc1ccccc1-c1ncc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)cn1,ILXPENNHDHKVIC-UHFFFAOYSA-N
rxn:4:186186:224390,COC(=O)Cc1cc(C)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C#N)c1,OLDGCKMQYOELMJ-UHFFFAOYSA-N
rxn:4:186278:224013,CN(C)C(=O)c1cc(OC(F)F)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,SOQJQSUCYVSPRQ-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:4:186750:226816,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3ccoc3)nc2Cl)c1)N1CCC(F)(F)C1,BDHHQQXBRXLDMY-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:4:189350:225316,CCC(C)c1cc(-c2cnc(-c3cccc(F)c3)nc2Cl)cnc1C(F)(F)F,XAEFLXNSQHHTFW-UHFFFAOYSA-N
rxn:4:189617:224331,CCN(C)Cc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(C)c1,AENMEIWGLKULTO-UHFFFAOYSA-N
rxn:4:192408:224013,CN(C)C(=O)c1cc(F)c(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,YIQUISMXBDSNSQ-UHFFFAOYSA-N
rxn:4:193618:224390,Cc1cc(C(=O)N2CCOCC2)c(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,BHPKWDMLSDKHHE-UHFFFAOYSA-N
rxn:4:194530:226814,O=C1CCc2cc(-c3cnc(-c4ccco4)nc3Cl)ccc2N1CC1CC1,DDAREABJOZKPHS-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:4:197028:226009,COc1cc(OC(F)(F)F)ccc1-c1ccc(C2CC(=O)CCN2C)cc1,KMRWYBHGHAHULO-UHFFFAOYSA-N
rxn:4:198793:222511,O=C(NC1CCCCC1)c1cc(-c2cnc3cc(F)ccc3c2Cl)cc([N+](=O)[O-])c1,ZSBDMAZAAVSDKP-UHFFFAOYSA-N
rxn:4:198814:222511,O=C(NC1CCCCC1)c1cc(-c2cc3ccnc(Cl)c3cc2F)cc([N+](=O)[O-])c1,XQEJYDMTNINJOD-UHFFFAOYSA-N
rxn:4:202969:223966,NOCc1ccc([N+](=O)[O-])cc1-c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1,KVZFLBSGDOFQHS-UHFFFAOYSA-N
rxn:4:203241:226134,Cc1c(-c2cnc(-c3cccc(OC(F)(F)F)c3)cn2)cc(C#N)cc1C1CC1,RUVAJAQEGWHXJK-UHFFFAOYSA-N
rxn:4:205167:224013,COc1c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cncc1[N+](=O)[O-],UMAPADSRMOVHSI-UHFFFAOYSA-N
rxn:4:205843:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(-c2nc(C(F)(F)F)c[nH]2)cc1Cl,ZFXFSTGJUHVVIH-UHFFFAOYSA-N
rxn:4:209963:225367,O=[N+]([O-])c1cc(-c2cnc(N3CCC(F)(F)CC3)nc2)c2[nH]ccc2c1,OIAVIZPEKJOBKT-UHFFFAOYSA-N
rxn:4:209963:225683,Cc1nc(C2CCCOC2)ccc1-c1cc([N+](=O)[O-])cc2cc[nH]c12,UMDNMHQGAVTGCO-UHFFFAOYSA-N
rxn:4:209963:225684,Cc1nc(C2CCOCC2)ccc1-c1cc([N+](=O)[O-])cc2cc[nH]c12,RXOGWLCIMFMOEF-UHFFFAOYSA-N
rxn:4:223440:188744,COc1cc(-c2ccc(C3CC3)[nH]2)ccc1C=C[N+](=O)[O-],XPPDUEIECFBVBD-UHFFFAOYSA-N
rxn:4:224013:186460,Cc1cc(OCC2CC2)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1[N+](=O)[O-],XIJSWTACDOVJFF-UHFFFAOYSA-N
rxn:4:224013:186658,COc1ccc(C(=O)ON2C(=O)CCC2=O)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,OYVUOXROOMZXNZ-UHFFFAOYSA-N
rxn:4:224331:193409,O=C1CCN(C(=O)c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c(F)c2F)CC1,JXXRHQNQUQXISF-UHFFFAOYSA-N
rxn:4:225673:185754,FC(F)(F)C(Oc1cncc(-c2cccc(-c3cc(Cl)ccn3)c2)c1)C(F)(F)F,QRYKOJZKFXVOJK-UHFFFAOYSA-N
rxn:4:225837:186123,N#CC1(c2cc(OC(F)F)cc(-c3cnc(-c4ccc(Cl)cc4)nc3)c2)CC1,QQVQBYNWTPGAMR-UHFFFAOYSA-N
rxn:4:183603:222459,CN(C)CCOc1ccc(OC(F)(F)F)cc1-c1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1F,USGFGJNYHHTSMN-UHFFFAOYSA-N
rxn:4:185753:225965,Cc1cnn(-c2ncc(-c3cnccc3OC(C(F)(F)F)C(F)(F)F)cc2Cl)c1,PSXFOJKXWGCJOY-UHFFFAOYSA-N
rxn:4:186543:226815,O=C(ON1C(=O)CCC1=O)c1ccc(C(F)(F)F)c(-c2cnc(-c3ccsc3)nc2Cl)c1,NANSNGIMCDWQID-UHFFFAOYSA-N
rxn:4:186545:225119,O=C(ON1C(=O)CCC1=O)c1cc(-c2cnc(OCc3ccccc3)nc2)c(C(F)(F)F)cc1F,PVXQEFINMCYUQS-UHFFFAOYSA-N
rxn:4:187023:225314,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCC(F)(F)CC1,NAOZVZBIJCOAHR-UHFFFAOYSA-N
rxn:4:188678:224014,COc1cc(C(F)(F)F)c([N+](=O)[O-])cc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1Cl,IPYOHNHSWMRODI-UHFFFAOYSA-N
rxn:4:189259:224013,CCc1cc([N+](=O)[O-])cc(CC)c1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,PYBMKDZURIVHFQ-UHFFFAOYSA-N
rxn:4:190685:224390,COC(=O)Cc1c[nH]c2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(C)cc12,MCKBDRPCRBUGCT-UHFFFAOYSA-N
rxn:4:193047:224390,CC(C)(C)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c([N+](=O)[O-])c1,DPTVIDUBGNORCB-UHFFFAOYSA-N
rxn:4:193070:225316,Cc1ccc(C(=O)N2CC(F)C2)cc1-c1cnc(-c2cccc(F)c2)nc1Cl,ZXKUQFAIUWVJTI-UHFFFAOYSA-N
rxn:4:193285:225864,O=C(c1cc(F)c(F)c(-c2cnc(Cl)c(-c3cccnc3)c2)c1)N1CCOCC1,DNSIXWBQMRHJMC-UHFFFAOYSA-N
rxn:4:193285:227964,CC1(c2cncc(-c3cc(C(=O)N4CCOCC4)cc(F)c3F)c2)CC1,LBQOMBTWHRRDGU-UHFFFAOYSA-N
rxn:4:193287:225316,O=C(c1ccc(-c2cnc(-c3cccc(F)c3)nc2Cl)c(F)c1F)N1CCOCC1,HLZQDFWZSJUHQT-UHFFFAOYSA-N
rxn:4:194577:225900,COc1ccc(F)cc1N1Cc2cc(-c3cc([N+](=O)[O-])ccc3CN(C)C)ccc2C1=O,VDXMOZKNTWKMTM-UHFFFAOYSA-N
rxn:4:198182:222803,Fc1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)nc1F,QHAYPQODSIESQX-UHFFFAOYSA-N
rxn:4:198225:222803,Cc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cnc1Cl,ZHDPCSDBTMNVFB-UHFFFAOYSA-N
rxn:4:198259:222803,Cc1nc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)ccc1F,WISYQJUZRXYCMA-UHFFFAOYSA-N
rxn:4:198483:222803,Fc1cc2nc(Cl)sc2cc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,KTFBSGGLEVJVEY-UHFFFAOYSA-N
rxn:4:198540:222803,Fc1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)ccc2cc[nH]c12,CKNXRKJUWHJKOD-UHFFFAOYSA-N
rxn:4:205493:226155,CC(=O)c1cc(-c2cnc(OC3CCC3)nc2)cc(C2CC2)c1,SPQCMBFQFBKCJC-UHFFFAOYSA-N
rxn:4:205980:222847,N#Cc1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)cn2)cc(C2CCCNC2)c1,WARRETLZWKQUAO-UHFFFAOYSA-N
rxn:4:207843:223564,CCN1CCN(C2CCCc3cc(-c4cc(C)c(COc5cc(OC)cc(OC)c5)c(C)c4)ccc32)CC1,OWZQCHHHYUCCOA-UHFFFAOYSA-N
rxn:4:209963:225200,O=[N+]([O-])c1cc(-c2ccc(F)c(OC3CCCC3)c2F)c2[nH]ccc2c1,DXSUSJODQZQZQN-UHFFFAOYSA-N
rxn:4:209963:225320,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)c(F)c2F)c2[nH]ccc2c1,IKVSIJOIXHOSKE-UHFFFAOYSA-N
rxn:4:222389:175708,COc1cc(C(=O)OC(C)(C)C)ccc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,HIFYETSMGHOMIM-UHFFFAOYSA-N
rxn:4:224013:186495,O=C(Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1)ON1C(=O)CCC1=O,XRIYPQUGYNQXGW-UHFFFAOYSA-N
rxn:4:224673:185754,N#Cc1ccccc1-c1ncc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)cc1Cl,IJXCOGVDIGSPFF-UHFFFAOYSA-N
rxn:4:225079:188744,COc1cc(-c2ccc3cc(OC(F)F)ccc3c2)ccc1C=C[N+](=O)[O-],YRDPWHSTIDCSQY-UHFFFAOYSA-N
rxn:4:225314:186406,O=C(c1cc(OC(F)(F)F)cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCC1,KCHHKDZWMBNHEU-UHFFFAOYSA-N
rxn:4:226134:203231,Cc1c(-c2cnc(Sc3cccc(F)c3)c([N+](=O)[O-])c2)cc(C#N)cc1C1CC1,NTOOSQIMKCVHPS-UHFFFAOYSA-N
rxn:5:181284:225633:228476,CCc1cc(-c2ccc(N3CCCCCC3)nc2)cc(-c2cccnc2C(F)(F)F)c1,AWENMJDAYUCXNK-UHFFFAOYSA-N
rxn:4:175672:222405,COc1cc(-c2cccc(OC(F)(F)F)c2)ccc1-c1cccc(C2NC(=O)NC2=O)c1,IOZCLJHQYBXMBD-UHFFFAOYSA-N
rxn:4:184393:224386,COC(=O)Cc1ccc(C#N)c(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)c1C(F)F,NXUQKIQYZWYPEU-UHFFFAOYSA-N
rxn:4:184393:225835,COC(=O)Cc1ccc(C#N)c(-c2cnc(-c3ccc(F)cc3)nc2)c1C(F)F,GDZUFMLKVUTRQG-UHFFFAOYSA-N
rxn:4:186545:225241,O=C(ON1C(=O)CCC1=O)c1cc(-c2ccc(-c3ccc(F)nc3F)cc2)c(C(F)(F)F)cc1F,CGMUIXLISLMJCL-UHFFFAOYSA-N
rxn:4:186750:225315,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3ccccc3F)nc2Cl)c1)N1CCC(F)(F)C1,LAGNURVITWAQKD-UHFFFAOYSA-N
rxn:4:186750:226155,CC(=O)c1cc(-c2cc(OC(F)F)cc(C(=O)N3CCC(F)(F)C3)c2)cc(C2CC2)c1,MXWKONIAULYAKS-UHFFFAOYSA-N
rxn:4:188678:225316,COc1cc(C(F)(F)F)c([N+](=O)[O-])cc1-c1cnc(-c2cccc(F)c2)nc1Cl,YILKQZBGLCDTNX-UHFFFAOYSA-N
rxn:4:189785:226824,COc1c(-c2ccc(-c3nccs3)nc2F)cc([N+](=O)[O-])cc1C(C)(C)C,DNXNKKCZIAJUAW-UHFFFAOYSA-N
rxn:4:193265:224390,O=C(c1c(Cl)ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1F)N1CCOCC1,IRXWCSVOKQRCKN-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:4:193517:226814,O=C(c1cccc(-c2cnc(-c3ccco3)nc2Cl)c1F)N1CCC(F)(F)CC1,JWVTWCLAMVZRBC-UHFFFAOYSA-N
rxn:4:193628:226822,O=C(c1ccc(-c2cnc(-c3cccs3)nc2Cl)o1)N1CCC2(CC1)CC2(F)F,PNARTORDHHZRKX-UHFFFAOYSA-N
rxn:4:194304:224001,O=C(c1c[nH]c2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)c(Cl)c3)ccc12)C1CC1,IXKUMLARFLZZHO-UHFFFAOYSA-N
rxn:4:195111:222511,O=C(NC1CCCCC1)c1cc(-c2ccc(C(F)F)c(Cl)n2)cc([N+](=O)[O-])c1,UEFAOMURSNALIC-UHFFFAOYSA-N
rxn:4:195195:222511,O=C(NC1CCCCC1)c1cc(-c2ccc(C(F)(F)F)nc2Cl)cc([N+](=O)[O-])c1,JQNHXKNSUZDJTL-UHFFFAOYSA-N
rxn:4:198131:222803,Fc1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cn1,PLTWSIOMHDSQAJ-UHFFFAOYSA-N
rxn:4:198163:222803,Fc1ccnc(Cl)c1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,NKCKWJOOSNEOSX-UHFFFAOYSA-N
rxn:4:198203:222803,[O-][n+]1cc(F)ccc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,FPKITIGLHLPLIQ-UHFFFAOYSA-N
rxn:4:198445:222803,FC(F)(F)c1cc(-c2ccc3cnoc3c2Cl)ccc1C1CCNC1,XTARTTMMTAFRNV-UHFFFAOYSA-N
rxn:4:198482:222803,Fc1cc2oc(Cl)nc2cc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,OPOBIBSXKZWEOK-UHFFFAOYSA-N
rxn:4:198528:222803,Fc1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)ccc2[nH]ccc12,DPGJFCLVZSRTAG-UHFFFAOYSA-N
rxn:4:198555:222803,Fc1cc2cc[nH]c2c(F)c1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,NJVYHFQQGRCYLU-UHFFFAOYSA-N
rxn:4:200884:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CC5(CCN(C(=O)OC(C)(C)C)CC5)C4)cc3)cc2)CC1,JUYOIZAVGJSVPK-FBSWEULCSA-N
rxn:4:206188:226155,CC(=O)c1cc(-c2cnc(OC3CCOCC3)nc2)cc(C2CC2)c1,COWMXMHVMFNXKO-UHFFFAOYSA-N
rxn:4:209963:224977,N#Cc1cc(-c2cc([N+](=O)[O-])cc3cc[nH]c23)ccc1N1CCCCC1,INHLIMASHRWHKF-UHFFFAOYSA-N
rxn:4:209963:225536,CC(C)COc1ccc(-c2cc([N+](=O)[O-])cc3cc[nH]c23)cc1C#N,CVKQDMQICWFVFB-UHFFFAOYSA-N
rxn:4:209963:225617,O=[N+]([O-])c1cc(-c2ccc(OC3CCCCO3)cc2)c2[nH]ccc2c1,VPMATISBRNHKOQ-UHFFFAOYSA-N
rxn:4:212843:226843,CN1CCN(c2ccc(-c3ccc(C(=O)C(F)(F)F)nc3)c3c2C[C@H](N(Cc2ccccc2)Cc2ccccc2)CC3)CC1,JZLQDXRUYOVHOM-GDLZYMKVSA-N
rxn:4:222389:174261,COCc1cc(OCc2ccccc2)ccc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,QKEKOGOICFXQRU-UHFFFAOYSA-N
rxn:4:224013:189941,COC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc(N2CCOCC2)c1,AQMXIBPIJIJCPD-UHFFFAOYSA-N
rxn:4:225673:185749,FC(F)(F)C(Oc1ccnc(-c2cccc(-c3cc(Cl)ccn3)c2)c1)C(F)(F)F,MDSOXWGCFLRMEZ-UHFFFAOYSA-N
rxn:4:226515:206000,CCc1ncc(C(=O)OC)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,UKZPTXPXGLCGNV-UHFFFAOYSA-N
rxn:5:191907:227084:226948,Cc1cc(-c2cc(C)c(-c3ccc(C(C)(C)C)nc3C)cc2CC#N)c2ccccc2n1,AOFWUJNFVGFXNF-UHFFFAOYSA-N
rxn:4:175957:222405,CCc1cc(-c2cccc(C3NC(=O)NC3=O)c2)ccc1-c1ccc(C(=O)OC)cc1,OZOQMKYJAUSIMB-UHFFFAOYSA-N
rxn:4:177644:222404,O=C1NC(=O)C(c2ccc(-c3ccc(-c4cccc(OC(F)(F)F)c4)cc3)cc2)N1,HGWAYBFQDFNYTM-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:4:179918:222881,CC(C)(C)NC(=O)c1ccc(-c2ccc(C(=O)c3ccc(F)c(F)c3)cc2)c(F)c1,WVKQECJAGAOAID-UHFFFAOYSA-N
rxn:4:186620:225314,COc1cc(OC)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)cc1C=C(C)[N+](=O)[O-],ZOVCUWZQXPZBEC-UHFFFAOYSA-N
rxn:4:186720:226815,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3ccsc3)nc2Cl)c1)N1CCCC1,UXNLSIIZPHMGFR-UHFFFAOYSA-N
rxn:4:186742:226816,O=C(c1cc(OC(F)(F)F)cc(-c2cnc(-c3ccoc3)nc2Cl)c1)N1CCCC1,DMHKWMLYPMJVER-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:4:186750:226822,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3cccs3)nc2Cl)c1)N1CCC(F)(F)C1,SRXAGEDMEMTMES-UHFFFAOYSA-N
rxn:4:186821:226815,O=C(c1cc(OC(F)(F)F)cc(-c2cnc(-c3ccsc3)nc2Cl)c1)N1CCOCC1,XVQRIJYCQPGGRC-UHFFFAOYSA-N
rxn:4:188452:224014,COC(=O)c1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)c(F)c([N+](=O)[O-])c1,YVPYEHUNJSLLOO-UHFFFAOYSA-N
rxn:4:188465:224014,COC(=O)c1cc([N+](=O)[O-])cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)c1F,JUJKQCPDDLIEPJ-UHFFFAOYSA-N
rxn:4:189246:227752,CN(C)CCc1ccc(-c2ccc(C(F)(F)F)cc2F)c(F)c1,TVQRPOONTZVODO-UHFFFAOYSA-N
rxn:4:193227:226822,O=C(c1cc(Cl)cc(-c2cnc(-c3cccs3)nc2Cl)c1)N1CCOCC1,BGJYDRMUXLMNDP-UHFFFAOYSA-N
rxn:4:193244:226814,O=C(c1cc(F)cc(-c2cnc(-c3ccco3)nc2Cl)c1)N1CCOCC1,PDJMTUXKTHFRDD-UHFFFAOYSA-N
rxn:4:193384:224390,O=S(=O)(c1ccc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N1CCOCC1,RIJFNZQUEUSYAV-UHFFFAOYSA-N
rxn:4:196524:224331,Fc1cnc(C2CCOC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,GEAFFSPKAYWZGS-UHFFFAOYSA-N
rxn:4:196863:224013,Fc1cnc(C2CCCOC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,ZGYXIOHMLSPETJ-UHFFFAOYSA-N
rxn:4:198120:222803,FC(F)(F)c1cc(-c2ccc(Cl)nc2)ccc1C1CCNC1,GUJBCQUHPPMBRE-UHFFFAOYSA-N
rxn:4:198209:222803,Cc1nc(C)c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)s1,VRGYJHUGBOWCJK-UHFFFAOYSA-N
rxn:4:198266:222803,Cc1cnc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(F)c1,IQEXSJDPFOFVDR-UHFFFAOYSA-N
rxn:4:198274:222787,Cc1cnc(F)cc1-c1ccc(NC(=O)OC(C)(C)C)cc1Cl,XSHOBDRUMLWETO-UHFFFAOYSA-N
rxn:4:198286:222803,Cc1nc(Cl)c(F)cc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,NGBSEAJJPZLHQJ-UHFFFAOYSA-N
rxn:4:198289:223041,Cc1c(Cl)ncc(-c2cc(C(=O)NC3CC3)ccc2F)c1F,WIADZNOOXCNTQP-UHFFFAOYSA-N
rxn:4:198481:222803,Fc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cc2sc(Cl)nc12,IKXHSKQPKRZSIF-UHFFFAOYSA-N
rxn:4:205979:225456,CN1CCC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)CC1,KVHKCHFHSPNKOG-UHFFFAOYSA-N
rxn:4:208192:225456,CN1CCC(c2ccc(-c3cnc(C(F)(F)F)nc3Cl)cc2)CC1,VBTKYHQBBGIERN-UHFFFAOYSA-N
rxn:4:209963:224743,CC(C)(C)OC(=O)c1cc(F)c(-c2cc([N+](=O)[O-])cc3cc[nH]c23)c(F)c1,AMKCUXIQOROJTD-UHFFFAOYSA-N
rxn:4:225236:185749,Fc1cccc(-c2ncc(-c3cc(OC(C(F)(F)F)C(F)(F)F)ccn3)cc2Cl)c1,WKCNDIOALFFJHH-UHFFFAOYSA-N
rxn:4:226827:188744,COc1cc(-c2ccc(C(F)(F)F)c(C)c2F)ccc1C=C[N+](=O)[O-],HAWTYFQCQLJMQW-UHFFFAOYSA-N
rxn:4:227020:185754,FC(F)(F)C(Oc1cncc(-c2cncc(C#CC3CC3)c2)c1)C(F)(F)F,ZXMIVSJHKYJPMX-UHFFFAOYSA-N
rxn:4:173616:222629,Cc1oc2cc(-c3cc(C4CCCNC4)nc(C(C)(C)C)c3)c(OC(=O)c3ccco3)cc2c1C(=O)OC(C)C,CULMHBYTEJTIHP-UHFFFAOYSA-N
rxn:4:175856:222405,CCc1cc(-c2cccc(C3NC(=O)NC3=O)c2)ccc1-c1ccc(OC(F)(F)F)cc1,PDYMTYDWRFLJJQ-UHFFFAOYSA-N
rxn:4:180171:222405,COc1ccc(-c2cc(F)c(-c3cccc(C4NC(=O)NC4=O)c3)c(F)c2)cc1,AVFAWZUDKKDATF-UHFFFAOYSA-N
rxn:4:180491:222405,O=C1NC(=O)C(c2cccc(-c3ccc(C4CCOCC4)cc3C3CC3)c2)N1,PEQKYUGVHRYWSK-UHFFFAOYSA-N
rxn:4:185754:226808,FC(F)(F)C(Oc1cncc(-c2cnc(Cl)c(-n3cccn3)c2)c1)C(F)(F)F,HCOMQYIZOVFNLW-UHFFFAOYSA-N
rxn:4:185816:224390,COC(=O)Cc1ccc(C#N)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1F,ZISLMCBNGNVHQY-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:4:188434:224014,CC(=O)Oc1ccc([N+](=O)[O-])cc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1Cl,WRCFSMATMLMECA-UHFFFAOYSA-N
rxn:4:188678:225835,COc1cc(C(F)(F)F)c([N+](=O)[O-])cc1-c1cnc(-c2ccc(F)cc2)nc1,GKRRETADMLVMTF-UHFFFAOYSA-N
rxn:4:188744:226349,COc1cc(-c2cc(F)cc(OC(C)(C)C)c2)ccc1C=C[N+](=O)[O-],XLLODOHKOYAOLS-UHFFFAOYSA-N
rxn:4:189117:225316,O=C(CC1OCCO1)c1cncc(-c2cnc(-c3cccc(F)c3)nc2Cl)c1,JHIYFDTXOIFHCH-UHFFFAOYSA-N
rxn:4:189785:226699,COc1c(-c2ccc(-c3ccsc3)nc2F)cc([N+](=O)[O-])cc1C(C)(C)C,IDBHQXRFIHAPFX-UHFFFAOYSA-N
rxn:4:193502:227635,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccco3)nc2)c1)N1CCCCC1,SXEBFQYCOIXHKR-UHFFFAOYSA-N
rxn:4:195097:222511,O=C(NC1CCCCC1)c1cc(-c2ccc(C(F)F)nc2Cl)cc([N+](=O)[O-])c1,KYFUSCZDMQSIAL-UHFFFAOYSA-N
rxn:4:198220:222803,Cc1noc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c1C,WEEGFYDPCHDVEH-UHFFFAOYSA-N
rxn:4:198252:222803,Cc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cnc1F,XEFCAKOIEALHRS-UHFFFAOYSA-N
rxn:4:198288:222803,Cc1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cnc(F)c1Cl,CYTPGWOZBYPNBC-UHFFFAOYSA-N
rxn:4:198289:223051,Cc1c(Cl)ncc(-c2cc(C(=O)NC3CC3)ccc2Cl)c1F,XINFZAISZXKWCE-UHFFFAOYSA-N
rxn:4:198289:223064,Cc1c(Cl)ncc(-c2ccc(C3CCNCC3)nc2F)c1F,MECXVCNDCNGHSB-UHFFFAOYSA-N
rxn:4:198433:222803,FC(F)(F)c1cc(-c2ccc(Cl)c3ncoc23)ccc1C1CCNC1,BYYUMHKBDHURQA-UHFFFAOYSA-N
rxn:4:198479:222803,Fc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cc2oc(Cl)nc12,ZTDLOEMKEFODQD-UHFFFAOYSA-N
rxn:4:205166:224013,COc1ncc([N+](=O)[O-])cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,HUOSTOHQNFLEEF-UHFFFAOYSA-N
rxn:4:205999:225156,O=C(c1ccc(F)c(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)c1)N1CCCC1,PIEANMYENVUPRT-UHFFFAOYSA-N
rxn:4:209963:224867,O=[N+]([O-])c1cc(-c2ccc(OCC3CCCCC3)cc2)c2[nH]ccc2c1,RJDLYKJKWBWPSD-UHFFFAOYSA-N
rxn:4:209963:225056,CC1CCCN(c2ccc(-c3cc([N+](=O)[O-])cc4cc[nH]c34)c(F)c2)C1,UBRWGWKYYFWSJX-UHFFFAOYSA-N
rxn:4:209963:225728,CCCCOc1ccc(-c2cc([N+](=O)[O-])cc3cc[nH]c23)c(F)c1F,NMQGYXJKVXDPOC-UHFFFAOYSA-N
rxn:4:209963:225770,O=[N+]([O-])c1cc(-c2c(F)cc(OCC3CC3)cc2F)c2[nH]ccc2c1,PQFQPBYSRZJWGF-UHFFFAOYSA-N
rxn:4:212748:223495,CC1CN(c2cc(CN3CCCCC3)cc(-c3ccc(-c4ccc(-c5ccccc5)cc4)c4ccccc34)c2)CCN1C(=O)OC(C)(C)C,QJVFGGZZHPPXOE-UHFFFAOYSA-N
rxn:4:225662:185754,Fc1ncc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)cc1-c1ccccc1,KLGOCRIIKFTDGM-UHFFFAOYSA-N
rxn:4:226047:188744,COc1cc(-c2ccc(OC(F)(F)F)c(F)c2F)ccc1C=C[N+](=O)[O-],VPNMKLOPNPUNRJ-UHFFFAOYSA-N
rxn:4:227794:185754,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)c1,QBBGXDZVOSFGTM-UHFFFAOYSA-N
rxn:5:193872:227091:223458,Cc1n[nH]cc1-c1cc(C(=O)N2CCC3(CC2)CC3)ccc1-c1cncc(C2CCCC2)c1,APXFKPZELQDYAR-UHFFFAOYSA-N
rxn:4:175484:222405,O=C1NC(=O)C(c2cccc(-c3ccc(-c4ccc(OC(F)(F)F)cc4)c(C(F)(F)F)c3)c2)N1,ZWTLHHJWVBTLHR-UHFFFAOYSA-N
rxn:4:175669:222405,COc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1-c1cccc(C2NC(=O)NC2=O)c1,LWTQITQNRXAEQV-UHFFFAOYSA-N
rxn:4:175875:222405,CCCc1ccc(C#Cc2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)cc1,JGFUWYBTYHQIEX-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:4:183538:225835,CCOC(=O)Cc1cc(C#N)c(-c2cnc(-c3ccc(F)cc3)nc2)cc1C(F)(F)F,JAIQUCLRSAPANR-UHFFFAOYSA-N
rxn:4:183542:225314,CCOC(=O)Cc1cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c(C#N)cc1C(F)(F)F,MXBBVDSNXCBAGE-UHFFFAOYSA-N
rxn:4:184407:225835,COC(=O)Cc1cc(-c2cnc(-c3ccc(F)cc3)nc2)c(C#N)cc1C(F)F,ZPVRCDISVLGRLG-UHFFFAOYSA-N
rxn:4:185749:225839,Fc1cccc(-c2ncc(-c3cc(OC(C(F)(F)F)C(F)(F)F)ccn3)cn2)c1,MGLSVEWKSNMHPP-UHFFFAOYSA-N
rxn:4:185992:224390,COC(=O)c1cc(C#N)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1OC,SSHWCXTYXGLXNP-UHFFFAOYSA-N
rxn:4:186742:226821,O=C(c1cc(OC(F)(F)F)cc(-c2ccc(-c3cscn3)nc2F)c1)N1CCCC1,HEBVGCJYVFQXQT-UHFFFAOYSA-N
rxn:4:188675:225314,COc1cc(C(F)(F)F)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)cc1[N+](=O)[O-],FDLXZWIBZZRGSF-UHFFFAOYSA-N
rxn:4:190752:224390,COc1cc(C=C[N+](=O)[O-])c2c(c1-c1cnc(-c3ccc(C(F)(F)F)cc3)nc1)CCCO2,NXIYJBXYCBMORE-UHFFFAOYSA-N
rxn:4:192624:225314,CC(F)(F)c1cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)cc(S(N)(=O)=O)c1,HRGIWSLWSSPHFU-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:4:192875:224348,Cc1cc(C(=O)N(C)C)cc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)c1,PXAKLQSRPHXXEL-UHFFFAOYSA-N
rxn:4:193068:225316,O=C(c1cc(F)cc(-c2cnc(-c3cccc(F)c3)nc2Cl)c1)N1CCCC1,LQSKFLNMWATXRL-UHFFFAOYSA-N
rxn:4:197851:224331,COc1cc2c(cc1-c1ccc(-c3ccc(C(F)(F)F)cc3)nc1)CCN(C)C2,OFZUYZDOFLKNQH-UHFFFAOYSA-N
rxn:4:198145:222803,Fc1cncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c1Cl,SZPHXLUMKILABR-UHFFFAOYSA-N
rxn:4:198244:222803,Cc1cncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c1Cl,SMVXTCBZWPLCFX-UHFFFAOYSA-N
rxn:4:198405:222803,FC(F)(F)c1cc(-c2coc3ccnc(Cl)c23)ccc1C1CCNC1,WJMFIRHEWVHCET-UHFFFAOYSA-N
rxn:4:198442:222803,FC(F)(F)c1cc(-c2cc3cnc(Cl)cc3s2)ccc1C1CCNC1,AIFVRDOVZJVSHQ-UHFFFAOYSA-N
rxn:4:198586:222803,Cc1cc2scnc2cc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,JILNMVDTBMIJGT-UHFFFAOYSA-N
rxn:4:198685:222803,Cc1cc2oc(Cl)nc2cc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,XWSONVJPKGLLOS-UHFFFAOYSA-N
rxn:4:200762:224424,CCCC1CCC(c2ccc(-c3ccc(CN4CC5(C4)CN(C(=O)OC(C)(C)C)C5)cc3)cc2)CC1,PEVFIGVTTSMSGH-UHFFFAOYSA-N
rxn:4:203242:223137,FC(F)(F)Oc1ccc(-c2cnc(-c3cncc(C4CCCNC4)c3)cn2)cc1,TUAFEZYXENPAGO-UHFFFAOYSA-N
rxn:4:205172:224013,COc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cnc1[N+](=O)[O-],CLKLQMKDOKRYLZ-UHFFFAOYSA-N
rxn:4:224262:212745,CC1CN(c2cc(CN3CCOCC3)cc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)c2)CCN1C(=O)OC(C)(C)C,MTXLJUWSHFRMBI-UHFFFAOYSA-N
rxn:4:224941:209178,Fc1cc(F)cc(-c2ccc(-c3ccc(CCN4CCOCC4)cc3)nn2)c1,ZWHQZBROGGVTBM-UHFFFAOYSA-N
rxn:4:226134:205721,Cc1c(-c2cnc(OC3COCC3(F)F)nc2)cc(C#N)cc1C1CC1,KLVZJYLGMMEZNI-UHFFFAOYSA-N
rxn:4:226824:186545,O=C(ON1C(=O)CCC1=O)c1cc(-c2ccc(-c3nccs3)nc2F)c(C(F)(F)F)cc1F,CAHIDGHODAJYHX-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:4:180525:222389,CC1(c2ccc(-c3ccc(-c4cc(C5CCNCC5)nc(C5CCNCC5)c4)cc3)cc2)OCCO1,JSTDAYWJYIAFLD-UHFFFAOYSA-N
rxn:4:185720:225951,Cc1nc(-n2ccnc2C)ncc1-c1cc([N+](=O)[O-])ccc1OCC(F)F,PCSGZEYSEYSWQH-UHFFFAOYSA-N
rxn:4:186347:225314,CC(C)COc1c(F)cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)cc1[N+](=O)[O-],QBYWVAHECZORKC-UHFFFAOYSA-N
rxn:4:186735:226822,COC(=O)c1cc(CN2CC(F)(F)C2)cc(-c2cnc(-c3cccs3)nc2Cl)c1,OPZYIPMCUKTLSE-UHFFFAOYSA-N
rxn:4:186742:226815,O=C(c1cc(OC(F)(F)F)cc(-c2cnc(-c3ccsc3)nc2Cl)c1)N1CCCC1,HBEYXMATNXKIFW-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:4:187174:224013,Cc1cc(OCC(=O)N2CCCC2)cc(C)c1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,JWGVFDWHYWSWPZ-UHFFFAOYSA-N
rxn:4:188454:225316,COC(=O)c1cc(F)c([N+](=O)[O-])cc1-c1cnc(-c2cccc(F)c2)nc1Cl,LFRLAVQYSFDMEX-UHFFFAOYSA-N
rxn:4:188780:224331,COC(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C#N)c1C,FJJFCZCEHYSBSD-UHFFFAOYSA-N
rxn:4:189117:224749,COc1ccccc1-c1ncc(-c2cncc(C(=O)CC3OCCO3)c2)c(Cl)n1,SQGZPKLWOVNSNZ-UHFFFAOYSA-N
rxn:4:189202:223062,Fc1cc(C2CCNCC2)ncc1-c1ccc(-c2ccc(OC(F)(F)F)cc2)nc1,OAVGZCAVJHMHGI-UHFFFAOYSA-N
rxn:4:193288:225316,O=C(c1cc(F)c(F)c(-c2cnc(-c3cccc(F)c3)nc2Cl)c1)N1CCSCC1,GZVQPMFGDFZSDF-UHFFFAOYSA-N
rxn:4:193878:226814,O=C(c1cc(F)cc(-c2cnc(-c3ccco3)nc2Cl)c1)N1CCC2(CC1)CC2,VIDKNGTXFAQOAM-UHFFFAOYSA-N
rxn:4:198158:222803,Fc1cc(Cl)ncc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,AQWMVLRGVAOKDI-UHFFFAOYSA-N
rxn:4:198414:222803,FC(F)(F)c1cc(-c2csc3ccnc(Cl)c23)ccc1C1CCNC1,ZDIQLQOEZKHWQQ-UHFFFAOYSA-N
rxn:4:198793:222803,Fc1ccc2c(Cl)c(-c3ccc(C4CCNC4)c(C(F)(F)F)c3)cnc2c1,IGKNORRTEXVPRQ-UHFFFAOYSA-N
rxn:4:205173:224013,COc1cc([N+](=O)[O-])cnc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,SITUUFNUFWUQLG-UHFFFAOYSA-N
rxn:4:205183:224013,COc1ncc([N+](=O)[O-])c(Cl)c1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,FAROBTFFGFOPFM-UHFFFAOYSA-N
rxn:4:205601:224846,CCC1CCC(c2ccc(-c3cccc(CN(C)C)n3)cc2)CC1,APZAZZGVYUIKTN-UHFFFAOYSA-N
rxn:4:205983:222847,N#Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nn2)cc(C2CCCNC2)c1,MWNYDMLTCCFPFX-UHFFFAOYSA-N
rxn:4:206011:226134,Cc1c(-c2cnc(-c3ccccc3C(F)(F)F)nc2Cl)cc(C#N)cc1C1CC1,SCODQNHPGYGERA-UHFFFAOYSA-N
rxn:4:209948:224867,N#Cc1cc(-c2ccc(OCC3CCCCC3)cc2)c2[nH]ccc2c1,FVIHQTFTEHNVQJ-UHFFFAOYSA-N
rxn:4:209963:225447,O=[N+]([O-])c1cc(-c2ccc(OC3CCCCC3)cc2)c2[nH]ccc2c1,PRMFDTJIQTXCRL-UHFFFAOYSA-N
rxn:4:209963:225451,O=[N+]([O-])c1cc(-c2ccc(SC3CCCCC3)cc2)c2[nH]ccc2c1,SFWMLGSCTLUXHI-UHFFFAOYSA-N
rxn:4:221048:224424,CCCC1CCC(c2ccc(-c3cn4ncnc4nc3C)cc2)CC1,BNNBTYOWHPIBNZ-UHFFFAOYSA-N
rxn:4:226134:203230,Cc1c(-c2cnc(Sc3ccc(F)cc3)c([N+](=O)[O-])c2)cc(C#N)cc1C1CC1,APBQDPSJOGNHPE-UHFFFAOYSA-N
rxn:5:190127:228396:226181,COc1cc(F)c(-c2ccc(-c3ccc(C4=CCCCC4)nc3)c(C(=O)N3CCC(OC)CC3)c2)c(F)c1,FFILICBOSXWZDH-UHFFFAOYSA-N
rxn:4:173489:222389,COC(=O)c1cc(OCc2ccccc2)c(OC)cc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,VHFFODCMICQCSF-UHFFFAOYSA-N
rxn:4:177673:222404,O=C1NC(=O)C(c2ccc(-c3ccc(-c4cccc(OC(F)(F)F)c4)c(Cl)c3)cc2)N1,NBJJQFYOCPXAPM-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:4:177682:223083,Cc1nc(N2CCC(O)C2)ncc1-c1ccc(-c2cccc(OC(F)(F)F)c2)cc1F,KMRBLEAZJFXZJE-UHFFFAOYSA-N
rxn:4:178077:222405,COc1cc(-c2ccc(C(F)(F)F)cc2)ccc1-c1cccc(C2NC(=O)NC2=O)c1,GXVDAGZBBQTZDD-UHFFFAOYSA-N
rxn:4:178206:222405,COC(=O)c1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2C)cc1F,FJKACWHCSIBLIS-UHFFFAOYSA-N
rxn:4:178215:222405,Cc1cc(-c2cccc(C3NC(=O)NC3=O)c2)ccc1-c1ccc(C(F)(F)F)cc1C(F)(F)F,NTJAPDHWZVSGLH-UHFFFAOYSA-N
rxn:4:178262:222405,CCc1cc(-c2cccc(C3NC(=O)NC3=O)c2)ccc1-c1cccc(OC)c1,HTTXWUAYVBWXGW-UHFFFAOYSA-N
rxn:4:180361:222405,COc1cc(-c2cccc(C)c2)ccc1-c1cccc(C2NC(=O)NC2=O)c1,ATGNLZRBFXAUOS-UHFFFAOYSA-N
rxn:4:184370:224390,CCOC(=O)Cc1cc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C#N)c1,DBSBPAQIZXDPBK-UHFFFAOYSA-N
rxn:4:184393:225839,COC(=O)Cc1ccc(C#N)c(-c2cnc(-c3cccc(F)c3)nc2)c1C(F)F,JACMFJUFCXDEBV-UHFFFAOYSA-N
rxn:4:186123:225314,N#CC1(c2cc(OC(F)F)cc(-c3cnc(-c4ccc(F)cc4)nc3Cl)c2)CC1,UYBXYMYBRUNHCX-UHFFFAOYSA-N
rxn:4:186842:224424,CCCC1CCC(c2ccc(-c3cccc(C(C)(C(=O)OC)N(C)C)c3)cc2)CC1,XYAGUVOCFJXQIP-UHFFFAOYSA-N
rxn:4:188267:224014,COC(=O)c1cc(F)c(C#N)c(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)c1,UQNZMVRRAWSWMO-UHFFFAOYSA-N
rxn:4:188442:224014,COc1cnc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)cc1C(=O)C(F)(F)F,JKCMEXNJQHGKGC-UHFFFAOYSA-N
rxn:4:189334:222405,CC(C)(C)OC(=O)c1ncc(-c2cccc(C3NC(=O)NC3=O)c2)cc1Cl,HUORDBIWEMCJON-UHFFFAOYSA-N
rxn:4:196997:224013,Cc1ccc(N2CCOCC2=O)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,VKNCNUMTYSRBAY-UHFFFAOYSA-N
rxn:4:198147:222803,Fc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cnc1Cl,OETNRSBIWLSYGR-UHFFFAOYSA-N
rxn:4:198402:222803,FC(F)(F)c1cc(-c2ccc3nc(Cl)sc3c2)ccc1C1CCNC1,LNIXZDUHMKAUPV-UHFFFAOYSA-N
rxn:4:198461:222803,Fc1nc2ccc(-c3ccc(C4CCNC4)c(C(F)(F)F)c3)cc2s1,UHDCSYMWGAQKJU-UHFFFAOYSA-N
rxn:4:198472:222803,Fc1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c2ncsc12,UIHFNCIOGJXWEP-UHFFFAOYSA-N
rxn:4:198560:222803,Fc1c(F)c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c2[nH]ccc2c1F,JJGQYDNYNCPAOD-UHFFFAOYSA-N
rxn:4:203242:225454,CN1CC=C(c2ccc(-c3cnc(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)CC1,UQIDUTXULRAXQC-UHFFFAOYSA-N
rxn:4:209963:224022,O=[N+]([O-])c1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2[nH]ccc2c1,NOTOUCOVEOCMPM-UHFFFAOYSA-N
rxn:4:209963:224966,O=[N+]([O-])c1cc(-c2ccc(OCC3CCOCC3)cc2)c2[nH]ccc2c1,OPSOMLXMXJXRAM-UHFFFAOYSA-N
rxn:4:209963:225679,O=[N+]([O-])c1cc(-c2ccc(N3CCCCC3)cc2F)c2[nH]ccc2c1,AWMBZKZXUCTJDU-UHFFFAOYSA-N
rxn:4:219155:223726,CCCCC[C@H]1CC[C@H](c2ccc(-c3cncc(C(=O)N4CC5CCCC5(COc5ncc(C)cn5)C4)c3)c(F)c2)CC1,OAGPYBODYXXNSY-QMTVDAOTSA-N
rxn:4:226134:202860,Cc1c(-c2cnc(OCC(F)(F)F)nc2)cc(C#N)cc1C1CC1,RJISOBUIVJNNOA-UHFFFAOYSA-N
rxn:4:226134:208143,Cc1c(-c2cncc([N+](=O)[O-])c2Cl)cc(C#N)cc1C1CC1,VFAOVGUBSPGLGC-UHFFFAOYSA-N
rxn:4:175854:222405,CCc1cc(-c2cccc(C3NC(=O)NC3=O)c2)ccc1-c1cccc(OC(F)(F)F)c1,QIWVZSBKHBEZKE-UHFFFAOYSA-N
rxn:4:175941:222405,CCCCc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)c(F)c2)cc1,IOBJKAPEPXTSQH-UHFFFAOYSA-N
rxn:4:177457:222405,Cc1cc(OCC2CC2)c(F)cc1-c1cccc(C2NC(=O)NC2=O)c1,INBXKZYCKSHULD-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:4:177682:222926,Cc1nc(N2CCCC(O)C2)ncc1-c1ccc(-c2cccc(OC(F)(F)F)c2)cc1F,LSBLYYLJKHYBLE-UHFFFAOYSA-N
rxn:4:177682:223139,Fc1cc(-c2cccc(OC(F)(F)F)c2)ccc1-c1ccc(C2CCNCC2)nc1,BBRYJTNITHAQAY-UHFFFAOYSA-N
rxn:4:178151:222405,CCC(=O)c1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2F)cc1,XPEPWMIYTRKPET-UHFFFAOYSA-N
rxn:4:180052:222888,FC(F)(F)c1ccc(-c2ccc(-c3ccc(CN4CCNCC4)c(Cl)c3)cc2)cc1,KIGGSVMXXIYXGJ-UHFFFAOYSA-N
rxn:4:186543:226822,O=C(ON1C(=O)CCC1=O)c1ccc(C(F)(F)F)c(-c2cnc(-c3cccs3)nc2Cl)c1,LJTHBTQGDVIIQK-UHFFFAOYSA-N
rxn:4:186720:226822,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3cccs3)nc2Cl)c1)N1CCCC1,YDGIKKOFKLEJJA-UHFFFAOYSA-N
rxn:4:186750:225844,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3ccccc3)nc2Cl)c1)N1CCC(F)(F)C1,PXQWCRPMQRVAGN-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:4:186807:226815,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3ccsc3)nc2Cl)c1)N1CCOCC1,MKSFWLSVRMOAFR-UHFFFAOYSA-N
rxn:4:189214:224390,O=C(ON1C(=O)CCC1=O)c1cccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1F,NMENPMHXHANONZ-UHFFFAOYSA-N
rxn:4:189785:226822,COc1c(-c2cnc(-c3cccs3)nc2Cl)cc([N+](=O)[O-])cc1C(C)(C)C,MMSLHZWVKXQWJD-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:4:192843:223979,O=C(c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc([N+](=O)[O-])c1)N1CCCCC1,LHHVYZPPXXPMKF-UHFFFAOYSA-N
rxn:4:193414:224013,[O-][N+]1(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)cc2)CCOCC1,WXWFHZANYYTKEI-UHFFFAOYSA-N
rxn:4:198178:222803,Fc1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(F)n1,NSNSHIBUTZRUQR-UHFFFAOYSA-N
rxn:4:198287:222511,Cc1c(-c2cc(C(=O)NC3CCCCC3)cc([N+](=O)[O-])c2)cnc(Cl)c1F,PXGKJNBEWKJAHZ-UHFFFAOYSA-N
rxn:4:198437:222803,FC(F)(F)c1cc(-c2csc3c(Cl)ccnc23)ccc1C1CCNC1,HWFAIHTUIDVYPX-UHFFFAOYSA-N
rxn:4:198446:222803,FC(F)(F)c1cc(-c2ccc3cnsc3c2Cl)ccc1C1CCNC1,LBKWHFKLIWQAKW-UHFFFAOYSA-N
rxn:4:198674:222803,FC(F)(F)c1cc(-c2ccc3cccnc3c2Cl)ccc1C1CCNC1,SLWIQHGKKOBFDS-UHFFFAOYSA-N
rxn:4:202971:224013,CCOc1ncc([N+](=O)[O-])cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,ZEOTXRKYUZZZKG-UHFFFAOYSA-N
rxn:4:205166:224014,COc1ncc([N+](=O)[O-])cc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1Cl,FCJKDMRUURYYTK-UHFFFAOYSA-N
rxn:4:205173:224014,COc1cc([N+](=O)[O-])cnc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1Cl,DMZQCHZNUXGBMZ-UHFFFAOYSA-N
rxn:4:205981:226134,Cc1c(-c2cnc(-c3ccccc3C(F)(F)F)cn2)cc(C#N)cc1C1CC1,VYFXPKYZLSTWLV-UHFFFAOYSA-N
rxn:4:206000:222985,Cc1nc(C2CCCNC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,IZKXRFARKBQAON-UHFFFAOYSA-N
rxn:4:209950:224867,N#Cc1ccc2cc[nH]c2c1-c1ccc(OCC2CCCCC2)cc1,UBAJNEAPKUESTN-UHFFFAOYSA-N
rxn:4:209963:225450,O=C(c1ccc(-c2cc([N+](=O)[O-])cc3cc[nH]c23)cc1)C1CCCC1,OMQHMHMOQFRVOF-UHFFFAOYSA-N
rxn:4:224001:195675,NS(=O)(=O)c1ccc(Cl)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)c(Cl)c2)c1,ZZZVKHRIZQFMOY-UHFFFAOYSA-N
rxn:4:226134:202963,CCCOc1cnc(-c2cc(C#N)cc(C3CC3)c2C)cn1,DSUWQQJHMKXQRH-UHFFFAOYSA-N
rxn:4:173552:222389,CC(C)(C)OC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,WTMVGDCFAHJSDA-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:4:177682:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(-c2cccc(OC(F)(F)F)c2)cc1F,XXQXUORXURSRMA-UHFFFAOYSA-N
rxn:4:178075:222405,Cc1cc(-c2cccc(OC(F)(F)F)c2)ccc1-c1cccc(C2NC(=O)NC2=O)c1,YXNBMLNMIPVKFL-UHFFFAOYSA-N
rxn:4:178230:222405,CC(C)Oc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)cc1,QCMMFEGJHPMFON-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:4:185754:225701,Fc1cccc(-c2ccc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)cn2)c1,ZWFFHCMIUYBFPB-UHFFFAOYSA-N
rxn:4:186186:224331,COC(=O)Cc1cc(C)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(C#N)c1,SMYSLGWLFBLPLX-UHFFFAOYSA-N
rxn:4:186353:224013,CN(C)Cc1ccc(OC(F)(F)F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,QXNXXRNRBNZCOJ-UHFFFAOYSA-N
rxn:4:186690:225835,COc1c(C(=O)OC(C)(C)C)cncc1-c1cnc(-c2ccc(F)cc2)nc1,VFFMXXXPHQOOEF-UHFFFAOYSA-N
rxn:4:186750:226821,O=C(c1cc(OC(F)F)cc(-c2ccc(-c3cscn3)nc2F)c1)N1CCC(F)(F)C1,HZSRSBLUPLSLQR-UHFFFAOYSA-N
rxn:4:186821:225871,O=C(c1cc(OC(F)(F)F)cc(-c2cccc(N3C(=O)C=CC3=O)c2)c1)N1CCOCC1,VUYRSHGFSJLHJA-UHFFFAOYSA-N
rxn:4:188781:224390,COC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C#N)cc1C,QKLSJCABGCUABL-UHFFFAOYSA-N
rxn:4:193227:225314,O=C(c1cc(Cl)cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCOCC1,QAAMIXBZIVPIFW-UHFFFAOYSA-N
rxn:4:198147:222699,Fc1cc(-c2ccc(C3CCCNC3)c(C(F)(F)F)c2)cnc1Cl,FCKPCCIQRYTERX-UHFFFAOYSA-N
rxn:4:198274:222788,Cc1cnc(F)cc1-c1ccc(NC(=O)OC(C)(C)C)cc1F,UVZRFFLBBCGILZ-UHFFFAOYSA-N
rxn:4:198287:222803,Cc1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cnc(Cl)c1F,PPSHGPFUHPDDKK-UHFFFAOYSA-N
rxn:4:198522:222807,O=C(NC1CC1)c1cc(-c2ccc3[nH]cc(Cl)c3c2)cc([N+](=O)[O-])c1,GTQJIEJRTPZOGM-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:4:203223:224013,O=C(ON1C(=O)CCC1=O)c1cncc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,KFVWQAIATPSMMN-UHFFFAOYSA-N
rxn:4:203242:222780,CN(C)CCNC(=O)c1cc(F)cc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)c1,NFGAGDKSIXCQFD-UHFFFAOYSA-N
rxn:4:203242:222846,N#Cc1ccc(C2CCCNC2)cc1-c1cnc(-c2ccc(OC(F)(F)F)cc2)cn1,GZGWUMQASKFBLD-UHFFFAOYSA-N
rxn:4:205166:224012,COc1ncc([N+](=O)[O-])cc1-c1cnc(-c2ccccc2C(F)(F)F)nc1Cl,YXHLGMPUNQOWEJ-UHFFFAOYSA-N
rxn:4:209963:224285,O=[N+]([O-])c1cc(-c2ccc(OCCN3CCOCC3)cc2F)c2[nH]ccc2c1,CJLZTYCZXPOVPH-UHFFFAOYSA-N
rxn:4:209963:224853,CC1(C)CCC(c2ccc(-c3cc([N+](=O)[O-])cc4cc[nH]c34)cc2)CC1,BSCQZHSUILQFAX-UHFFFAOYSA-N
rxn:4:209963:225129,CC(C)(C)OC(=O)c1ccc(-c2cc([N+](=O)[O-])cc3cc[nH]c23)c(F)c1,IRHGZSFBUWYKFV-UHFFFAOYSA-N
rxn:4:209963:225201,O=[N+]([O-])c1cc(-c2ccc(OC3CCCC3)c(F)c2F)c2[nH]ccc2c1,GLGYKPUWTUHVRL-UHFFFAOYSA-N
rxn:4:209963:225318,O=[N+]([O-])c1cc(-c2c(F)cc(N3CCOCC3)cc2F)c2[nH]ccc2c1,WBRPORHOEAYAPQ-UHFFFAOYSA-N
rxn:4:209963:225677,O=[N+]([O-])c1cc(-c2ccc(C3CCCCC3)nc2F)c2[nH]ccc2c1,UOFLZXXBQKPLOU-UHFFFAOYSA-N
rxn:4:221447:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(c5cc(C)nc(N6CCOCC6)n5)CC4)cc3)cc2)CC1,MZRLFOXNDNXQFU-OHRWXDHWSA-N
rxn:4:222690:188744,COc1cc(-c2cc(F)cc(C(=O)Nc3ccccn3)c2)ccc1C=C[N+](=O)[O-],ZUKPTDWUYTUGNH-UHFFFAOYSA-N
rxn:4:225314:189214,O=C(ON1C(=O)CCC1=O)c1cccc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1F,LGMJCGQRRVEFMU-UHFFFAOYSA-N
rxn:5:189036:223134:226197,N#Cc1cc(-c2cnccc2C2CCCNC2)ccc1Oc1ccccc1-c1ccc(C2CCCOC2)cc1,OGKTXPKZYNTQBS-UHFFFAOYSA-N
rxn:4:175943:222405,CCCCc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)c(F)c1,RIQZPMUJTNTKQZ-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:4:177751:224390,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C(=O)OC(C)C)c1F,VWKUDPPZFCUNSD-UHFFFAOYSA-N
rxn:4:178151:223041,CCC(=O)c1ccc(-c2ccc(-c3cc(C(=O)NC4CC4)ccc3F)cc2F)cc1,SCYSCTKSPRWYGY-UHFFFAOYSA-N
rxn:4:180052:222404,O=C1NC(=O)C(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cc2)N1,YMISGFJBFJHUSC-UHFFFAOYSA-N
rxn:4:180510:222405,CCC1CCC(c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)CC1,XPZNPZAQQIEOIX-UHFFFAOYSA-N
rxn:4:184821:224424,CCCC1CCC(c2ccc(-c3ccc(C(=O)OC)c(CN(C)CC)c3)cc2)CC1,XQYKEUPQIATNSB-UHFFFAOYSA-N
rxn:4:186406:225835,O=C(c1cc(OC(F)(F)F)cc(-c2cnc(-c3ccc(F)cc3)nc2)c1)N1CCC1,TUOYPYAGCQGOCT-UHFFFAOYSA-N
rxn:4:186545:227634,O=C(ON1C(=O)CCC1=O)c1cc(-c2cnc(-c3ccsc3)nc2)c(C(F)(F)F)cc1F,WTSDOVPFBSNYAM-UHFFFAOYSA-N
rxn:4:186720:226816,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3ccoc3)nc2Cl)c1)N1CCCC1,IBCZIBYWOQBKHQ-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:4:186807:226822,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3cccs3)nc2Cl)c1)N1CCOCC1,WJZRDCXOSBNXTN-UHFFFAOYSA-N
rxn:4:187522:226822,O=C(c1ccc(CN2CCOCC2)cc1)c1ccc(-c2cnc(-c3cccs3)nc2Cl)c(F)c1,HVVARSHMGRRQQP-UHFFFAOYSA-N
rxn:4:188620:224390,CCOc1cc([N+](=O)[O-])c(F)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,VLQLKOSRDVRFGC-UHFFFAOYSA-N
rxn:4:195040:222511,O=C(NC1CCCCC1)c1cc(-c2cnc(Cl)c(CF)c2)cc([N+](=O)[O-])c1,PSSVPRRPWWROFV-UHFFFAOYSA-N
rxn:4:198186:222803,Fc1cc(F)c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cn1,VMGLIVCVDVXROE-UHFFFAOYSA-N
rxn:4:198276:222803,Cc1cnc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cc1F,BZKBYIUYZQZVTL-UHFFFAOYSA-N
rxn:4:204065:224701,Cc1cc(C(=O)N2CCC(N(C)C)CC2)ccc1-c1ccc(Oc2ccc(F)cc2F)cc1,PKLIXSSLRYFETA-UHFFFAOYSA-N
rxn:4:205987:223004,Fc1cc(-c2ncc(-c3ccccc3C(F)(F)F)cn2)ccc1C1CCNCC1,OUKHQNIDSMVPQX-UHFFFAOYSA-N
rxn:4:205999:226155,CC(=O)c1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)cc(C2CC2)c1,YSJGRWLMNBBMCU-UHFFFAOYSA-N
rxn:4:209963:225193,N#Cc1cc(-c2cc([N+](=O)[O-])cc3cc[nH]c23)ccc1C1COCCO1,XZYXKBHBUBRKQF-UHFFFAOYSA-N
rxn:4:209963:225234,O=[N+]([O-])c1cc(-c2ccc(N3CCCCC3)c(F)c2F)c2[nH]ccc2c1,UVBBVQFTKQZVBU-UHFFFAOYSA-N
rxn:4:209963:225868,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)c(F)c2)c2[nH]ccc2c1,CHFHRFHZGZTGHC-UHFFFAOYSA-N
rxn:4:217311:225056,CC1CCCN(c2ccc(-c3cc([N+](=O)[O-])cc4cn[nH]c34)c(F)c2)C1,JRPGSUJGDVZKAL-UHFFFAOYSA-N
rxn:4:224749:185754,COc1ccccc1-c1ncc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)c(Cl)n1,DNXJTPHEUUYSFB-UHFFFAOYSA-N
rxn:4:224854:207037,Cc1cc(-c2ccccc2)cc(C)c1-c1cccc(CN2CCCN(C)CC2)c1,VVABZRFKXRFQHW-UHFFFAOYSA-N
rxn:4:225314:188445,COC(=O)c1cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)cc([N+](=O)[O-])c1Cl,YLFLURVXMQXDKQ-UHFFFAOYSA-N
rxn:4:175671:222405,COc1cc(-c2ccccc2OC(F)(F)F)ccc1-c1cccc(C2NC(=O)NC2=O)c1,FAGVVZVZYCCYKA-UHFFFAOYSA-N
rxn:4:175932:222405,CCCCc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)cc1,NKQMXWMEAHYHGO-UHFFFAOYSA-N
rxn:4:177674:222404,O=C1NC(=O)C(c2ccc(-c3ccc(-c4ccc(OC(F)(F)F)cc4)c(Cl)c3)cc2)N1,AYWQZEJBOMFKIK-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:4:178074:222405,Cc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1-c1cccc(C2NC(=O)NC2=O)c1,LRRLMJNNZCCOOB-UHFFFAOYSA-N
rxn:4:185735:225955,Cc1nccn1-c1cc(F)c(-c2cc([N+](=O)[O-])ccc2OCC(F)(F)F)cn1,QDYPHINMKDMLIO-UHFFFAOYSA-N
rxn:4:185749:225239,Fc1ccccc1-c1ccc(-c2cc(OC(C(F)(F)F)C(F)(F)F)ccn2)c(F)n1,MALKNCXUMHNLSG-UHFFFAOYSA-N
rxn:4:186476:226815,COC(=O)c1cc(C(=O)N(C)C)cc(-c2cnc(-c3ccsc3)nc2Cl)c1,PLAVIOVYOAKYPA-UHFFFAOYSA-N
rxn:4:186545:226822,O=C(ON1C(=O)CCC1=O)c1cc(-c2cnc(-c3cccs3)nc2Cl)c(C(F)(F)F)cc1F,YLGMDTMLSNFCTQ-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:4:189813:226815,COc1cc(C(=O)N2CCCC2)cc(-c2cnc(-c3ccsc3)nc2Cl)c1,NWXRTKHQXQZFKF-UHFFFAOYSA-N
rxn:4:192818:222413,Cc1cc(S(N)(=O)=O)ccc1-c1ccc(-c2nc(C)c(C(F)(F)F)s2)cc1,QSYPRVREPBVNCI-UHFFFAOYSA-N
rxn:4:193122:225315,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccccc3F)nc2Cl)c1)N1CCCC1,HZEBIKVESGMSCA-UHFFFAOYSA-N
rxn:4:193241:225316,O=C(c1ccc(F)c(-c2cnc(-c3cccc(F)c3)nc2Cl)c1)N1CCOCC1,KHDZQVHGRYLWNK-UHFFFAOYSA-N
rxn:4:193288:226824,O=C(c1cc(F)c(F)c(-c2ccc(-c3nccs3)nc2F)c1)N1CCSCC1,RHRBLBUPKVPBDC-UHFFFAOYSA-N
rxn:4:198143:222803,Fc1cc(Cl)cnc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,QJDUREJWWVLTNH-UHFFFAOYSA-N
rxn:4:198224:222803,Cc1cncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c1,HATZQXLKXJXDFK-UHFFFAOYSA-N
rxn:4:203006:226134,Cc1c(-c2cnc(OCC3CC3)cn2)cc(C#N)cc1C1CC1,HZHDOBZFVFFPMX-UHFFFAOYSA-N
rxn:4:203242:224397,O=C1CCN(S(=O)(=O)c2ccc(-c3cnc(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)CC1,RYHCGSLSZCHWOQ-UHFFFAOYSA-N
rxn:4:203243:224013,O=C(ON1C(=O)CCC1=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cnc1Cl,NDSZAIVUELOHDW-UHFFFAOYSA-N
rxn:4:205312:226155,CCCc1ncc(-c2cc(C(C)=O)cc(C3CC3)c2)c(Cl)n1,IAYHTTKJIPTQMG-UHFFFAOYSA-N
rxn:4:205979:222589,OC1CCN(CCOc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)cn3)cc2Cl)CC1,UMJVKRDWONFYHW-UHFFFAOYSA-N
rxn:4:209963:224705,CC1CCN(c2ccc(-c3cc([N+](=O)[O-])cc4cc[nH]c34)c(F)c2F)CC1,PZWUMWFDDFEFHT-UHFFFAOYSA-N
rxn:4:209963:224797,CCCCOc1c(F)c(F)c(-c2cc([N+](=O)[O-])cc3cc[nH]c23)c(F)c1F,CSPBVWHPHGEPNQ-UHFFFAOYSA-N
rxn:4:209963:225043,O=[N+]([O-])c1cc(-c2ccc(OC3CCCCC3)c(F)c2)c2[nH]ccc2c1,VEHFJNFFVAWEOV-UHFFFAOYSA-N
rxn:4:209963:225333,O=[N+]([O-])c1cc(-c2ccc(COCC(F)(F)F)c(F)c2)c2[nH]ccc2c1,RMPGPPXQPNVMEX-UHFFFAOYSA-N
rxn:4:209963:225745,CC(C)Cc1ccc(-c2cc([N+](=O)[O-])cc3cc[nH]c23)cc1[N+](=O)[O-],OHOMETNXSROMHE-UHFFFAOYSA-N
rxn:4:209963:225767,CC(C)COc1c(F)cc(-c2cc([N+](=O)[O-])cc3cc[nH]c23)cc1F,ZPRPZATUAOEEDR-UHFFFAOYSA-N
rxn:4:209963:225829,CC1CCN(c2ncc(-c3cc([N+](=O)[O-])cc4cc[nH]c34)cn2)CC1,ALJUWEHVRSPIQK-UHFFFAOYSA-N
rxn:4:212745:224222,CC1CN(c2cc(CN3CCOCC3)cc(-c3cc(F)c(OCc4ccccc4)c(F)c3)c2)CCN1C(=O)OC(C)(C)C,BUJCUKHNRBXANV-UHFFFAOYSA-N
rxn:4:212747:223879,CCCc1ccc(-c2ccc(-c3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4C)c(N4CCOCC4)c3)c(F)c2F)cc1,NXOUELKWIKKENL-UHFFFAOYSA-N
rxn:4:223281:188660,Cc1c(OC(F)F)cc(-c2ccc(C3(O)COC3)nc2)cc1[N+](=O)[O-],LLKBQZSVAVCRIB-UHFFFAOYSA-N
rxn:4:175809:222405,CCCOc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)cc1,AQVZYHNCIAURSQ-UHFFFAOYSA-N
rxn:4:177682:223200,Fc1cc(-c2cccc(OC(F)(F)F)c2)ccc1-c1ccc(C2CCNC2)cc1,GUSHJNAEDGSKDK-UHFFFAOYSA-N
rxn:4:180052:222889,Fc1cc(CN2CCNCC2)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c1,HNSGNXRAIPJSAB-UHFFFAOYSA-N
rxn:4:180147:222405,O=C1NC(=O)C(c2cccc(-c3ccc(C=Cc4ccc(Cl)cc4)cc3)c2)N1,LDRPGUPIHLWQOT-UHFFFAOYSA-N
rxn:4:184362:224390,CCOC(=O)Cc1cc(F)c(C#N)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,VXBZHHWBPBYRDT-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:4:189829:226815,COc1c(Cl)cc(C(=O)N2CCCC2)cc1-c1cnc(-c2ccsc2)nc1Cl,PZWYNXNXKVIUFI-UHFFFAOYSA-N
rxn:4:192467:224424,CCCC1CCC(c2ccc(-c3cccc(CN(C)C)c3)cc2)CC1,UMYCLUALDZMXOQ-UHFFFAOYSA-N
rxn:4:192993:224390,CC(C)(C)c1ccc([N+](=O)[O-])cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,XTIHRVTUYTXUOT-UHFFFAOYSA-N
rxn:4:193066:225316,N#CC1(c2cc(-c3cnc(-c4cccc(F)c4)nc3Cl)ccc2F)CCCC1,BRLMDWQGRDNCSC-UHFFFAOYSA-N
rxn:4:193285:225317,O=C(c1cc(F)c(F)c(-c2cc(F)nc(-c3cccc(F)n3)c2)c1)N1CCOCC1,QWEFULUMSCFSHT-UHFFFAOYSA-N
rxn:4:193628:226816,O=C(c1ccc(-c2cnc(-c3ccoc3)nc2Cl)o1)N1CCC2(CC1)CC2(F)F,OCEGAWMZYPTUDO-UHFFFAOYSA-N
rxn:4:195388:222803,[O-][n+]1cc(C(F)(F)F)ccc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,XUVJOEWTFQJVQF-UHFFFAOYSA-N
rxn:4:197051:224348,CN1CCCC(c2ccc(-c3ccc(-c4cccc(C(F)(F)F)c4)nc3)cc2)C1,NGGHKCADQOCLEW-UHFFFAOYSA-N
rxn:4:198130:222811,CC(C)(C)OC(=O)Nc1cc(-c2ccc(F)cn2)cc(Cl)n1,MORRPUIHBNIQQA-UHFFFAOYSA-N
rxn:4:198150:222803,Fc1nc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)ccc1Cl,YOBZXBSFTBWIEG-UHFFFAOYSA-N
rxn:4:201449:224013,CCN(CC)c1ccc([N+](=O)[O-])cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,PDLYUUNHIZYDRS-UHFFFAOYSA-N
rxn:4:205169:224013,COc1ccc([N+](=O)[O-])nc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,NWPMVRJGCSWAOX-UHFFFAOYSA-N
rxn:4:205521:226155,CC(=O)c1cc(-c2cnc(OC3CCC3)nc2Cl)cc(C2CC2)c1,WUHSHSNOOPIAJT-UHFFFAOYSA-N
rxn:4:205660:226155,CC(=O)c1cc(-c2cnc(OC3CCSC3)nc2)cc(C2CC2)c1,XDNFWRKQZCUAOU-UHFFFAOYSA-N
rxn:4:205999:226514,CCc1cnc(C(=O)OC)cc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1,YOAAXUKSUPVDMS-UHFFFAOYSA-N
rxn:4:206044:228021,CC(=O)c1cc(C)cc(-c2cnc(OC3CCCC3)nc2)c1,CQLRJNFDZLWMKV-UHFFFAOYSA-N
rxn:4:208669:224683,O=C(c1cc(F)cc(-c2cnc(-c3ccco3)nc2Cl)c1)N1CCCCC1,KDYACPAMRHWVJF-UHFFFAOYSA-N
rxn:4:209963:225145,N#Cc1cc(-c2cc([N+](=O)[O-])cc3cc[nH]c23)ccc1N1CCOCC1,PTXUGKYNVZQNPU-UHFFFAOYSA-N
rxn:4:209963:225300,O=[N+]([O-])c1cc(-c2ccc(OC3CCOCC3)nc2F)c2[nH]ccc2c1,GOFBCONUBSANLV-UHFFFAOYSA-N
rxn:4:209963:225806,O=[N+]([O-])c1cc(-c2cnc(OC3CCCC3)cc2F)c2[nH]ccc2c1,BZIUTPVBEFPHBY-UHFFFAOYSA-N
rxn:4:222389:174388,COC(=O)c1ccc(OCc2ccccc2C)c(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,IGUGGDQDSXSRNC-UHFFFAOYSA-N
rxn:4:224013:186861,Cc1cc(CN(C)C(=O)C2CC2)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,BWRDINYPCVZFJU-UHFFFAOYSA-N
rxn:4:224331:193481,O=C1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2F)CC1,KRRZACVWIKUWRA-UHFFFAOYSA-N
rxn:4:224390:196953,CN1CCC(c2cccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c2)C1,XLVWOSQUQNKCMX-UHFFFAOYSA-N
rxn:5:182013:222415:228462,NS(=O)(=O)c1cc(-c2ccc(-c3ccnc(OC(F)F)c3)c(C3CCOCC3)c2)ccc1F,LMHTUXHEDSYZBG-UHFFFAOYSA-N
rxn:4:175961:222405,CCc1cc(-c2cccc(C3NC(=O)NC3=O)c2)ccc1-c1ccc(C(=O)OC)c(F)c1,NIPDYIJHHJIXRU-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:4:180157:222389,COc1cc(-c2ccc(F)cc2)ccc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,WFZWAKWJNGDASN-UHFFFAOYSA-N
rxn:4:186720:227632,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3cccs3)nc2)c1)N1CCCC1,KOZDBQQPMDRFTO-UHFFFAOYSA-N
rxn:4:186742:226822,O=C(c1cc(OC(F)(F)F)cc(-c2cnc(-c3cccs3)nc2Cl)c1)N1CCCC1,JJOYDCZOFIRTTL-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:4:192812:222846,N#Cc1ccc(C2CCCNC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cn1,SRCLZZGHAXYYBR-UHFFFAOYSA-N
rxn:4:192817:223023,CN(C)C(=O)NCc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,XWRDSRXXFFYTQR-UHFFFAOYSA-N
rxn:4:192843:223150,CN(C)CCNc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)ccn1,MEMIGVCCGGSPHG-UHFFFAOYSA-N
rxn:4:193258:226816,O=C(c1ccc(-c2cnc(-c3ccoc3)nc2Cl)c(F)c1)N1CCOCC1,SJPPOKIMTBFCCU-UHFFFAOYSA-N
rxn:4:193280:226824,O=C(c1ccc(-c2ccc(-c3nccs3)nc2F)c(Cl)c1F)N1CCSCC1,QUHKUQWGPYVXFM-UHFFFAOYSA-N
rxn:4:193288:226821,O=C(c1cc(F)c(F)c(-c2ccc(-c3cscn3)nc2F)c1)N1CCSCC1,YAGKSVWZXBQWEH-UHFFFAOYSA-N
rxn:4:198142:222811,CC(C)(C)OC(=O)Nc1cc(-c2ccc(Cl)nc2F)cc(Cl)n1,ZBUQJIWAAKBFRI-UHFFFAOYSA-N
rxn:4:198164:222803,Fc1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(Cl)n1,WSJJCQJJIDFSRC-UHFFFAOYSA-N
rxn:4:198430:222803,FC(F)(F)c1cc(-c2cc(Cl)cc3ncoc23)ccc1C1CCNC1,XVUGWWPXTLQYBP-UHFFFAOYSA-N
rxn:4:198521:222803,FC(F)(F)c1cc(-c2cc3[nH]ccc3cc2Cl)ccc1C1CCNC1,JMTIILUBKDPKJY-UHFFFAOYSA-N
rxn:4:202969:224013,NOCc1ccc([N+](=O)[O-])cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,SRUDGKMJSQDKRA-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:4:205408:224013,COc1ncc([N+](=O)[O-])c(C)c1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,FXEIFRBTPARRHU-UHFFFAOYSA-N
rxn:4:205669:226155,CC(=O)c1cc(-c2cnc(OC3CCOC3)nc2)cc(C2CC2)c1,SEXGQAVQHAICAU-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:4:206005:226132,Cc1cc(C2(C#N)CC2)ccc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1Cl,CEEGGJIJRKHILC-UHFFFAOYSA-N
rxn:4:206048:226155,CC(=O)c1cc(-c2cnc(OC3CCC3)nc2C)cc(C2CC2)c1,URJJVTVOIVQCMI-UHFFFAOYSA-N
rxn:4:209948:224966,N#Cc1cc(-c2ccc(OCC3CCOCC3)cc2)c2[nH]ccc2c1,QRLKSGPNDYYGPJ-UHFFFAOYSA-N
rxn:4:209963:225047,Cc1cc(-c2cc([N+](=O)[O-])cc3cc[nH]c23)cnc1N1CCC(C)CC1,BRJTUJLLXMJPHR-UHFFFAOYSA-N
rxn:4:223040:204249,CCOC(=O)c1cc(-c2ccc(C(=O)NC3CC3)c(F)c2)c2[nH]cnc2c1,WTOHGGSZXGWEHV-UHFFFAOYSA-N
rxn:4:224386:177334,COc1cc(OC)c(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)cc1C(C)=O,DKRLAKXTBBFCEX-UHFFFAOYSA-N
rxn:4:224390:184719,CCOc1cc(C(=O)N(C)OC)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,MLZVXKFEUSYNPG-UHFFFAOYSA-N
rxn:4:225236:185754,Fc1cccc(-c2ncc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)cc2Cl)c1,PZZVECZIDYDWHV-UHFFFAOYSA-N
rxn:4:225314:186275,CCOC(=O)c1cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)cc([N+](=O)[O-])c1C,NLKKCTDCKBYBQC-UHFFFAOYSA-N
rxn:4:228090:185754,CCOCc1cncc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)c1,TYXXGEFKHIQPRA-UHFFFAOYSA-N
rxn:4:228570:185754,FC(F)(F)C(Oc1cncc(-c2cncc(C3CC3)c2)c1)C(F)(F)F,BRJFHHCWVPFTTL-UHFFFAOYSA-N
rxn:4:175670:222405,COc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2OC(F)(F)F)cc1,MDHBQISRZUSRCC-UHFFFAOYSA-N
rxn:4:175957:223385,CCc1cc(-c2cc(C=NO)ccc2Cl)ccc1-c1ccc(C(=O)OC)cc1,ZFHGPKCFCFLZJP-UHFFFAOYSA-N
rxn:4:177966:222405,Cc1cc(OCC2CCC2)ccc1-c1cccc(C2NC(=O)NC2=O)c1,NVISCMDDHBUWJG-UHFFFAOYSA-N
rxn:4:178145:222405,COc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)c(OC)c2)cc1,JQYCOOQYSADCCD-UHFFFAOYSA-N
rxn:4:178191:222405,COC(=O)c1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)c(C)c2)cc1,JRYITNTUMBHUSC-UHFFFAOYSA-N
rxn:4:178198:222404,COC(=O)c1ccc(-c2ccc(-c3ccc(C4NC(=O)NC4=O)cc3)cc2C)cc1,OSFBFLCDVOLFNG-UHFFFAOYSA-N
rxn:4:178260:222405,CCc1cc(-c2cccc(C3NC(=O)NC3=O)c2)ccc1-c1ccc(OC)cc1,RMXHGQWIFGITET-UHFFFAOYSA-N
rxn:4:178476:222405,O=C1NC(=O)C(c2cccc(-c3ccc4cc(OC(=O)C5CC5)ccc4c3)c2)N1,YULITQWNRWUEDW-UHFFFAOYSA-N
rxn:4:180358:222405,COc1cc(-c2ccc(C)cc2)ccc1-c1cccc(C2NC(=O)NC2=O)c1,MVAGIFQEFXREAI-UHFFFAOYSA-N
rxn:4:180528:222538,c1cc(-c2cc(C3CCCC3)nc(C3CCNCC3)c2)ccc1OC1CCC2(CC1)OCCO2,DQEMORHZMXUXSV-UHFFFAOYSA-N
rxn:4:182101:222405,Cc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)c(C)c2C)cc1,HNPGAIRPJQWXNO-UHFFFAOYSA-N
rxn:4:183570:224331,CCOC(=O)Cc1cc(C#N)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(OC)c1,UVPFDSLBGHINNW-UHFFFAOYSA-N
rxn:4:184305:224013,COC(=O)COc1c(F)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(F)c1[N+](=O)[O-],YUIZXYDZQWYFAM-UHFFFAOYSA-N
rxn:4:184399:225835,COC(=O)Cc1cc(C(F)F)c(-c2cnc(-c3ccc(F)cc3)nc2)cc1C#N,LNPGYMHGSWAWTJ-UHFFFAOYSA-N
rxn:4:189846:224014,O=C(CN1C(=O)CCCC1=O)c1ccc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)cc1,ZFMQUUKICPIPCR-UHFFFAOYSA-N
rxn:4:190261:224390,COc1cc(OC2CCN(C)CC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,QUCQQSFUUWIGMC-UHFFFAOYSA-N
rxn:4:191942:224013,Cc1cc(C(=O)C(F)(F)F)ncc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,MWQHOYLDUMUONQ-UHFFFAOYSA-N
rxn:4:193258:226815,O=C(c1ccc(-c2cnc(-c3ccsc3)nc2Cl)c(F)c1)N1CCOCC1,WQICPHNRTNFCHQ-UHFFFAOYSA-N
rxn:4:195975:222511,O=C(NC1CCCCC1)c1cc(-c2ccc(-c3cscn3)cc2F)cc([N+](=O)[O-])c1,MQLLYFNHZUDBQG-UHFFFAOYSA-N
rxn:4:196951:224013,CN1CCCC1c1cccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,WAXYNHUHMWCOAG-UHFFFAOYSA-N
rxn:4:198400:222803,FC(F)(F)c1cc(-c2ccc3oc(Cl)nc3c2)ccc1C1CCNC1,XTYFXBZVVNNIJP-UHFFFAOYSA-N
rxn:4:198426:222803,FC(F)(F)c1cc(-c2cnc(Cl)c3sccc23)ccc1C1CCNC1,OUZGOFXVNFEBEG-UHFFFAOYSA-N
rxn:4:198428:222803,FC(F)(F)c1cc(-c2ccc3sc(Cl)nc3c2)ccc1C1CCNC1,QJRMRTNEXAZIMM-UHFFFAOYSA-N
rxn:4:204989:226155,CC(=O)c1cc(-c2cc(C#N)c(F)c(C#N)c2)cc(C2CC2)c1,BRUMQXAMEJSSPC-UHFFFAOYSA-N
rxn:4:205660:226603,COC(=O)c1cc(F)c(C)c(-c2cnc(OC3CCSC3)nc2)c1,DOPHJLBABSKBBX-UHFFFAOYSA-N
rxn:4:207049:224859,Cc1cc(CN2CCN(C)CC2)cc(-c2ccc3c(c2)C(=O)c2ccccc2-3)c1,TZRKWWUPPYBULQ-UHFFFAOYSA-N
rxn:4:209963:225199,O=[N+]([O-])c1cc(-c2cc(F)c(OC3CCCC3)c(F)c2)c2[nH]ccc2c1,HCKHKNBINAQITN-UHFFFAOYSA-N
rxn:4:210326:224848,CC[C@H]1CC[C@H](c2ccc(-c3cc(C#N)c4cc(C)[nH]c4c3)cc2)CC1,FCNXGNYNMZNEDS-IYARVYRRSA-N
rxn:4:221986:222700,CCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(-c3ccc(C(F)(F)F)cc3C3CCCNC3)cc2)CC1,PYHVDRHRQPAQFR-UHFFFAOYSA-N
rxn:4:224390:191957,O=[N+]([O-])c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(S(F)(F)(F)(F)F)c1,NSABERQGYYPBNT-UHFFFAOYSA-N
rxn:4:225314:184370,CCOC(=O)Cc1cc(F)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c(C#N)c1,UPROJKDQXHXYMC-UHFFFAOYSA-N
rxn:4:175844:222405,COC(=O)c1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)c(OC)c2)cc1,LZSRRVVQQRBXGN-UHFFFAOYSA-N
rxn:4:178064:222404,CCOc1ccc(-c2ccc(-c3ccc(C4NC(=O)NC4=O)cc3)cc2)c(F)c1F,IZNJHWSIVGXQPS-UHFFFAOYSA-N
rxn:4:180170:222405,COc1ccc(-c2c(F)cc(-c3cccc(C4NC(=O)NC4=O)c3)cc2F)cc1,UNBSHRHGFHREQA-UHFFFAOYSA-N
rxn:4:180339:222405,Cc1cc(OC2CCCC2)ccc1-c1cccc(C2NC(=O)NC2=O)c1,XRJCHUFSHFODSC-UHFFFAOYSA-N
rxn:4:181995:222405,Cc1cc(-c2cccc(C3NC(=O)NC3=O)c2)ccc1-c1cccc(F)c1F,CJHHBPKHMAHSLL-UHFFFAOYSA-N
rxn:4:182011:222405,O=C1NC(=O)C(c2cccc(-c3ccc(C4CCOCC4)cc3Cl)c2)N1,QLTHRNMGOXYLEH-UHFFFAOYSA-N
rxn:4:182080:222405,Cc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)c(C)c2F)cc1,WFKLYXAJLIPNEO-UHFFFAOYSA-N
rxn:4:182099:222405,Cc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2C)c(C)c1,MMOPZTXGTIUZNC-UHFFFAOYSA-N
rxn:4:184407:225839,COC(=O)Cc1cc(-c2cnc(-c3cccc(F)c3)nc2)c(C#N)cc1C(F)F,QHBIJXOPVYHBSL-UHFFFAOYSA-N
rxn:4:184607:225315,COc1cc(C(=O)C[N+](=O)[O-])cc(-c2cnc(-c3ccccc3F)nc2Cl)c1OC,AXLQQIOCOGUDFA-UHFFFAOYSA-N
rxn:4:185749:225650,Cc1ccccc1-c1ncc(-c2cc(OC(C(F)(F)F)C(F)(F)F)ccn2)cn1,RHZZFBMVCCVLAT-UHFFFAOYSA-N
rxn:4:185749:225668,Fc1ccnc(-c2cccc(-c3cc(OC(C(F)(F)F)C(F)(F)F)ccn3)c2)c1,VETWSWPBZALTMT-UHFFFAOYSA-N
rxn:4:185754:223413,FC(F)(F)C(Oc1cncc(-c2cncc3[nH]ccc23)c1)C(F)(F)F,SYUHWAKBWSIKPX-UHFFFAOYSA-N
rxn:4:185754:228033,Cn1cnc2ccc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)cc21,ICGMXWHMAFRYAE-UHFFFAOYSA-N
rxn:4:185754:228685,COCc1cncc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)c1,ABXSGCNMUSZCDX-UHFFFAOYSA-N
rxn:4:186545:226818,O=C(ON1C(=O)CCC1=O)c1cc(-c2cnc(-c3nccs3)cc2F)c(C(F)(F)F)cc1F,RFXUDCFTTPBIQM-UHFFFAOYSA-N
rxn:4:186610:225835,CN(Cc1ccc(F)c(-c2cnc(-c3ccc(F)cc3)nc2)c1)C(=O)C1CC1,NDMHTLKHGPUSLN-UHFFFAOYSA-N
rxn:4:189731:226816,O=C(c1cc(-c2cnc(-c3ccoc3)nc2Cl)cc(C(F)(F)F)c1)N1CCCC1,FVKBKQYHESQFBF-UHFFFAOYSA-N
rxn:4:189838:226815,COc1c(F)cc(C(=O)N2CCCC2)cc1-c1cnc(-c2ccsc2)nc1Cl,UKMQZZXYBWFVCN-UHFFFAOYSA-N
rxn:4:193285:226833,O=C(c1cc(F)c(F)c(-c2ccc(OCC(F)(F)F)nc2)c1)N1CCOCC1,GXGXXXSYFIYQKJ-UHFFFAOYSA-N
rxn:4:193494:226814,O=C(c1cc(Cl)c(-c2cnc(-c3ccco3)nc2Cl)cc1F)N1CCCCC1,LVZPICBSDFDCKZ-UHFFFAOYSA-N
rxn:4:194535:226814,Cc1cc(-c2cnc(-c3ccco3)nc2Cl)ccc1C(=O)N1CC2CC2C1,HDBHOXULSPBBLN-UHFFFAOYSA-N
rxn:4:195110:222511,O=C(NC1CCCCC1)c1cc(-c2nccc(C(F)F)c2Cl)cc([N+](=O)[O-])c1,QWNARAIKRTXVOQ-UHFFFAOYSA-N
rxn:4:198144:222803,Fc1cnc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(Cl)c1,OEJSTGXLELHLCT-UHFFFAOYSA-N
rxn:4:198546:222803,Fc1cc(Cl)c2[nH]ccc2c1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,ISGWPFUFFSYJJT-UHFFFAOYSA-N
rxn:4:203240:226134,Cc1c(-c2cnc(-c3ccccc3OC(F)(F)F)cn2)cc(C#N)cc1C1CC1,YQPWSYRQPRDJJY-UHFFFAOYSA-N
rxn:4:203434:223002,COc1cc(-c2nc(C(F)(F)F)c[nH]2)ccc1-c1ccc(C2CCNCC2)cc1F,GJAYTZJNHKCHSC-UHFFFAOYSA-N
rxn:4:205173:224012,COc1cc([N+](=O)[O-])cnc1-c1cnc(-c2ccccc2C(F)(F)F)nc1Cl,YTNUUSRDNIFUSG-UHFFFAOYSA-N
rxn:4:205660:226336,N#Cc1cc(-c2cnc(OC3CCSC3)nc2)c(Cl)cc1C1CC1,ONDWMXJPSRIVPK-UHFFFAOYSA-N
rxn:4:209963:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cc([N+](=O)[O-])cc4cc[nH]c34)cc2)CC1,YPTMQALEIUWRLM-QAQDUYKDSA-N
rxn:4:211756:222803,FC(F)(F)c1cc(-c2cnc3nc(Cl)ccc3c2)ccc1C1CCNC1,ZAMNHLLAWFUYLC-UHFFFAOYSA-N
rxn:4:219238:224083,N#Cc1ccc(COc2ccc(-c3cnc(OC4CCN(C(=O)c5ccno5)C4)nc3)cc2)cc1,OCGXEHNFYDYVKD-UHFFFAOYSA-N
rxn:4:226132:203242,Cc1cc(C2(C#N)CC2)ccc1-c1cnc(-c2ccc(OC(F)(F)F)cc2)cn1,YMSUFROLYKZIGW-UHFFFAOYSA-N
rxn:4:226880:188744,COc1cc(-c2cc(F)c(F)c(C(F)(F)F)c2)ccc1C=C[N+](=O)[O-],BOPNDGJGSGODDK-UHFFFAOYSA-N
rxn:4:178077:222404,COc1cc(-c2ccc(C(F)(F)F)cc2)ccc1-c1ccc(C2NC(=O)NC2=O)cc1,OKYRCFWGZVSNHB-UHFFFAOYSA-N
rxn:4:178302:222405,O=C1NC(=O)C(c2cccc(-c3ccc(C(=O)c4cccc(C5OCCO5)c4)cc3F)c2)N1,CJWYEVNROWJOSO-UHFFFAOYSA-N
rxn:4:180300:222405,CCc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)c(F)c2)cc1,MPGGNCMVNLRHPB-UHFFFAOYSA-N
rxn:4:182071:222405,Cc1cc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)cc(C)c1F,TYOFQEGEZVZJOA-UHFFFAOYSA-N
rxn:4:182073:222405,Cc1cc(F)ccc1-c1ccc(-c2cccc(C3NC(=O)NC3=O)c2)cc1C,HQDCIHXUHHOINR-UHFFFAOYSA-N
rxn:4:182075:222405,Cc1cc(F)ccc1-c1ccc(-c2cccc(C3NC(=O)NC3=O)c2)c(C)c1,VFAGAGWOTLQZOO-UHFFFAOYSA-N
rxn:4:182097:222405,Cc1ccc(-c2cc(C)c(-c3cccc(C4NC(=O)NC4=O)c3)cc2C)cc1,NFWMSILHBBOSEX-UHFFFAOYSA-N
rxn:4:186479:225835,Fc1ccc(-c2ncc(-c3cc(CN4CCC4)cc(OC(F)(F)F)c3)cn2)cc1,CFQXHSYXCRNHOA-UHFFFAOYSA-N
rxn:4:186599:225314,COC(=O)C(c1ccc(F)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N(C)C,HKOBJEVCVXRYHB-UHFFFAOYSA-N
rxn:4:188773:224331,COC(=O)c1cc(C)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C#N,XLAKICBGAGVJHX-UHFFFAOYSA-N
rxn:4:189813:226822,COc1cc(C(=O)N2CCCC2)cc(-c2cnc(-c3cccs3)nc2Cl)c1,UKPOTYPCFUMXQW-UHFFFAOYSA-N
rxn:4:190773:224390,COCCN1CCc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2C1,PNRYQQHONNIJDZ-UHFFFAOYSA-N
rxn:4:190897:225314,CSC1CC2CCC(C1)N2C(=O)c1ccc(-c2cnc(-c3ccc(F)cc3)nc2Cl)o1,IOUIZYPHKWVSDO-UHFFFAOYSA-N
rxn:4:192312:226155,CC(=O)c1cc(-c2ccc(OC3CCC3)nc2)cc(C2CC2)c1,WMNHLCCHVQWPMK-UHFFFAOYSA-N
rxn:4:192746:225314,Fc1ccc(-c2ncc(-c3ccc(CN4CCC(F)(F)C4)o3)c(Cl)n2)cc1,QXTJWCKNHMLEOI-UHFFFAOYSA-N
rxn:4:192995:224390,CC(C)(C)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1,ZDXGWFBGTXSAOT-UHFFFAOYSA-N
rxn:4:193899:225835,Cc1cc(CN2CCOC(C)C2)cc(-c2cnc(-c3ccc(F)cc3)nc2)c1,FXAOMYSUDSRDHH-UHFFFAOYSA-N
rxn:4:198130:222803,Fc1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)nc1,FZVCOUKZDCHGBG-UHFFFAOYSA-N
rxn:4:198826:222511,O=C(NC1CCCCC1)c1cc(-c2cnc3c(F)c(F)ccc3c2)cc([N+](=O)[O-])c1,YYPIDOOBJYZPTQ-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:4:205022:226155,CC(=O)c1cc(-c2cc(C#N)cc([N+](=O)[O-])c2)cc(C2CC2)c1,DLWZPKMPDIFRPW-UHFFFAOYSA-N
rxn:4:205409:226155,COc1nc(C)c([N+](=O)[O-])cc1-c1cc(C(C)=O)cc(C2CC2)c1,GSMJXVMYZYKBBY-UHFFFAOYSA-N
rxn:4:208451:226134,Cc1nc(Cl)c(-c2cc(C#N)cc(C3CC3)c2C)cc1[N+](=O)[O-],RXHMWXPAQPZSOO-UHFFFAOYSA-N
rxn:4:209963:225638,CC1CCN(c2ccc(-c3cc([N+](=O)[O-])cc4cc[nH]c34)cn2)CC1,PHTIDPZORYLFGP-UHFFFAOYSA-N
rxn:4:209969:225684,Cc1nc(C2CCOCC2)ccc1-c1cc([N+](=O)[O-])cc2[nH]ccc12,BNQVNMNUYHNUPQ-UHFFFAOYSA-N
rxn:4:211333:222803,FC(F)(F)c1cc(-c2ccc3nc(Cl)sc3n2)ccc1C1CCNC1,BZBZJOJCFZTSRD-UHFFFAOYSA-N
rxn:4:214062:224038,CCN1CCN(Cc2ccc(-c3ccc4c(c3)C(C)(C)c3cc(Cl)ccc3-4)cc2N2CCOCC2)CC1,MZCDAQDWNYRERH-UHFFFAOYSA-N
rxn:4:222389:174001,Cc1cc(OCCCC(F)(F)F)ccc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,LOEBOBXGVQXLRC-UHFFFAOYSA-N
rxn:4:225316:186275,CCOC(=O)c1cc(-c2cnc(-c3cccc(F)c3)nc2Cl)cc([N+](=O)[O-])c1C,YOUXHFGWDVMIDK-UHFFFAOYSA-N
rxn:4:225316:186278,CN(C)C(=O)c1cc(OC(F)F)cc(-c2cnc(-c3cccc(F)c3)nc2Cl)c1,RCJRVXGIRDEPEA-UHFFFAOYSA-N
rxn:4:226134:202856,Cc1c(-c2cnc(OCC(F)(F)F)cn2)cc(C#N)cc1C1CC1,HWKYHBFGHDWPLW-UHFFFAOYSA-N
rxn:4:174415:222405,CCc1cc(OCc2ccc(OC)cc2)ccc1-c1cccc(C2NC(=O)NC2=O)c1,QCKRXYNHNNNJQK-UHFFFAOYSA-N
rxn:4:181877:222405,O=C1NC(=O)C(c2cccc(-c3ccc(C4OCCCO4)cc3)c2)N1,PJDWEIJTLJJZOZ-UHFFFAOYSA-N
rxn:4:181996:222405,Cc1cc(-c2cccc(C3NC(=O)NC3=O)c2)c(F)cc1-c1ccc(F)cc1,HEQYVLFYOVZHKP-UHFFFAOYSA-N
rxn:4:182015:222405,O=C1NC(=O)C(c2cccc(-c3ccc(C4CCOCC4)cc3F)c2)N1,KMJSXYRIKGRRPV-UHFFFAOYSA-N
rxn:4:182044:222405,CC1(C)CCC1c1ccc(-c2cccc(C3NC(=O)NC3=O)c2)cc1,ZSSNZLIMEGFGNL-UHFFFAOYSA-N
rxn:4:182083:222400,O=C(Nc1nnn[nH]1)c1ccc(-c2ccc([C@H]3[C@@H](F)[C@@H](F)C[C@@H](F)[C@H]3F)cc2)cc1,ZXWDVIYZFGCHSO-PECIQYQJSA-N
rxn:4:184401:224390,COC(=O)Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C#N)c1C(F)F,SYAAYJUSNUFQEW-UHFFFAOYSA-N
rxn:4:184649:225835,CCOC(=O)Cc1cc(C)c(-c2cnc(-c3ccc(F)cc3)nc2)c(C#N)c1,MMWBMRUKQMCXAW-UHFFFAOYSA-N
rxn:4:185817:224013,COC(=O)Cc1cc(F)c(C#N)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,LROYNMBYIQBWJG-UHFFFAOYSA-N
rxn:4:186545:224013,O=C(ON1C(=O)CCC1=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(C(F)(F)F)cc1F,MSIPAAVHYZHTKQ-UHFFFAOYSA-N
rxn:4:188744:226525,CCCOc1ccc(-c2ccc(C=C[N+](=O)[O-])c(OC)c2)c(F)c1F,FAESXPVDXMCGBG-UHFFFAOYSA-N
rxn:4:189785:226700,COc1c(-c2ccc(-c3cccs3)nc2F)cc([N+](=O)[O-])cc1C(C)(C)C,UONSKYYTDKGMHU-UHFFFAOYSA-N
rxn:4:189829:226816,COc1c(Cl)cc(C(=O)N2CCCC2)cc1-c1cnc(-c2ccoc2)nc1Cl,XAQRCCJORMZTKG-UHFFFAOYSA-N
rxn:4:196452:222511,O=C(NC1CCCCC1)c1cc(-c2cc(-c3ccc(F)c(F)c3)ccn2)cc([N+](=O)[O-])c1,JLUXLFWTBPGQPI-UHFFFAOYSA-N
rxn:4:198149:222811,CC(C)(C)OC(=O)Nc1cc(-c2cc(F)cnc2Cl)cc(Cl)n1,PEIGWUCDYHKPBV-UHFFFAOYSA-N
rxn:4:198232:222803,Cc1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(Cl)n1,UVKXULFSENOAJN-UHFFFAOYSA-N
rxn:4:198525:222803,FC(F)(F)c1cc(-c2ccc3cc[nH]c3c2Cl)ccc1C1CCNC1,YKCSJWLAVIWQSD-UHFFFAOYSA-N
rxn:4:198645:222803,FC(F)(F)c1cc(-c2cnc3cc(Cl)ccc3c2)ccc1C1CCNC1,WWDIHHMNJRKGEF-UHFFFAOYSA-N
rxn:4:202969:223989,NOCc1ccc([N+](=O)[O-])cc1-c1cncc(-c2ccc(OC(F)(F)F)cc2)c1,GORPTNIWBSYTOO-UHFFFAOYSA-N
rxn:4:203241:222808,CC(C)NC(=O)c1cc(-c2cnc(-c3cccc(OC(F)(F)F)c3)cn2)cc([N+](=O)[O-])c1,QRARXCMGQBRLPD-UHFFFAOYSA-N
rxn:4:204065:224048,CCCOc1ccc(-c2ccc(-c3ccc(C(=O)N4CCC(N(C)C)CC4)cc3C)cc2)cc1,GLHUQDCRBNEIBD-UHFFFAOYSA-N
rxn:4:209963:225217,CC1CCCN(c2cc(F)c(-c3cc([N+](=O)[O-])cc4cc[nH]c34)cn2)C1,UXHWOKYFWUNTFP-UHFFFAOYSA-N
rxn:4:209963:225830,Cc1nc(N2CCCCC2)ncc1-c1cc([N+](=O)[O-])cc2cc[nH]c12,OAACYRWCAOSIGM-UHFFFAOYSA-N
rxn:4:211222:222803,Cc1nc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cnc1Cl,JMSWCGHSEQNYGQ-UHFFFAOYSA-N
rxn:4:211234:222803,Cc1nc(F)nc(F)c1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,YNGMLECMWAUUMQ-UHFFFAOYSA-N
rxn:4:211790:222803,FC(F)(F)c1cc(-c2cncc3c(Cl)nccc23)ccc1C1CCNC1,RKKVSUYKTQJNKN-UHFFFAOYSA-N
rxn:4:224331:201518,CN(C)CCN=Cc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,FYELVEWEGJMOOF-UHFFFAOYSA-N
rxn:4:224390:183209,O=C1CCC2(CC2)c2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc21,LEVLQZRVEYOCSU-UHFFFAOYSA-N
rxn:4:224714:212748,CCCCOc1ccc(-c2cc(CN3CCCCC3)cc(N3CCN(C(=O)OC(C)(C)C)C(C)C3)c2)cc1C(F)(F)F,ZXCQYKWBSNIWDL-UHFFFAOYSA-N
rxn:4:181791:222405,O=C1NC(=O)C(c2cccc(-c3cc(F)c(-c4ccc(F)cc4)cc3F)c2)N1,LGMCKGGCIKRAPP-UHFFFAOYSA-N
rxn:4:181992:222405,Cc1c(-c2cccc(C3NC(=O)NC3=O)c2)ccc(-c2ccc(Cl)cc2)c1F,AYJDCAFTUJMZIJ-UHFFFAOYSA-N
rxn:4:185783:226005,N#Cc1cc(-c2ccc(OCC(F)(F)F)c(F)c2)ccc1OC[C@H]1CO1,UHWRJEBRTWWFFU-CQSZACIVSA-N
rxn:4:186750:226823,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3cncs3)cc2F)c1)N1CCC(F)(F)C1,NHSWORSNKMJCDG-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:4:188744:226897,COc1cc(-c2cnc(OCC(F)(F)F)nc2)ccc1C=C[N+](=O)[O-],BCBJNJAFILGVAY-UHFFFAOYSA-N
rxn:4:189735:226816,O=C(Cc1ccc(-c2cnc(-c3ccoc3)nc2Cl)c(F)c1)N1CCC(F)(F)C1,OTNYGTAEBNTCPJ-UHFFFAOYSA-N
rxn:4:189807:226816,N#Cc1c(OC2CCCCC2)cccc1-c1cnc(-c2ccoc2)nc1Cl,YMPLGUMHPFSRSV-UHFFFAOYSA-N
rxn:4:189865:226822,COc1c(Cl)cc(C(=O)N2CCC(F)(F)C2)cc1-c1cnc(-c2cccs2)nc1Cl,MYHCSMXSUQRCFC-UHFFFAOYSA-N
rxn:4:193285:226699,O=C(c1cc(F)c(F)c(-c2ccc(-c3ccsc3)nc2F)c1)N1CCOCC1,FGJIODIDYJNQFS-UHFFFAOYSA-N
rxn:4:193628:226815,O=C(c1ccc(-c2cnc(-c3ccsc3)nc2Cl)o1)N1CCC2(CC1)CC2(F)F,TYWAOMLJNPZJTQ-UHFFFAOYSA-N
rxn:4:195134:223002,Fc1cc(C2CCNCC2)ccc1-c1cc(C(F)F)ncc1F,KOYFQWKUFRBTJQ-UHFFFAOYSA-N
rxn:4:198143:222787,CC(C)(C)OC(=O)Nc1ccc(-c2ncc(Cl)cc2F)c(Cl)c1,LDVJZQNRMIZEPD-UHFFFAOYSA-N
rxn:4:198155:222803,Fc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)ncc1Cl,OBSAPJGDMJEVRF-UHFFFAOYSA-N
rxn:4:198187:222803,Fc1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(Cl)c1F,JXWZLGRGSKLOPG-UHFFFAOYSA-N
rxn:4:198290:222803,C[n+]1cccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c1,IYJHNOZDMITXBI-UHFFFAOYSA-N
rxn:4:202971:224014,CCOc1ncc([N+](=O)[O-])cc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1Cl,GEAHUUYGCXQAOY-UHFFFAOYSA-N
rxn:4:203242:224258,CC1CCCCN1C(=O)c1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)c(Cl)c1,UOOVZSBELCJXGI-UHFFFAOYSA-N
rxn:4:203612:224013,COC(=O)c1cc(-c2cncnc2)c(C)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,VMBLQFJAMAETEW-UHFFFAOYSA-N
rxn:4:205169:224014,COc1ccc([N+](=O)[O-])nc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1Cl,VAPSOBWFEVSMSF-UHFFFAOYSA-N
rxn:4:205975:225871,O=C1C=CC(=O)N1c1cccc(-c2cc(-c3cccc(C(F)(F)F)c3)ncn2)c1,USKDJXROIOVDBI-UHFFFAOYSA-N
rxn:4:206044:225573,COC(=O)c1cc(-c2cnc(OC3CCCC3)nc2)cc(C2CC2)c1,BFFVDTKGXSVSGT-UHFFFAOYSA-N
rxn:4:208185:222803,FC(F)(F)c1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cn1,DMYJFNRFKVWOBM-UHFFFAOYSA-N
rxn:4:211510:222803,FC(F)(F)c1cc(-c2cc3nc[nH]c3cc2Cl)ccc1C1CCNC1,HJBNODUOEQWLIN-UHFFFAOYSA-N
rxn:4:211604:222803,Fc1c[nH]c2c(-c3ccc(C4CCNC4)c(C(F)(F)F)c3)ccnc12,DPSMVVHJFOFCMA-UHFFFAOYSA-N
rxn:4:211634:222803,Fc1cc2[nH]ccc2nc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,SIMAANWWDDELSL-UHFFFAOYSA-N
rxn:4:211642:222803,Fc1cc2c(Cl)n[nH]c2cc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,WKJIKADJKUIQHJ-UHFFFAOYSA-N
rxn:4:211985:222803,Cc1cnc2cc(-c3ccc(C4CCNC4)c(C(F)(F)F)c3)ccn12,YCVMOSVDSIVRRF-UHFFFAOYSA-N
rxn:4:180424:222405,CC(C)c1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)cc1,CCJMGELLHSIGQR-UHFFFAOYSA-N
rxn:4:181286:222405,CCc1ccc(-c2cccc(C3NC(=O)NC3=O)c2)cc1F,FGPIQGXTXJNOGV-UHFFFAOYSA-N
rxn:4:181794:222405,O=C1NC(=O)C(c2cccc(-c3ccc(-c4cc(F)c(F)c(F)c4)cc3)c2)N1,LKEPXGRPDLPAEJ-UHFFFAOYSA-N
rxn:4:182109:222405,O=C1NC(=O)C(c2cccc(-c3ccc(C4CCC5(CC4)OCCO5)cc3)c2)N1,YYDPRQXRXSMSHX-UHFFFAOYSA-N
rxn:4:183538:225314,CCOC(=O)Cc1cc(C#N)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)cc1C(F)(F)F,FPIGMQGLSXLYBO-UHFFFAOYSA-N
rxn:4:186141:222405,CCCCC#Cc1ccc(-c2cccc(C3NC(=O)NC3=O)c2)cn1,REVGWOGHVHCIOI-UHFFFAOYSA-N
rxn:4:186795:225835,Fc1ccc(-c2ncc(-c3cc(CN4CCCC4)cc(OC(F)(F)F)c3)cn2)cc1,KUCQGXDSGHFUBD-UHFFFAOYSA-N
rxn:4:186879:226815,O=[N+]([O-])c1cc(OCC2CCOCC2)cc(-c2cnc(-c3ccsc3)nc2Cl)c1,JJEROPXRXWKEBL-UHFFFAOYSA-N
rxn:4:187027:225316,O=C(c1cc(OC(F)(F)F)cc(-c2cnc(-c3cccc(F)c3)nc2Cl)c1)N1CCC(F)(F)CC1,DKCLVVGXDNBBBP-UHFFFAOYSA-N
rxn:4:189415:224386,Cc1cc(OC(C)C)c(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)cc1[N+](=O)[O-],MUHIABKXUWRKHX-UHFFFAOYSA-N
rxn:4:192799:223130,OC1CN(Cc2ccc(-c3ccc(-c4cccc(C(F)(F)F)c4)cn3)cc2)C1,FGMLVWKSCNOMSV-UHFFFAOYSA-N
rxn:4:192812:225456,CN1CCC(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)CC1,CWGIGZDKLWXWNK-UHFFFAOYSA-N
rxn:4:192817:223979,O=C(c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1)N1CCCCC1,HDWBMXVFNGPSII-UHFFFAOYSA-N
rxn:4:193271:224331,O=C(c1cc(F)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F)N1CCOCC1,UWMAHGZMWPIFAS-UHFFFAOYSA-N
rxn:4:203248:226155,CC(=O)c1cc(-c2cnc(Oc3cccc(C(F)(F)F)c3)nc2)cc(C2CC2)c1,VJJKTJOJUPZPGT-UHFFFAOYSA-N
rxn:4:203790:224013,O=C(c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)ccc1Cl)N1CC(N2C(=O)CCC2=O)C1,FBNPWNPFUMKFBY-UHFFFAOYSA-N
rxn:4:205264:224390,Cc1cc([N+](=O)[O-])cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1C#N,BNCNOCOLMWNUNX-UHFFFAOYSA-N
rxn:4:206436:225314,O=C(c1cnc(Cl)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCOCC1,XEGPDDCWNXSTRR-UHFFFAOYSA-N
rxn:4:208667:224683,O=C(c1cc(F)cc(-c2cnc(-c3ccoc3)nc2Cl)c1)N1CCCCC1,QWOJCJRVNSNNAU-UHFFFAOYSA-N
rxn:4:209963:225879,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)cc2F)c2[nH]ccc2c1,ZDMFACDMVKSZCI-UHFFFAOYSA-N
rxn:4:211335:222803,FC(F)(F)c1cc(-c2cnc3nc(Cl)sc3c2)ccc1C1CCNC1,UZEXTMCFMRNFFJ-UHFFFAOYSA-N
rxn:4:211342:222803,Fc1cc2nsnc2cc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,WKWFVJQOMIFIBY-UHFFFAOYSA-N
rxn:4:211434:222803,FC(F)(F)c1cc(-c2c[nH]c3c(Cl)nccc23)ccc1C1CCNC1,IUWOEUNPCTYKER-UHFFFAOYSA-N
rxn:4:211461:222803,FC(F)(F)c1cc(-c2cnc3c(Cl)c[nH]c3c2)ccc1C1CCNC1,LVRMELLCNQICGG-UHFFFAOYSA-N
rxn:4:211526:222803,FC(F)(F)c1cc(-c2ccc(Cl)c3ccnn23)ccc1C1CCNC1,WOSHYLGUKPMHKF-UHFFFAOYSA-N
rxn:4:211577:222803,Fc1c[nH]c2c(-c3ccc(C4CCNC4)c(C(F)(F)F)c3)cncc12,QEFVFGHDLBSFKL-UHFFFAOYSA-N
rxn:4:211578:222803,Fc1c[nH]c2cc(-c3ccc(C4CCNC4)c(C(F)(F)F)c3)cnc12,JQFDKDREVMWTMU-UHFFFAOYSA-N
rxn:4:211586:222803,Fc1nccc2c(-c3ccc(C4CCNC4)c(C(F)(F)F)c3)c[nH]c12,BMBCWCHBBDCVTP-UHFFFAOYSA-N
rxn:4:211691:222803,Cc1nc2cc(-c3ccc(C4CCNC4)c(C(F)(F)F)c3)cnc2o1,DAALFCCWIBHJFW-UHFFFAOYSA-N
rxn:4:212843:226886,CN1CCN(c2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3)c3c2C[C@H](N(Cc2ccccc2)Cc2ccccc2)CC3)CC1,DSENCANHUYICCX-MUUNZHRXSA-N
rxn:4:225067:186275,CCOC(=O)c1cc(-c2cncc(-c3ccc(F)cc3C)c2)cc([N+](=O)[O-])c1C,LYGVALRTVLHELO-UHFFFAOYSA-N
rxn:4:175942:222405,CCCCc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2F)cc1,QFUPRAQOJYWXKN-UHFFFAOYSA-N
rxn:4:181797:222405,O=C1NC(=O)C(c2cccc(-c3c(F)cc(-c4ccc(F)cc4)cc3F)c2)N1,CELUXAKKOXPUOI-UHFFFAOYSA-N
rxn:4:186275:225315,CCOC(=O)c1cc(-c2cnc(-c3ccccc3F)nc2Cl)cc([N+](=O)[O-])c1C,GKOQCNFYJSMJCQ-UHFFFAOYSA-N
rxn:4:187023:227632,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3cccs3)nc2)c1)N1CCC(F)(F)CC1,JZXYBCLTCCAUGU-UHFFFAOYSA-N
rxn:4:189663:226816,O=C(c1ccc(-c2cnc(-c3ccoc3)nc2Cl)o1)N1CCC(CF)CC1,VLVFMKZVRMOXEZ-UHFFFAOYSA-N
rxn:4:189735:226822,O=C(Cc1ccc(-c2cnc(-c3cccs3)nc2Cl)c(F)c1)N1CCC(F)(F)C1,SFTHPSJSSVXHHE-UHFFFAOYSA-N
rxn:4:192812:222927,Cc1nc(N2CCCCC2O)ncc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cn1,VLSURPJBNGIYML-UHFFFAOYSA-N
rxn:4:192812:223007,Fc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)cc(C2CCNCC2)c1,RUGPKAIGNIZZBO-UHFFFAOYSA-N
rxn:4:193459:226814,O=C(c1cc(Cl)cc(-c2cnc(-c3ccco3)nc2Cl)c1)N1CCCCC1,NCPTUTCYMACJTO-UHFFFAOYSA-N
rxn:4:194728:224331,FC(F)(F)c1ccc(-c2ccc(-c3ccc4c(c3)CCN(CC3CCOCC3)C4)cn2)cc1,ZQSUPXMCBOZMNA-UHFFFAOYSA-N
rxn:4:194945:223062,N#Cc1cc(Cl)ccc1-c1cnc(C2CCNCC2)cc1F,LHBQHNAHJUGVAM-UHFFFAOYSA-N
rxn:4:195087:223002,O=[N+]([O-])c1ccc(Cl)c(-c2ccc(C3CCNCC3)cc2F)c1,WYEYRBAFBMRAAP-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:4:196760:224013,O=C1CCOC(c2cncc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)c2)C1,HGKZLFJOOPJOLM-UHFFFAOYSA-N
rxn:4:196972:222405,O=C1NC(=O)C(c2cccc(-c3ccc(C4CCCCC4)nc3F)c2)N1,BRDPDOYCOOZBJF-UHFFFAOYSA-N
rxn:4:197933:222405,Cc1cc(-c2cccc(C3NC(=O)NC3=O)c2)ccc1-c1[nH]c2cc(F)c(Cl)cc2c1C,WVPPPQOQJBUGAD-UHFFFAOYSA-N
rxn:4:198156:222811,CC(C)(C)OC(=O)Nc1cc(-c2cc(Cl)c(F)cn2)cc(Cl)n1,IONOKDPSSAXCFY-UHFFFAOYSA-N
rxn:4:198413:222803,FC(F)(F)c1cc(-c2ccc3c(Cl)noc3c2)ccc1C1CCNC1,HIEWJKGVNVYAGC-UHFFFAOYSA-N
rxn:4:201245:225314,COC(=O)c1c(C#N)cc([N+](=O)[O-])cc1-c1cnc(-c2ccc(F)cc2)nc1Cl,AZGRUSJODSVKGY-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:4:205271:224390,N#Cc1ccc(S(N)(=O)=O)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,LHFQWKFWNCVQCR-UHFFFAOYSA-N
rxn:4:205983:222846,N#Cc1ccc(C2CCCNC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nn1,XEZXUWZHQIVSKZ-UHFFFAOYSA-N
rxn:4:206161:226155,CC(=O)c1cc(-c2ccc(C(=O)N3CCCC3)cn2)cc(C2CC2)c1,IYDRAHNCOVZZDU-UHFFFAOYSA-N
rxn:4:209963:225573,COC(=O)c1cc(-c2cc([N+](=O)[O-])cc3cc[nH]c23)cc(C2CC2)c1,ZQORGALJFLOPLR-UHFFFAOYSA-N
rxn:4:211356:222803,FC(F)(F)c1cc(-c2cnn3c2OCC3)ccc1C1CCNC1,ORPBXCDZTYEGAK-UHFFFAOYSA-N
rxn:4:211509:222803,FC(F)(F)c1cc(-c2ccc3[nH]cnc3c2Cl)ccc1C1CCNC1,DDFDKTZNFDXMDN-UHFFFAOYSA-N
rxn:4:212236:222803,Cc1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(Cl)nc2cccnc12,VAWDJQLSPMHTFM-UHFFFAOYSA-N
rxn:4:222389:174315,CCOc1cc(C(=O)OC(C)(C)C)ccc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,XPXRQGIJIXVZJC-UHFFFAOYSA-N
rxn:4:224013:191508,COC(=O)c1cncc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1Cl,QQAXVFOAKQAAQJ-UHFFFAOYSA-N
rxn:4:178338:222405,COC(=O)c1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)c(C)c2C)cc1,RRIUIBKGIMQBSD-UHFFFAOYSA-N
rxn:4:185753:226376,FC(F)(F)C(Oc1ccncc1-c1cnc(-c2ccccc2)nc1)C(F)(F)F,GWRKVQJURBWHQZ-UHFFFAOYSA-N
rxn:4:185754:227424,FC(F)(F)C(Oc1cncc(-c2ccc(-c3ccsc3)nc2)c1)C(F)(F)F,JOAVKNUOFKIUNV-UHFFFAOYSA-N
rxn:4:186123:225648,Cc1ccc(-c2ncc(-c3cc(OC(F)F)cc(C4(C#N)CC4)c3)cn2)cc1,PTTCGKRKIBDBBC-UHFFFAOYSA-N
rxn:4:186742:226814,O=C(c1cc(OC(F)(F)F)cc(-c2cnc(-c3ccco3)nc2Cl)c1)N1CCCC1,KEKVJTHKVAFNMY-UHFFFAOYSA-N
rxn:4:188675:225316,COc1cc(C(F)(F)F)c(-c2cnc(-c3cccc(F)c3)nc2Cl)cc1[N+](=O)[O-],ZTFPLOYSZCQGQL-UHFFFAOYSA-N
rxn:4:189121:225316,N#Cc1cc(-c2cnc(-c3cccc(F)c3)nc2Cl)ccc1O[C@@H]1CCOC1,WWUMUQGBRDRCEX-QGZVFWFLSA-N
rxn:4:189911:224013,Fc1cc(CCN2CCOCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,XLHPLXTWKXPHEJ-UHFFFAOYSA-N
rxn:4:189950:222405,CC(C)Oc1ccc(F)c(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cn2)c1,ZTKCQDUZYYCPPD-UHFFFAOYSA-N
rxn:4:190791:226814,COc1cc(C(=O)N2CC3CC3C2)ccc1-c1cnc(-c2ccco2)nc1Cl,BXJIPKFGYOMTCN-UHFFFAOYSA-N
rxn:4:191269:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(OC(F)F)nc1,VPMIEBWYXOTEFL-UHFFFAOYSA-N
rxn:4:193213:224386,COc1cc(N2CCCC2=O)ccc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1,MBDHMOYYTTXMJQ-UHFFFAOYSA-N
rxn:4:193229:224013,O=C(c1cccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1Cl)N1CCOCC1,YWWZJIDLLCDWAU-UHFFFAOYSA-N
rxn:4:195127:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(F)c(C(F)F)n1,VFZWXKBKOWHNBA-UHFFFAOYSA-N
rxn:4:198154:222811,CC(C)(C)OC(=O)Nc1cc(-c2nccc(Cl)c2F)cc(Cl)n1,LEZDSHFBPDNDJJ-UHFFFAOYSA-N
rxn:4:201324:224013,CON(C)C(=O)c1ccc(C#N)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,WGUASFNSMGUATA-UHFFFAOYSA-N
rxn:4:202306:223597,CCN1CCN(Cc2cc(-c3ccc(OCCN4CCC5(CC4)OCCO5)c(Cl)c3)cc(C(C)(C)C)c2)CC1,ZNBPUTOXHYNZRM-UHFFFAOYSA-N
rxn:4:202969:223002,NOCc1ccc([N+](=O)[O-])cc1-c1ccc(C2CCNCC2)cc1F,VDLNNTINIJBDNC-UHFFFAOYSA-N
rxn:4:205347:226155,CC(=O)c1cc(-c2ccc(C3(C#N)CC3)nc2)cc(C2CC2)c1,KISHWGQHHHKOLH-UHFFFAOYSA-N
rxn:4:205982:226155,CC(=O)c1cc(-c2ccc(-c3ccccc3C(F)(F)F)nn2)cc(C2CC2)c1,KNUFZFJWTFWBRU-UHFFFAOYSA-N
rxn:4:206402:224331,O=C1COCCN1Cc1cncc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,UKNWGQVNIRQYQL-UHFFFAOYSA-N
rxn:4:209963:224702,Cc1c(-c2cc([N+](=O)[O-])cc3cc[nH]c23)cc(F)c(OC2CCCC2)c1F,XNNMEKWZHAXMNP-UHFFFAOYSA-N
rxn:4:209963:225881,O=[N+]([O-])c1cc(-c2ccc(C3CCOCC3)nc2F)c2[nH]ccc2c1,JSXITUQTYYMXIX-UHFFFAOYSA-N
rxn:4:209969:225868,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)c(F)c2)c2cc[nH]c2c1,FWAIOQRZJGJKNU-UHFFFAOYSA-N
rxn:4:209969:225875,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)cc2Cl)c2cc[nH]c2c1,CHARRJPOAFTNJV-UHFFFAOYSA-N
rxn:4:209969:225879,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)cc2F)c2cc[nH]c2c1,HBKXKNUHRIQYHM-UHFFFAOYSA-N
rxn:4:209970:225879,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)cc2F)cc2[nH]ccc12,YZEOFEMAGSKHHA-UHFFFAOYSA-N
rxn:4:222983:205990,OC1CCN(Cc2cccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)c2)C1,WUGZYCFMVLQSOV-UHFFFAOYSA-N
rxn:4:224390:184695,O=C(ON1C(=O)CCC1=O)c1cc(OC(F)(F)F)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,GYOHZRJIQQVXIZ-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:4:180052:222846,N#Cc1ccc(C2CCCNC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cc1,ARKDZLKOLPQGGF-UHFFFAOYSA-N
rxn:4:181218:226572,CC(=O)c1cc(F)cc(-c2cnc(OC3CCCC3)nc2)c1,GBEHGUMOPCPONE-UHFFFAOYSA-N
rxn:4:181938:222405,O=C1NC(=O)C(c2cccc(-c3ccc(C4CCCC4)cc3F)c2)N1,IBFYPSDRIZNSSN-UHFFFAOYSA-N
rxn:4:182172:222405,O=C1NC(=O)C(c2cccc(-c3ccc4cc(C(F)F)ccc4c3)c2)N1,CWIRVKSXLBQQAD-UHFFFAOYSA-N
rxn:4:188092:226133,Cc1c(C#N)cc(C2CC2)cc1-c1cc(OC(F)(F)F)ccc1C#N,AOFQCEDFRZVROC-UHFFFAOYSA-N
rxn:4:188144:224390,O=[N+]([O-])c1ccc(OC(F)F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,KZWHOIQQKIEWED-UHFFFAOYSA-N
rxn:4:189735:226815,O=C(Cc1ccc(-c2cnc(-c3ccsc3)nc2Cl)c(F)c1)N1CCC(F)(F)C1,BUNZBLREPOOBHO-UHFFFAOYSA-N
rxn:4:192812:222850,N#Cc1ccc(C2CCNCC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cn1,OCNPUSNYMGCSTR-UHFFFAOYSA-N
rxn:4:193120:226675,Cc1ccc(C(=O)N2CC(F)(F)C2)cc1-c1cnc(C2CCCC2)nc1Cl,MBVFCTMMXLMRBB-UHFFFAOYSA-N
rxn:4:193190:225316,N#CC1(c2cccc(-c3cnc(-c4cccc(F)c4)nc3Cl)c2)CCOCC1,RQQLRDUOCJNZIR-UHFFFAOYSA-N
rxn:4:193241:226815,O=C(c1ccc(F)c(-c2cnc(-c3ccsc3)nc2Cl)c1)N1CCOCC1,XPYCKCKRUQGNBY-UHFFFAOYSA-N
rxn:4:195015:222511,N#Cc1c(F)c(F)c(F)c(F)c1-c1cc(C(=O)NC2CCCCC2)cc([N+](=O)[O-])c1,DBBNHWIELXWJDL-UHFFFAOYSA-N
rxn:4:195110:223002,Fc1cc(C2CCNCC2)ccc1-c1nccc(C(F)F)c1Cl,ZBVAASWOYRWCPQ-UHFFFAOYSA-N
rxn:4:195965:222511,O=C(NC1CCCCC1)c1cc(-c2cc(Cl)cc(-c3cncs3)c2)cc([N+](=O)[O-])c1,NUTXAELKJIDDHG-UHFFFAOYSA-N
rxn:4:196177:224013,Cc1cc(S(N)(=O)=O)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1F,ZSGWABAFEUWCRY-UHFFFAOYSA-N
rxn:4:198289:222946,Cc1c(Cl)ncc(-c2cnc(N3CCCCC3O)nc2Cl)c1F,SRKJNESSGDQBAL-UHFFFAOYSA-N
rxn:4:198807:222511,O=C(NC1CCCCC1)c1cc(-c2cc(F)c3c(Cl)nccc3c2)cc([N+](=O)[O-])c1,LGGCASGIWHCKMK-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:4:199459:225316,CCOC(=O)Cc1cc(C#N)c(-c2cnc(-c3cccc(F)c3)nc2Cl)cc1[N+](=O)[O-],OVMAQDNQRKEKOE-UHFFFAOYSA-N
rxn:4:200186:224013,COCCN(C)Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)nc1,PZKHORCIMNBVAN-UHFFFAOYSA-N
rxn:4:201804:225316,CN1CCN(C(=O)c2cc(OC(F)F)cc(-c3cnc(-c4cccc(F)c4)nc3Cl)c2)CC1,UFMYLPMHUKYXTE-UHFFFAOYSA-N
rxn:4:203516:224390,CC(C)(C)[S@](=O)/N=C/c1cncc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,MLXQSCSLOXHTEK-MRIFJCGLSA-N
rxn:4:205875:224013,Cc1nc(OC(C)C)ncc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,LEFRKVGEKHWYOE-UHFFFAOYSA-N
rxn:4:208046:225456,CN1CCC(c2ccc(-c3ncc(C#N)cc3Cl)cc2)CC1,CFRNOIKQPBHANM-UHFFFAOYSA-N
rxn:4:209963:225223,CC1CCN(c2cc(F)c(-c3cc([N+](=O)[O-])cc4cc[nH]c34)cn2)CC1,REGDVIONFXVJRV-UHFFFAOYSA-N
rxn:4:209963:225555,CC(C)(C)OC(=O)c1ccc(-c2cc([N+](=O)[O-])cc3cc[nH]c23)cc1,RQBAWPRWUCLECG-UHFFFAOYSA-N
rxn:4:209963:225849,O=[N+]([O-])c1cc(-c2cnc(N3CCCCC3)cc2F)c2[nH]ccc2c1,IPXGJFNRVTXONY-UHFFFAOYSA-N
rxn:4:209963:225884,O=[N+]([O-])c1cc(-c2ccc(C3COCCO3)c(F)c2)c2[nH]ccc2c1,GVIJTMKXOHXNSH-UHFFFAOYSA-N
rxn:4:211219:222803,Cc1nc(Cl)cnc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,VTCPERIDUCRUTR-UHFFFAOYSA-N
rxn:4:211495:222803,FC(F)(F)c1cc(-c2cc3[nH]ncc3cc2Cl)ccc1C1CCNC1,NQZLDESVOCCVLN-UHFFFAOYSA-N
rxn:4:224390:179320,CC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C(F)(F)F)cc1Cl,AFQVJLJVYKJHAI-UHFFFAOYSA-N
rxn:4:175614:222405,COc1cc(OCc2ccc(F)cc2)ccc1-c1cccc(C2NC(=O)NC2=O)c1,OZWNQURDQWWDBU-UHFFFAOYSA-N
rxn:4:177657:222405,O=C1NC(=O)C(c2cccc(-c3ccc(OCc4cccc(F)c4F)cc3Cl)c2)N1,HXYJNDIDEUWHJW-UHFFFAOYSA-N
rxn:4:177658:222405,O=C1NC(=O)C(c2cccc(-c3ccc(OCc4cccc(F)c4F)c(Cl)c3)c2)N1,JENYDFFITCCXQH-UHFFFAOYSA-N
rxn:4:181218:225794,CC(=O)c1cc(F)cc(-c2cnc(OC3CCCCC3)nc2)c1,NYFRZJPBUJMGBA-UHFFFAOYSA-N
rxn:4:182110:222405,Cc1cc(C)c(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2C)c(C)c1,BFMVURPXJKBHSA-UHFFFAOYSA-N
rxn:4:186554:224390,CCN(CC)Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(Cl)c1,NKIKKXAEJBVBDV-UHFFFAOYSA-N
rxn:4:187023:226815,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3ccsc3)nc2Cl)c1)N1CCC(F)(F)CC1,VDZRCULDXOVFCV-UHFFFAOYSA-N
rxn:4:187072:225316,CCOc1cc(C(=O)N2CCOCC2)ccc1-c1cnc(-c2cccc(F)c2)nc1Cl,SZUSZCWGNHCVBR-UHFFFAOYSA-N
rxn:4:189937:226822,COc1cc(C(=O)N2CCOCC2)cc(-c2cnc(-c3cccs3)nc2Cl)c1,FYVLZLCBOQBHIE-UHFFFAOYSA-N
rxn:4:191315:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(OC(F)(F)F)nc1Cl,WYLYVZMXZWLDAV-UHFFFAOYSA-N
rxn:4:193094:225315,O=C(c1cc(Cl)c(-c2cnc(-c3ccccc3F)nc2Cl)cc1F)N1CCCC1,CCSCJJYDESPNRH-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:4:195066:223002,Fc1cc(N=C=S)ccc1-c1ccc(C2CCNCC2)cc1F,CJDAWZQWASRMMB-UHFFFAOYSA-N
rxn:4:195095:222511,O=C(NC1CCCCC1)c1cc(-c2cnc(Cl)c(C(F)F)c2)cc([N+](=O)[O-])c1,DYRLOGMGLCGUFC-UHFFFAOYSA-N
rxn:4:195095:223002,Fc1cc(C2CCNCC2)ccc1-c1cnc(Cl)c(C(F)F)c1,QBEZFVZBNMJNOK-UHFFFAOYSA-N
rxn:4:195140:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(C(F)(F)F)nc1,IHDVVOZBYVHDRT-UHFFFAOYSA-N
rxn:4:195223:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(C(F)(F)F)nc1F,ZBDNZUYTYKEACU-UHFFFAOYSA-N
rxn:4:196438:222511,O=C(NC1CCCCC1)c1cc(-c2ccc(-c3cccnc3)cc2F)cc([N+](=O)[O-])c1,HKIOORHYMIKKLN-UHFFFAOYSA-N
rxn:4:198286:223002,Cc1nc(Cl)c(F)cc1-c1ccc(C2CCNCC2)cc1F,VFMQGRDFLVYBDE-UHFFFAOYSA-N
rxn:4:199477:224390,COc1ccc(C(=O)N(C)CCC#N)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,AWFGFHINZFODFX-UHFFFAOYSA-N
rxn:4:205979:222960,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cc(C2CCNCC2)c1,BAEQBLKQEQLMLG-UHFFFAOYSA-N
rxn:4:206437:226821,O=C(c1cnc(Cl)c(-c2ccc(-c3cscn3)nc2F)c1)N1CCSCC1,CISZOKNMUDIZTQ-UHFFFAOYSA-N
rxn:4:206495:224331,FC(F)(F)c1ccc(-c2ccc(-c3cncc(CN4CCOCC4)c3)cn2)cc1,IKHOZEQTPHGNQI-UHFFFAOYSA-N
rxn:4:209963:225869,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)c(Cl)c2)c2[nH]ccc2c1,HCPLUIAXFOHGER-UHFFFAOYSA-N
rxn:4:209969:225806,O=[N+]([O-])c1cc(-c2cnc(OC3CCCC3)cc2F)c2cc[nH]c2c1,PHPZMFNWRXAGBU-UHFFFAOYSA-N
rxn:4:211491:222803,FC(F)(F)c1cc(-c2nc3[nH]ccc3cc2Cl)ccc1C1CCNC1,XHJJODTYWTYQPJ-UHFFFAOYSA-N
rxn:4:211527:222803,FC(F)(F)c1cc(-c2c[nH]c3cncc(Cl)c23)ccc1C1CCNC1,QJNZPRJXDJJAQB-UHFFFAOYSA-N
rxn:4:211563:222803,Fc1cc2cn[nH]c2cc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,KHWQUANYVMRAGV-UHFFFAOYSA-N
rxn:4:217311:225806,O=[N+]([O-])c1cc(-c2cnc(OC3CCCC3)cc2F)c2[nH]ncc2c1,NUBRCUDEGKFEDM-UHFFFAOYSA-N
rxn:4:223062:191266,Fc1cc(C2CCNCC2)ncc1-c1ccc(OC(F)F)cn1,CDNXSILMMBOGEV-UHFFFAOYSA-N
rxn:4:224390:184574,CCOC(=O)c1c(C#N)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1OC,QPFBEVLOMVCTAN-UHFFFAOYSA-N
rxn:4:224390:184723,CN(C)CCOc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C(F)(F)F)c1,UUSWXPQMKUVTRR-UHFFFAOYSA-N
rxn:4:190202:225314,CN(Cc1ccc(F)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)C1CCOCC1,NAOYJFWOFAGRGY-UHFFFAOYSA-N
rxn:4:191280:223002,Fc1cc(C2CCNCC2)ccc1-c1ncc(OC(F)F)cc1Cl,FZFWGGQVTSFKCM-UHFFFAOYSA-N
rxn:4:191387:223002,N#Cc1cc(C(F)F)ccc1-c1ccc(C2CCNCC2)cc1F,SHVURRQVMLSHDV-UHFFFAOYSA-N
rxn:4:192841:222984,OC1CCN(Cc2ccc(-c3cc(Cl)c(-c4ccc(C(F)(F)F)cc4)cn3)cc2)C1,FZKACZHEZQNLFA-UHFFFAOYSA-N
rxn:4:194527:224013,CCOc1cc2c(cc1-c1cnc(-c3ccc(C(F)(F)F)cc3)nc1Cl)CCC(=O)N2C,IKHHUOAWMIRTCC-UHFFFAOYSA-N
rxn:4:195123:223002,Fc1cc(C2CCNCC2)ccc1-c1nccc(C(F)F)c1F,WYZRCHQXGXXSFV-UHFFFAOYSA-N
rxn:4:195165:223002,O=[N+]([O-])c1c(F)ccc(-c2ccc(C3CCNCC3)cc2F)c1Cl,GHBHBTWSZGYGIM-UHFFFAOYSA-N
rxn:4:195244:222803,FC(F)(F)c1cc(-c2cnc(C(F)(F)F)c(Cl)c2)ccc1C1CCNC1,PEMRAHOELQNTIG-UHFFFAOYSA-N
rxn:4:196170:224013,Cc1cc(Cl)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1S(N)(=O)=O,OLZNTXXMDLLYBQ-UHFFFAOYSA-N
rxn:4:196838:222405,O=C1NC(=O)C(c2cccc(-c3ccc(C4=CCCCC4)cn3)c2)N1,QBFHNITYTPBXMC-UHFFFAOYSA-N
rxn:4:196947:222405,O=C1NC(=O)C(c2cccc(-c3ccc(N4CCCCC4)cc3)c2)N1,MPHXZBFOJPYTHP-UHFFFAOYSA-N
rxn:4:198177:222803,Fc1cnc(F)c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c1,GZMVGPLQHJVKDU-UHFFFAOYSA-N
rxn:4:198187:223002,Fc1cc(C2CCNCC2)ccc1-c1cnc(F)c(F)c1Cl,FZDCJCUIQGZSEV-UHFFFAOYSA-N
rxn:4:202969:224012,NOCc1ccc([N+](=O)[O-])cc1-c1cnc(-c2ccccc2C(F)(F)F)nc1Cl,UCYDMCADEXYWHA-UHFFFAOYSA-N
rxn:4:203284:224331,CN(C)Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1,JWHCSYAJJULBOP-UHFFFAOYSA-N
rxn:4:205264:223037,Cc1cc([N+](=O)[O-])cc(-c2ccc(Cl)c(C(=O)NC3CC3)c2)c1C#N,BURYYCGTZCNOLD-UHFFFAOYSA-N
rxn:4:205980:225871,O=C1C=CC(=O)N1c1cccc(-c2cnc(-c3cccc(C(F)(F)F)c3)cn2)c1,QMRJUZRUSYLAHQ-UHFFFAOYSA-N
rxn:4:209963:225661,Cc1cc(N2CCOCC2)ccc1-c1cc([N+](=O)[O-])cc2cc[nH]c12,OWVLKGZPDWOTLF-UHFFFAOYSA-N
rxn:4:209963:225875,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)cc2Cl)c2[nH]ccc2c1,GNTHRRHKVSKJGG-UHFFFAOYSA-N
rxn:4:209970:225881,O=[N+]([O-])c1cc(-c2ccc(C3CCOCC3)nc2F)cc2[nH]ccc12,SAEQRMDOTLTUHV-UHFFFAOYSA-N
rxn:4:211165:222803,Fc1nc(Cl)ncc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,OERDBLSEPZOAHJ-UHFFFAOYSA-N
rxn:4:211451:222803,FC(F)(F)c1cc(-c2cc(Cl)cc3[nH]cnc23)ccc1C1CCNC1,MDBHLVZXGONGJL-UHFFFAOYSA-N
rxn:4:211498:222803,FC(F)(F)c1cc(-c2ccn3cc(Cl)nc3c2)ccc1C1CCNC1,NOZFEKHNXFXBPU-UHFFFAOYSA-N
rxn:4:211521:222803,FC(F)(F)c1cc(-c2ccc3ccnn3c2Cl)ccc1C1CCNC1,IZWQSMPOYKVKBA-UHFFFAOYSA-N
rxn:4:211536:222803,FC(F)(F)c1cc(-c2cnc3c(Cl)cc[nH]c2-3)ccc1C1CCNC1,GKHZHPKZTDMSEJ-UHFFFAOYSA-N
rxn:4:211608:222803,Fc1ccn2nccc2c1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,AOMZMXDUYCIXHH-UHFFFAOYSA-N
rxn:4:211635:222803,Fc1ccc2ccnn2c1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,AKKAHCKCZZAXDF-UHFFFAOYSA-N
rxn:4:227804:192843,O=[N+]([O-])c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c([N+](=O)[O-])s1,RQSZCOWGWGYWDJ-UHFFFAOYSA-N
rxn:4:174377:222405,CCCCOc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)cc1,HHWHKDYJXZEXPK-UHFFFAOYSA-N
rxn:4:175672:223083,COc1cc(-c2cccc(OC(F)(F)F)c2)ccc1-c1cnc(N2CCC(O)C2)nc1C,APLPXUYGQGZQME-UHFFFAOYSA-N
rxn:4:179722:226572,CC(C)(F)C(=O)c1cc(F)cc(-c2cnc(OC3CCCC3)nc2)c1,IOOBEEKKUCWDMV-UHFFFAOYSA-N
rxn:4:180066:222405,O=C1NC(=O)C(c2cccc(-c3ccc(-c4ccc(F)cc4)cc3C(F)(F)F)c2)N1,FEIGHKKPGPLHEA-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:4:182074:222405,Cc1cc(-c2cccc(C3NC(=O)NC3=O)c2)ccc1-c1cc(F)ccc1C,KUCXVXVIYGFHHW-UHFFFAOYSA-N
rxn:4:186545:225644,Cc1cccc(-c2ncc(-c3cc(C(=O)ON4C(=O)CCC4=O)c(F)cc3C(F)(F)F)cn2)c1,PXRUHCWQLOYODW-UHFFFAOYSA-N
rxn:4:186616:226816,CC(C)(C)OC(=O)c1cc(-c2cnc(-c3ccoc3)nc2Cl)cc([N+](=O)[O-])c1,XNWZNDYAOMWLFL-UHFFFAOYSA-N
rxn:4:194987:223002,N#Cc1c(-c2ccc(C3CCNCC3)cc2F)ccc(F)c1F,XKNWEWCQFLNLRK-UHFFFAOYSA-N
rxn:4:195066:223000,Fc1cc(N=C=S)ccc1-c1ccc(C2CCCNC2)c(F)c1,IJOINEOJTMTBOY-UHFFFAOYSA-N
rxn:4:195074:223005,Fc1c(N=C=S)cccc1-c1ccc(C2CCNCC2)c(Cl)c1,UIAOSWWCAMGDDF-UHFFFAOYSA-N
rxn:4:195163:223002,O=[N+]([O-])c1c(-c2ccc(C3CCNCC3)cc2F)ccc(Cl)c1F,PCKXLKSASBFMPR-UHFFFAOYSA-N
rxn:4:196760:224014,O=C1CCOC(c2cncc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3Cl)c2)C1,FWJNKWGYOWDRFW-UHFFFAOYSA-N
rxn:4:198545:222803,Fc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c2[nH]ccc2c1,JGAAFLGGIPZDQU-UHFFFAOYSA-N
rxn:4:198684:222803,FC(F)(F)c1cc(-c2ccc3ncccc3c2Cl)ccc1C1CCNC1,NIKHVZXNMLOZNN-UHFFFAOYSA-N
rxn:4:200197:224390,COC(=O)CCc1nnc(-c2ccc(F)c(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c2)s1,SKSNGAZFDYPBQO-UHFFFAOYSA-N
rxn:4:201350:225316,CC(C)COc1ncc(-c2cnc(-c3cccc(F)c3)nc2Cl)cc1[N+](=O)[O-],JSMXSJISPKHHEJ-UHFFFAOYSA-N
rxn:4:202969:224353,NOCc1ccc([N+](=O)[O-])cc1-c1c(F)cc(Oc2cccc(F)c2)cc1F,KFTLITFPNUGOCU-UHFFFAOYSA-N
rxn:4:203100:224014,CCCOc1ncc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)c(C)n1,BDRYWOBSEABPAG-UHFFFAOYSA-N
rxn:4:205660:225253,CCOC(=O)c1ccc2ncc(-c3cnc(OC4CCSC4)nc3)cn12,SPOLJORTWWRWIK-UHFFFAOYSA-N
rxn:4:206451:226155,CC(=O)c1cc(-c2cnc(N3CCC(C(F)F)C3)c(F)c2)cc(C2CC2)c1,SJKKFCUXDLSQNU-UHFFFAOYSA-N
rxn:4:208193:222803,C#Cc1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cnn1C,IQOWEYCWFFAZJX-UHFFFAOYSA-N
rxn:4:208227:222803,COc1nc(Cl)cnc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,KKGPALPSDJSOJP-UHFFFAOYSA-N
rxn:4:208231:222803,COc1nc(Cl)ncc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,CGCKVVXEIVYASI-UHFFFAOYSA-N
rxn:4:208232:222803,CSc1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(Cl)n1,MQEQLHFRPPRUKB-UHFFFAOYSA-N
rxn:4:209963:225566,CC1(COc2ccc(-c3cc([N+](=O)[O-])cc4cc[nH]c34)cc2)COC1,RYBLEUNIDPGKQF-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:4:209963:225923,O=[N+]([O-])c1cc(-c2cnc(OC3CCCC3)nc2Cl)c2[nH]ccc2c1,GCRWVAXQRJLWMS-UHFFFAOYSA-N
rxn:4:209969:225870,O=[N+]([O-])c1cc(-c2cc(F)cc(N3CCOCC3)c2)c2cc[nH]c2c1,QYOQJOKVWBXYDZ-UHFFFAOYSA-N
rxn:4:211349:222803,FC(F)(F)c1cc(-c2coc3c(Cl)ncnc23)ccc1C1CCNC1,NSDONNQORHDVAH-UHFFFAOYSA-N
rxn:4:211669:222803,Fc1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cc2[nH]cnc2c1F,DVPRPFBHDXNJMJ-UHFFFAOYSA-N
rxn:4:217311:225884,O=[N+]([O-])c1cc(-c2ccc(C3COCCO3)c(F)c2)c2[nH]ncc2c1,DEALTFIXPRDNPW-UHFFFAOYSA-N
rxn:5:190308:225407:228609,COc1cc(-c2ccc(-c3ccc(C4CCCCCC4)cc3)cc2CCN2CCCC(C)C2)ccc1C,HHRLNZWBGFEPIZ-UHFFFAOYSA-N
rxn:4:178344:222405,CCCC1CCC(c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)OC1,BXSRUEORYPZPMD-UHFFFAOYSA-N
rxn:4:179457:227491,O=C(c1cc(F)cc(-c2cnc(OC3CCC3)nc2)c1)C1CC1,IIZDJVPUJYYCDN-UHFFFAOYSA-N
rxn:4:180151:222405,COc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)cc1F,XRHSJJDYITWUSL-UHFFFAOYSA-N
rxn:4:181523:226323,CC(=O)c1cc(C)cc(-c2ccc(OC3CCCC3)nc2)c1,RRZRWAJNSXRTGN-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:4:185754:228701,FC(F)(F)C(Oc1cncc(-c2cnc(C3CC3)nc2)c1)C(F)(F)F,WJDBCMJLUNIGQH-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:4:195063:222998,Fc1cc(-c2ccc(N=C=S)c(Cl)c2)cc(C2CCCNC2)c1,VVZAVYVZFOEXRH-UHFFFAOYSA-N
rxn:4:195097:222987,Cc1nc(C2CCNCC2)ccc1-c1ccc(C(F)F)nc1Cl,FSIFRSUBWAAMAU-UHFFFAOYSA-N
rxn:4:195110:222985,Cc1nc(C2CCCNC2)ccc1-c1nccc(C(F)F)c1Cl,AOCRMHMSFDVUIH-UHFFFAOYSA-N
rxn:4:195124:223000,Fc1cc(-c2ccc(C(F)F)c(F)n2)ccc1C1CCCNC1,UNUBSCHLOSZZPW-UHFFFAOYSA-N
rxn:4:195125:223000,Fc1cc(-c2cc(C(F)F)cnc2F)ccc1C1CCCNC1,BRIQJPOHHHACHC-UHFFFAOYSA-N
rxn:4:195144:223004,Fc1cc(-c2cnc(C(F)F)c(F)c2)ccc1C1CCNCC1,PUVRIIUVGAZGCG-UHFFFAOYSA-N
rxn:4:195146:222987,Cc1nc(C2CCNCC2)ccc1-c1ccc(N=C=S)c(F)c1Cl,KBGSQIGYKWWBJM-UHFFFAOYSA-N
rxn:4:195312:222803,COc1cncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c1Cl,AJEHGTQMPUCNKK-UHFFFAOYSA-N
rxn:4:195599:223002,Cc1cc(-c2ccc(C3CCNCC3)cc2F)c(Cl)cc1N=C=S,XNIDQHSFQFPGSR-UHFFFAOYSA-N
rxn:4:201247:225314,COC(=O)c1cc([N+](=O)[O-])cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1C#N,WYFMKZUYPRMLDL-UHFFFAOYSA-N
rxn:4:202969:224385,NOCc1ccc([N+](=O)[O-])cc1-c1cnc(-c2ccccc2C(F)(F)F)nc1,YYNKZWCAKKNAEC-UHFFFAOYSA-N
rxn:4:205059:223002,N#Cc1cc(C(F)(F)F)ncc1-c1ccc(C2CCNCC2)cc1F,RWTICYFMXZRKLT-UHFFFAOYSA-N
rxn:4:205618:226155,CC(=O)c1cc(-c2cnc(CC(C)C)nc2Cl)cc(C2CC2)c1,GAJKSKUWMMTBHA-UHFFFAOYSA-N
rxn:4:205646:226155,CC(=O)c1cc(-c2ccc(OC3CCOC3)nn2)cc(C2CC2)c1,KTAFDPDSSFZDKI-UHFFFAOYSA-N
rxn:4:205660:225725,CCOC(=O)c1ccc(C#N)c(-c2cnc(OC3CCSC3)nc2)c1,LFLXRLYQXDSKQC-UHFFFAOYSA-N
rxn:4:208085:222803,N#Cc1cc(F)ncc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,ZYBJCLLYLSEDCR-UHFFFAOYSA-N
rxn:4:211233:222803,Cc1nc(F)ncc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,MCQAFASDSZKJAR-UHFFFAOYSA-N
rxn:4:211331:222803,FC(F)(F)c1cc(-c2cnc3nc(Cl)oc3c2)ccc1C1CCNC1,RBBVQMJRDBHSJC-UHFFFAOYSA-N
rxn:4:211776:222803,FC(F)(F)c1cc(-c2cnc3cc(Cl)ncc3c2)ccc1C1CCNC1,YNRPEXKMBUMBOM-UHFFFAOYSA-N
rxn:4:214078:223725,CCCCCc1ccc(-c2ccc(-c3ccc(CN4CCN(CC)CC4)c(N4CCCCC4)c3)c(F)c2)cc1,BRVIPFZDXBANRZ-UHFFFAOYSA-N
rxn:4:217311:225868,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)c(F)c2)c2[nH]ncc2c1,JVVVRLXKDZPWKH-UHFFFAOYSA-N
rxn:4:217311:225881,O=[N+]([O-])c1cc(-c2ccc(C3CCOCC3)nc2F)c2[nH]ncc2c1,JNOCEFBFQHTXCR-UHFFFAOYSA-N
rxn:4:217340:225881,O=[N+]([O-])c1cc(-c2ccc(C3CCOCC3)nc2F)c2[nH]cnc2c1,HHFUMNBPXVSQDV-UHFFFAOYSA-N
rxn:5:197429:225451:228037,CC(=O)c1c[nH]c2c(-c3ccc(SC4CCCCC4)cc3)ccc(-c3cccc4cn(C)nc34)c12,GKDCOAJTBYAAAV-UHFFFAOYSA-N
rxn:4:178174:222405,CCCc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)cc1,WDAASHXVRUQMHW-UHFFFAOYSA-N
rxn:4:184267:222405,N#Cc1cc(OCCC(F)(F)F)ccc1-c1cccc(C2NC(=O)NC2=O)c1,WCTMTGBQCVFSSX-UHFFFAOYSA-N
rxn:4:186321:225315,CC(C)(C)OC(=O)Oc1cncc(-c2cnc(-c3ccccc3F)nc2Cl)c1,RXODUKHZAQGEIL-UHFFFAOYSA-N
rxn:4:189663:226822,O=C(c1ccc(-c2cnc(-c3cccs3)nc2Cl)o1)N1CCC(CF)CC1,CVPWSGJZZLVGLH-UHFFFAOYSA-N
rxn:4:190791:226815,COc1cc(C(=O)N2CC3CC3C2)ccc1-c1cnc(-c2ccsc2)nc1Cl,VEAQBILEKNAVDT-UHFFFAOYSA-N
rxn:4:192869:226155,CC(=O)c1cc(-c2cnc(OC3CCC3)c(C)c2)cc(C2CC2)c1,SPSZHRCPTNCDIA-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:4:193227:226814,O=C(c1cc(Cl)cc(-c2cnc(-c3ccco3)nc2Cl)c1)N1CCOCC1,TZBYEMRKHPQNEJ-UHFFFAOYSA-N
rxn:4:195032:222803,FCc1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cn1,FKGJSKTXUNKWMD-UHFFFAOYSA-N
rxn:4:195034:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(N=C=S)cc1,KDJIWYRTDBLDBX-UHFFFAOYSA-N
rxn:4:195065:223002,Fc1cc(C2CCNCC2)ccc1-c1cc(N=C=S)ccc1F,RGTPXQUCHXDAEU-UHFFFAOYSA-N
rxn:4:195097:222803,FC(F)c1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(Cl)n1,JFCXLCZDLPKJNE-UHFFFAOYSA-N
rxn:4:195097:223004,Fc1cc(-c2ccc(C(F)F)nc2Cl)ccc1C1CCNCC1,BNZBLHUIFMIJTB-UHFFFAOYSA-N
rxn:4:195104:223000,Fc1cc(-c2cnc(C(F)F)cc2Cl)ccc1C1CCCNC1,SBGCNJQAVRVTPI-UHFFFAOYSA-N
rxn:4:195543:223002,Cc1ccc(-c2ccc(C3CCNCC3)cc2F)cc1[N+](=O)[O-],WHOIXUYONNCUFV-UHFFFAOYSA-N
rxn:4:203017:226155,CC(=O)c1cc(-c2cnc(OCC3CC3)nc2)cc(C2CC2)c1,UUGFTXXUGLCLBN-UHFFFAOYSA-N
rxn:4:205178:224013,COc1c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)ccnc1[N+](=O)[O-],IYXPJRNIGMALQY-UHFFFAOYSA-N
rxn:4:205178:224014,COc1c(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)ccnc1[N+](=O)[O-],DAQVMYLOAYJBES-UHFFFAOYSA-N
rxn:4:205259:226155,CC(=O)c1cc(-c2cc(C#N)c(C)c([N+](=O)[O-])c2)cc(C2CC2)c1,TUGAXZMWZYMHCW-UHFFFAOYSA-N
rxn:4:205264:222687,Cc1cc([N+](=O)[O-])cc(-c2ccc(C(=O)Nc3ccccn3)cc2F)c1C#N,WMBWSFVQPLYPJV-UHFFFAOYSA-N
rxn:4:205660:227028,N#CC1(c2cccc(-c3cnc(OC4CCSC4)nc3)c2)CC1,YAHPRIGODIBGJQ-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:4:208389:225879,Cc1ncc([N+](=O)[O-])cc1-c1ccc(N2CCOCC2)cc1F,IWGNXUTVTJSESM-UHFFFAOYSA-N
rxn:4:209963:225982,O=[N+]([O-])c1cc(-c2cnc(N3CCOCC3)cc2F)c2[nH]ccc2c1,AQZQEZGGYPWKPH-UHFFFAOYSA-N
rxn:4:209963:226025,O=[N+]([O-])c1cc(-c2cnc(OC3CCOC3)nc2Cl)c2[nH]ccc2c1,XNHJXRSICRZMJO-UHFFFAOYSA-N
rxn:4:209970:225320,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)c(F)c2F)cc2[nH]ccc12,KXKMBMKKXYIDFB-UHFFFAOYSA-N
rxn:4:211353:222803,FC(F)(F)c1cc(-c2coc3ncnc(Cl)c23)ccc1C1CCNC1,BVQBAPMQRKDHPR-UHFFFAOYSA-N
rxn:4:211487:222803,FC(F)(F)c1cc(-c2ccn3ccnc3c2Cl)ccc1C1CCNC1,HBALVKOLAKOSPB-UHFFFAOYSA-N
rxn:4:225314:187065,COc1cc(C(=O)N2CCCC2)cc(OC)c1-c1cnc(-c2ccc(F)cc2)nc1Cl,MRVVJKHBNKFRRO-UHFFFAOYSA-N
rxn:5:179406:229070:226323,COC(=O)c1cc(-c2ccc(OC3CCCC3)nc2)c(C)cc1-c1ccc(OC)nc1,HBPYFZTYFYZKDX-UHFFFAOYSA-N
rxn:4:179279:225794,Cc1cc(C(=O)C(F)(F)F)cc(-c2cnc(OC3CCCCC3)nc2)c1,GSYWACKEWYWKRS-UHFFFAOYSA-N
rxn:4:179283:226572,Cc1cc(-c2cnc(OC3CCCC3)nc2)cc(C(=O)C(F)F)c1F,PZVCHYKWLIACGX-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:4:189816:226816,COC(=O)c1cc(-c2cnc(-c3ccoc3)nc2Cl)cc(N2CCCC2)c1,OZRQDNCFQRLPLT-UHFFFAOYSA-N
rxn:4:192847:226155,CC(=O)c1cc(-c2ccc(OC3CCCC3)cn2)cc(C2CC2)c1,JRWOZCBBLOQEPF-UHFFFAOYSA-N
rxn:4:193590:226822,Cc1cc(C(=O)N2CCOCC2)cc(-c2cnc(-c3cccs3)nc2Cl)c1,XJZGGHBHPCVSFI-UHFFFAOYSA-N
rxn:4:195066:222982,O[C@@H]1CCN(Cc2ccc(-c3ccc(N=C=S)cc3F)cc2)C1,JRMPTOKGFJQKTP-MRXNPFEDSA-N
rxn:4:195151:222989,Cc1cc(N2CCNCC2)ccc1-c1ccc(N=C=S)c(F)c1F,SRARXSAQUYUKLY-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:4:195219:222803,Fc1cc(C(F)(F)F)cnc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,XRFVFIBIIADHHA-UHFFFAOYSA-N
rxn:4:196115:224013,Cc1cc([N+](=O)[O-])cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1C,TVXLAZKEOOJXQM-UHFFFAOYSA-N
rxn:4:196141:224013,Cc1c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cccc1S(N)(=O)=O,GKBZJQWSJHSWME-UHFFFAOYSA-N
rxn:4:196457:222511,O=C(NC1CCCCC1)c1cc(-c2ccnc(-c3cc(F)cc(F)c3)c2)cc([N+](=O)[O-])c1,ARDGSZOHFBNHPK-UHFFFAOYSA-N
rxn:4:198190:222803,Fc1cc(F)c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(F)n1,HZAMUVPWLJWWKF-UHFFFAOYSA-N
rxn:4:202930:226155,CCOC(=O)c1cnc(-c2cc(C(C)=O)cc(C3CC3)c2)nc1,BQBGMNKSCDTXDP-UHFFFAOYSA-N
rxn:4:205183:224012,COc1ncc([N+](=O)[O-])c(Cl)c1-c1cnc(-c2ccccc2C(F)(F)F)nc1Cl,ZAXMLISMFIZOOQ-UHFFFAOYSA-N
rxn:4:205264:222689,Cc1cc([N+](=O)[O-])cc(-c2ccc(C(=O)Nc3ccc(Cl)cn3)cc2)c1C#N,VCKJEFZUJKVKIW-UHFFFAOYSA-N
rxn:4:205264:223049,Cc1cc([N+](=O)[O-])cc(-c2ccc(C(=O)NC3CC3)cc2F)c1C#N,KRAKBCFJEKUHAI-UHFFFAOYSA-N
rxn:4:205264:223382,Cc1cc([N+](=O)[O-])cc(-c2cnc(NC3CC3)nc2)c1C#N,PAZKPXOAYHAOQL-UHFFFAOYSA-N
rxn:4:206437:225314,O=C(c1cnc(Cl)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCSCC1,SAKYIAHDTHJKNP-UHFFFAOYSA-N
rxn:4:206501:228021,CC(=O)c1cc(C)cc(-c2cnc(OC3CCCC3)nc2C)c1,WEMRMKMITVDYHA-UHFFFAOYSA-N
rxn:4:208592:222803,FC(F)(F)c1cc(-c2ccc(C3CC3(F)F)nn2)ccc1C1CCNC1,DECFJXQYCXRZCR-UHFFFAOYSA-N
rxn:4:209960:225945,O=C1C=c2cc([N+](=O)[O-])c(-c3ccc(C#CC(F)(F)F)c(F)c3)cc2=N1,JIMQYORAJFRHIV-UHFFFAOYSA-N
rxn:4:209962:225879,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)cc2F)cc2cc[nH]c12,QXBFNPOGXKZQPU-UHFFFAOYSA-N
rxn:4:209963:225872,O=[N+]([O-])c1cc(-c2cc(F)c(F)c(N3CCCC3)c2)c2[nH]ccc2c1,CZQFSOFXTBHMPH-UHFFFAOYSA-N
rxn:4:209969:225884,O=[N+]([O-])c1cc(-c2ccc(C3COCCO3)c(F)c2)c2cc[nH]c2c1,FSIXWSPPXCDFTJ-UHFFFAOYSA-N
rxn:4:209970:225806,O=[N+]([O-])c1cc(-c2cnc(OC3CCCC3)cc2F)cc2[nH]ccc12,LVQJUFOSGULWQA-UHFFFAOYSA-N
rxn:4:211462:222803,FC(F)(F)c1cc(-c2ccc3c(Cl)c[nH]c3n2)ccc1C1CCNC1,IIKRWSQLABJBLA-UHFFFAOYSA-N
rxn:4:211771:222803,FC(F)(F)c1cc(-c2cnc3cc(Cl)ccc3n2)ccc1C1CCNC1,WEZITWDGEJTWKL-UHFFFAOYSA-N
rxn:4:217311:225674,O=[N+]([O-])c1cc(-c2cnc(C3CCCCC3)cc2F)c2[nH]ncc2c1,ATXYXEPTUVSDNN-UHFFFAOYSA-N
rxn:4:217311:225869,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)c(Cl)c2)c2[nH]ncc2c1,XNOVKXHPNOLFTF-UHFFFAOYSA-N
rxn:4:217545:225884,Cc1c([N+](=O)[O-])cc(-c2ccc(C3COCCO3)c(F)c2)c2[nH]ncc12,YGTWMEKKQBLALV-UHFFFAOYSA-N
rxn:5:178844:225658:227426,COC(=O)c1cc(-c2ccc(-c3ccc(F)cc3)nc2)cc(-c2ccc(C3CCCO3)nc2)c1,YZWOUEASRVNDKO-UHFFFAOYSA-N
rxn:4:175943:222404,CCCCc1ccc(-c2ccc(-c3ccc(C4NC(=O)NC4=O)cc3)cc2)c(F)c1,BLCNKBJCMWVSOB-UHFFFAOYSA-N
rxn:4:181218:225555,CC(=O)c1cc(F)cc(-c2ccc(C(=O)OC(C)(C)C)cc2)c1,JHBCKTPKJTULMO-UHFFFAOYSA-N
rxn:4:185749:225153,COc1ccccc1-c1ncc(-c2cc(OC(C(F)(F)F)C(F)(F)F)ccn2)cn1,RAOLRZQFFMZFDD-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:4:189838:226816,COc1c(F)cc(C(=O)N2CCCC2)cc1-c1cnc(-c2ccoc2)nc1Cl,RCKMKPXWHDNZHP-UHFFFAOYSA-N
rxn:4:190685:224001,COC(=O)Cc1c[nH]c2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)c(Cl)c3)c(C)cc12,JLVXWZZOOSSYNO-UHFFFAOYSA-N
rxn:4:191269:223000,Fc1cc(-c2ccc(OC(F)F)nc2)ccc1C1CCCNC1,JOXCKJYGUWTEEJ-UHFFFAOYSA-N
rxn:4:192817:224372,O=C(c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1)N1CCCC1,PSCLRSHPNVLLSF-UHFFFAOYSA-N
rxn:4:193515:225316,Cc1cc(C(=O)N2CCC(F)(F)C2)c(F)c(-c2cnc(-c3cccc(F)c3)nc2Cl)c1,CZCVUGULFCSJGP-UHFFFAOYSA-N
rxn:4:194966:222803,N#Cc1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)ccc(Cl)c1F,YXBCFDBTKSRRIG-UHFFFAOYSA-N
rxn:4:195058:223004,Fc1cc(-c2ccc(C(F)F)nc2)ccc1C1CCNCC1,CKCADKQHBBYGBM-UHFFFAOYSA-N
rxn:4:195066:223004,Fc1cc(N=C=S)ccc1-c1ccc(C2CCNCC2)c(F)c1,XWTHXPAPDDNQPT-UHFFFAOYSA-N
rxn:4:195146:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(N=C=S)c(F)c1Cl,WUHFSGZMUQMJKO-UHFFFAOYSA-N
rxn:4:195151:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(N=C=S)c(F)c1F,CRTRWDHSFAQPEY-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:4:195362:222803,COc1ncc(Cl)cc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,KWXOUZMZTWRPRA-UHFFFAOYSA-N
rxn:4:195704:224013,Cc1c(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc([N+](=O)[O-])c1F,ZHIZUDLGJSWEMZ-UHFFFAOYSA-N
rxn:4:196437:222511,O=C(NC1CCCCC1)c1cc(-c2ccc(-c3ccncc3)c(F)c2)cc([N+](=O)[O-])c1,HKGGNRDWYIIPSL-UHFFFAOYSA-N
rxn:4:198178:222811,CC(C)(C)OC(=O)Nc1cc(-c2ccc(F)nc2F)cc(Cl)n1,LQZSKLYJHLTISI-UHFFFAOYSA-N
rxn:4:198260:222803,Cc1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(F)n1,KNLVGIPOJGXJIU-UHFFFAOYSA-N
rxn:4:198554:222803,Fc1cc(F)c2[nH]ccc2c1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,PVVSLEFCLSFHTM-UHFFFAOYSA-N
rxn:4:201268:225314,CC(=O)Oc1c(C#N)cc([N+](=O)[O-])cc1-c1cnc(-c2ccc(F)cc2)nc1Cl,IAAFQAQAHYUBGR-UHFFFAOYSA-N
rxn:4:202969:224014,NOCc1ccc([N+](=O)[O-])cc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1Cl,RBTQNUZGEQMTFE-UHFFFAOYSA-N
rxn:4:205264:223047,Cc1cc([N+](=O)[O-])cc(-c2cc(F)cc(C(=O)NC3CC3)c2)c1C#N,UCYHCUGSGTXZSA-UHFFFAOYSA-N
rxn:4:205980:226134,Cc1c(-c2cnc(-c3cccc(C(F)(F)F)c3)cn2)cc(C#N)cc1C1CC1,HHUQYQJGVUBOBY-UHFFFAOYSA-N
rxn:4:205999:222846,N#Cc1ccc(C2CCCNC2)cc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1,UAQKRXFBSDLAMC-UHFFFAOYSA-N
rxn:4:206463:225316,O=S(=O)(c1cncc(-c2cnc(-c3cccc(F)c3)nc2Cl)c1)N1CCC(F)(F)C1,HAUFUMMLJUYGFR-UHFFFAOYSA-N
rxn:4:208257:222803,CCn1cnc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c1F,MELMWLIINQRLMT-UHFFFAOYSA-N
rxn:4:208298:222803,CC#Cc1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cn1,ATGFDAUVCAKILN-UHFFFAOYSA-N
rxn:4:208591:222803,FC(F)(F)c1cc(-c2cnc(C3CC3(F)F)cn2)ccc1C1CCNC1,KONZARHNVBTFAC-UHFFFAOYSA-N
rxn:4:209963:225878,O=[N+]([O-])c1cc(-c2cc(Cl)cc(N3CCOCC3)c2)c2[nH]ccc2c1,BBJAXVKVVBDTPZ-UHFFFAOYSA-N
rxn:4:209963:225883,O=[N+]([O-])c1cc(-c2cnc(C3CCOCC3)c(Cl)c2)c2[nH]ccc2c1,XDZZQOQOJIUKQY-UHFFFAOYSA-N
rxn:4:211564:222803,Fc1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cnc2[nH]ccc12,RUJKSBHIWPLPNH-UHFFFAOYSA-N
rxn:4:217311:225849,O=[N+]([O-])c1cc(-c2cnc(N3CCCCC3)cc2F)c2[nH]ncc2c1,FXPIBDPTBKOPNV-UHFFFAOYSA-N
rxn:4:219207:227217,COCCOc1cccc(-c2ccc(-c3csc(N4CCN(CCN5C(=O)C6C7C=CC(C7)C6C5=O)CC4)n3)cc2)c1,MJCAJIDMMISVCV-UHFFFAOYSA-N
rxn:4:178198:222405,COC(=O)c1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2C)cc1,YLDZIPCGSUJYFH-UHFFFAOYSA-N
rxn:4:179424:226572,COc1cc(F)c(C(C)=O)cc1-c1cnc(OC2CCCC2)nc1,XQORHEJIFVCVQM-UHFFFAOYSA-N
rxn:4:182111:222405,Cc1cccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)c(C)c2C)c1C,NRWZDLKFDYITNY-UHFFFAOYSA-N
rxn:4:186750:226824,O=C(c1cc(OC(F)F)cc(-c2ccc(-c3nccs3)nc2F)c1)N1CCC(F)(F)C1,BRGXYMBEVFUCRG-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:4:191283:223000,Fc1cc(-c2ccc(SC(F)(F)F)nc2)ccc1C1CCCNC1,AVJMQYQHGMFTOA-UHFFFAOYSA-N
rxn:4:191365:223002,N#CCc1c(F)ccc(-c2ccc(C3CCNCC3)cc2F)c1F,BWYJZVDIAGVINE-UHFFFAOYSA-N
rxn:4:192864:226155,CC(=O)c1cc(-c2cncc(OC3CCCC3)c2)cc(C2CC2)c1,KHOPZCPVQOCDGS-UHFFFAOYSA-N
rxn:4:193148:224386,Cc1cc(CN2CCC2)ccc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1,OTXXCOYAOOXLNL-UHFFFAOYSA-N
rxn:4:195062:223001,Fc1ccc(C2CCCNC2)cc1-c1ccc(N=C=S)cc1Cl,RXTUMRZEINIVKZ-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:4:195097:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(C(F)F)nc1Cl,VMTAIHQKMYAXMO-UHFFFAOYSA-N
rxn:4:195127:223004,Fc1cc(-c2ccc(F)c(C(F)F)n2)ccc1C1CCNCC1,RIROSPTVFRORQA-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:4:198142:222803,Fc1nc(Cl)ccc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,KCAXBNHGUUPPAZ-UHFFFAOYSA-N
rxn:4:198151:222803,Fc1cc(Cl)c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cn1,RYZREUPSRLALQT-UHFFFAOYSA-N
rxn:4:200282:224390,O=C(COc1ccc([N+](=O)[O-])cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1)N1CCOCC1,PTWKFUKUKFCKOZ-UHFFFAOYSA-N
rxn:4:203773:225316,CN1CCN(c2cc(OC(F)F)cc(-c3cnc(-c4cccc(F)c4)nc3Cl)c2)CC1,BVNQCERRFLIMEF-UHFFFAOYSA-N
rxn:4:205264:223202,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3(O)CCC3)cc2)c1C#N,YSFGKYRLUACQMY-UHFFFAOYSA-N
rxn:4:205264:223311,Cc1cc([N+](=O)[O-])cc(-c2cccc(C3CNC3)c2)c1C#N,JNDGSDDZWIDQAM-UHFFFAOYSA-N
rxn:4:205870:226155,CC(=O)c1cc(-c2cnc(OC(C)(C)C)nc2)cc(C2CC2)c1,YOWUZBCOUGGPCV-UHFFFAOYSA-N
rxn:4:208120:222803,O=[N+]([O-])c1cncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c1,IVYGRVLQPWESHL-UHFFFAOYSA-N
rxn:4:209969:225677,O=[N+]([O-])c1cc(-c2ccc(C3CCCCC3)nc2F)c2cc[nH]c2c1,YBBNFRNTNXHCNQ-UHFFFAOYSA-N
rxn:4:209970:225061,CC1CCN(c2ccc(-c3cc([N+](=O)[O-])c4cc[nH]c4c3)c(F)c2)CC1,ZYZBWLRJHYZPDR-UHFFFAOYSA-N
rxn:4:209970:225217,CC1CCCN(c2cc(F)c(-c3cc([N+](=O)[O-])c4cc[nH]c4c3)cn2)C1,IAIASXDFHALVMA-UHFFFAOYSA-N
rxn:4:211582:222803,Fc1cc2cc[nH]c2nc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,KQCFCZYKTGREQU-UHFFFAOYSA-N
rxn:4:217311:225333,O=[N+]([O-])c1cc(-c2ccc(COCC(F)(F)F)c(F)c2)c2[nH]ncc2c1,ABHDJPWOIXXPLA-UHFFFAOYSA-N
rxn:4:217311:225576,N#Cc1cc(-c2cc([N+](=O)[O-])cc3cn[nH]c23)ccc1N1CCCC1,WXLSUSQXMOMAAK-UHFFFAOYSA-N
rxn:4:217311:225923,O=[N+]([O-])c1cc(-c2cnc(OC3CCCC3)nc2Cl)c2[nH]ncc2c1,RXFBQXLENPQFQW-UHFFFAOYSA-N
rxn:4:217311:226005,O=[N+]([O-])c1cc(-c2ccc(OCC(F)(F)F)c(F)c2)c2[nH]ncc2c1,MQMUSPKWVXMVPT-UHFFFAOYSA-N
rxn:4:217340:225884,O=[N+]([O-])c1cc(-c2ccc(C3COCCO3)c(F)c2)c2[nH]cnc2c1,YNYIRCNNOATXHS-UHFFFAOYSA-N
rxn:5:179404:226364:222992,COc1c(C(C)=O)cc(-c2ccc(N3CCCCC3O)cc2)cc1-c1ccc(N2CCCCC2)nc1,GYKINBFADYUSTB-UHFFFAOYSA-N
rxn:4:179283:225794,Cc1cc(-c2cnc(OC3CCCCC3)nc2)cc(C(=O)C(F)F)c1F,WEHNSZXIWMHXFN-UHFFFAOYSA-N
rxn:4:179733:226572,CC(=O)c1cc(-c2cnc(OC3CCCC3)nc2)cc(C(C)(F)F)c1,IWSQPPVTYHIOFL-UHFFFAOYSA-N
rxn:4:184371:225315,CCOC(=O)Cc1cc(C#N)c(-c2cnc(-c3ccccc3F)nc2Cl)cc1F,FDJIWEHGMNWGNP-UHFFFAOYSA-N
rxn:4:186406:225315,O=C(c1cc(OC(F)(F)F)cc(-c2cnc(-c3ccccc3F)nc2Cl)c1)N1CCC1,UAYKDLXWSBTJMR-UHFFFAOYSA-N
rxn:4:187027:226699,O=C(c1cc(OC(F)(F)F)cc(-c2ccc(-c3ccsc3)nc2F)c1)N1CCC(F)(F)CC1,MHECTYVEZJPASD-UHFFFAOYSA-N
rxn:4:191276:223000,Fc1cc(-c2cc(OC(F)F)c(Cl)cn2)ccc1C1CCCNC1,UUVVZDNLSVFOHB-UHFFFAOYSA-N
rxn:4:191277:223000,Fc1cc(-c2cnc(OC(F)F)c(Cl)c2)ccc1C1CCCNC1,ZEZXRSPIWJQYOU-UHFFFAOYSA-N
rxn:4:191281:223005,FC(F)Oc1ccnc(-c2ccc(C3CCNCC3)c(Cl)c2)c1Cl,AQHDSGVEMIOEQB-UHFFFAOYSA-N
rxn:4:191425:223002,N#Cc1c(-c2ccc(C3CCNCC3)cc2F)ccc(C(F)(F)F)c1F,FHARIHXSKTVPEA-UHFFFAOYSA-N
rxn:4:191848:226155,CCC(=O)c1ccc(-c2cc(C(C)=O)cc(C3CC3)c2)cn1,MXOAUYCBABRYFS-UHFFFAOYSA-N
rxn:4:195019:222803,CCc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)on1,NNNPBKUXBILKMC-UHFFFAOYSA-N
rxn:4:195034:222803,FC(F)(F)c1cc(-c2ccc(N=C=S)cc2)ccc1C1CCNC1,DJZJNXUKJZFBJI-UHFFFAOYSA-N
rxn:4:195068:222999,Fc1cc(-c2cc(Cl)cc(C3CCCNC3)c2)ccc1N=C=S,SJXNSWCQYFBVRZ-UHFFFAOYSA-N
rxn:4:195078:223000,O=[N+]([O-])c1cc(Cl)cc(-c2ccc(C3CCCNC3)c(F)c2)c1,BYHCKGWLHJNHAH-UHFFFAOYSA-N
rxn:4:200277:224390,O=[N+]([O-])c1ccc(OCCN2CCCC2)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,ZGACORCBDDCTDJ-UHFFFAOYSA-N
rxn:4:205264:223197,Cc1cc([N+](=O)[O-])cc(-c2ccc(CNC3CC3)cc2)c1C#N,KCNDGSODRPKNOT-UHFFFAOYSA-N
rxn:4:205434:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(-c2noc(C(F)(F)F)n2)cc1,XWBIDSOUKPZRPO-UHFFFAOYSA-N
rxn:4:206480:228021,CC(=O)c1cc(C)cc(-c2cnc(OC3CCCCC3)cn2)c1,XPKDSKOSMDQHTJ-UHFFFAOYSA-N
rxn:4:208105:222803,N#Cc1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cnc(F)c1F,YZLBFXHCAWVVMZ-UHFFFAOYSA-N
rxn:4:208228:222803,COc1ncnc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c1Cl,XWHRGJAPWOYBIF-UHFFFAOYSA-N
rxn:4:209970:225875,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)cc2Cl)cc2[nH]ccc12,VZWFXSZLKBXDCS-UHFFFAOYSA-N
rxn:4:211223:222803,Cc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)nnc1Cl,ZQVREIOVBKQHNU-UHFFFAOYSA-N
rxn:4:211228:222803,Cc1nc(Cl)ncc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,OBOABDGWNPYYHH-UHFFFAOYSA-N
rxn:4:211463:222803,FC(F)(F)c1cc(-c2cnc(Cl)c3cc[nH]c23)ccc1C1CCNC1,IMJMSERYUBWHLB-UHFFFAOYSA-N
rxn:4:217311:225201,O=[N+]([O-])c1cc(-c2ccc(OC3CCCC3)c(F)c2F)c2[nH]ncc2c1,MMOOPEOAEGGZCM-UHFFFAOYSA-N
rxn:4:217311:225766,CCCOc1c(F)cc(-c2cc([N+](=O)[O-])cc3cn[nH]c23)c(C)c1F,GZMUZMCDGAFCFN-UHFFFAOYSA-N
rxn:5:180566:228589:227954,COC(=O)c1cc2cc(-c3ccc(C4CCC4)nc3)cc(-c3ccc(C(C)C)nc3)c2o1,KBIMCZWXCMSXLO-UHFFFAOYSA-N
rxn:4:178129:222405,CCc1ccc(C#Cc2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)cc1,SYWSZZSDFVOAJB-UHFFFAOYSA-N
rxn:4:184310:225315,O=[N+]([O-])c1ccc(OC(C(F)(F)F)C(F)(F)F)c(-c2cnc(-c3ccccc3F)nc2Cl)c1,AVTCJRFMRHUWRW-UHFFFAOYSA-N
rxn:4:189785:226798,COc1c(-c2cnc(-n3cccn3)c(Cl)c2)cc([N+](=O)[O-])cc1C(C)(C)C,WPSRWYNTBCRGEV-UHFFFAOYSA-N
rxn:4:191809:224390,COc1cc(C(F)(F)F)cnc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,MZSBOGVYPUPQCI-UHFFFAOYSA-N
rxn:4:192261:222405,O=C1NC(=O)C(c2cccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)s3)c2)N1,NQLJQRBFVIWIOI-UHFFFAOYSA-N
rxn:4:192279:226155,CC(=O)c1cc(-c2ccc(C(=O)C(C)C)nc2)cc(C2CC2)c1,FLVIQVNMNVBZNJ-UHFFFAOYSA-N
rxn:4:192675:224259,CCc1c(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)[nH]c(C)c1C(C)=O,YPVSAUOZXVDRMR-UHFFFAOYSA-N
rxn:4:194908:222803,FC(F)(F)c1cc(-c2cc(C3CO3)on2)ccc1C1CCNC1,HLXRSNYUVQGZDR-UHFFFAOYSA-N
rxn:4:195062:222803,FC(F)(F)c1cc(-c2ccc(N=C=S)cc2Cl)ccc1C1CCNC1,OQAQBHRGGNAICO-UHFFFAOYSA-N
rxn:4:195062:223004,Fc1cc(-c2ccc(N=C=S)cc2Cl)ccc1C1CCNCC1,ZVFKSVSWSPIVGH-UHFFFAOYSA-N
rxn:4:195063:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(N=C=S)c(Cl)c1,JRXSUNXHUPCXEC-UHFFFAOYSA-N
rxn:4:195097:223000,Fc1cc(-c2ccc(C(F)F)nc2Cl)ccc1C1CCCNC1,BIXRTLACLJEZSM-UHFFFAOYSA-N
rxn:4:195161:223002,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(C3CCNCC3)cc2F)c1,DOCARRPZWZZPJJ-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:4:196177:224390,Cc1cc(S(N)(=O)=O)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1F,RYFWOLIOIJUIFP-UHFFFAOYSA-N
rxn:4:196442:222807,O=C(NC1CC1)c1cc(-c2ccc(-c3ccc(Cl)nc3)c(F)c2)cc([N+](=O)[O-])c1,FEQKYRBYIOTVAX-UHFFFAOYSA-N
rxn:4:199459:225314,CCOC(=O)Cc1cc(C#N)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)cc1[N+](=O)[O-],SPCXKUGVJXZQSF-UHFFFAOYSA-N
rxn:4:203067:226155,CC(=O)c1cc(-c2cnc(OCC3CCO3)cn2)cc(C2CC2)c1,JOPYLBPETJWXBQ-UHFFFAOYSA-N
rxn:4:203099:226155,CC(=O)c1cc(-c2cnc(OCC(C)C)nc2)cc(C2CC2)c1,RVVHZDKYENYPQR-UHFFFAOYSA-N
rxn:4:203154:226155,CC(=O)c1cc(-c2cnc(OCC3CCC3)nc2)cc(C2CC2)c1,SRTNMNVXXLDZJV-UHFFFAOYSA-N
rxn:4:205983:226134,Cc1c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nn2)cc(C#N)cc1C1CC1,WLDHZSRWQONEKN-UHFFFAOYSA-N
rxn:4:209963:225219,CC1CCCCN1c1cc(F)c(-c2cc([N+](=O)[O-])cc3cc[nH]c23)cn1,XVHRIGFYHUSZQL-UHFFFAOYSA-N
rxn:4:209963:225597,O=[N+]([O-])c1cc(-c2ccc(OC3CCCCC3)nc2)c2[nH]ccc2c1,VSGRLEAJTGBZPX-UHFFFAOYSA-N
rxn:4:209970:225053,CC1CCCCN1c1ccc(-c2cc([N+](=O)[O-])c3cc[nH]c3c2)c(F)c1,RLBNYAHILMMWOD-UHFFFAOYSA-N
rxn:4:209970:225318,O=[N+]([O-])c1cc(-c2c(F)cc(N3CCOCC3)cc2F)cc2[nH]ccc12,PSCAMLONYYROLA-UHFFFAOYSA-N
rxn:4:211360:222803,[O-][n+]1onc2ccc(-c3ccc(C4CCNC4)c(C(F)(F)F)c3)cc21,JUJPZGQFVYEMPG-UHFFFAOYSA-N
rxn:4:217311:225654,CC1CCCN(c2ccc(-c3cc([N+](=O)[O-])cc4cn[nH]c34)cn2)C1,GJYOTGVWYRGRTL-UHFFFAOYSA-N
rxn:4:217311:225683,Cc1nc(C2CCCOC2)ccc1-c1cc([N+](=O)[O-])cc2cn[nH]c12,ZMJHBSOHEPSKIQ-UHFFFAOYSA-N
rxn:4:217311:225728,CCCCOc1ccc(-c2cc([N+](=O)[O-])cc3cn[nH]c23)c(F)c1F,RZZBIFCLCBNWSE-UHFFFAOYSA-N
rxn:4:217338:225879,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)cc2F)c2cn[nH]c2c1,MOKOYAOYUSAGNL-UHFFFAOYSA-N
rxn:4:175672:223219,COc1cc(-c2cccc(OC(F)(F)F)c2)ccc1-c1cncc(CNC(C)C)c1,IAOGHAXSAZSNSE-UHFFFAOYSA-N
rxn:4:178341:222405,COC(=O)c1ccc(-c2c(C)cc(-c3cccc(C4NC(=O)NC4=O)c3)cc2C)cc1F,FPYUWCTVCZZDLI-UHFFFAOYSA-N
rxn:4:178792:226572,C#Cc1cc(-c2cnc(OC3CCCC3)nc2)ccc1OC,VDDGGFHGJGQQDQ-UHFFFAOYSA-N
rxn:4:179213:225794,CCC(=O)c1cc(-c2cnc(OC3CCCCC3)nc2)ccc1F,UHLPDZZFIUYFLC-UHFFFAOYSA-N
rxn:4:181218:225300,CC(=O)c1cc(F)cc(-c2ccc(OC3CCOCC3)nc2F)c1,RPCQDHQPEUMLNR-UHFFFAOYSA-N
rxn:4:181218:225829,CC(=O)c1cc(F)cc(-c2cnc(N3CCC(C)CC3)nc2)c1,VBMMZULVNMVNQQ-UHFFFAOYSA-N
rxn:4:182079:222405,Cc1ccc(-c2cc(F)c(-c3cccc(C4NC(=O)NC4=O)c3)cc2C)cc1,ZEESNNCCKIUNTM-UHFFFAOYSA-N
rxn:4:185754:225668,Fc1ccnc(-c2cccc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)c2)c1,WVTGRZLVKKCHFF-UHFFFAOYSA-N
rxn:4:186807:226816,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3ccoc3)nc2Cl)c1)N1CCOCC1,GVLTVZDMVLRMFB-UHFFFAOYSA-N
rxn:4:190075:225314,O=C(c1ccc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c(F)c1)N1CCCC(C(F)(F)F)C1,MKBZDBQEVHPTHR-UHFFFAOYSA-N
rxn:4:193076:226155,CC(=O)c1cc(-c2cnc(OC3CCOCC3)c(F)c2)cc(C2CC2)c1,GFHOLMDMSIVOGR-UHFFFAOYSA-N
rxn:4:193120:226814,Cc1ccc(C(=O)N2CC(F)(F)C2)cc1-c1cnc(-c2ccco2)nc1Cl,PBYZYCDYNABPGK-UHFFFAOYSA-N
rxn:4:193470:226815,O=C(c1cc(-c2cnc(-c3ccsc3)nc2Cl)ccc1F)N1CCCCC1,ZOPMRGXLDZTRSZ-UHFFFAOYSA-N
rxn:4:195151:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(N=C=S)c(F)c1F,JSYOVPKFRSNWFW-UHFFFAOYSA-N
rxn:4:196464:222511,O=C(NC1CCCCC1)c1cc(-c2cc(-c3cc(F)cc(F)c3)ccn2)cc([N+](=O)[O-])c1,LHOPPMFHNNJDRL-UHFFFAOYSA-N
rxn:4:198158:222811,CC(C)(C)OC(=O)Nc1cc(-c2cnc(Cl)cc2F)cc(Cl)n1,MVUGICGMTPJIPX-UHFFFAOYSA-N
rxn:4:203108:226155,COC(=O)C1(c2cnc(-c3cc(C(C)=O)cc(C4CC4)c3)cn2)CC1,SZQXCYDDGQBGJH-UHFFFAOYSA-N
rxn:4:205264:223312,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CNC3)cc2)c1C#N,YZSOYYAISOLVPJ-UHFFFAOYSA-N
rxn:4:205660:226024,Fc1c(OCC(F)(F)F)cccc1-c1cnc(OC2CCSC2)nc1,JOOAFWSPIFQQRE-UHFFFAOYSA-N
rxn:4:208321:222803,Cc1cc(C#N)nc(Cl)c1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,HHRLQNFKPXZKOW-UHFFFAOYSA-N
rxn:4:209969:225869,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)c(Cl)c2)c2cc[nH]c2c1,WMKUNQQANNVEGI-UHFFFAOYSA-N
rxn:4:209970:225219,CC1CCCCN1c1cc(F)c(-c2cc([N+](=O)[O-])c3cc[nH]c3c2)cn1,WARLZQKACIMWRF-UHFFFAOYSA-N
rxn:4:211267:222803,Cc1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(C)n1,PSADEVGOMZPKBR-UHFFFAOYSA-N
rxn:4:217311:225318,O=[N+]([O-])c1cc(-c2c(F)cc(N3CCOCC3)cc2F)c2[nH]ncc2c1,JNWPUXZIWZFMEU-UHFFFAOYSA-N
rxn:4:217311:225320,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)c(F)c2F)c2[nH]ncc2c1,ZVXAAQVLBKAWJT-UHFFFAOYSA-N
rxn:4:217340:225145,N#Cc1cc(-c2cc([N+](=O)[O-])cc3nc[nH]c23)ccc1N1CCOCC1,UKHAIDTXYKQFCW-UHFFFAOYSA-N
rxn:4:217340:225367,O=[N+]([O-])c1cc(-c2cnc(N3CCC(F)(F)CC3)nc2)c2[nH]cnc2c1,GWJPLZLJDKLHMJ-UHFFFAOYSA-N
rxn:4:217340:225376,O=[N+]([O-])c1cc(-c2cc(F)c(F)c(OCC(F)(F)F)c2)c2[nH]cnc2c1,ZSWPBLBVODEMSJ-UHFFFAOYSA-N
rxn:4:217364:225881,O=[N+]([O-])c1cc(-c2ccc(C3CCOCC3)nc2F)c2c(Cl)n[nH]c2c1,LBIMMWOUTKIFMT-UHFFFAOYSA-N
rxn:5:191518:228136:227958,COC(=O)c1cc(-c2ccc(OC3CC3)nc2)nc(-c2ccnc(C3CCC3)c2)c1,OWKHVJJHBXGVIB-UHFFFAOYSA-N
rxn:4:181218:225923,CC(=O)c1cc(F)cc(-c2cnc(OC3CCCC3)nc2Cl)c1,VOGVDTGDIATDJZ-UHFFFAOYSA-N
rxn:4:184395:225835,COC(=O)Cc1cc(C#N)cc(-c2cnc(-c3ccc(F)cc3)nc2)c1C(F)F,LHTRZXHTSBRTSE-UHFFFAOYSA-N
rxn:4:186321:225314,CC(C)(C)OC(=O)Oc1cncc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1,BDQIKJIXJYAVPW-UHFFFAOYSA-N
rxn:4:195066:222998,Fc1cc(-c2ccc(N=C=S)cc2F)cc(C2CCCNC2)c1,HXIWVEKXMSRFRO-UHFFFAOYSA-N
rxn:4:195196:222803,FC(F)(F)c1cc(-c2cnc(Cl)c(C(F)(F)F)c2)ccc1C1CCNC1,HQPHLISYFPLWKI-UHFFFAOYSA-N
rxn:4:196839:222405,O=C1NC(=O)C(c2cccc(-c3ccc(C4=CCCCC4)nc3)c2)N1,BFVDEPJZWRCULO-UHFFFAOYSA-N
rxn:4:197332:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc2c(c1)CCN2C(F)F,MXYVGBHFHRCCLA-UHFFFAOYSA-N
rxn:4:201216:226155,COCCOc1cnc(-c2cc(C(C)=O)cc(C3CC3)c2)cn1,GLHZGFJCABVDLF-UHFFFAOYSA-N
rxn:4:202969:224386,NOCc1ccc([N+](=O)[O-])cc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1,YBDQGJWKXKURIE-UHFFFAOYSA-N
rxn:4:203154:227575,COc1ccc(OC)c(-c2cnc(OCC3CCC3)nc2)c1F,QAPSGCYFEFAILV-UHFFFAOYSA-N
rxn:4:203154:227949,Cc1cc(-c2cnc(OCC3CCC3)nc2)cc(C)c1C#N,IALMRRRSDQRFTC-UHFFFAOYSA-N
rxn:4:203154:227962,Cc1cc(-c2cnc(OCC3CCC3)nc2)cc(C2CC2)n1,DMSBQIYMUMQGHH-UHFFFAOYSA-N
rxn:4:203154:228021,CC(=O)c1cc(C)cc(-c2cnc(OCC3CCC3)nc2)c1,IMWIQUPUTGTFQG-UHFFFAOYSA-N
rxn:4:203154:228139,COc1cc(C#N)cc(-c2cnc(OCC3CCC3)nc2)c1,JVWLQIKFQORLFR-UHFFFAOYSA-N
rxn:4:205408:224014,COc1ncc([N+](=O)[O-])c(C)c1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1Cl,SHVKBFLSCZPHFV-UHFFFAOYSA-N
rxn:4:205967:225314,O=[N+]([O-])c1ccc(N2CC(F)(F)C2)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1,ACDIDNILTHCSBR-UHFFFAOYSA-N
rxn:4:208084:222803,N#Cc1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)ccnc1F,HUSLRNJVCWIJNR-UHFFFAOYSA-N
rxn:4:208093:222803,N#Cc1nc(F)ccc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,OKCDEFZQUKVJHK-UHFFFAOYSA-N
rxn:4:208208:222803,COc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)ncn1,ITQIZRIJCAXQST-UHFFFAOYSA-N
rxn:4:208302:222803,Cc1nc(C#N)ccc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,NNEOGUDJRQSZRY-UHFFFAOYSA-N
rxn:4:208644:222803,FC(F)(F)c1cc(-c2ccc(-c3coc(Cl)n3)nc2)ccc1C1CCNC1,DQNRWGYMOHCTKU-UHFFFAOYSA-N
rxn:4:209963:225183,O=[N+]([O-])c1cc(-c2ccc(OC3CCCCC3)nc2F)c2[nH]ccc2c1,ABOGVBUMZFXXJC-UHFFFAOYSA-N
rxn:4:209963:225984,O=[N+]([O-])c1cc(-c2cnc(Cl)c(N3CCOCC3)c2)c2[nH]ccc2c1,CZHKXWINYMNOIC-UHFFFAOYSA-N
rxn:4:217311:225336,O=[N+]([O-])c1cc(-c2ccc(COCC(F)(F)F)cc2F)c2[nH]ncc2c1,SWBFTBFLUHDNQV-UHFFFAOYSA-N
rxn:4:217311:225367,O=[N+]([O-])c1cc(-c2cnc(N3CCC(F)(F)CC3)nc2)c2[nH]ncc2c1,AJAMISIIROTXAI-UHFFFAOYSA-N
rxn:4:217311:225638,CC1CCN(c2ccc(-c3cc([N+](=O)[O-])cc4cn[nH]c34)cn2)CC1,JBUOXKRLSMNXDT-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:4:217340:225054,CC1CCCCN1c1ccc(-c2cc([N+](=O)[O-])cc3nc[nH]c23)c(Cl)c1,DBWFJQYFUKJTGZ-UHFFFAOYSA-N
rxn:4:217340:225806,O=[N+]([O-])c1cc(-c2cnc(OC3CCCC3)cc2F)c2[nH]cnc2c1,URZVRFDEXBYMAH-UHFFFAOYSA-N
rxn:4:217562:225881,Cn1ncc2c(-c3ccc(C4CCOCC4)nc3F)cc([N+](=O)[O-])cc21,NWBCQVWORROZJD-UHFFFAOYSA-N
rxn:5:189337:229060:225477,COc1c(-c2ccc(C#N)nc2)cc(C(=O)N(C)C)cc1-c1ccc(-c2cccc(C)c2)nc1,QLNVZTGGIRXCPY-UHFFFAOYSA-N
rxn:4:178216:222405,Cc1cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)ccc1-c1cccc(C2NC(=O)NC2=O)c1,JPPPVVGCGLEUMP-UHFFFAOYSA-N
rxn:4:179199:226572,COc1cc(OC)c(-c2cnc(OC3CCCC3)nc2)cc1Cl,ZLWXVIMJLQMEHD-UHFFFAOYSA-N
rxn:4:179733:226382,CC(=O)c1cc(-c2cnc(C3CCCCC3)nc2)cc(C(C)(F)F)c1,BTOQQNXXYALACI-UHFFFAOYSA-N
rxn:4:189207:226815,O=C(ON1C(=O)CCC1=O)c1cc(-c2cnc(-c3ccsc3)nc2Cl)ccc1Cl,CUVNECLCEKVMEY-UHFFFAOYSA-N
rxn:4:191277:222998,Fc1cc(-c2cnc(OC(F)F)c(Cl)c2)cc(C2CCCNC2)c1,RTBMAEHTHHHXMB-UHFFFAOYSA-N
rxn:4:195065:223000,Fc1ccc(N=C=S)cc1-c1ccc(C2CCCNC2)c(F)c1,AHEVLZSFFKGSHK-UHFFFAOYSA-N
rxn:4:195158:222803,O=[N+]([O-])c1c(Cl)ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c1F,SEOVWNFQFYWESM-UHFFFAOYSA-N
rxn:4:195158:223002,O=[N+]([O-])c1c(Cl)ccc(-c2ccc(C3CCNCC3)cc2F)c1F,LTPHLQNPOYPTTQ-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:4:198188:222803,Fc1cnc(F)c(F)c1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,RXFWOEVPFKELTM-UHFFFAOYSA-N
rxn:4:198487:223002,Fc1cc(C2CCNCC2)ccc1-c1nc2c(s1)CCC2,ANFPLRXEDWRMQY-UHFFFAOYSA-N
rxn:4:201262:225314,COC(=O)c1cc([N+](=O)[O-])cc(C#N)c1-c1cnc(-c2ccc(F)cc2)nc1Cl,VZRKJTNVLGAMLD-UHFFFAOYSA-N
rxn:4:203146:226155,CC(=O)c1cc(-c2cnc(OCC3CCC3)cn2)cc(C2CC2)c1,ODEVVJPPPOWSSD-UHFFFAOYSA-N
rxn:4:203154:226340,N#Cc1cc(-c2cnc(OCC3CCC3)nc2)c(Cl)c(C2CC2)c1,KYHUTVLUKHYJPC-UHFFFAOYSA-N
rxn:4:203154:226870,Fc1ccc(-c2cnc(OCC3CCC3)nc2)cc1OC(F)(F)F,XVACXVYYGGHPSP-UHFFFAOYSA-N
rxn:4:203154:227837,Cc1cc(-c2cnc(OCC3CCC3)nc2)cc(C2CC2)c1,MHEQFAGNNQFSJX-UHFFFAOYSA-N
rxn:4:203154:228101,N#Cc1cc(C#N)cc(-c2cnc(OCC3CCC3)nc2)c1,STDDXFOCQSEKSN-UHFFFAOYSA-N
rxn:4:203154:228145,COc1ccc(C#N)c(-c2cnc(OCC3CCC3)nc2)c1,RFMPMAIPDIJITB-UHFFFAOYSA-N
rxn:4:203902:225316,COc1c(Cl)cc(C(=O)N2CCN(C)CC2)cc1-c1cnc(-c2cccc(F)c2)nc1Cl,QTRPQSWTVFWPCE-UHFFFAOYSA-N
rxn:4:204140:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCN(C)CC4)cc(C(C)(C)C)c3)cc2)CC1,PSYQDULYPAUDEI-YOCNBXQISA-N
rxn:4:208318:222803,Cc1cc(Cl)nc(C#N)c1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,BUTIQORIWWIKNH-UHFFFAOYSA-N
rxn:4:209963:225165,COc1cc(-c2cc([N+](=O)[O-])cc3cc[nH]c23)ccc1N1CCOCC1,HWTYRRWLUOFLFI-UHFFFAOYSA-N
rxn:4:209963:225978,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)nc2F)c2[nH]ccc2c1,SLMAJVHWHVDLCT-UHFFFAOYSA-N
rxn:4:211169:222803,Fc1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(F)n1,DKHPEXFGNPRZCT-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:4:217340:225201,O=[N+]([O-])c1cc(-c2ccc(OC3CCCC3)c(F)c2F)c2[nH]cnc2c1,OQEMRUYXCFNAKA-UHFFFAOYSA-N
rxn:4:217361:225881,O=[N+]([O-])c1cc(Cl)c2c(-c3ccc(C4CCOCC4)nc3F)n[nH]c2c1,NDKZZRRKMXOFQL-UHFFFAOYSA-N
rxn:4:225314:186351,CN(C)Cc1cc(OC(F)(F)F)cc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1,PTMNIVIFODUIOZ-UHFFFAOYSA-N
rxn:4:225315:186278,CN(C)C(=O)c1cc(OC(F)F)cc(-c2cnc(-c3ccccc3F)nc2Cl)c1,QTJRYEOKASAAOI-UHFFFAOYSA-N
rxn:5:188462:226338:225436,COC(=O)c1cc(-c2ccnc(OC3CCCC3)c2)c(-c2ccc(CN3CCCCC3)cc2)cc1[N+](=O)[O-],KEUDXVLRADNBEJ-UHFFFAOYSA-N
rxn:4:175669:222404,COc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1-c1ccc(C2NC(=O)NC2=O)cc1,VBJMDGDWCBUVLB-UHFFFAOYSA-N
rxn:4:179733:227085,CC(=O)c1cc(-c2ccc(C3CCCC3)nc2)cc(C(C)(F)F)c1,PUBOMYXICPHGDA-UHFFFAOYSA-N
rxn:4:180460:222405,COc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)c(C)c2C)cc1,GDXFHNTWIZAIRW-UHFFFAOYSA-N
rxn:4:182107:222405,CC1(C)CCC(c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)CC1,MFMNUZRZUZWQPR-UHFFFAOYSA-N
rxn:4:192812:226134,Cc1c(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)cc(C#N)cc1C1CC1,FRQVXALVPIQDRO-UHFFFAOYSA-N
rxn:4:195152:222803,Fc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(F)cc1N=C=S,HMIIKESZDQUFIB-UHFFFAOYSA-N
rxn:4:195157:223002,O=[N+]([O-])c1cc(-c2ccc(C3CCNCC3)cc2F)cc(Cl)c1F,UHCSEWUOVFVESK-UHFFFAOYSA-N
rxn:4:195252:223002,Fc1cc(C2CCNCC2)ccc1-c1c(F)cc(C(F)(F)F)nc1F,QKGJJPOTXRZIAF-UHFFFAOYSA-N
rxn:4:196951:224259,CN1CCCC1c1cccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c1,MMFUUONVZQBUOM-UHFFFAOYSA-N
rxn:4:200277:224013,O=[N+]([O-])c1ccc(OCCN2CCCC2)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,FBMQVOJACFRYRN-UHFFFAOYSA-N
rxn:4:202951:224012,COc1cc([N+](=O)[O-])cc(-c2cnc(-c3ccccc3C(F)(F)F)nc2Cl)c1C#N,MXJHUANKOYAAAB-UHFFFAOYSA-N
rxn:4:203146:228013,Fc1ccc(-c2cnc(OCC3CCC3)cn2)cc1C1CC1,CVLNVVSQKITELR-UHFFFAOYSA-N
rxn:4:203154:227329,COc1ccc(C(C)=O)cc1-c1cnc(OCC2CCC2)nc1,UBOLOPZJORSDRL-UHFFFAOYSA-N
rxn:4:203154:227957,Cc1nc(C(C)C)ccc1-c1cnc(OCC2CCC2)nc1,GRACXRAVANFBES-UHFFFAOYSA-N
rxn:4:203154:227964,CC1(c2cncc(-c3cnc(OCC4CCC4)nc3)c2)CC1,YPLYCENEUXMTCW-UHFFFAOYSA-N
rxn:4:203154:228215,Cc1ccc(-c2cnc(OCC3CCC3)nc2)c(F)c1C#N,PCXWITVMWCYHBK-UHFFFAOYSA-N
rxn:4:203154:228216,Clc1c(-c2cnc(OCC3CCC3)nc2)cncc1C1CC1,SSQGLIJBBXGYKT-UHFFFAOYSA-N
rxn:4:203190:226155,CC(=O)c1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cc(C2CC2)c1,MSACZJVSGJKPML-UHFFFAOYSA-N
rxn:4:206203:225314,O=C(c1cnc(Cl)c(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCCC1,NZTHPNBPXXEERQ-UHFFFAOYSA-N
rxn:4:208261:222803,C#Cc1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(C)n1,UMPBXHPPPBAJRW-UHFFFAOYSA-N
rxn:4:208510:222803,COc1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(C)n1,WWIOXVGKHZXWBA-UHFFFAOYSA-N
rxn:4:209970:225223,CC1CCN(c2cc(F)c(-c3cc([N+](=O)[O-])c4cc[nH]c4c3)cn2)CC1,NOBALAZMBAXLJQ-UHFFFAOYSA-N
rxn:4:209970:225499,O=[N+]([O-])c1cc(-c2ccc(C3CCCCC3)cc2F)cc2[nH]ccc12,SUUYONAZUPSXDZ-UHFFFAOYSA-N
rxn:4:211430:222803,FC(F)(F)c1cc(-c2ccc3[nH]c(Cl)nc3c2)ccc1C1CCNC1,RKOGSZGIAIVLAQ-UHFFFAOYSA-N
rxn:4:217311:225679,O=[N+]([O-])c1cc(-c2ccc(N3CCCCC3)cc2F)c2[nH]ncc2c1,YPFHHEYVXUTSRQ-UHFFFAOYSA-N
rxn:4:217311:225883,O=[N+]([O-])c1cc(-c2cnc(C3CCOCC3)c(Cl)c2)c2[nH]ncc2c1,FAFBHOKEDIHKCZ-UHFFFAOYSA-N
rxn:4:217340:224959,O=[N+]([O-])c1cc(-c2ccc(OCC3CCCCO3)cc2)c2[nH]cnc2c1,IJPXORHSYCMJRF-UHFFFAOYSA-N
rxn:4:221929:224056,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(Cn4c(=O)c5c(nc6n(CCCN7CCOCC7)c(C)cn56)n(C)c4=O)cc3)c(F)c2)CC1,JSXOOMVWTPTORV-KWQFAZJVSA-N
rxn:5:188460:228119:229240,COC(=O)c1cc([N+](=O)[O-])c(-c2cnc(C)nc2)cc1-c1ccc(SC(C)C)nc1,SPPPDPVLHPBOEU-UHFFFAOYSA-N
rxn:4:175672:223221,COc1cc(-c2cccc(OC(F)(F)F)c2)ccc1-c1cccc(CNC(C)=O)c1,WYDIHRNEYHEAMY-UHFFFAOYSA-N
rxn:4:177993:222405,CCOc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)cc1,TYCFAXLVULTNKP-UHFFFAOYSA-N
rxn:4:179733:226321,CC(=O)c1cc(-c2ccc(SC3CCCC3)nc2)cc(C(C)(F)F)c1,HKJRWZVSVQJGOB-UHFFFAOYSA-N
rxn:4:179733:226509,CC(=O)c1cc(-c2ccc(OCC(C)C)nc2F)cc(C(C)(F)F)c1,VSZMVLDDCBCQGX-UHFFFAOYSA-N
rxn:4:181218:225620,CC(=O)c1cc(F)cc(-c2ccc(OC3CCOCC3)cc2)c1,JGSCTMGRNHTLRD-UHFFFAOYSA-N
rxn:4:186545:226821,O=C(ON1C(=O)CCC1=O)c1cc(-c2ccc(-c3cscn3)nc2F)c(C(F)(F)F)cc1F,OCMDEPDBULACQM-UHFFFAOYSA-N
rxn:4:186821:224014,O=C(c1cc(OC(F)(F)F)cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)c1)N1CCOCC1,HRCVQISPYUJVNT-UHFFFAOYSA-N
rxn:4:187023:225835,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3ccc(F)cc3)nc2)c1)N1CCC(F)(F)CC1,AKGUJEVFRXPIQU-UHFFFAOYSA-N
rxn:4:189785:225315,COc1c(-c2cnc(-c3ccccc3F)nc2Cl)cc([N+](=O)[O-])cc1C(C)(C)C,GLVIJLUANDHYGI-UHFFFAOYSA-N
rxn:4:193106:225871,Cc1ccc(C(=O)c2cncc(-c3cccc(N4C(=O)C=CC4=O)c3)c2)cc1,QRNMLKDWFYQWCH-UHFFFAOYSA-N
rxn:4:193502:226822,O=C(c1cc(F)c(F)c(-c2cnc(-c3cccs3)nc2Cl)c1)N1CCCCC1,CUSAMAFRVCZETM-UHFFFAOYSA-N
rxn:4:195066:222999,Fc1cc(N=C=S)ccc1-c1cc(Cl)cc(C2CCCNC2)c1,WPSKVBUBBAXUKY-UHFFFAOYSA-N
rxn:4:195112:223000,Fc1cc(-c2cc(Cl)c(C(F)F)cn2)ccc1C1CCCNC1,WVWZMFCYENQQMY-UHFFFAOYSA-N
rxn:4:195146:223007,Fc1cc(-c2ccc(N=C=S)c(F)c2Cl)cc(C2CCNCC2)c1,IUBYFEPDDQXHAL-UHFFFAOYSA-N
rxn:4:195153:222803,O=[N+]([O-])c1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(F)cc1Cl,VYSDXPLHDCWLTO-UHFFFAOYSA-N
rxn:4:200277:224386,O=[N+]([O-])c1ccc(OCCN2CCCC2)c(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)c1,IETZLSKOKPZLGP-UHFFFAOYSA-N
rxn:4:203146:226340,N#Cc1cc(-c2cnc(OCC3CCC3)cn2)c(Cl)c(C2CC2)c1,UUZCWUNYYXZZGN-UHFFFAOYSA-N
rxn:4:203154:228365,Clc1nc(C2CC2)ncc1-c1cnc(OCC2CCC2)nc1,FZAMOMZIFVDWSP-UHFFFAOYSA-N
rxn:4:203154:228464,FC(F)Oc1cncc(-c2cnc(OCC3CCC3)nc2)c1,FKJMQNYRUYPQPB-UHFFFAOYSA-N
rxn:4:203154:228473,O=[N+]([O-])c1ccc(F)c(-c2cnc(OCC3CCC3)nc2)c1,DBANQISOYGRSBU-UHFFFAOYSA-N
rxn:4:205979:222984,OC1CCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)C1,ZASFASBVQDNRDG-UHFFFAOYSA-N
rxn:4:205983:222983,OC1CCN(Cc2cccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nn3)c2)C1,XARIISUSPWQMMU-UHFFFAOYSA-N
rxn:4:206055:228021,CC(=O)c1cc(C)cc(-c2cnc(OC3CCCC3)nc2Cl)c1,XYVWTCZQYNNTNF-UHFFFAOYSA-N
rxn:4:206243:225314,O=C(c1cncc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCC(F)(F)C1,FDOMHLYFLJEHHB-UHFFFAOYSA-N
rxn:4:208026:222803,Cc1nc(C#N)sc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,FGECYACVXGJHFL-UHFFFAOYSA-N
rxn:4:208277:222790,Cc1ccnc(-c2cc(Cl)cc(NC(=O)OC(C)(C)C)c2)c1C#N,MQSBXTOHVUBQRO-UHFFFAOYSA-N
rxn:4:209963:225738,CCCCOc1cc(F)c(-c2cc([N+](=O)[O-])cc3cc[nH]c23)cc1F,RXZPNBWWEXBCLL-UHFFFAOYSA-N
rxn:4:217311:225234,O=[N+]([O-])c1cc(-c2ccc(N3CCCCC3)c(F)c2F)c2[nH]ncc2c1,UEOJUZDRYQNNFN-UHFFFAOYSA-N
rxn:4:217340:224165,Cc1ccc2c(cnn2C2CCCCO2)c1-c1cc([N+](=O)[O-])cc2nc[nH]c12,MOONRJJLPPWRCK-UHFFFAOYSA-N
rxn:4:175672:222709,COc1cc(-c2cccc(OC(F)(F)F)c2)ccc1-c1cc(C(=O)NC(C)(C)C)cc([N+](=O)[O-])c1,PUJNPZLIOWXCRC-UHFFFAOYSA-N
rxn:4:179379:226572,COc1cc(C(C)=O)cc(-c2cnc(OC3CCCC3)nc2)c1,DJXZMJOSWJJHMW-UHFFFAOYSA-N
rxn:4:179733:225193,CC(=O)c1cc(-c2ccc(C3COCCO3)c(C#N)c2)cc(C(C)(F)F)c1,KKOKFUFXCIAXQH-UHFFFAOYSA-N
rxn:4:179733:225806,CC(=O)c1cc(-c2cnc(OC3CCCC3)cc2F)cc(C(C)(F)F)c1,ITHFMMCIXCQSSV-UHFFFAOYSA-N
rxn:4:185754:223282,Fc1cc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)c2cn[nH]c2c1Cl,NOUHWPZCGKXVOS-UHFFFAOYSA-N
rxn:4:194021:224966,FC(F)Oc1cc(-c2ccc(OCC3CCOCC3)cc2)c2[nH]ccc2c1,BVEJHMHMQYMAPX-UHFFFAOYSA-N
rxn:4:194968:223002,N#Cc1cc(Cl)c(F)cc1-c1ccc(C2CCNCC2)cc1F,AZLULVZVXXTPDJ-UHFFFAOYSA-N
rxn:4:195599:222985,Cc1cc(-c2ccc(C3CCCNC3)nc2C)c(Cl)cc1N=C=S,NNRZVBBAQPYVIL-UHFFFAOYSA-N
rxn:4:197228:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc2cc(C(F)F)cnc2c1,PSMUUDJJNIJWAV-UHFFFAOYSA-N
rxn:4:197928:224013,FC(F)(F)c1ccc(-c2ncc(-c3ccc4c(c3)CCC4N3CCOCC3)c(Cl)n2)cc1,GAZPYOHOKUNONU-UHFFFAOYSA-N
rxn:4:198469:222803,Fc1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)ccc2cnoc12,GDNXPSVLLQOYBF-UHFFFAOYSA-N
rxn:4:201207:225314,Fc1ccc(-c2ncc(-c3cnc(OCC(F)(F)C(F)(F)F)cn3)c(Cl)n2)cc1,CLPDPFXQCULHOO-UHFFFAOYSA-N
rxn:4:201294:228021,CC(=O)c1cc(C)cc(-c2cnc(OCC3CC3)c(C#N)c2)c1,AXTQTSDTWAJOQT-UHFFFAOYSA-N
rxn:4:203067:226134,Cc1c(-c2cnc(OCC3CCO3)cn2)cc(C#N)cc1C1CC1,GPFQQPZESKXPHH-UHFFFAOYSA-N
rxn:4:203154:228224,Cc1cc(C#N)cc(-c2cnc(OCC3CCC3)nc2)c1Cl,CBGSUHQSUDGQFO-UHFFFAOYSA-N
rxn:4:203154:228377,Cc1cc(-c2cnc(OCC3CCC3)nc2)cc([N+](=O)[O-])c1,DHULWKULYKMAGV-UHFFFAOYSA-N
rxn:4:203190:228021,CC(=O)c1cc(C)cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,VEUIKBFQLOYTEJ-UHFFFAOYSA-N
rxn:4:203243:224390,O=C(ON1C(=O)CCC1=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cnc1Cl,REIFROWZHWRJIJ-UHFFFAOYSA-N
rxn:4:203243:225316,O=C(ON1C(=O)CCC1=O)c1cc(-c2cnc(-c3cccc(F)c3)nc2Cl)cnc1Cl,LKYYMULOWZVIJY-UHFFFAOYSA-N
rxn:4:206000:222983,OC1CCN(Cc2cccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c2)C1,QJKXWWFUZSOHPS-UHFFFAOYSA-N
rxn:4:207049:224424,CCCC1CCC(c2ccc(-c3cc(C)cc(CN4CCN(C)CC4)c3)cc2)CC1,AYDVPIJRSNIFEY-UHFFFAOYSA-N
rxn:4:208339:222803,FC(F)(F)c1cc(-c2cnc(S(F)(F)(F)(F)F)nc2)ccc1C1CCNC1,WNXJZJMHNYSODD-UHFFFAOYSA-N
rxn:4:209952:225883,N#Cc1c[nH]c2cc(-c3cnc(C4CCOCC4)c(Cl)c3)c(F)cc12,OGMQIAXMHHGJBT-UHFFFAOYSA-N
rxn:4:209969:225320,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)c(F)c2F)c2cc[nH]c2c1,AAZVWAZSKARVCW-UHFFFAOYSA-N
rxn:4:211612:222803,Fc1ccc2cn[nH]c2c1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,PBDURYUSDRZASP-UHFFFAOYSA-N
rxn:4:217311:225653,CC1CCCCN1c1ccc(-c2cc([N+](=O)[O-])cc3cn[nH]c23)cn1,HFGMMYWOPWDDQK-UHFFFAOYSA-N
rxn:4:217311:225657,Cc1cc(-c2cc([N+](=O)[O-])cc3cn[nH]c23)ccc1N1CCOCC1,IJNWBHUATXAIRY-UHFFFAOYSA-N
rxn:4:217311:225764,CCCOc1c(F)c(C)cc(-c2cc([N+](=O)[O-])cc3cn[nH]c23)c1F,AMNUWEHROUFCBR-UHFFFAOYSA-N
rxn:4:179319:226572,CC(=O)c1cc(-c2cnc(OC3CCCC3)nc2)cc(C(F)(F)F)c1Cl,KQIVZHMXTKGFGL-UHFFFAOYSA-N
rxn:4:181218:225677,CC(=O)c1cc(F)cc(-c2ccc(C3CCCCC3)nc2F)c1,JVIAMBFOGGIKEI-UHFFFAOYSA-N
rxn:4:184370:225315,CCOC(=O)Cc1cc(F)c(-c2cnc(-c3ccccc3F)nc2Cl)c(C#N)c1,KTGGFEXKHNHNRZ-UHFFFAOYSA-N
rxn:4:186321:225316,CC(C)(C)OC(=O)Oc1cncc(-c2cnc(-c3cccc(F)c3)nc2Cl)c1,JLHHUQSPRUNLBO-UHFFFAOYSA-N
rxn:4:186679:225839,Cc1cc(OCC(C)C)c(-c2cnc(-c3cccc(F)c3)nc2)cc1[N+](=O)[O-],SPDQSBVYHZKREL-UHFFFAOYSA-N
rxn:4:189198:222807,O=C(NC1CC1)c1cc(-c2ccc(-c3cccc(OC(F)(F)F)c3)nc2)cc([N+](=O)[O-])c1,NVGOORWOLUSSOP-UHFFFAOYSA-N
rxn:4:189202:223052,CC(C)NC(=O)c1cccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)c1F,YMSZVSOKGRKDNF-UHFFFAOYSA-N
rxn:4:189924:224259,COc1ccc(C(=O)N2CCOCC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cc1,LFPCFZGINYWSAT-UHFFFAOYSA-N
rxn:4:193104:224259,CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1N1C(=O)C=CC1=O,XQNYBGKKPNVZOS-UHFFFAOYSA-N
rxn:4:193565:226822,Cc1cc(C(=O)N2CCSCC2)cc(-c2cnc(-c3cccs3)nc2Cl)c1,BYEMUXFBPAUFAJ-UHFFFAOYSA-N
rxn:4:195334:222803,COc1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(F)n1,HHYGLAWBUOUUMC-UHFFFAOYSA-N
rxn:4:195616:222985,Cc1nc(C2CCCNC2)ccc1-c1cc(F)c(C)c([N+](=O)[O-])c1,CDVHWSVPQHNUFU-UHFFFAOYSA-N
rxn:4:196327:223137,FC1(F)CC(c2ccc(-c3cncc(C4CCCNC4)c3)cn2)C1,QNBXPFJKBOIOCT-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:4:201294:226155,CC(=O)c1cc(-c2cnc(OCC3CC3)c(C#N)c2)cc(C2CC2)c1,OYCHCYXRJAMXIH-UHFFFAOYSA-N
rxn:4:202892:224259,COC(=O)c1cnc(C#N)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c1,BZGRWKVLEGBPPJ-UHFFFAOYSA-N
rxn:4:203633:224390,O=[N+]([O-])c1cc(CN2CCOCC2)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,PBMNGXQLFAUOGE-UHFFFAOYSA-N
rxn:4:205843:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(-c2nc(C(F)(F)F)c[nH]2)cc1Cl,QDCVIWICHJQWDO-UHFFFAOYSA-N
rxn:4:205983:222998,Fc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nn2)cc(C2CCCNC2)c1,QFJHMTRHKUPYQP-UHFFFAOYSA-N
rxn:4:208235:222803,COc1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(Cl)n1,OFMZNCXKBCVOEN-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:4:211549:222803,Fc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cc2[nH]cnc12,QMWVIUQWQAMFPX-UHFFFAOYSA-N
rxn:4:211630:222803,Fc1cnc2cc(-c3ccc(C4CCNC4)c(C(F)(F)F)c3)ccn12,KDQCVDGUGKQOLV-UHFFFAOYSA-N
rxn:4:217311:225634,Cc1cc(-c2cc([N+](=O)[O-])cc3cn[nH]c23)cnc1N1CCCCC1,CFMFJJQHOXDALJ-UHFFFAOYSA-N
rxn:4:217311:225688,O=[N+]([O-])c1cc(-c2cnc(C3CCCCC3)c(Cl)c2)c2[nH]ncc2c1,FPNWVUMMFGXNMY-UHFFFAOYSA-N
rxn:4:217311:225808,O=[N+]([O-])c1cc(-c2cc(OC3CCCC3)ncc2F)c2[nH]ncc2c1,WJOOOXCKDRMVTP-UHFFFAOYSA-N
rxn:4:217340:225318,O=[N+]([O-])c1cc(-c2c(F)cc(N3CCOCC3)cc2F)c2[nH]cnc2c1,GPWLFHNCPSJUQO-UHFFFAOYSA-N
rxn:4:217545:225868,Cc1c([N+](=O)[O-])cc(-c2ccc(N3CCOCC3)c(F)c2)c2[nH]ncc12,GORQXYXEBANCDP-UHFFFAOYSA-N
rxn:4:181794:222807,O=C(NC1CC1)c1cc(-c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc([N+](=O)[O-])c1,QZQMDTKSVOILOT-UHFFFAOYSA-N
rxn:4:182396:222405,O=C1NC(=O)C(c2cccc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2)N1,DMHFXYAQBBWXFX-UHFFFAOYSA-N
rxn:4:186818:223137,FC1(F)CCN(Cc2cc(OC(F)(F)F)cc(-c3cncc(C4CCCNC4)c3)c2)C1,RHRURZFBZAHYIQ-UHFFFAOYSA-N
rxn:4:188134:224390,FC(F)(F)COc1ccncc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,JSGOBUXPODGSHX-UHFFFAOYSA-N
rxn:4:189829:226822,COc1c(Cl)cc(C(=O)N2CCCC2)cc1-c1cnc(-c2cccs2)nc1Cl,NXJQUVYCCYUPHF-UHFFFAOYSA-N
rxn:4:191522:224014,COC(=O)c1ccnc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)c1F,VPJBZGXMOYNUFT-UHFFFAOYSA-N
rxn:4:191779:222985,COc1cc(F)c([N+](=O)[O-])cc1-c1ccc(C2CCCNC2)nc1C,LCNSOLIFZXQFPW-UHFFFAOYSA-N
rxn:4:193285:224001,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)c(Cl)c2)c1)N1CCOCC1,WHQBVKZMRKAQJE-UHFFFAOYSA-N
rxn:4:194945:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(Cl)cc1C#N,CVTFUUGYBSWSAO-UHFFFAOYSA-N
rxn:4:195146:222803,Fc1c(N=C=S)ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c1Cl,ROVRMIJSSSTOJJ-UHFFFAOYSA-N
rxn:4:195146:222998,Fc1cc(-c2ccc(N=C=S)c(F)c2Cl)cc(C2CCCNC2)c1,LWWBORNIFBIMTG-UHFFFAOYSA-N
rxn:4:196590:224013,Cc1cc(C)c(S(N)(=O)=O)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,SHVRVHYXJGHKTL-UHFFFAOYSA-N
rxn:4:197180:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(C(F)(F)F)c2cc[nH]c12,NRGOYORVSQQVJM-UHFFFAOYSA-N
rxn:4:198849:222985,Cc1nc(C2CCCNC2)ccc1-c1nc2c(s1)CC(F)(F)CC2,BTTAQFZVUSOMSQ-UHFFFAOYSA-N
rxn:4:200080:224390,COCCOc1ncc([N+](=O)[O-])cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,HTFZLEPGAGBSLI-UHFFFAOYSA-N
rxn:4:200426:224259,CN(C)CCC(c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1)c1ccccn1,QMAGMXQBAWYXFC-UHFFFAOYSA-N
rxn:4:201205:224390,O=[N+]([O-])c1cnc(OCC(F)(F)F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,DTVXEGUCAKMDDH-UHFFFAOYSA-N
rxn:4:202963:226155,CCCOc1cnc(-c2cc(C(C)=O)cc(C3CC3)c2)cn1,ARWMOFZYQLFYFR-UHFFFAOYSA-N
rxn:4:203154:227107,Cc1cc(-c2cnc(OCC3CCC3)nc2)c(F)c(C2CC2)c1,XZZVMIKSWRAYTK-UHFFFAOYSA-N
rxn:4:203154:228278,COc1cc(C)c(F)cc1-c1cnc(OCC2CCC2)nc1,OEAFDJCTLOUHFF-UHFFFAOYSA-N
rxn:4:203221:224013,O=C(ON1C(=O)CCC1=O)c1ccnc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,ZSXBBVUTVDSGBD-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:4:205264:223128,Cc1cc([N+](=O)[O-])cc(-c2ccc(CNC3CC3)c(F)c2)c1C#N,UWMFKMLNCHFHFB-UHFFFAOYSA-N
rxn:4:205847:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(-c2nc(C(F)(F)F)c[nH]2)cc1F,OJVVGHNRZYWYLN-UHFFFAOYSA-N
rxn:4:208171:222803,O=[N+]([O-])c1cc(F)c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cn1,ZSMDLMUOCCAPHM-UHFFFAOYSA-N
rxn:4:208193:222925,C#Cc1c(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cnn1C,NTDGPCUMTJOLOR-UHFFFAOYSA-N
rxn:4:208261:225320,C#Cc1ncc(-c2ccc(N3CCOCC3)c(F)c2F)c(C)n1,LALLKSWXBNJVPL-UHFFFAOYSA-N
rxn:4:208301:225320,Cc1cc(C#N)ncc1-c1ccc(N2CCOCC2)c(F)c1F,YGLQOJBMROIGCL-UHFFFAOYSA-N
rxn:4:208312:222812,Cc1nc(Cl)c(C#N)cc1-c1cnc(Cl)c(NC(=O)OC(C)(C)C)c1,RHXKEDAFZXMQSH-UHFFFAOYSA-N
rxn:4:209963:225674,O=[N+]([O-])c1cc(-c2cnc(C3CCCCC3)cc2F)c2[nH]ccc2c1,GKZVIULRFCBUKJ-UHFFFAOYSA-N
rxn:4:209969:225923,O=[N+]([O-])c1cc(-c2cnc(OC3CCCC3)nc2Cl)c2cc[nH]c2c1,ZFYGCBCGXNUSOQ-UHFFFAOYSA-N
rxn:4:217340:225209,Cc1nc(N2CCCCC2C)ncc1-c1cc([N+](=O)[O-])cc2nc[nH]c12,AZDAWPJISKEKHS-UHFFFAOYSA-N
rxn:5:176591:223144:225620,CCOC(=O)c1cc(-c2ccc(OC3CCOCC3)cc2)cc(-c2ccc(N3CCC(O)C3)cc2)c1,ONPLEOIDQHPYIW-UHFFFAOYSA-N
rxn:4:181008:223137,Fc1c(-c2cncc(C3CCCNC3)c2)ccc(C(F)F)c1F,OLFQFEGTGZZAHU-UHFFFAOYSA-N
rxn:4:189663:226815,O=C(c1ccc(-c2cnc(-c3ccsc3)nc2Cl)o1)N1CCC(CF)CC1,MIBLVKNZCHDREP-UHFFFAOYSA-N
rxn:4:189731:226814,O=C(c1cc(-c2cnc(-c3ccco3)nc2Cl)cc(C(F)(F)F)c1)N1CCCC1,WOIUGFBFSDVINR-UHFFFAOYSA-N
rxn:4:191719:223002,O=[N+]([O-])C=Cc1ccc(-c2ccc(C3CCNCC3)cc2F)cc1,CTSMNHMBJIFRLE-UHFFFAOYSA-N
rxn:4:192146:226155,CC(=O)c1cc(-c2ccc(OC(C)C)nc2)cc(C2CC2)c1,BTCUGOUPIBIDKM-UHFFFAOYSA-N
rxn:4:193095:225315,O=C(c1cc(F)c(-c2cnc(-c3ccccc3F)nc2Cl)cc1Cl)N1CCCC1,RZLNRZVPLASEEB-UHFFFAOYSA-N
rxn:4:194871:222803,FC(F)c1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)s1,PZQCXKMIWADMHU-UHFFFAOYSA-N
rxn:4:195075:222999,O=[N+]([O-])c1cc(Cl)ccc1-c1cc(Cl)cc(C2CCCNC2)c1,YMIUOOJMSDBAEL-UHFFFAOYSA-N
rxn:4:195110:223004,Fc1cc(-c2nccc(C(F)F)c2Cl)ccc1C1CCNCC1,OZFPOTGUGFNJFE-UHFFFAOYSA-N
rxn:4:195186:225217,CC1CCCN(c2cc(F)c(-c3cc([N+](=O)[O-])cc(F)c3F)cn2)C1,LZEWRSFQPDNUIC-UHFFFAOYSA-N
rxn:4:195316:223002,COc1nc(Cl)ccc1-c1ccc(C2CCNCC2)cc1F,VBODZCQTVQJHSC-UHFFFAOYSA-N
rxn:4:198240:222803,Cc1ccnc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c1Cl,FIFFLEXQFSMJAQ-UHFFFAOYSA-N
rxn:4:200283:224390,O=[N+]([O-])c1ccc(OCCN2CCC(F)(F)C2)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,JUECMVOMLARRRQ-UHFFFAOYSA-N
rxn:4:201268:225316,CC(=O)Oc1c(C#N)cc([N+](=O)[O-])cc1-c1cnc(-c2cccc(F)c2)nc1Cl,OYONALUZSKHBJP-UHFFFAOYSA-N
rxn:4:201843:225316,CN1CCC(COc2c(F)cc([N+](=O)[O-])cc2-c2cnc(-c3cccc(F)c3)nc2Cl)CC1,VBARDILHTSDSFW-UHFFFAOYSA-N
rxn:4:203146:228021,CC(=O)c1cc(C)cc(-c2cnc(OCC3CCC3)cn2)c1,LPJNWZXVIORGCJ-UHFFFAOYSA-N
rxn:4:203154:227899,CCC#Cc1cncc(-c2cnc(OCC3CCC3)nc2)c1,DMBSMNDGVSOPLH-UHFFFAOYSA-N
rxn:4:205013:222803,N#CCc1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cc1Cl,BZQWJWJKBSSPBF-UHFFFAOYSA-N
rxn:4:205647:224014,Cc1nc(OC2COC2)ncc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1Cl,RNRBGUSNXXIYGK-UHFFFAOYSA-N
rxn:4:205991:226134,Cc1c(-c2ccc(-c3cccc(C(F)(F)F)c3)nn2)cc(C#N)cc1C1CC1,IKHWAXZCLVZFAK-UHFFFAOYSA-N
rxn:4:208319:222803,Cc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(C#N)nc1Cl,ZWZZLWHZZVEKDZ-UHFFFAOYSA-N
rxn:4:208515:225320,Fc1c(-c2cnc(C3CC3)nc2Cl)ccc(N2CCOCC2)c1F,SOWLCEDCLNWTOB-UHFFFAOYSA-N
rxn:4:209963:225802,O=[N+]([O-])c1cc(-c2ccc(OC3CCCC3)nc2F)c2[nH]ccc2c1,FGIZNCNHQGIGHQ-UHFFFAOYSA-N
rxn:4:209970:225056,CC1CCCN(c2ccc(-c3cc([N+](=O)[O-])c4cc[nH]c4c3)c(F)c2)C1,UPNPLYRAVQPIAD-UHFFFAOYSA-N
rxn:4:211328:222803,FC(F)(F)c1cc(-c2cnc3sc(Cl)nc3c2)ccc1C1CCNC1,UMXRZSJYONYHLU-UHFFFAOYSA-N
rxn:4:211672:222803,Fc1cc2nc(-c3ccc(C4CCNC4)c(C(F)(F)F)c3)cn2cc1F,WKLWORNQJNTIBM-UHFFFAOYSA-N
rxn:4:217311:225326,CCOC(=O)c1ccc(-c2cc([N+](=O)[O-])cc3cn[nH]c23)c([N+](=O)[O-])c1,NZBCAFSVBBTBKJ-UHFFFAOYSA-N
rxn:4:217311:225801,O=[N+]([O-])c1cc(-c2ccnc(OC3CCCC3)c2Cl)c2[nH]ncc2c1,JXZDMTYFRZVZPN-UHFFFAOYSA-N
rxn:4:217311:226029,CCOc1c(F)c(F)c(-c2cc([N+](=O)[O-])cc3cn[nH]c23)c(F)c1F,WYAOJRRPDKNHLD-UHFFFAOYSA-N
rxn:4:217340:225059,CC1CCN(c2ccc(-c3cc([N+](=O)[O-])cc4nc[nH]c34)c(Cl)c2)CC1,UYBSKPGLELZWKS-UHFFFAOYSA-N
rxn:4:217340:225234,O=[N+]([O-])c1cc(-c2ccc(N3CCCCC3)c(F)c2F)c2[nH]cnc2c1,FGKRFLTVLQWWCD-UHFFFAOYSA-N
rxn:4:217364:225868,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)c(F)c2)c2c(Cl)n[nH]c2c1,MSQDWCSTYCIKAY-UHFFFAOYSA-N
rxn:5:181204:228463:226197,CC(=O)c1cc(-c2ccc(C3CCCOC3)cc2)cc(-c2ccc(OC(F)F)nc2)c1,IOMBPWILFHXAGO-UHFFFAOYSA-N
rxn:4:189071:226155,CC(=O)c1cc(-c2ccc(OCC3CCC3)nc2)cc(C2CC2)c1,BLXITXGPWWRIAM-UHFFFAOYSA-N
rxn:4:189681:226816,CC(C)(C)[S@@](=O)/N=C/c1ccc(F)c(-c2cnc(-c3ccoc3)nc2Cl)c1,HHSQHEWQXLDOCO-ACFYBPKPSA-N
rxn:4:190195:224001,CN(Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)c(Cl)c2)c(Cl)c1)C1CCOCC1,RMRKLGWWVYIPLJ-UHFFFAOYSA-N
rxn:4:190671:224259,COC(=O)C(=O)c1c[nH]c2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c(C)cc12,OKPKMRPIDYQURC-UHFFFAOYSA-N
rxn:4:193354:224259,O=S1(=O)CCC(N=Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cc2)C1,ZAHXHKXPVPPIDF-UHFFFAOYSA-N
rxn:4:194953:222803,N#Cc1cc(F)ccc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,HYAHECALIUDOKD-UHFFFAOYSA-N
rxn:4:195062:222987,Cc1nc(C2CCNCC2)ccc1-c1ccc(N=C=S)cc1Cl,NJNBJSGBJKTILO-UHFFFAOYSA-N
rxn:4:195150:222987,Cc1nc(C2CCNCC2)ccc1-c1c(F)cc(N=C=S)cc1F,PJRISOYZAGKICM-UHFFFAOYSA-N
rxn:4:195151:222987,Cc1nc(C2CCNCC2)ccc1-c1ccc(N=C=S)c(F)c1F,DOIFUNLQCOLIHR-UHFFFAOYSA-N
rxn:4:195182:222803,O=[N+]([O-])c1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(F)c1F,WMJAQTWRRZTRPO-UHFFFAOYSA-N
rxn:4:202968:226155,CCCOc1ncc(-c2cc(C(C)=O)cc(C3CC3)c2)cn1,HKMKNAPYPWLJRQ-UHFFFAOYSA-N
rxn:4:203067:226340,N#Cc1cc(-c2cnc(OCC3CCO3)cn2)c(Cl)c(C2CC2)c1,BFYRRGIVCSUHNK-UHFFFAOYSA-N
rxn:4:203146:228018,Fc1cc(-c2cnc(OCC3CCC3)cn2)cc(C2CC2)c1,OURSGEQRNWLWTL-UHFFFAOYSA-N
rxn:4:203154:227927,CCC(=O)c1cccc(-c2cnc(OCC3CCC3)nc2)c1,QRWMYBFTNRAZCZ-UHFFFAOYSA-N
rxn:4:204974:222803,C#CCn1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cn1,DIFJDQSRLRGQOC-UHFFFAOYSA-N
rxn:4:205264:222752,Cc1cc(NC(=O)OC(C)(C)C)ccc1-c1cc([N+](=O)[O-])cc(C)c1C#N,QJOZNOAKIYNPEC-UHFFFAOYSA-N
rxn:4:205677:224331,O=C(c1cnc(Cl)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N1CCC1,WYAJKKRMGAPGIE-UHFFFAOYSA-N
rxn:4:208260:225320,Cn1cc([N+](=O)[O-])cc1-c1ccc(N2CCOCC2)c(F)c1F,NOSVDCUWXJSKCD-UHFFFAOYSA-N
rxn:4:208268:222803,Cc1nn(C(F)F)cc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,AJTWISTUNKYZBL-UHFFFAOYSA-N
rxn:4:208316:225320,Cc1nc(Cl)c(-c2ccc(N3CCOCC3)c(F)c2F)cc1C#N,REBGZVQQXLNMJH-UHFFFAOYSA-N
rxn:4:217311:225466,CC1CCCCN1c1ccc(-c2cc([N+](=O)[O-])cc3cn[nH]c23)cc1,GLNQHQATJSDGHF-UHFFFAOYSA-N
rxn:4:217311:225859,O=[N+]([O-])c1cc(-c2cnc(N3CCCCC3)c(Cl)c2)c2[nH]ncc2c1,QKUCYGHERWOAKF-UHFFFAOYSA-N
rxn:4:217329:225879,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)cc2F)nc2[nH]ccc12,ASLXPQMILBQVGF-UHFFFAOYSA-N
rxn:4:217338:225201,O=[N+]([O-])c1cc(-c2ccc(OC3CCCC3)c(F)c2F)c2cn[nH]c2c1,ISXQSRYRFQMNFM-UHFFFAOYSA-N
rxn:4:217340:224022,O=[N+]([O-])c1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2[nH]cnc2c1,OXMZNDRSMARMSM-UHFFFAOYSA-N
rxn:4:217340:224572,CC1CCCN(c2ccc(-c3cc([N+](=O)[O-])cc4nc[nH]c34)c(C#N)c2)C1,RSBSRWKDUIVZPQ-UHFFFAOYSA-N
rxn:4:217340:225576,N#Cc1cc(-c2cc([N+](=O)[O-])cc3nc[nH]c23)ccc1N1CCCC1,IBSGFJXATXJYFM-UHFFFAOYSA-N
rxn:4:217340:225852,O=[N+]([O-])c1cc(-c2cnc(C3CCCCC3)nc2Cl)c2[nH]cnc2c1,ZWFAMPOBBSKICJ-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:4:217622:225881,Fc1nc(C2CCOCC2)ccc1-c1cn(C2CC2)c2ncnc(Cl)c12,ZCBHASCTMPLRNZ-UHFFFAOYSA-N
rxn:5:179839:226181:226452,COc1c(C(C)=O)cc(-c2ccc(C3OCCCO3)cc2)c(C)c1-c1ccc(C2=CCCCC2)nc1,XWIFJCVTYRCLRS-UHFFFAOYSA-N
rxn:4:181196:225923,Fc1cc(C2CO2)ccc1-c1cnc(OC2CCCC2)nc1Cl,KMBLVKPGKYBWPK-UHFFFAOYSA-N
rxn:4:181443:225923,Fc1cc(C2CC2)ccc1-c1cnc(OC2CCCC2)nc1Cl,MOIYTYRVAZCKKZ-UHFFFAOYSA-N
rxn:4:191789:224014,COc1cc([N+](=O)[O-])cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)c1Cl,VZCIBPLWEYJTBM-UHFFFAOYSA-N
rxn:4:194934:222803,C#Cc1nc(Cl)ccc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,HNSNPHRJNBPLSD-UHFFFAOYSA-N
rxn:4:195010:223002,N#Cc1cc(-c2ccc(C3CCNCC3)cc2F)c(F)c(F)c1F,OOLXUYGCIXDSFY-UHFFFAOYSA-N
rxn:4:195074:223004,Fc1cc(-c2cccc(N=C=S)c2F)ccc1C1CCNCC1,PERATVHAZILVGR-UHFFFAOYSA-N
rxn:4:195192:222803,FC(F)(F)c1cc(Cl)ncc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,BXYSLDVQIFRVRL-UHFFFAOYSA-N
rxn:4:195316:222803,COc1nc(Cl)ccc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,MAHOOEQWYJQAGW-UHFFFAOYSA-N
rxn:4:198142:222699,Fc1nc(Cl)ccc1-c1ccc(C2CCCNC2)c(C(F)(F)F)c1,IGXMXKSFJKOCAK-UHFFFAOYSA-N
rxn:4:199577:222803,CN1CCN(C(=O)COc2ccc(OC(F)(F)F)cc2-c2ccc(C3CCNC3)c(C(F)(F)F)c2)CC1,KQZVEKVFIZCAHG-UHFFFAOYSA-N
rxn:4:201268:224014,CC(=O)Oc1c(C#N)cc([N+](=O)[O-])cc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1Cl,PLPBZLLQBUDJDT-UHFFFAOYSA-N
rxn:4:203017:226340,N#Cc1cc(-c2cnc(OCC3CC3)nc2)c(Cl)c(C2CC2)c1,BQNDRDHRYNUSEV-UHFFFAOYSA-N
rxn:4:203154:228247,CC(=O)c1ccc(F)c(-c2cnc(OCC3CCC3)nc2)c1,DAQAMZVGZMDHPO-UHFFFAOYSA-N
rxn:4:205006:222803,FC(F)Cn1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cn1,GJGMQNSJILNNPL-UHFFFAOYSA-N
rxn:4:205979:222926,Cc1nc(N2CCCC(O)C2)ncc1-c1cnc(-c2ccc(C(F)(F)F)cc2)cn1,CYDHIKJCJCXPAD-UHFFFAOYSA-N
rxn:4:205983:225603,N#CC1(c2cccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nn3)c2F)CCC1,NCDOVJHFWBVHDG-UHFFFAOYSA-N
rxn:4:205999:225725,CCOC(=O)c1ccc(C#N)c(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)c1,ICPVLRJNLQGHCH-UHFFFAOYSA-N
rxn:4:206243:225835,O=C(c1cncc(-c2cnc(-c3ccc(F)cc3)nc2)c1)N1CCC(F)(F)C1,SLOUYMARMOYJSU-UHFFFAOYSA-N
rxn:4:208123:222803,O=[N+]([O-])c1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)nc1,ZWZTXMVQIFQLNI-UHFFFAOYSA-N
rxn:4:208261:222925,C#Cc1ncc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c(C)n1,GJGSJZPLTNLYBO-UHFFFAOYSA-N
rxn:4:208261:225802,C#Cc1ncc(-c2ccc(OC3CCCC3)nc2F)c(C)n1,UPOTYUHRUFAMLW-UHFFFAOYSA-N
rxn:4:208301:222812,Cc1cc(C#N)ncc1-c1cnc(Cl)c(NC(=O)OC(C)(C)C)c1,BQEAFMLAZZGDIH-UHFFFAOYSA-N
rxn:4:209970:225770,O=[N+]([O-])c1cc(-c2c(F)cc(OCC3CC3)cc2F)cc2[nH]ccc12,SBYQZIMETCEQCM-UHFFFAOYSA-N
rxn:4:210022:225320,N#Cc1cc2c(-c3ccc(N4CCOCC4)c(F)c3F)cccc2cn1,GDPKJQXBYSLFDY-UHFFFAOYSA-N
rxn:4:211477:222803,FC(F)(F)c1cc(-c2ccc3nccn3c2Cl)ccc1C1CCNC1,AMTJDZSLNAUJDE-UHFFFAOYSA-N
rxn:4:215162:224448,Cc1cccc(-c2ccc(-c3noc(CN4C(=O)C(C)Oc5ccccc54)n3)cc2)c1OCc1ccccc1,JOQNMMLQKLGKJI-UHFFFAOYSA-N
rxn:4:217253:225201,N#Cc1n[nH]c2c(-c3ccc(OC4CCCC4)c(F)c3F)cccc12,LHISAOZIMJQSIR-UHFFFAOYSA-N
rxn:4:217311:225219,CC1CCCCN1c1cc(F)c(-c2cc([N+](=O)[O-])cc3cn[nH]c23)cn1,DUPLQSWYZZMXPN-UHFFFAOYSA-N
rxn:4:217311:226012,O=[N+]([O-])c1cc(-c2ccc(OCC(F)(F)F)cc2F)c2[nH]ncc2c1,BYWNBGHFWOZYOA-UHFFFAOYSA-N
rxn:4:217340:224774,O=[N+]([O-])c1cc(-c2ccc(N3CCCC3)c(C(F)(F)F)c2)c2[nH]cnc2c1,WAOXUOAPXQNCRC-UHFFFAOYSA-N
rxn:4:217340:224853,CC1(C)CCC(c2ccc(-c3cc([N+](=O)[O-])cc4nc[nH]c34)cc2)CC1,HPGRVNWDFBSFJR-UHFFFAOYSA-N
rxn:4:217340:225440,N#CC1(c2ccc(-c3cc([N+](=O)[O-])cc4nc[nH]c34)cc2)CCCC1,OYPGPRVOKUXXPK-UHFFFAOYSA-N
rxn:4:225274:212748,COCCOc1c(F)cc(-c2cc(CN3CCCCC3)cc(N3CCN(C(=O)OC(C)(C)C)C(C)C3)c2)c(C)c1F,OULBUBGTFLSJGA-UHFFFAOYSA-N
rxn:4:179354:226572,COc1ccc(C(C)=O)cc1-c1cnc(OC2CCCC2)nc1,ABAIYYGRIMENSE-UHFFFAOYSA-N
rxn:4:181512:225923,Cc1cc(-c2cnc(OC3CCCC3)nc2Cl)ccc1C1CO1,ZIAYJMGFZQJNFR-UHFFFAOYSA-N
rxn:4:185685:225315,N#CCc1cc(-c2cnc(-c3ccccc3F)nc2Cl)ccc1OC(F)(F)F,CBGZXKWWZPNNCC-UHFFFAOYSA-N
rxn:4:185753:226399,FC(F)(F)C(Oc1ccncc1-c1ccc(-c2ncccn2)cc1)C(F)(F)F,FLOYOSKDZHWIGJ-UHFFFAOYSA-N
rxn:4:189071:228021,CC(=O)c1cc(C)cc(-c2ccc(OCC3CCC3)nc2)c1,CEROVOOMQPWJOL-UHFFFAOYSA-N
rxn:4:189869:226816,O=C(c1ccc(-c2cnc(-c3ccoc3)nc2Cl)c(C(F)(F)F)c1)N1CCSCC1,FYLQHDUSHDQCEU-UHFFFAOYSA-N
rxn:4:191525:224014,COC(=O)c1cnc(F)c(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)c1,FXSWKCDDAMSDHL-UHFFFAOYSA-N
rxn:4:193741:224259,CC1CN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cc2)CCC1=O,QVLVWNKAJKCKGN-UHFFFAOYSA-N
rxn:4:195125:223002,Fc1cc(C2CCNCC2)ccc1-c1cc(C(F)F)cnc1F,FYWTXMKCVQJCDS-UHFFFAOYSA-N
rxn:4:201458:224390,CCN(CC)S(=O)(=O)c1cncc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1Cl,FEFNQSNSGAGANZ-UHFFFAOYSA-N
rxn:4:203146:228410,COc1ccc(-c2cnc(OCC3CCC3)cn2)c(Cl)c1F,XFGBRJLQTPZSAH-UHFFFAOYSA-N
rxn:4:203154:226748,COc1cc(C(F)(F)F)ccc1-c1cnc(OCC2CCC2)nc1,CLPUQKCUUZNZLY-UHFFFAOYSA-N
rxn:4:203190:225573,COC(=O)c1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cc(C2CC2)c1,BDIXYCJLUHFWIG-UHFFFAOYSA-N
rxn:4:203292:226340,N#Cc1cc(-c2cnc(OCC3CCOC3)cn2)c(Cl)c(C2CC2)c1,FYUMXQBXKVXXKX-UHFFFAOYSA-N
rxn:4:206044:226023,Fc1c(-c2cnc(OC3CCCC3)nc2)ccc(Cl)c1OCC(F)F,YTNIGMDLRMCMKS-UHFFFAOYSA-N
rxn:4:206243:225224,Cc1ccc(-c2ncc(-c3cncc(C(=O)N4CCC(F)(F)C4)c3)c(Cl)n2)cc1,GZDURVYZNTXJEQ-UHFFFAOYSA-N
rxn:4:208403:225320,Cc1cnc(-c2ccc(N3CCOCC3)c(F)c2F)cc1[N+](=O)[O-],SESDBTAOHBKWHJ-UHFFFAOYSA-N
rxn:4:209475:225320,Cc1nc(C2CCC2)ncc1-c1ccc(N2CCOCC2)c(F)c1F,MMTNCBQTCAUCFD-UHFFFAOYSA-N
rxn:4:209969:225881,O=[N+]([O-])c1cc(-c2ccc(C3CCOCC3)nc2F)c2cc[nH]c2c1,AIYJMDTVFIKSKI-UHFFFAOYSA-N
rxn:4:211207:222803,Cc1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)nn1,ZBQFEFYSBNUPCQ-UHFFFAOYSA-N
rxn:4:211352:222803,FC(F)(F)c1cc(-c2csc3c(Cl)ncnc23)ccc1C1CCNC1,KZVNSQJUSGPFHY-UHFFFAOYSA-N
rxn:4:217311:224848,CC[C@H]1CC[C@H](c2ccc(-c3cc([N+](=O)[O-])cc4cn[nH]c34)cc2)CC1,UTFZXFVDTSBRND-SHTZXODSSA-N
rxn:4:217311:224853,CC1(C)CCC(c2ccc(-c3cc([N+](=O)[O-])cc4cn[nH]c34)cc2)CC1,SJJSMERKCTXCOX-UHFFFAOYSA-N
rxn:4:217311:225054,CC1CCCCN1c1ccc(-c2cc([N+](=O)[O-])cc3cn[nH]c23)c(Cl)c1,YOGFTRNSDREYMI-UHFFFAOYSA-N
rxn:4:217319:225881,O=[N+]([O-])c1cc(-c2ccc(C3CCOCC3)nc2F)cc2[nH]ncc12,NAXXLQFZEAIFDJ-UHFFFAOYSA-N
rxn:4:217329:225234,O=[N+]([O-])c1cc(-c2ccc(N3CCCCC3)c(F)c2F)nc2[nH]ccc12,RMSAZBSASUCVPN-UHFFFAOYSA-N
rxn:4:217340:225601,N#CC1(c2ccc(-c3cc([N+](=O)[O-])cc4nc[nH]c34)c(F)c2)CCC1,BWQQIZXTTRYNFX-UHFFFAOYSA-N
rxn:4:217340:225654,CC1CCCN(c2ccc(-c3cc([N+](=O)[O-])cc4nc[nH]c34)cn2)C1,AUCLRBVFSVMWON-UHFFFAOYSA-N
rxn:4:217340:225770,O=[N+]([O-])c1cc(-c2c(F)cc(OCC3CC3)cc2F)c2[nH]cnc2c1,ANZAJVYMWZPJPS-UHFFFAOYSA-N
rxn:4:217340:225875,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)cc2Cl)c2[nH]cnc2c1,CEHLJBIYIFCTBA-UHFFFAOYSA-N
rxn:5:176865:226069:228571,COC(=O)c1cc(-c2ccc(N(C)C)cc2)cc(OC)c1-c1cccc(C2CCCCC2)c1,BYSDQQHUBBNSPT-UHFFFAOYSA-N
rxn:4:181198:225923,Fc1cc(-c2cnc(OC3CCCC3)nc2Cl)ccc1C1CO1,UZEYDJPRJKJYHO-UHFFFAOYSA-N
rxn:4:181974:222807,Cc1c(F)cccc1-c1ccc(-c2cc(C(=O)NC3CC3)cc([N+](=O)[O-])c2)cc1,SBWHWRLKBQZKIX-UHFFFAOYSA-N
rxn:4:186264:226155,COc1cc(-c2cc(C(C)=O)cc(C3CC3)c2)cnc1OCC1CC1,YESFSBLKJNBBRW-UHFFFAOYSA-N
rxn:4:188709:226155,CC(=O)c1cc(-c2ccc(OCC3CC3)nc2)cc(C2CC2)c1,QMPKGRHKIOBZLX-UHFFFAOYSA-N
rxn:4:189865:226816,COc1c(Cl)cc(C(=O)N2CCC(F)(F)C2)cc1-c1cnc(-c2ccoc2)nc1Cl,HINRZXAFVRDPFL-UHFFFAOYSA-N
rxn:4:191300:223002,Fc1cc(C2CCNCC2)ccc1-c1nccc(OC(F)F)c1F,CILOSWGVMVGGBX-UHFFFAOYSA-N
rxn:4:195066:223142,Fc1cc(N=C=S)ccc1-c1ccc(C2CCCNC2)nc1,SQIOEHPJPHQIJS-UHFFFAOYSA-N
rxn:4:195101:222803,FC(F)c1cnc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(Cl)c1,NAEMWGLNHVZPAC-UHFFFAOYSA-N
rxn:4:195192:223002,Fc1cc(C2CCNCC2)ccc1-c1cnc(Cl)cc1C(F)(F)F,NQSSADMFWJBYCZ-UHFFFAOYSA-N
rxn:4:195316:222925,COc1nc(Cl)ccc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,SEYXLVYCGHWJEK-UHFFFAOYSA-N
rxn:4:195650:224013,CS(=O)(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cnc1Cl,VBDTYHHNWOSEDE-UHFFFAOYSA-N
rxn:4:201291:226155,CCCCOc1ncc(-c2cc(C(C)=O)cc(C3CC3)c2)cn1,HUQGOXFGPYUSHZ-UHFFFAOYSA-N
rxn:4:201804:224013,CN1CCN(C(=O)c2cc(OC(F)F)cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)c2)CC1,MGJXEPROBLHTFL-UHFFFAOYSA-N
rxn:4:203146:228226,Cc1c(Cl)cc(C#N)cc1-c1cnc(OCC2CCC2)cn1,MSPAZKBWNLCOTO-UHFFFAOYSA-N
rxn:4:205264:223306,Cc1cc([N+](=O)[O-])cc(-c2ccc3c(c2)CNCC3)c1C#N,KKEFTGSZNIELOS-UHFFFAOYSA-N
rxn:4:205473:226340,N#Cc1cc(-c2cnc(OC3CCC3)cn2)c(Cl)c(C2CC2)c1,BCOMKPVTNKYDDY-UHFFFAOYSA-N
rxn:4:207049:224061,CCCC1CCC(c2ccc(-c3cc(C)cc(CN4CCN(C)CC4)c3)c(F)c2)CC1,VHTXCFOXQFZGER-UHFFFAOYSA-N
rxn:4:208261:222810,C#Cc1ncc(-c2cc(NC(=O)OC(C)(C)C)ncc2Cl)c(C)n1,ZJNGKSQDGNGTIG-UHFFFAOYSA-N
rxn:4:208261:222833,C#Cc1ncc(-c2cccc(NC(=O)CCC(C)C)c2)c(C)n1,RSHQKWPFULGTRM-UHFFFAOYSA-N
rxn:4:208261:225234,C#Cc1ncc(-c2ccc(N3CCCCC3)c(F)c2F)c(C)n1,KKCKCTKSRNAHJK-UHFFFAOYSA-N
rxn:4:210006:225320,N#Cc1nccc2c(-c3ccc(N4CCOCC4)c(F)c3F)cccc12,KVHZNJDHPLOZAT-UHFFFAOYSA-N
rxn:4:210034:225802,N#Cc1cc(-c2ccc(OC3CCCC3)nc2F)c2nccc(Cl)c2c1,NJMLEGLFHHYXLV-UHFFFAOYSA-N
rxn:4:210392:225923,COc1cc2c(Cl)ncnc2cc1-c1cnc(OC2CCCC2)nc1Cl,SWSLHQKLXILZII-UHFFFAOYSA-N
rxn:4:211512:222803,FC(F)(F)c1cc(-c2ccn3c(Cl)cnc3c2)ccc1C1CCNC1,BTJDKYWIOLIYCQ-UHFFFAOYSA-N
rxn:4:211594:222803,Fc1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c2[nH]cnc12,DHABYJXZSSFQDC-UHFFFAOYSA-N
rxn:4:211847:225320,Fc1c(-c2cc3nccnc3c(F)c2F)ccc(N2CCOCC2)c1F,SVMMYOJBTCLRFF-UHFFFAOYSA-N
rxn:4:216436:225201,Cc1cnc(-c2ccc(OC3CCCC3)c(F)c2F)c(C#N)n1,FOQHYYRWXLXIRV-UHFFFAOYSA-N
rxn:4:217259:225199,N#Cc1cc2nc[nH]c2cc1-c1cc(F)c(OC2CCCC2)c(F)c1,RLHYITYMXFVMAY-UHFFFAOYSA-N
rxn:4:217277:225197,N#Cc1c(-c2cc(F)c(OC3CCCC3)c(Cl)c2)cnc2[nH]ccc12,LWWOTZNGDKYNGB-UHFFFAOYSA-N
rxn:4:217277:225199,N#Cc1c(-c2cc(F)c(OC3CCCC3)c(F)c2)cnc2[nH]ccc12,JFRHKHOMFXTHIR-UHFFFAOYSA-N
rxn:4:217311:224722,CN(C(=O)OC(C)(C)C)c1cc(-c2cc([N+](=O)[O-])cc3cn[nH]c23)ccn1,RJOLFZWBIIWWCK-UHFFFAOYSA-N
rxn:5:178847:227910:223352,CCC(C)c1ccc(-c2cc(C(=O)OC)ccc2-c2ccc(NC(C)C)nc2)cn1,HVXJJRQJLVJUHD-UHFFFAOYSA-N
rxn:4:175672:222628,COc1cc(-c2cccc(OC(F)(F)F)c2)ccc1-c1cc(C2CCC2)nc(C2CCCNC2)c1,XYSAXMKYYAPLCL-UHFFFAOYSA-N
rxn:4:175672:223064,COc1cc(-c2cccc(OC(F)(F)F)c2)ccc1-c1ccc(C2CCNCC2)nc1F,RRWYRDBKMQGZIE-UHFFFAOYSA-N
rxn:4:181195:225923,Fc1ccc(C2CO2)cc1-c1cnc(OC2CCCC2)nc1Cl,CVMWGXGRDZBDKW-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:4:184649:225839,CCOC(=O)Cc1cc(C)c(-c2cnc(-c3cccc(F)c3)nc2)c(C#N)c1,PCGGHSBGIJMTIA-UHFFFAOYSA-N
rxn:4:186896:225839,COC(=O)c1cc(C(=O)N2CCCC2)cc(-c2cnc(-c3cccc(F)c3)nc2)c1,IDCDNVSKFHKYGX-UHFFFAOYSA-N
rxn:4:188952:226155,CC(=O)c1cc(-c2ccc(OCC(C)C)nc2)cc(C2CC2)c1,QDSGKHVNZWRDAG-UHFFFAOYSA-N
rxn:4:189202:223137,FC(F)(F)Oc1ccc(-c2ccc(-c3cncc(C4CCCNC4)c3)cn2)cc1,VSIIIZBKNFNHKC-UHFFFAOYSA-N
rxn:4:189331:224259,CN(C)Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc(C(F)(F)F)c1,LTJPKOSRDMESKD-UHFFFAOYSA-N
rxn:4:189785:226814,COc1c(-c2cnc(-c3ccco3)nc2Cl)cc([N+](=O)[O-])cc1C(C)(C)C,MUONGMPXQIODDS-UHFFFAOYSA-N
rxn:4:192287:224014,CCC(=O)c1cnc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)c(C)c1,XCDVKLXBCSZKJA-UHFFFAOYSA-N
rxn:4:198436:222803,FC(F)(F)c1cc(-c2ccc3ocnc3c2Cl)ccc1C1CCNC1,UQFALJKJETXIHG-UHFFFAOYSA-N
rxn:4:200198:225316,O=C(c1cncc(-c2cnc(-c3cccc(F)c3)nc2Cl)c1)N1CC(OCC(F)(F)F)C1,RDBWSEZMCMGAGU-UHFFFAOYSA-N
rxn:4:203146:228133,N#CCc1cc(-c2cnc(OCC3CCC3)cn2)ccc1F,LUGBFXVUWSTPMJ-UHFFFAOYSA-N
rxn:4:203146:228238,CC(C)c1ncc(-c2cnc(OCC3CCC3)cn2)cc1Cl,WMQQELQNFHSUBY-UHFFFAOYSA-N
rxn:4:203154:228312,COc1cnc(C#N)cc1-c1cnc(OCC2CCC2)nc1,DYHMJLVTZOFFBM-UHFFFAOYSA-N
rxn:4:203190:226340,N#Cc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(Cl)c(C2CC2)c1,VRJIVAFOOQTRRP-UHFFFAOYSA-N
rxn:4:203190:228278,COc1cc(C)c(F)cc1-c1cnc(OCC2CC(F)(F)C2)nc1,MZBBZUAQEKOFQQ-UHFFFAOYSA-N
rxn:4:205031:222803,N#Cc1cc([N+](=O)[O-])ccc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,FVQZOLJCUGNOQZ-UHFFFAOYSA-N
rxn:4:206992:225314,O=C(c1cncc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c1)N1CCC2(CC1)CC2(F)F,WDHMWAJJITXPTE-UHFFFAOYSA-N
rxn:4:208226:222803,COc1nnc(Cl)cc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,VSMWXOGRQLUXSR-UHFFFAOYSA-N
rxn:4:208378:225802,Fc1nc(OC2CCCC2)ccc1-c1ncn(C2CC2)c1F,KUIVXTXULQPEGC-UHFFFAOYSA-N
rxn:4:216394:225201,COc1nc(-c2ccc(OC3CCCC3)c(F)c2F)n[nH]1,LRNSFVSKDNYKTB-UHFFFAOYSA-N
rxn:4:217259:225197,N#Cc1cc2nc[nH]c2cc1-c1cc(F)c(OC2CCCC2)c(Cl)c1,QHKJLSVXBMMHJG-UHFFFAOYSA-N
rxn:4:217259:225201,N#Cc1cc2nc[nH]c2cc1-c1ccc(OC2CCCC2)c(F)c1F,VERGSHSNZJVMIT-UHFFFAOYSA-N
rxn:4:217277:225201,N#Cc1c(-c2ccc(OC3CCCC3)c(F)c2F)cnc2[nH]ccc12,PXKMNQLBDOHMGG-UHFFFAOYSA-N
rxn:4:217311:225217,CC1CCCN(c2cc(F)c(-c3cc([N+](=O)[O-])cc4cn[nH]c34)cn2)C1,DWHBECONALRXBC-UHFFFAOYSA-N
rxn:4:217311:225633,O=[N+]([O-])c1cc(-c2ccc(N3CCCCCC3)nc2)c2[nH]ncc2c1,NHOGMBSOFMQSEF-UHFFFAOYSA-N
rxn:4:217340:225320,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)c(F)c2F)c2[nH]cnc2c1,CQKVKIYCOIBZIX-UHFFFAOYSA-N
rxn:5:194245:223352:227946,COC(=O)c1cnc(-c2ccc(C(C)(C)C)nc2)c2ccc(-c3ccc(NC(C)C)nc3)cc12,HRQLQUVPFZEONP-UHFFFAOYSA-N
rxn:4:174135:226435,CCOC(=O)c1ccc(OC(C)C)c(-c2ccc(-n3cccc3)cc2Cl)c1,VKDPEOZGYNOVLT-UHFFFAOYSA-N
rxn:4:179733:225883,CC(=O)c1cc(-c2cnc(C3CCOCC3)c(Cl)c2)cc(C(C)(F)F)c1,UPRZHLGKUZFPSZ-UHFFFAOYSA-N
rxn:4:179989:222405,Cc1cc(OC(C)C)c(F)cc1-c1cccc(C2NC(=O)NC2=O)c1,FSEGLQHLISFLNU-UHFFFAOYSA-N
rxn:4:188336:226155,CCOC(=O)c1ccc(-c2cc(C(C)=O)cc(C3CC3)c2)nc1,VRJRMYQNJVLHNY-UHFFFAOYSA-N
rxn:4:188746:226155,CC(=O)c1cc(-c2ccc(OCC3CC3(F)F)cn2)cc(C2CC2)c1,GGRTVXPHPDYFQQ-UHFFFAOYSA-N
rxn:4:195040:223005,FCc1cc(-c2ccc(C3CCNCC3)c(Cl)c2)cnc1Cl,YTANSBGAWDEKAW-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:4:195163:222803,O=[N+]([O-])c1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)ccc(Cl)c1F,DAOQXDUSWFTFRX-UHFFFAOYSA-N
rxn:4:195324:222803,CSc1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(Cl)n1,YNBIPTOKFHLCDQ-UHFFFAOYSA-N
rxn:4:195388:222925,[O-][n+]1cc(C(F)(F)F)ccc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,CZVIUIDJOYMEAN-UHFFFAOYSA-N
rxn:4:195533:222925,CCc1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c(F)n1,ZECJLPQDZNABKU-UHFFFAOYSA-N
rxn:4:195599:222803,Cc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(Cl)cc1N=C=S,ZSRJNSUZXLXGIP-UHFFFAOYSA-N
rxn:4:195753:222925,FC(F)(F)c1cc(-c2cnc(C3CCC3)s2)ccc1C1CNC1,UJQDNHJAXMUBQA-UHFFFAOYSA-N
rxn:4:197851:224013,COc1cc2c(cc1-c1cnc(-c3ccc(C(F)(F)F)cc3)nc1Cl)CCN(C)C2,ALUQNDFYIBOPPW-UHFFFAOYSA-N
rxn:4:201219:226155,COCCOc1ncc(-c2cc(C(C)=O)cc(C3CC3)c2)cn1,NKSPDBHOUMRIKX-UHFFFAOYSA-N
rxn:4:203154:227283,N#Cc1cc(-c2cnc(OCC3CCC3)nc2)cc(C2CC2)n1,FRDKNHGTQCJEIZ-UHFFFAOYSA-N
rxn:4:203190:228247,CC(=O)c1ccc(F)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,UDPFACDUKVJWDJ-UHFFFAOYSA-N
rxn:4:203190:228596,CCc1ccc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(C)n1,GXAUSPXINZCWNI-UHFFFAOYSA-N
rxn:4:205264:223359,CNCc1ccc(-c2cc([N+](=O)[O-])cc(C)c2C#N)cc1F,LWKIAKIJDBOJNF-UHFFFAOYSA-N
rxn:4:206480:225946,CC(=O)c1cc(-c2cnc(OC3CCCCC3)cn2)cc(C(F)(F)F)c1,WQTIWTIYWVTKBS-UHFFFAOYSA-N
rxn:4:208261:225201,C#Cc1ncc(-c2ccc(OC3CCCC3)c(F)c2F)c(C)n1,BMJJFVIPCBDMJB-UHFFFAOYSA-N
rxn:4:208386:225802,Cc1ncc(-c2ccc(OC3CCCC3)nc2F)cc1[N+](=O)[O-],QCAOILRQDLGBHN-UHFFFAOYSA-N
rxn:4:209970:225661,Cc1cc(N2CCOCC2)ccc1-c1cc([N+](=O)[O-])c2cc[nH]c2c1,CKQWVZRRTXFWMT-UHFFFAOYSA-N
rxn:4:210218:225881,O=[N+]([O-])c1ccc2ncc(-c3ccc(C4CCOCC4)nc3F)cc2c1,KIKRLOASOSLOES-UHFFFAOYSA-N
rxn:4:217274:225201,N#Cc1cnc2[nH]cc(-c3ccc(OC4CCCC4)c(F)c3F)cc1-2,LZCNEHZYRUJLRZ-UHFFFAOYSA-N
rxn:4:217298:225201,N#Cc1ncc(F)c2c(-c3ccc(OC4CCCC4)c(F)c3F)c[nH]c12,RMSCUEYONXUHCK-UHFFFAOYSA-N
rxn:4:217311:224916,Cc1cc(N2CCCC(C)C2)ccc1-c1cc([N+](=O)[O-])cc2cn[nH]c12,XXRBYLPTUMVQHW-UHFFFAOYSA-N
rxn:4:217311:226024,O=[N+]([O-])c1cc(-c2cccc(OCC(F)(F)F)c2F)c2[nH]ncc2c1,OBOMSZXVYZCXCL-UHFFFAOYSA-N
rxn:4:217338:225653,CC1CCCCN1c1ccc(-c2cc([N+](=O)[O-])cc3[nH]ncc23)cn1,LKCUDPNZZNJCBD-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:4:179733:227470,CCCOc1ncc(-c2cc(C(C)=O)cc(C(C)(F)F)c2)c(C)n1,YQTHFYGGWDYTGO-UHFFFAOYSA-N
rxn:4:186604:225835,CN(Cc1ccc(Cl)c(-c2cnc(-c3ccc(F)cc3)nc2)c1)C(=O)C1CC1,QDQCWGATELDSPN-UHFFFAOYSA-N
rxn:4:189071:228428,COc1cc(F)c(F)c(-c2ccc(OCC3CCC3)nc2)c1,JILAGTRWOOLDGQ-UHFFFAOYSA-N
rxn:4:192981:224001,Cc1ccc(CN(C)C)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)c(Cl)c1,UANOSQZRULCREL-UHFFFAOYSA-N
rxn:4:194936:222998,C#Cc1ncc(-c2cc(F)cc(C3CCCNC3)c2)cc1Cl,WZBYBFOTEXKLFI-UHFFFAOYSA-N
rxn:4:194966:223002,N#Cc1c(-c2ccc(C3CCNCC3)cc2F)ccc(Cl)c1F,DUTIKHMTYRBDAV-UHFFFAOYSA-N
rxn:4:195032:222925,FCc1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cn1,FZMURCNORCTNSO-UHFFFAOYSA-N
rxn:4:195052:222803,CC(F)(F)c1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)s1,ACHISXDVZIYKET-UHFFFAOYSA-N
rxn:4:195123:223004,Fc1cc(-c2nccc(C(F)F)c2F)ccc1C1CCNCC1,VLXFGBTXGCGMMM-UHFFFAOYSA-N
rxn:4:195146:222925,Fc1c(N=C=S)ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c1Cl,FTYZSISNFVUEOG-UHFFFAOYSA-N
rxn:4:195161:225217,CC1CCCN(c2cc(F)c(-c3cc([N+](=O)[O-])cc(Cl)c3F)cn2)C1,USBALFKIVJODEY-UHFFFAOYSA-N
rxn:4:195223:222925,Fc1nc(C(F)(F)F)ccc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,LXPJGWIWTAWLNR-UHFFFAOYSA-N
rxn:4:195693:222803,Cc1cc(C(F)(F)F)ncc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,DYLFACCSWITHEY-UHFFFAOYSA-N
rxn:4:200261:224390,O=C(COc1ccc([N+](=O)[O-])cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1)N1CCCC1,VHHQBZYAEJCFKQ-UHFFFAOYSA-N
rxn:4:203154:228112,COc1ccc(C#N)cc1-c1cnc(OCC2CCC2)nc1,SFZNQNUDXLHPAJ-UHFFFAOYSA-N
rxn:4:203162:228216,O=[N+]([O-])c1cc(-c2cncc(C3CC3)c2Cl)cnc1OC1CCC1,HRORHJSTONKRMH-UHFFFAOYSA-N
rxn:4:203190:228208,FC1(F)CC(COc2ncc(-c3cc(C4CC4)cnc3Cl)cn2)C1,MQXBBTJSONLZPS-UHFFFAOYSA-N
rxn:4:203190:228385,Cc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)ccc1[N+](=O)[O-],YDHZEEFIKINXFG-UHFFFAOYSA-N
rxn:4:205979:223005,FC(F)(F)c1ccc(-c2cnc(-c3ccc(C4CCNCC4)c(Cl)c3)cn2)cc1,DYSGZWUSTIVDIN-UHFFFAOYSA-N
rxn:4:208261:225056,C#Cc1ncc(-c2ccc(N3CCCC(C)C3)cc2F)c(C)n1,ZNVMOSKOLTUDIL-UHFFFAOYSA-N
rxn:4:208261:225191,C#Cc1ncc(-c2cnc(OC3CCCCC3)cc2F)c(C)n1,GCYYYCUZCIKSOZ-UHFFFAOYSA-N
rxn:4:208261:225197,C#Cc1ncc(-c2cc(F)c(OC3CCCC3)c(Cl)c2)c(C)n1,FVHNWPWSLDCAGL-UHFFFAOYSA-N
rxn:4:208261:225674,C#Cc1ncc(-c2cnc(C3CCCCC3)cc2F)c(C)n1,OLSOKOCAHWWFNO-UHFFFAOYSA-N
rxn:4:208302:222925,Cc1nc(C#N)ccc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,SOUKXLLDQLODQI-UHFFFAOYSA-N
rxn:4:208592:222925,FC(F)(F)c1cc(-c2ccc(C3CC3(F)F)nn2)ccc1C1CNC1,WHKCBPIDEBWOLO-UHFFFAOYSA-N
rxn:4:210394:225923,COc1ccc2c(Cl)ncnc2c1-c1cnc(OC2CCCC2)nc1Cl,NLLZYRUVYFAJCY-UHFFFAOYSA-N
rxn:4:214900:223728,CCCCCC1CCC(c2ccc(-c3ccc(CN4CCN(C)CC4)c(N4CCCCC4)c3)c(F)c2)CC1,MESZARMQWXNJKS-UHFFFAOYSA-N
rxn:4:216386:225201,N#Cc1ncc(-c2ccc(OC3CCCC3)c(F)c2F)cn1,JHUZZYYNWWTCIL-UHFFFAOYSA-N
rxn:4:217311:224959,O=[N+]([O-])c1cc(-c2ccc(OCC3CCCCO3)cc2)c2[nH]ncc2c1,QEYKVIDZWLMGKA-UHFFFAOYSA-N
rxn:4:217311:225365,CC(C)Oc1c(F)c(F)c(-c2cc([N+](=O)[O-])cc3cn[nH]c23)c(F)c1F,GUGFHFDQZOMRLH-UHFFFAOYSA-N
rxn:4:217340:225217,CC1CCCN(c2cc(F)c(-c3cc([N+](=O)[O-])cc4nc[nH]c34)cn2)C1,ZFKMRQPGKRSVGV-UHFFFAOYSA-N
rxn:5:194233:228691:226915,CCOc1ccc(-c2cc(C(=O)OC)c3nccc(-c4ccc(C5CCCC5)cc4)c3c2)cn1,XRLQTFRZFPJWKB-UHFFFAOYSA-N
rxn:4:175672:222742,COc1cc(-c2cccc(OC(F)(F)F)c2)ccc1-c1cc(C2CCNCC2)nc(C2CC2)c1,GDCFXXGSHAAZAF-UHFFFAOYSA-N
rxn:4:189202:222847,N#Cc1cc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)cc(C2CCCNC2)c1,KFPCWRZIOWDNCD-UHFFFAOYSA-N
rxn:4:189202:223000,Fc1cc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)ccc1C1CCCNC1,GUGROYVKMRQOBX-UHFFFAOYSA-N
rxn:4:189525:228247,CC(=O)c1ccc(F)c(-c2ccc(OCC3CCCC3)nc2)c1,NLWIZOJNAVBOAZ-UHFFFAOYSA-N
rxn:4:194934:223004,C#Cc1nc(Cl)ccc1-c1ccc(C2CCNCC2)c(F)c1,FCUNBGPUHWRESF-UHFFFAOYSA-N
rxn:4:195075:222925,O=[N+]([O-])c1cc(Cl)ccc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,NCEXYSTWDVKZOL-UHFFFAOYSA-N
rxn:4:195091:222925,O=[N+]([O-])c1ccc(F)c(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c1,UAVSSHGHVUUNFE-UHFFFAOYSA-N
rxn:4:195187:222925,O=[N+]([O-])c1ccc(F)c(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c1F,PLOAMYVSGYZUTE-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:4:195353:222803,COc1nc(F)ccc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,BUGQWNYSERFFMB-UHFFFAOYSA-N
rxn:4:200277:225839,O=[N+]([O-])c1ccc(OCCN2CCCC2)c(-c2cnc(-c3cccc(F)c3)nc2)c1,RNMRVUITEBIALY-UHFFFAOYSA-N
rxn:4:203146:227114,Cc1cc(C2CC2)cc(-c2cnc(OCC3CCC3)cn2)c1Cl,XBGKUGITSVGYJB-UHFFFAOYSA-N
rxn:4:203146:228377,Cc1cc(-c2cnc(OCC3CCC3)cn2)cc([N+](=O)[O-])c1,SSFITDLDRVHDIG-UHFFFAOYSA-N
rxn:4:203190:226337,N#Cc1cc(C2CC2)cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1Cl,PVVOFHZCQCHMHM-UHFFFAOYSA-N
rxn:4:203190:227989,CC#Cc1ccc(F)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,AZQQQVXEOQIMDR-UHFFFAOYSA-N
rxn:4:203190:228185,COCc1ccc(Cl)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,GGSIEVVKDARNPW-UHFFFAOYSA-N
rxn:4:203190:228414,COc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cc(Cl)c1F,NVCIOCLCJHHBTH-UHFFFAOYSA-N
rxn:4:205264:223104,Cc1cc([N+](=O)[O-])cc(-c2ccc(NC(=O)C(F)(F)F)cc2)c1C#N,ZYVIVGHCYXHZBD-UHFFFAOYSA-N
rxn:4:206243:225315,O=C(c1cncc(-c2cnc(-c3ccccc3F)nc2Cl)c1)N1CCC(F)(F)C1,UDNGPMAQQMZQNS-UHFFFAOYSA-N
rxn:4:208261:223000,C#Cc1ncc(-c2ccc(C3CCCNC3)c(F)c2)c(C)n1,WBIHVBLFQAFZHP-UHFFFAOYSA-N
rxn:4:208261:225192,C#Cc1ncc(-c2cc(OC3CCCCC3)ncc2F)c(C)n1,GVHFSLVZWVFMEN-UHFFFAOYSA-N
rxn:4:208261:225597,C#Cc1ncc(-c2ccc(OC3CCCCC3)nc2)c(C)n1,FSYRYXGTFDCXNF-UHFFFAOYSA-N
rxn:4:208261:225683,C#Cc1ncc(-c2ccc(C3CCCOC3)nc2C)c(C)n1,YUDHNQADYCXAPR-UHFFFAOYSA-N
rxn:4:208261:225730,C#Cc1ncc(-c2ccc(Cl)c(OCCCC)c2F)c(C)n1,LYUXOZIAURBCCV-UHFFFAOYSA-N
rxn:4:208302:225320,Cc1nc(C#N)ccc1-c1ccc(N2CCOCC2)c(F)c1F,KXZONNDJWPJNSQ-UHFFFAOYSA-N
rxn:4:209970:225683,Cc1nc(C2CCCOC2)ccc1-c1cc([N+](=O)[O-])c2cc[nH]c2c1,CAGXROQPJCTKQH-UHFFFAOYSA-N
rxn:4:210106:225881,N#Cc1cnc2c(F)cc(-c3ccc(C4CCOCC4)nc3F)cc2c1Cl,GMCPNEPSVUYUAA-UHFFFAOYSA-N
rxn:4:217282:225183,N#Cc1cc2nccn2cc1-c1ccc(OC2CCCCC2)nc1F,OKUMFSWGGICTAZ-UHFFFAOYSA-N
rxn:4:217340:225653,CC1CCCCN1c1ccc(-c2cc([N+](=O)[O-])cc3nc[nH]c23)cn1,FDEPZKRYQDSSRK-UHFFFAOYSA-N
rxn:4:217340:225683,Cc1nc(C2CCCOC2)ccc1-c1cc([N+](=O)[O-])cc2nc[nH]c12,CKCKRJYDVMDDFV-UHFFFAOYSA-N
rxn:4:217340:225868,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)c(F)c2)c2[nH]cnc2c1,QIYWBZVAPKWPQV-UHFFFAOYSA-N
rxn:4:217340:225869,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)c(Cl)c2)c2[nH]cnc2c1,GCYDWFWFNJKWFM-UHFFFAOYSA-N
rxn:5:177906:226685:228687,CCSc1ccc(-c2cccc(-c3ccc(-c4cnc(C5CCOCC5)nc4)c(C(=O)OC)c3)c2)cn1,IPPNUKPNYLNYQE-UHFFFAOYSA-N
rxn:4:179733:226414,CC(=O)c1cc(-c2ccc(C3=NCCCO3)cc2)cc(C(C)(F)F)c1,KTGQVBXDRHDDGJ-UHFFFAOYSA-N
rxn:4:185742:226387,O=[N+]([O-])c1cc(F)c(OCC(F)(F)F)c(-c2cncc(-c3ccncc3)c2)c1,PZXSDCAOBCDNIU-UHFFFAOYSA-N
rxn:4:189198:226155,CC(=O)c1cc(-c2ccc(-c3cccc(OC(F)(F)F)c3)nc2)cc(C2CC2)c1,FTBNROZUMQOTTI-UHFFFAOYSA-N
rxn:4:195081:222925,O=[N+]([O-])c1cc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)ccc1F,ZCCLLVZRLQOUOX-UHFFFAOYSA-N
rxn:4:195152:222925,Fc1cc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c(F)cc1N=C=S,JLJIFKNNXVFWKR-UHFFFAOYSA-N
rxn:4:195252:222925,Fc1cc(C(F)(F)F)nc(F)c1-c1ccc(C2CNC2)c(C(F)(F)F)c1,VIIBMVXBIHZLJP-UHFFFAOYSA-N
rxn:4:195434:222925,CC(=O)c1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c(Cl)n1,PVVPHBABSHXNSK-UHFFFAOYSA-N
rxn:4:198227:222803,Cc1nc(Cl)ccc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,KFFLFIJJKZFEDX-UHFFFAOYSA-N
rxn:4:202851:226340,N#Cc1cc(-c2cnc(OCC(F)F)nc2)c(Cl)c(C2CC2)c1,JXUSYHYLNIVFHU-UHFFFAOYSA-N
rxn:4:203146:228406,COc1ccc(F)c(-c2cnc(OCC3CCC3)cn2)c1F,JLIVFJMDEPRVJF-UHFFFAOYSA-N
rxn:4:203190:227326,COC(=O)c1ccc(C)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,JFAPEMUDZFFSGW-UHFFFAOYSA-N
rxn:4:203190:227586,CCOc1ccc(Cl)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1F,DUOGLRVZGDGPNT-UHFFFAOYSA-N
rxn:4:203190:228118,COc1cccc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1C#N,FZXMBTALXVMTCY-UHFFFAOYSA-N
rxn:4:203190:228224,Cc1cc(C#N)cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1Cl,JJGCUNQVDFPPBB-UHFFFAOYSA-N
rxn:4:203190:228377,Cc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cc([N+](=O)[O-])c1,BDCHROUARJPMIZ-UHFFFAOYSA-N
rxn:4:203190:228749,N#Cc1ccc(F)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,BUYDRJBDOUMPQB-UHFFFAOYSA-N
rxn:4:206243:225844,O=C(c1cncc(-c2cnc(-c3ccccc3)nc2Cl)c1)N1CCC(F)(F)C1,JSASSCXZMWWUHH-UHFFFAOYSA-N
rxn:4:208261:225536,C#Cc1ncc(-c2ccc(OCC(C)C)c(C#N)c2)c(C)n1,PCXOHNKDFYSFGE-UHFFFAOYSA-N
rxn:4:208261:225549,C#Cc1ncc(-c2ccc(F)c(C(=O)CCCC)c2)c(C)n1,OEAUXMPLUNARPY-UHFFFAOYSA-N
rxn:4:208261:225554,C#Cc1ncc(-c2ccc(OC(C)(C)C)c(C#N)c2)c(C)n1,CFQXLNWTFRYJKY-UHFFFAOYSA-N
rxn:4:208315:225802,Cc1c(-c2ccc(OC3CCCC3)nc2F)cnc(Cl)c1C#N,DNPXVXRXFNPEGG-UHFFFAOYSA-N
rxn:4:208592:225320,Fc1c(-c2ccc(C3CC3(F)F)nn2)ccc(N2CCOCC2)c1F,QSSWBLPHSNGUFJ-UHFFFAOYSA-N
rxn:4:210224:225802,O=[N+]([O-])c1cc(-c2ccc(OC3CCCC3)nc2F)c2ncccc2c1,ZRZPEBFQKXUBFT-UHFFFAOYSA-N
rxn:4:210224:225881,O=[N+]([O-])c1cc(-c2ccc(C3CCOCC3)nc2F)c2ncccc2c1,OKMNQFYDINPVFK-UHFFFAOYSA-N
rxn:4:210248:225881,O=[N+]([O-])c1cc(-c2ccc(C3CCOCC3)nc2F)c2cccnc2c1,BRTJPVJTBPRZES-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:4:217311:224573,CC1CCCCN1c1ccc(-c2cc([N+](=O)[O-])cc3cn[nH]c23)c(C#N)c1,NUONLKRUCIHNGB-UHFFFAOYSA-N
rxn:4:217338:225336,O=[N+]([O-])c1cc(-c2ccc(COCC(F)(F)F)cc2F)c2cn[nH]c2c1,BMIYJUQIEMONDJ-UHFFFAOYSA-N
rxn:4:217338:225654,CC1CCCN(c2ccc(-c3cc([N+](=O)[O-])cc4[nH]ncc34)cn2)C1,DQZFIUWECFSQHE-UHFFFAOYSA-N
rxn:4:217340:224705,CC1CCN(c2ccc(-c3cc([N+](=O)[O-])cc4nc[nH]c34)c(F)c2F)CC1,HUFBJKWQYGZSPW-UHFFFAOYSA-N
rxn:5:177729:228503:228571,CN(C)c1ccc(-c2cc(-c3ccc4c(c3)CCC4)ccc2C(=O)OC(C)(C)C)cc1,ABMGMNAUBBKRET-UHFFFAOYSA-N
rxn:4:181212:224953,CC(=O)c1ccc(F)c(-c2ccc(OCC3CCCCC3)nc2)c1,USZKHLDAAOHFHS-UHFFFAOYSA-N
rxn:4:188853:226155,CC(=O)c1cc(-c2ccc(C(=O)OC(C)C)nc2)cc(C2CC2)c1,PXXZXILLJRZPCI-UHFFFAOYSA-N
rxn:4:195062:222925,FC(F)(F)c1cc(-c2ccc(N=C=S)cc2Cl)ccc1C1CNC1,VLDIHXGDVIMGQR-UHFFFAOYSA-N
rxn:4:195066:223003,Fc1cc(N=C=S)ccc1-c1ccc(Cl)c(C2CCNCC2)c1,GEHBEBYDGDIHFW-UHFFFAOYSA-N
rxn:4:195066:223005,Fc1cc(N=C=S)ccc1-c1ccc(C2CCNCC2)c(Cl)c1,OKTRRZCRODSUEL-UHFFFAOYSA-N
rxn:4:195206:222985,Cc1nc(C2CCCNC2)ccc1-c1nccc(C(F)(F)F)c1Cl,LATPXHWAOZDLKH-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:4:199459:224390,CCOC(=O)Cc1cc(C#N)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1[N+](=O)[O-],ZYHRRGSMIXKJMI-UHFFFAOYSA-N
rxn:4:201290:226155,CCCCOc1cnc(-c2cc(C(C)=O)cc(C3CC3)c2)cn1,NAAHLRPBNBAPHL-UHFFFAOYSA-N
rxn:4:201290:226340,CCCCOc1cnc(-c2cc(C#N)cc(C3CC3)c2Cl)cn1,BNZDSWZVUXTYNG-UHFFFAOYSA-N
rxn:4:203095:226155,CC(=O)c1cc(-c2cnc(OCC(C)C)cn2)cc(C2CC2)c1,POCOGBAQVDQNIO-UHFFFAOYSA-N
rxn:4:203146:227117,Cc1cc(C2CC2)cc(-c2cnc(OCC3CCC3)cn2)c1F,SONWPALXXOUBJF-UHFFFAOYSA-N
rxn:4:203146:227989,CC#Cc1ccc(F)c(-c2cnc(OCC3CCC3)cn2)c1,VWTRAXYRDKXAHK-UHFFFAOYSA-N
rxn:4:203146:228224,Cc1cc(C#N)cc(-c2cnc(OCC3CCC3)cn2)c1Cl,MBEMCHLXRHXUFV-UHFFFAOYSA-N
rxn:4:203190:227107,Cc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(F)c(C2CC2)c1,SNPLFCDLIABLBL-UHFFFAOYSA-N
rxn:4:203190:227961,Cc1nc(C2CC2)ccc1-c1cnc(OCC2CC(F)(F)C2)nc1,UDXVAQMQHUCQIZ-UHFFFAOYSA-N
rxn:4:203190:228139,COc1cc(C#N)cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,QSNHVWMZYQCEGV-UHFFFAOYSA-N
rxn:4:203190:228331,CCOc1nccc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1Cl,OMQXYCAOLVVFCQ-UHFFFAOYSA-N
rxn:4:203190:228473,O=[N+]([O-])c1ccc(F)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,RHSASUGCMKJRJJ-UHFFFAOYSA-N
rxn:4:205689:226340,N#Cc1cc(-c2cnc(OC3CCOC3)nc2Cl)c(Cl)c(C2CC2)c1,IQJOVHFLXTVXKJ-UHFFFAOYSA-N
rxn:4:208704:222925,CC(C)n1cnc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c1F,VDBXPGJRDSEDKP-UHFFFAOYSA-N
rxn:4:209969:225683,Cc1nc(C2CCCOC2)ccc1-c1cc([N+](=O)[O-])cc2[nH]ccc12,NWEAXVIAHZGCIU-UHFFFAOYSA-N
rxn:4:216510:225201,Cc1nn(C)c(-c2ccc(OC3CCCC3)c(F)c2F)c1C#N,OTKVZVLMUCSBPT-UHFFFAOYSA-N
rxn:4:217223:225191,N#Cc1cc(-c2cnc(OC3CCCCC3)cc2F)c2nc[nH]c2c1,VEZOSLKWJLOHTP-UHFFFAOYSA-N
rxn:4:217311:225209,Cc1nc(N2CCCCC2C)ncc1-c1cc([N+](=O)[O-])cc2cn[nH]c12,NONOAZYHJCNNDC-UHFFFAOYSA-N
rxn:4:217338:225320,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)c(F)c2F)c2cn[nH]c2c1,KKEORJASRCTJMC-UHFFFAOYSA-N
rxn:4:217340:225831,Cc1cc(-c2cc([N+](=O)[O-])cc3nc[nH]c23)cnc1N1CCOCC1,VWRFKYAONVNMSX-UHFFFAOYSA-N
rxn:4:217340:225894,O=[N+]([O-])c1cc(-c2cccc(COCC(F)(F)F)c2)c2[nH]cnc2c1,DGMBBZSHXDVOJK-UHFFFAOYSA-N
rxn:5:177907:229002:226130,COC(=O)c1cc(-c2ccc(-c3ccc(CN4CCCC4)cc3)cc2)ccc1-c1ccc(OC)cc1,ZODFPFWWLVOTFR-UHFFFAOYSA-N
rxn:4:175955:222405,CCc1cc(-c2cccc(C3NC(=O)NC3=O)c2)ccc1-c1cccc(C(=O)OC)c1,AEEFABVVSUZFPA-UHFFFAOYSA-N
rxn:4:179733:225881,CC(=O)c1cc(-c2ccc(C3CCOCC3)nc2F)cc(C(C)(F)F)c1,HQBGCQCDWGEHNI-UHFFFAOYSA-N
rxn:4:185705:226155,COC(=O)COc1ccc(-c2cc(C(C)=O)cc(C3CC3)c2)cn1,JMYPOTSCRFLELM-UHFFFAOYSA-N
rxn:4:188687:226155,CC(=O)c1cc(-c2ccc(OCC3CC3)cn2)cc(C2CC2)c1,VTRZZEYBQBIJAE-UHFFFAOYSA-N
rxn:4:189399:224001,COc1ccc(CN(C)C)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)c(Cl)c1,PEAPMKCDUJAVIV-UHFFFAOYSA-N
rxn:4:192841:222405,O=C1NC(=O)C(c2cccc(-c3cc(Cl)c(-c4ccc(C(F)(F)F)cc4)cn3)c2)N1,XDLCPNGNDSTJGV-UHFFFAOYSA-N
rxn:4:193265:226822,O=C(c1c(Cl)ccc(-c2cnc(-c3cccs3)nc2Cl)c1F)N1CCOCC1,MGJSKXFKFSKCIF-UHFFFAOYSA-N
rxn:4:195062:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(N=C=S)cc1Cl,ICPXINCYUFTKGJ-UHFFFAOYSA-N
rxn:4:195207:223004,Fc1cc(-c2cnc(C(F)(F)F)cc2Cl)ccc1C1CCNCC1,GYSKEWDWAJRNJM-UHFFFAOYSA-N
rxn:4:195317:222803,COc1ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(Cl)n1,CJADKDUTLDGYCX-UHFFFAOYSA-N
rxn:4:195392:222925,C#Cc1cc(C)c(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cn1,OKQXFRRLEWWGNP-UHFFFAOYSA-N
rxn:4:195624:223000,Cc1cc(-c2ccc(C3CCCNC3)c(F)c2)cc([N+](=O)[O-])c1F,PZEXHKICJPYDKE-UHFFFAOYSA-N
rxn:4:203006:226340,N#Cc1cc(-c2cnc(OCC3CC3)cn2)c(Cl)c(C2CC2)c1,VPQNYQIPEZPPTC-UHFFFAOYSA-N
rxn:4:203154:228447,Fc1c(-c2cnc(OCC3CCC3)nc2)cccc1C(F)F,RDMYMDWNTSYOEN-UHFFFAOYSA-N
rxn:4:203190:226513,COC(=O)c1cc(C#N)cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,NZESWUHXAKLIGH-UHFFFAOYSA-N
rxn:4:203513:228021,CC(=O)c1cc(C)cc(-c2cnc(OCC3CCOCC3)nc2)c1,QAUDYXAPWURNFQ-UHFFFAOYSA-N
rxn:4:203513:228224,Cc1cc(C#N)cc(-c2cnc(OCC3CCOCC3)nc2)c1Cl,KFOWFYAZSZZYKG-UHFFFAOYSA-N
rxn:4:206027:226340,N#Cc1cc(-c2cnc(OC3CCCC3)cn2)c(Cl)c(C2CC2)c1,ROTYISOHOBOLEL-UHFFFAOYSA-N
rxn:4:206437:225835,O=C(c1cnc(Cl)c(-c2cnc(-c3ccc(F)cc3)nc2)c1)N1CCSCC1,YYRLODDCRGCJME-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:4:208261:225613,C#Cc1ncc(-c2ccnc(OC3CCCCC3)c2)c(C)n1,DTPOKQPGRYSCAQ-UHFFFAOYSA-N
rxn:4:208261:225677,C#Cc1ncc(-c2ccc(C3CCCCC3)nc2F)c(C)n1,CJHMDTCBVLZXPP-UHFFFAOYSA-N
rxn:4:210209:225802,COc1cc(-c2ccc(OC3CCCC3)nc2F)cn2ncc(Cl)c12,CJNHXCPYPJCKDP-UHFFFAOYSA-N
rxn:4:210242:225881,Cc1nc2cc(-c3ccc(C4CCOCC4)nc3F)cc([N+](=O)[O-])c2o1,ORFZWMQGQMUFQO-UHFFFAOYSA-N
rxn:4:210326:225320,Cc1cc2c(C#N)cc(-c3ccc(N4CCOCC4)c(F)c3F)cc2[nH]1,AFCOSYNIKPEUMR-UHFFFAOYSA-N
rxn:4:210435:225802,Cc1cc2c([N+](=O)[O-])cc(-c3ccc(OC4CCCC4)nc3F)cc2[nH]1,OSYPXXPLVVUKGG-UHFFFAOYSA-N
rxn:4:217270:225191,N#Cc1cnc2cc(-c3cnc(OC4CCCCC4)cc3F)c[nH]c1-2,KDJLGQWVNRKTLY-UHFFFAOYSA-N
rxn:4:217340:225336,O=[N+]([O-])c1cc(-c2ccc(COCC(F)(F)F)cc2F)c2[nH]cnc2c1,GGKVGMIHFNWGBD-UHFFFAOYSA-N
rxn:4:217545:225217,Cc1c([N+](=O)[O-])cc(-c2cnc(N3CCCC(C)C3)cc2F)c2[nH]ncc12,SCOHYZZDKHPJIM-UHFFFAOYSA-N
rxn:4:180052:222859,CN(C)CCNC(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1,DDLTVSXHKZFGLV-UHFFFAOYSA-N
rxn:4:185691:226155,CC(=O)c1cc(-c2ccc(OCC(F)(F)F)c(C#N)c2)cc(C2CC2)c1,MCLDBWPCYGMFBN-UHFFFAOYSA-N
rxn:4:188414:226155,CCOC(=O)c1ncc(-c2cc(C(C)=O)cc(C3CC3)c2)cc1F,VHHWZFSLESFBBY-UHFFFAOYSA-N
rxn:4:188479:225315,COC(=O)c1cc(-c2cnc(-c3ccccc3F)nc2Cl)ncc1C(F)(F)F,LMORHKVXZDHBIO-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:4:191281:222991,OC1CCCN(c2ccc(-c3nccc(OC(F)F)c3Cl)cc2)C1,PDKCXUJFLDYPHZ-UHFFFAOYSA-N
rxn:4:191677:222811,CCOc1cc(Cl)ncc1-c1cc(Cl)nc(NC(=O)OC(C)(C)C)c1,FEDMGWVTRIRDLJ-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:4:195184:222925,O=[N+]([O-])c1cc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cc(F)c1F,HTJNNRYIXKYNJX-UHFFFAOYSA-N
rxn:4:195407:222925,FC(F)(F)c1cc(-c2cnc(C3COC3)s2)ccc1C1CNC1,BNPIUJITFPMUBH-UHFFFAOYSA-N
rxn:4:203100:226155,CCCOc1ncc(-c2cc(C(C)=O)cc(C3CC3)c2)c(C)n1,ZMZDYAQHURJHDY-UHFFFAOYSA-N
rxn:4:203190:227207,O=C1CCOc2c1cccc2-c1cnc(OCC2CC(F)(F)C2)nc1,PAYRAIRAJVWIQH-UHFFFAOYSA-N
rxn:4:203190:227460,Cn1cnc2cc(-c3cnc(OCC4CC(F)(F)C4)nc3)c(F)cc21,FZDFHHAGSFAFBH-UHFFFAOYSA-N
rxn:4:203190:227769,COc1ncc([N+](=O)[O-])cc1-c1cnc(OCC2CC(F)(F)C2)nc1,QZJBGJRDMMWARB-UHFFFAOYSA-N
rxn:4:203190:228126,COc1ccc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(C#N)c1,IOUIRUSCOFQWEL-UHFFFAOYSA-N
rxn:4:203190:228325,COc1cc(OC)c(-c2cnc(OCC3CC(F)(F)C3)nc2)cn1,QDYFMICBWBADGT-UHFFFAOYSA-N
rxn:4:203190:228375,N#Cc1ccc(F)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1F,ZNRDXLOXPPENFY-UHFFFAOYSA-N
rxn:4:203190:228748,COc1cc(C)c(-c2cnc(OCC3CC(F)(F)C3)nc2)cn1,CLOQRLUBWLDMCA-UHFFFAOYSA-N
rxn:4:205341:226340,N#Cc1cc(-c2cnc(OC3COC3)nc2)c(Cl)c(C2CC2)c1,QBADJNNWNNXZOG-UHFFFAOYSA-N
rxn:4:206243:225837,O=C(c1cncc(-c2cnc(-c3ccc(Cl)cc3)nc2)c1)N1CCC(F)(F)C1,WAQCUGQCPKRYOP-UHFFFAOYSA-N
rxn:4:206243:225855,O=C(c1cncc(-c2cnc(-c3cccc(Cl)c3)nc2)c1)N1CCC(F)(F)C1,VFOLDDBDHHCUNR-UHFFFAOYSA-N
rxn:4:208261:225601,C#Cc1ncc(-c2ccc(C3(C#N)CCC3)cc2F)c(C)n1,VIUUPIQKEUAMSM-UHFFFAOYSA-N
rxn:4:209963:225766,CCCOc1c(F)cc(-c2cc([N+](=O)[O-])cc3cc[nH]c23)c(C)c1F,FCTDAVXVOFYAFW-UHFFFAOYSA-N
rxn:4:217285:225199,N#Cc1c(-c2cc(F)c(OC3CCCC3)c(F)c2)ccc2[nH]ncc12,LUKJASRDXSNSNV-UHFFFAOYSA-N
rxn:4:217311:225677,O=[N+]([O-])c1cc(-c2ccc(C3CCCCC3)nc2F)c2[nH]ncc2c1,AQBLMPRPLYASDD-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:4:217340:225766,CCCOc1c(F)cc(-c2cc([N+](=O)[O-])cc3nc[nH]c23)c(C)c1F,BDRWUQZBKGREAN-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:5:191504:226431:228921,COC(=O)c1cc(-c2ccc(C(F)F)nc2)cc(-c2ccc(N3CCCC3)c(F)c2)n1,YUSJCRPNAJJAAH-UHFFFAOYSA-N
rxn:4:178791:226572,C#Cc1ccc(OC)c(-c2cnc(OC3CCCC3)nc2)c1,SWBZROHWEHFOFL-UHFFFAOYSA-N
rxn:4:185753:226623,FC(F)(F)C(Oc1ccncc1-c1cnc(-c2cccnc2)nc1)C(F)(F)F,HXEPAKXVEINOOP-UHFFFAOYSA-N
rxn:4:189117:225315,O=C(CC1OCCO1)c1cncc(-c2cnc(-c3ccccc3F)nc2Cl)c1,RFQBOGNLWDANEL-UHFFFAOYSA-N
rxn:4:193122:225229,Cc1cccc(-c2ncc(-c3cc(C(=O)N4CCCC4)cc(F)c3F)c(Cl)n2)c1,YLFGXPGIKSGDLZ-UHFFFAOYSA-N
rxn:4:194979:222803,N#Cc1cc(F)c(F)cc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,MDQNEFXACPOPAG-UHFFFAOYSA-N
rxn:4:195128:223000,Fc1cc(-c2cnc(F)c(C(F)F)c2)ccc1C1CCCNC1,WMZVUJAJJDKETG-UHFFFAOYSA-N
rxn:4:195316:223000,COc1nc(Cl)ccc1-c1ccc(C2CCCNC2)c(F)c1,MWBWOXBUHIHOIA-UHFFFAOYSA-N
rxn:4:195539:222925,CCc1ncc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cc1F,XODHWZOKLANAFV-UHFFFAOYSA-N
rxn:4:201658:224390,Cc1cc(C(=O)CC#N)c(C)n1-c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,JPRTWECQPVCHIC-UHFFFAOYSA-N
rxn:4:202951:224014,COc1cc([N+](=O)[O-])cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)c1C#N,NSSZFFGJXLMEHC-UHFFFAOYSA-N
rxn:4:203146:228447,Fc1c(-c2cnc(OCC3CCC3)cn2)cccc1C(F)F,HKDAMEZCSUVKTC-UHFFFAOYSA-N
rxn:4:203154:227980,Fc1cc(C2CC2)ccc1-c1cnc(OCC2CCC2)nc1,KQYXASDTIPRGDF-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:4:203190:226777,Cc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cc(OC(F)F)c1F,FNHPVSJMWAUTCW-UHFFFAOYSA-N
rxn:4:203190:226783,COc1cc(F)c(F)c(OC)c1-c1cnc(OCC2CC(F)(F)C2)nc1,FOIQORVMRGXVBD-UHFFFAOYSA-N
rxn:4:203190:228218,Fc1cnc(C2CC2)cc1-c1cnc(OCC2CC(F)(F)C2)nc1,VXEJFUSMSJFHGJ-UHFFFAOYSA-N
rxn:4:203190:228249,COc1c(C)cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cc1Cl,PFVQHCHZRHULFP-UHFFFAOYSA-N
rxn:4:203190:228369,Cc1ccc([N+](=O)[O-])cc1-c1cnc(OCC2CC(F)(F)C2)nc1,DFEAQEWXOBKXJU-UHFFFAOYSA-N
rxn:4:203190:228741,N#Cc1ccc(Cl)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,WVXUCQDPUVCWDY-UHFFFAOYSA-N
rxn:4:208240:225536,CC(C)COc1ccc(-c2cc([N+](=O)[O-])cc[n+]2[O-])cc1C#N,QZKWIUXECCQAQX-UHFFFAOYSA-N
rxn:4:208257:225201,CCn1cnc(-c2ccc(OC3CCCC3)c(F)c2F)c1F,DNZYSVYJDZHOBI-UHFFFAOYSA-N
rxn:4:208271:225201,Cc1cc(C#N)cnc1-c1ccc(OC2CCCC2)c(F)c1F,HWBVKELAWCZHCM-UHFFFAOYSA-N
rxn:4:208418:222925,FC(F)(F)c1cc(-c2cnn(C3CC3(F)F)c2)ccc1C1CNC1,IDBVREOEXFYMFR-UHFFFAOYSA-N
rxn:4:209970:225218,CC1CCCN(c2ncc(-c3cc([N+](=O)[O-])c4cc[nH]c4c3)cc2Cl)C1,GVEHTZXJFHPDKQ-UHFFFAOYSA-N
rxn:4:216049:225201,COc1ncc2c(C#N)c[nH]c2c1-c1ccc(OC2CCCC2)c(F)c1F,XSIVGDDWKJNBDF-UHFFFAOYSA-N
rxn:4:217234:225201,N#Cc1cc2c(-c3ccc(OC4CCCC4)c(F)c3F)cncc2[nH]1,XWLMAFHIENRBEQ-UHFFFAOYSA-N
rxn:4:217257:225197,N#Cc1ncc(-c2cc(F)c(OC3CCCC3)c(Cl)c2)c2cc[nH]c12,HYWVWVCOYSJVHQ-UHFFFAOYSA-N
rxn:4:217275:225199,N#Cc1nc2[nH]ccc2cc1-c1cc(F)c(OC2CCCC2)c(F)c1,LPZKHIWOZOWZOV-UHFFFAOYSA-N
rxn:4:217357:225912,CCCOc1c(F)cc(F)c(-c2cc([N+](=O)[O-])c3c(Cl)n[nH]c3c2)c1F,MFKGNXUGGAOFII-UHFFFAOYSA-N
rxn:4:217545:225654,Cc1c([N+](=O)[O-])cc(-c2ccc(N3CCCC(C)C3)nc2)c2[nH]ncc12,QTVKOERMOZMPIL-UHFFFAOYSA-N
rxn:4:219712:225908,CCOc1ccc(C(F)(F)F)cc1-c1ccc(-c2noc(Cn3c(=O)n(C(C)C)c(=O)c4ccccc43)n2)cc1,UVWDCODMSMJLGH-UHFFFAOYSA-N
rxn:4:180084:227227,CC(=O)c1cc(-c2ccc(OCC3CC3)nc2)cc(C(C)C)c1,AEVFUVQTPDGMSV-UHFFFAOYSA-N
rxn:4:181218:225597,CC(=O)c1cc(F)cc(-c2ccc(OC3CCCCC3)nc2)c1,GYEPQRSFEPXBQN-UHFFFAOYSA-N
rxn:4:181979:222807,Cc1cc(-c2cc(C(=O)NC3CC3)cc([N+](=O)[O-])c2)ccc1-c1ccc(F)cc1,PPGMBZRYSCCSNI-UHFFFAOYSA-N
rxn:4:186351:225835,CN(C)Cc1cc(OC(F)(F)F)cc(-c2cnc(-c3ccc(F)cc3)nc2)c1,URWXFLXZCCXXLL-UHFFFAOYSA-N
rxn:4:190153:224001,COc1c(Cl)cc(C(=O)N2CCC(F)CC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)c(Cl)c1,DAZKSPPXOVZTMS-UHFFFAOYSA-N
rxn:4:191709:224001,COc1ccc([N+](=O)[O-])cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)c(Cl)c1,PKSXYIRVKLITBX-UHFFFAOYSA-N
rxn:4:193564:226816,Cc1cc(C(=O)N2CCSCC2)ccc1-c1cnc(-c2ccoc2)nc1Cl,FSTBWVZBAMXVIY-UHFFFAOYSA-N
rxn:4:193565:226816,Cc1cc(C(=O)N2CCSCC2)cc(-c2cnc(-c3ccoc3)nc2Cl)c1,YFMOHACCNOVHKG-UHFFFAOYSA-N
rxn:4:195058:222925,FC(F)c1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cn1,RAJZZRSXRVIULV-UHFFFAOYSA-N
rxn:4:195157:225217,CC1CCCN(c2cc(F)c(-c3cc(Cl)c(F)c([N+](=O)[O-])c3)cn2)C1,GICZBZYUPVEEHP-UHFFFAOYSA-N
rxn:4:195163:222925,O=[N+]([O-])c1c(-c2ccc(C3CNC3)c(C(F)(F)F)c2)ccc(Cl)c1F,OCYQACATPMAQBN-UHFFFAOYSA-N
rxn:4:201294:226340,N#Cc1cc(-c2cnc(OCC3CC3)c(C#N)c2)c(Cl)c(C2CC2)c1,BAGZVHOGMUNOLD-UHFFFAOYSA-N
rxn:4:201677:224001,N#CCC(=O)C1CCCN(c2cccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)c(Cl)c3)c2F)C1=O,HIOJHYCLTNSKIR-UHFFFAOYSA-N
rxn:4:203146:228247,CC(=O)c1ccc(F)c(-c2cnc(OCC3CCC3)cn2)c1,OMHQVUPZWFABID-UHFFFAOYSA-N
rxn:4:203190:225067,Cc1cc(F)ccc1-c1cncc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,VUWDUMQAKSFHSB-UHFFFAOYSA-N
rxn:4:203190:225778,N#Cc1cc(-n2cccn2)ccc1-c1cnc(OCC2CC(F)(F)C2)nc1,NYKXXHWBNIAGHR-UHFFFAOYSA-N
rxn:4:203190:225857,Cc1ccn(-c2cc(F)cc(-c3cnc(OCC4CC(F)(F)C4)nc3)c2)n1,HFIBOFRNNYCMKX-UHFFFAOYSA-N
rxn:4:203190:226205,COc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c2ncccc2c1,LTRFCSYYHNMERZ-UHFFFAOYSA-N
rxn:4:203190:227137,CCn1cnc2cc(-c3cnc(OCC4CC(F)(F)C4)nc3)ccc21,ZPNIOBJASOBLSI-UHFFFAOYSA-N
rxn:4:203190:227447,Fc1ccc(C2CC2)c(F)c1-c1cnc(OCC2CC(F)(F)C2)nc1,ZRPTYJFJZVJHHU-UHFFFAOYSA-N
rxn:4:203190:227957,Cc1nc(C(C)C)ccc1-c1cnc(OCC2CC(F)(F)C2)nc1,ZQNZLVMZBIAWTF-UHFFFAOYSA-N
rxn:4:203190:228246,CC(=O)c1ccc(Cl)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,CYCQKYPKSOADHE-UHFFFAOYSA-N
rxn:4:203190:228438,COc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cc(F)c1Cl,MGXRJNSQYDYXBQ-UHFFFAOYSA-N
rxn:4:203190:228455,COc1ncc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(OC)n1,LKGUFHOZEBFXDA-UHFFFAOYSA-N
rxn:4:206055:226340,N#Cc1cc(-c2cnc(OC3CCCC3)nc2Cl)c(Cl)c(C2CC2)c1,CLRRMPAQMZULQP-UHFFFAOYSA-N
rxn:4:209970:224705,CC1CCN(c2ccc(-c3cc([N+](=O)[O-])c4cc[nH]c4c3)c(F)c2F)CC1,WTNQTUDFSYRETN-UHFFFAOYSA-N
rxn:4:210118:225881,N#Cc1nccc2c(F)c(F)c(-c3ccc(C4CCOCC4)nc3F)cc12,BHNRTYUBIUSVPG-UHFFFAOYSA-N
rxn:4:214695:226927,CCN1CCN(Cc2ccc(-c3c(C)c(C)c(C)c(C)c3C)nc2)CC1,FHUNTDSLFYONFM-UHFFFAOYSA-N
rxn:4:217340:224977,N#Cc1cc(-c2cc([N+](=O)[O-])cc3nc[nH]c23)ccc1N1CCCCC1,LBLGEKZLWIJNNC-UHFFFAOYSA-N
rxn:4:217340:225767,CC(C)COc1c(F)cc(-c2cc([N+](=O)[O-])cc3nc[nH]c23)cc1F,BNVBGIQXLMOXPE-UHFFFAOYSA-N
rxn:4:175672:222776,COc1cc(-c2cccc(OC(F)(F)F)c2)ccc1-c1ccc(CN2CCC(O)CC2)cc1F,DPGWIVQXXDWRSQ-UHFFFAOYSA-N
rxn:4:175672:222855,COc1cc(-c2ccc(-c3cccc(OC(F)(F)F)c3)cc2OC)cc(C2CCCNC2)c1,ODQRFRYDEBVJJK-UHFFFAOYSA-N
rxn:4:181040:223062,Fc1cc(C2CCNCC2)ncc1-c1ccc(C(F)(F)F)c(F)c1F,GXHZKWVGJDCTHC-UHFFFAOYSA-N
rxn:4:184426:225839,CCOC(=O)c1cc(-c2cnc(-c3cccc(F)c3)nc2)cc(C#N)c1C(F)F,HRYOVJQSHATCSH-UHFFFAOYSA-N
rxn:4:186659:224014,COc1cc(C(=O)ON2C(=O)CCC2=O)ccc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1Cl,FTZCCKZJZIPATM-UHFFFAOYSA-N
rxn:4:189202:223001,Fc1ccc(C2CCCNC2)cc1-c1ccc(-c2ccc(OC(F)(F)F)cc2)nc1,ZMBZAOQNMMHRNR-UHFFFAOYSA-N
rxn:4:190158:226814,COC(=O)c1cc(-c2cnc(-c3ccco3)nc2Cl)cc(N2CCC(F)(F)CC2)c1,LYDPHXWEDREINP-UHFFFAOYSA-N
rxn:4:195062:223000,Fc1cc(-c2ccc(N=C=S)cc2Cl)ccc1C1CCCNC1,YQTSEXGPHLACHU-UHFFFAOYSA-N
rxn:4:195075:223002,O=[N+]([O-])c1cc(Cl)ccc1-c1ccc(C2CCNCC2)cc1F,MRQDNIIHKBJVHY-UHFFFAOYSA-N
rxn:4:195101:222925,FC(F)c1cnc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c(Cl)c1,WZYWTADSSIQIST-UHFFFAOYSA-N
rxn:4:195174:222925,O=[N+]([O-])c1ccc(F)c(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c1Cl,DAYFTIJQAHFHSG-UHFFFAOYSA-N
rxn:4:195643:223128,Cc1cc([N+](=O)[O-])cc(-c2ccc(CNC3CC3)c(F)c2)c1F,PXIPTOIQZIVNTN-UHFFFAOYSA-N
rxn:4:195858:222803,FC(F)(F)c1cc(-c2ccc(C3CC3(F)F)cn2)ccc1C1CCNC1,ZGOBHPBXLGHIPA-UHFFFAOYSA-N
rxn:4:201290:226834,CCCCOc1cnc(-c2cncc(OCC(F)(F)F)c2)cn1,QEGYDLLSIQLHIS-UHFFFAOYSA-N
rxn:4:201290:227107,CCCCOc1cnc(-c2cc(C)cc(C3CC3)c2F)cn1,BPQIAEXFEAZDRO-UHFFFAOYSA-N
rxn:4:201295:226340,N#Cc1cc(-c2ccc(OCC3CC3)nc2C#N)c(Cl)c(C2CC2)c1,GLOHMFQWFASGLQ-UHFFFAOYSA-N
rxn:4:203146:228440,COc1cc(Cl)c(F)c(-c2cnc(OCC3CCC3)cn2)c1,QVGSKZSEVLTNRV-UHFFFAOYSA-N
rxn:4:203190:226221,Cc1c(Cl)c(-c2cnc(OCC3CC(F)(F)C3)nc2)cc2cccnc12,XULPQCBXIUJQIA-UHFFFAOYSA-N
rxn:4:203190:228019,CC(=O)c1ccc(C)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,TVNZMEKIKZEFPI-UHFFFAOYSA-N
rxn:4:203190:228178,COCc1ccc(F)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,KZJKJVOLBZKZDM-UHFFFAOYSA-N
rxn:4:203190:228867,CCc1nc(OC)c(-c2cnc(OCC3CC(F)(F)C3)nc2)s1,YNTLKRKKVXIRGI-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:4:208261:225540,C#Cc1ncc(-c2ccc(C#N)c(OCC(C)C)c2)c(C)n1,MISAWGGYSHZOHH-UHFFFAOYSA-N
rxn:4:208333:222925,Cc1c(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cnn1C(F)(F)F,DVCWMLMCBDRMLW-UHFFFAOYSA-N
rxn:4:216407:225201,Cn1cc(-c2ccc(OC3CCCC3)c(F)c2F)nc1C#N,PROKSXFRPBOJBH-UHFFFAOYSA-N
rxn:4:217311:225210,Cc1nc(N2CCC(C)CC2)ncc1-c1cc([N+](=O)[O-])cc2cn[nH]c12,IMNSOVXYRGEYAK-UHFFFAOYSA-N
rxn:4:217311:225661,Cc1cc(N2CCOCC2)ccc1-c1cc([N+](=O)[O-])cc2cn[nH]c12,DCQYXYZVDCDPBZ-UHFFFAOYSA-N
rxn:4:217456:225320,COc1cc(-c2ccc(N3CCOCC3)c(F)c2F)cc2nn[nH]c12,CYTZDKVKJCCKFH-UHFFFAOYSA-N
rxn:4:217550:225234,Cc1nc2c([N+](=O)[O-])cc(-c3ccc(N4CCCCC4)c(F)c3F)cc2[nH]1,QTLCNTBKACYPOR-UHFFFAOYSA-N
rxn:4:217562:225320,Cn1ncc2c(-c3ccc(N4CCOCC4)c(F)c3F)cc([N+](=O)[O-])cc21,FFEKWBPYKJIOKE-UHFFFAOYSA-N
rxn:5:194243:228691:227438,CCOc1ccc(-c2ccc3cc(C(=O)OC)nc(-c4ccnc(C5CCOC5)c4)c3c2)cn1,IHJXPCZOKIPHIC-UHFFFAOYSA-N
rxn:4:175672:222630,COc1cc(-c2cccc(OC(F)(F)F)c2)ccc1-c1cc(C2CCC2)nc(C2CCNCC2)c1,WAGUOEMEHQDLCN-UHFFFAOYSA-N
rxn:4:180084:226181,CC(=O)c1cc(-c2ccc(C3=CCCCC3)nc2)cc(C(C)C)c1,IQEHHKJAPYSAMD-UHFFFAOYSA-N
rxn:4:180084:227491,CC(=O)c1cc(-c2cnc(OC3CCC3)nc2)cc(C(C)C)c1,VJISEGZHKRKICQ-UHFFFAOYSA-N
rxn:4:180876:222807,C#Cc1ccc(-c2cc(C(=O)NC3CC3)cc([N+](=O)[O-])c2)cc1Cl,GLOJOOWVCTWVCQ-UHFFFAOYSA-N
rxn:4:181251:227227,CC(=O)c1cc(F)c(F)c(-c2ccc(OCC3CC3)nc2)c1,FDHORBCIYAYMBH-UHFFFAOYSA-N
rxn:4:181995:222807,Cc1cc(-c2cc(C(=O)NC3CC3)cc([N+](=O)[O-])c2)ccc1-c1cccc(F)c1F,UDSNVSGIBOZNRM-UHFFFAOYSA-N
rxn:4:186460:224386,Cc1cc(OCC2CC2)c(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)cc1[N+](=O)[O-],MTWPFQMUZWRQAO-UHFFFAOYSA-N
rxn:4:188744:228214,COc1cc(-c2cnc(C3CC3)cc2F)ccc1C=C[N+](=O)[O-],FPQIXPOVBCDAMY-UHFFFAOYSA-N
rxn:4:189071:228216,Clc1c(-c2ccc(OCC3CCC3)nc2)cncc1C1CC1,TYSXQYUXGLFODB-UHFFFAOYSA-N
rxn:4:189071:228397,COc1cc(-c2ccc(OCC3CCC3)nc2)cc(F)c1F,XCQMDFZMWIVCJG-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:4:189529:228247,CC(=O)c1ccc(F)c(-c2cnc(OCC3CCC3)c(C)c2)c1,MSFROEYMGOSHSM-UHFFFAOYSA-N
rxn:4:191269:223004,Fc1cc(-c2ccc(OC(F)F)nc2)ccc1C1CCNCC1,MTLYUDBNARFNPJ-UHFFFAOYSA-N
rxn:4:195034:222925,FC(F)(F)c1cc(-c2ccc(N=C=S)cc2)ccc1C1CNC1,OOKUVXVHJDSJFS-UHFFFAOYSA-N
rxn:4:195088:222925,O=[N+]([O-])c1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c(Cl)c1,GTZZKRFNSBEPFN-UHFFFAOYSA-N
rxn:4:195112:223005,FC(F)c1cnc(-c2ccc(C3CCNCC3)c(Cl)c2)cc1Cl,KYUARTRJCUBAMD-UHFFFAOYSA-N
rxn:4:195148:222925,Fc1cc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cc(F)c1N=C=S,QENWRJQUYCJPJC-UHFFFAOYSA-N
rxn:4:195155:222925,O=[N+]([O-])c1cc(Cl)c(F)cc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,RRKWCAOEDWUTTP-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:4:195616:223000,Cc1c(F)cc(-c2ccc(C3CCCNC3)c(F)c2)cc1[N+](=O)[O-],LVZZRDQRBAZCBM-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:4:203190:225257,CCOC(=O)COc1cc(F)cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,WAZBOYHDNSKSAX-UHFFFAOYSA-N
rxn:4:203190:226946,CN1CCc2cc(-c3cnc(OCC4CC(F)(F)C4)nc3)ccc2C1,SNZMIDHORUVJHU-UHFFFAOYSA-N
rxn:4:203190:229179,Fc1cnc(F)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,ULYVEGAAFUOESQ-UHFFFAOYSA-N
rxn:4:204978:223000,Fc1cc(-c2cnc(OC(F)F)nc2)ccc1C1CCCNC1,HCPCZCXJEFVZSR-UHFFFAOYSA-N
rxn:4:205721:225314,Fc1ccc(-c2ncc(-c3cnc(OC4COCC4(F)F)nc3)c(Cl)n2)cc1,ZHXVKXUKOWAVGV-UHFFFAOYSA-N
rxn:4:216400:225201,N#Cc1cc(-c2ccc(OC3CCCC3)c(F)c2F)cn1N,MSQGMPALNXXJMF-UHFFFAOYSA-N
rxn:4:217340:225577,N#Cc1cc(N2CCCC2)ccc1-c1cc([N+](=O)[O-])cc2nc[nH]c12,ZMCZPFCMVJVTQZ-UHFFFAOYSA-N
rxn:4:217340:226012,O=[N+]([O-])c1cc(-c2ccc(OCC(F)(F)F)cc2F)c2[nH]cnc2c1,UYCLHDUGRPIHRY-UHFFFAOYSA-N
rxn:4:217553:225217,Cc1nc2[nH]cc([N+](=O)[O-])c2cc1-c1cnc(N2CCCC(C)C2)cc1F,ZVIRYZOAQCFVHH-UHFFFAOYSA-N
rxn:5:188633:226366:227080,COC(=O)c1c(-c2ccnc(N3CCCCC3)c2)cnc(OC)c1-c1cccc(N2CCCC2)c1,UQHPZDQCVPXTHI-UHFFFAOYSA-N
rxn:4:180084:227479,CCCOc1ccc(-c2cc(C(C)=O)cc(C(C)C)c2)c(F)n1,WWEZNFZFBVYHEJ-UHFFFAOYSA-N
rxn:4:181109:223062,CSc1c(-c2cnc(C3CCNCC3)cc2F)ccc(Cl)c1F,LEKPMIRURCUPER-UHFFFAOYSA-N
rxn:4:181968:222807,Cc1ccc(-c2ccc(-c3cc(C(=O)NC4CC4)cc([N+](=O)[O-])c3)cc2)cc1F,ZJECJNXZHUOIRI-UHFFFAOYSA-N
rxn:4:185753:225241,Fc1ccc(-c2ccc(-c3cnccc3OC(C(F)(F)F)C(F)(F)F)cc2)c(F)n1,SMIDYVITINCCRM-UHFFFAOYSA-N
rxn:4:189071:228226,Cc1c(Cl)cc(C#N)cc1-c1ccc(OCC2CCC2)nc1,CNOUKIMXFVNYBC-UHFFFAOYSA-N
rxn:4:195124:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(C(F)F)c(F)n1,BHUMAVZGINGGIL-UHFFFAOYSA-N
rxn:4:195353:222925,COc1nc(F)ccc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,HFMBWTWGFQQMBL-UHFFFAOYSA-N
rxn:4:203154:227792,Fc1c(-c2cnc(OCC3CCC3)nc2)ccnc1C(F)(F)F,ADDSEQLOGBUQKA-UHFFFAOYSA-N
rxn:4:203154:228014,Clc1c(-c2cnc(OCC3CCC3)nc2)cccc1C1CC1,DBOIMLJPPVDDGS-UHFFFAOYSA-N
rxn:4:203162:226340,N#Cc1cc(-c2cnc(OC3CCC3)c([N+](=O)[O-])c2)c(Cl)c(C2CC2)c1,LIGFYAKMMDCLIU-UHFFFAOYSA-N
rxn:4:203190:226336,N#Cc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(Cl)cc1C1CC1,OVYXWYSPOXXVFM-UHFFFAOYSA-N
rxn:4:203190:227530,COC(=O)c1ccc(F)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,UWTFPOIEXUGMED-UHFFFAOYSA-N
rxn:4:203190:227688,COc1ccc([N+](=O)[O-])cc1-c1cnc(OCC2CC(F)(F)C2)nc1,CCDWCWSJBKZDCE-UHFFFAOYSA-N
rxn:4:203190:228191,Cc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cnc1N(C)C,KVWAINVBDIYTIL-UHFFFAOYSA-N
rxn:4:203190:228924,COc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cc(Cl)n1,MYOZDLOJBILYEB-UHFFFAOYSA-N
rxn:4:203292:228224,Cc1cc(C#N)cc(-c2cnc(OCC3CCOC3)cn2)c1Cl,QHYBNIOUYAYFMM-UHFFFAOYSA-N
rxn:4:206027:228226,Cc1c(Cl)cc(C#N)cc1-c1cnc(OC2CCCC2)cn1,ZTJDFFDPMUENOA-UHFFFAOYSA-N
rxn:4:206243:225245,O=C(c1cncc(-c2cncc(-c3ccc(F)cc3F)c2)c1)N1CCC(F)(F)C1,ZEHCAXRRPRQHCI-UHFFFAOYSA-N
rxn:4:209969:224797,CCCCOc1c(F)c(F)c(-c2cc([N+](=O)[O-])cc3[nH]ccc23)c(F)c1F,WJBQYWKFUPYQBG-UHFFFAOYSA-N
rxn:4:209970:225674,O=[N+]([O-])c1cc(-c2cnc(C3CCCCC3)cc2F)cc2[nH]ccc12,WTQPSWQXQYPZEF-UHFFFAOYSA-N
rxn:4:215330:225201,CSc1ncc(-c2ccc(OC3CCCC3)c(F)c2F)c(C#N)n1,DNSRBXZHUUKJHJ-UHFFFAOYSA-N
rxn:4:217282:225199,N#Cc1cc2nccn2cc1-c1cc(F)c(OC2CCCC2)c(F)c1,VHQRDYUIVSQFNC-UHFFFAOYSA-N
rxn:4:217311:224966,O=[N+]([O-])c1cc(-c2ccc(OCC3CCOCC3)cc2)c2[nH]ncc2c1,DPSCBNUBIWVGFK-UHFFFAOYSA-N
rxn:4:217311:225812,Cc1cc(-c2cc([N+](=O)[O-])cc3cn[nH]c23)c(F)c(OC(C)C)c1F,FLKPWPALHBLBSS-UHFFFAOYSA-N
rxn:4:217338:225576,N#Cc1cc(-c2cc([N+](=O)[O-])cc3[nH]ncc23)ccc1N1CCCC1,MCYGKHLOYJPJGO-UHFFFAOYSA-N
rxn:4:217340:225674,O=[N+]([O-])c1cc(-c2cnc(C3CCCCC3)cc2F)c2[nH]cnc2c1,FMVDMSRGAQEPHP-UHFFFAOYSA-N
rxn:4:217340:225812,Cc1cc(-c2cc([N+](=O)[O-])cc3nc[nH]c23)c(F)c(OC(C)C)c1F,WBIFOUUIBASFKT-UHFFFAOYSA-N
rxn:4:217525:225201,CCc1cnn2cc(-c3ccc(OC4CCCC4)c(F)c3F)cnc12,JZFLEUDLLZSZJD-UHFFFAOYSA-N
rxn:5:191357:228013:226411,COC(=O)c1[nH]cc(-c2ccc(N3CCOCC3)cc2)c1-c1ccc(F)c(C2CC2)c1,JIMRBQHUSFFMOP-UHFFFAOYSA-N
rxn:4:181248:227227,CC(=O)c1ccc(F)c(-c2ccc(OCC3CC3)nc2)c1Cl,OYDYNUYAAXLVGZ-UHFFFAOYSA-N
rxn:4:181800:223137,Fc1cc(-c2cncc(C3CCCNC3)c2)ccc1-c1cc(F)c(F)c(F)c1,MNCLHIGGSPZJIC-UHFFFAOYSA-N
rxn:4:188510:226155,CCCOc1ccc(-c2cc(C(C)=O)cc(C3CC3)c2)cn1,VBQYLYTZLUAJCL-UHFFFAOYSA-N
rxn:4:190791:226816,COc1cc(C(=O)N2CC3CC3C2)ccc1-c1cnc(-c2ccoc2)nc1Cl,ZIRRMYCJLREXIX-UHFFFAOYSA-N
rxn:4:192986:224001,Cc1cc(CN(C)C)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)c(Cl)c1,DVSJEVQILBKZIB-UHFFFAOYSA-N
rxn:4:194878:223004,Fc1cc(-c2ncc(C(F)F)s2)ccc1C1CCNCC1,AZWMQEBLUVJFOI-UHFFFAOYSA-N
rxn:4:195066:222925,Fc1cc(N=C=S)ccc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,AARNWCRTMWJCPS-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:4:195219:222925,Fc1cc(C(F)(F)F)cnc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,FOVMDLZVRHZEJV-UHFFFAOYSA-N
rxn:4:201350:228224,Cc1cc(C#N)cc(-c2cnc(OCC(C)C)c([N+](=O)[O-])c2)c1Cl,ULWAVMQVNHEVDX-UHFFFAOYSA-N
rxn:4:203006:226336,N#Cc1cc(-c2cnc(OCC3CC3)cn2)c(Cl)cc1C1CC1,IPJZANIFAJMSCT-UHFFFAOYSA-N
rxn:4:203146:227058,COc1ccc(C2CC2)cc1-c1cnc(OCC2CCC2)cn1,RCUAKIUCKGFNSH-UHFFFAOYSA-N
rxn:4:203146:227837,Cc1cc(-c2cnc(OCC3CCC3)cn2)cc(C2CC2)c1,CUNFEOPVAPMGPB-UHFFFAOYSA-N
rxn:4:203154:227961,Cc1nc(C2CC2)ccc1-c1cnc(OCC2CCC2)nc1,QKHVVDZHDTZACI-UHFFFAOYSA-N
rxn:4:203190:225779,N#Cc1cc(-n2ccnc2)ccc1-c1cnc(OCC2CC(F)(F)C2)nc1,VBJMJBOTCMEWPU-UHFFFAOYSA-N
rxn:4:203190:227051,CCC(=O)c1ccc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(C)c1,MMNTYQHREOBTLU-UHFFFAOYSA-N
rxn:4:203190:228112,COc1ccc(C#N)cc1-c1cnc(OCC2CC(F)(F)C2)nc1,KTFTYWMTPYDAFH-UHFFFAOYSA-N
rxn:4:203190:228259,COc1cc(C)cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1F,ZKLKWHZYACCZRS-UHFFFAOYSA-N
rxn:4:203190:228898,COc1ccc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(Cl)n1,OYGYRUFBZBJNOO-UHFFFAOYSA-N
rxn:4:203232:226340,N#Cc1cc(-c2cnc(Oc3cccc(F)c3)c([N+](=O)[O-])c2)c(Cl)c(C2CC2)c1,HMIKGFVMFNUKRE-UHFFFAOYSA-N
rxn:4:208038:222811,CC(C)(C)OC(=O)Nc1cc(-c2cnc(Cl)cc2C#N)cc(Cl)n1,KGVFTXKCWPCIDT-UHFFFAOYSA-N
rxn:4:208261:225200,C#Cc1ncc(-c2ccc(F)c(OC3CCCC3)c2F)c(C)n1,VIIRESHVNDGEAM-UHFFFAOYSA-N
rxn:4:208301:222925,Cc1cc(C#N)ncc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,SVTYPQWVNQAICT-UHFFFAOYSA-N
rxn:4:208389:225320,Cc1ncc([N+](=O)[O-])cc1-c1ccc(N2CCOCC2)c(F)c1F,WGWFXUUGUDUVBT-UHFFFAOYSA-N
rxn:4:208448:225234,Cc1nc(Cl)c([N+](=O)[O-])cc1-c1ccc(N2CCCCC2)c(F)c1F,YBIAYCIPKPSNGK-UHFFFAOYSA-N
rxn:4:211472:222803,FC(F)(F)c1cc(-c2ccc(Cl)n3ccnc23)ccc1C1CCNC1,CZCSBXBOBPGBSP-UHFFFAOYSA-N
rxn:4:216514:225201,Fc1c(OC2CCCC2)ccc(-c2ncnc(C3CC3)n2)c1F,FTSSVVOOLHADNR-UHFFFAOYSA-N
rxn:4:217338:224656,COc1ccc(-c2cc([N+](=O)[O-])cc3[nH]ncc23)c(F)c1OC1CCCC1,GZQVKJMAGJWXLC-UHFFFAOYSA-N
rxn:4:217340:225199,O=[N+]([O-])c1cc(-c2cc(F)c(OC3CCCC3)c(F)c2)c2[nH]cnc2c1,IGZJPLDYUDCDCJ-UHFFFAOYSA-N
rxn:5:179397:227558:225633,COC(=O)c1cc(-c2ccc(N3CCCCCC3)nc2)c(C)c(-c2ccc(OC(F)F)cc2C)c1,AGBFNFAKBYOMQW-UHFFFAOYSA-N
rxn:4:179165:227227,Clc1cc(CC2CO2)ccc1-c1ccc(OCC2CC2)nc1,ZVCJVPMOVLUTCP-UHFFFAOYSA-N
rxn:4:180084:226685,CC(=O)c1cc(-c2cnc(C3CCOCC3)nc2)cc(C(C)C)c1,JEXJEAITOFAJBR-UHFFFAOYSA-N
rxn:4:189297:228247,CC(=O)c1ccc(F)c(-c2ccc(C(=O)OC(C)(C)C)nc2)c1,UXWGJRPMWMJZEE-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:4:193280:226812,O=C(c1ccc(-c2ccc(-c3ncon3)cc2F)c(Cl)c1F)N1CCSCC1,DCSUDINIQONOCQ-UHFFFAOYSA-N
rxn:4:195066:223007,Fc1cc(-c2ccc(N=C=S)cc2F)cc(C2CCNCC2)c1,LNIKNIUMERQLIS-UHFFFAOYSA-N
rxn:4:195083:222925,O=[N+]([O-])c1cc(F)cc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c1,FQIHXVHJDFBSGM-UHFFFAOYSA-N
rxn:4:195151:222925,Fc1c(N=C=S)ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c1F,VHZULLOMZGILQL-UHFFFAOYSA-N
rxn:4:201570:224390,COC1CN(Cc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc([N+](=O)[O-])c2)C1,GRDLNIAWKFHZGM-UHFFFAOYSA-N
rxn:4:203017:226336,N#Cc1cc(-c2cnc(OCC3CC3)nc2)c(Cl)cc1C1CC1,SQEWMAFNMHWNSC-UHFFFAOYSA-N
rxn:4:203099:225946,CC(=O)c1cc(-c2cnc(OCC(C)C)nc2)cc(C(F)(F)F)c1,BUXYYGUXLHXKQA-UHFFFAOYSA-N
rxn:4:203154:228246,CC(=O)c1ccc(Cl)c(-c2cnc(OCC3CCC3)nc2)c1,OCQHKNWXHFSQMT-UHFFFAOYSA-N
rxn:4:203154:228271,COc1cc(C)c(-c2cnc(OCC3CCC3)nc2)cc1F,VMCUZHXQRBQODM-UHFFFAOYSA-N
rxn:4:203190:227287,COc1nc(C(C)C)ccc1-c1cnc(OCC2CC(F)(F)C2)nc1,WXJMIMSCWJXOKN-UHFFFAOYSA-N
rxn:4:203190:228412,COc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(F)cc1F,LFWISDIGHUXKJT-UHFFFAOYSA-N
rxn:4:203190:228903,COc1ncc(Cl)cc1-c1cnc(OCC2CC(F)(F)C2)nc1,FZUGRKOUOBATQC-UHFFFAOYSA-N
rxn:4:203190:229017,Cc1cnc(C)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,GQKTXNIXLYGRBW-UHFFFAOYSA-N
rxn:4:205521:226340,N#Cc1cc(-c2cnc(OC3CCC3)nc2Cl)c(Cl)c(C2CC2)c1,LVMPQGNQUGCJGX-UHFFFAOYSA-N
rxn:4:205847:223000,Fc1cc(-c2nc(C(F)(F)F)c[nH]2)ccc1-c1ccc(C2CCCNC2)c(F)c1,CHJSRQFQGNFFFK-UHFFFAOYSA-N
rxn:4:206027:228224,Cc1cc(C#N)cc(-c2cnc(OC3CCCC3)cn2)c1Cl,WTLMUQZSJMXOFA-UHFFFAOYSA-N
rxn:4:206027:228398,COc1ccc(Cl)c(-c2cnc(OC3CCCC3)cn2)c1F,DHVKOTBQKVBQLE-UHFFFAOYSA-N
rxn:4:206243:225250,O=C(c1cncc(-c2cncc(-c3ccc(F)c(F)c3)c2)c1)N1CCC(F)(F)C1,QIBOTYZEIAEDKT-UHFFFAOYSA-N
rxn:4:209969:225728,CCCCOc1ccc(-c2cc([N+](=O)[O-])cc3[nH]ccc23)c(F)c1F,HCMGBKURDGUONZ-UHFFFAOYSA-N
rxn:4:216391:225201,N#Cc1ncc(-c2ccc(OC3CCCC3)c(F)c2F)c(Cl)n1,PDRPADDRRUQUPX-UHFFFAOYSA-N
rxn:4:217272:225201,N#Cc1cc2c(-c3ccc(OC4CCCC4)c(F)c3F)cccn2n1,XRZFVDZPUYYUAM-UHFFFAOYSA-N
rxn:4:217311:225469,CC1CCCN(c2ccc(-c3cc([N+](=O)[O-])cc4cn[nH]c34)cc2)C1,ZFIFTCBGKCPHKP-UHFFFAOYSA-N
rxn:4:217338:226012,O=[N+]([O-])c1cc(-c2ccc(OCC(F)(F)F)cc2F)c2cn[nH]c2c1,LINWFUDFGJPSGQ-UHFFFAOYSA-N
rxn:4:217545:225653,Cc1c([N+](=O)[O-])cc(-c2ccc(N3CCCCC3C)nc2)c2[nH]ncc12,ARNIKRGWQRRVGV-UHFFFAOYSA-N
rxn:5:179760:222957:225622,Cc1cc(-c2ccc(Sc3cccc(-c4ccccc4OC4CCCCO4)c3)cc2)cc(C2CCCNC2)c1,FJGFJNSGVMIFBV-UHFFFAOYSA-N
rxn:4:175672:223140,COc1cc(-c2cccc(OC(F)(F)F)c2)ccc1-c1ccnc(C2CCCNC2)c1,YPKXGTPGDJVVMC-UHFFFAOYSA-N
rxn:4:181011:222807,O=C(NC1CC1)c1cc(-c2c(F)cc(C(F)F)cc2F)cc([N+](=O)[O-])c1,HFXMDXYEQXRULB-UHFFFAOYSA-N
rxn:4:181988:222807,Cc1ccc(-c2cc(F)c(-c3cc(C(=O)NC4CC4)cc([N+](=O)[O-])c3)cc2F)cc1,DHZXGKZSUUBTSD-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:4:192857:226155,CC(=O)c1cc(-c2ccc(OC3CCCC3)nc2)cc(C2CC2)c1,LTDBLSRFAOCNLK-UHFFFAOYSA-N
rxn:4:193122:225224,Cc1ccc(-c2ncc(-c3cc(C(=O)N4CCCC4)cc(F)c3F)c(Cl)n2)cc1,SJPZZWVBSQRRAB-UHFFFAOYSA-N
rxn:4:195140:222925,FC(F)(F)c1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cn1,DIMUPHRLIFXCGW-UHFFFAOYSA-N
rxn:4:195390:222925,C#Cc1cncc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c1C,CKLYSUKNNQULEW-UHFFFAOYSA-N
rxn:4:203146:226354,COc1cc(-c2cnc(OCC3CCC3)cn2)c(Cl)c(C2CC2)c1,ZNIBNRMGXSEBID-UHFFFAOYSA-N
rxn:4:203154:228208,Clc1ncc(C2CC2)cc1-c1cnc(OCC2CCC2)nc1,POHJRROAHXTTCI-UHFFFAOYSA-N
rxn:4:203154:228226,Cc1c(Cl)cc(C#N)cc1-c1cnc(OCC2CCC2)nc1,WIDMJFUMNUETDM-UHFFFAOYSA-N
rxn:4:203190:227591,COc1cc(C(F)F)ccc1-c1cnc(OCC2CC(F)(F)C2)nc1,GXLCACKOYSTUQH-UHFFFAOYSA-N
rxn:4:203190:227861,FC1(F)CC(COc2ncc(-c3cnc4c(c3)CCCC4)cn2)C1,ANIFKXSNLIIVOR-UHFFFAOYSA-N
rxn:4:203190:228071,FC1(F)CC(COc2ncc(-c3cccc4c3OCCO4)cn2)C1,XKSTZYNXURDVRP-UHFFFAOYSA-N
rxn:4:206006:223141,FC(F)(F)c1ccc(-c2ncc(-c3cncc(C4CCNCC4)c3)c(Cl)n2)cc1,CMLWJMNQNITOLQ-UHFFFAOYSA-N
rxn:4:206243:225225,Cc1ccccc1-c1ncc(-c2cncc(C(=O)N3CCC(F)(F)C3)c2)c(Cl)n1,RHAOYOMBXNUTQG-UHFFFAOYSA-N
rxn:4:207548:224755,O=C(c1ccc(F)c(-c2cccc(C=Cc3nc4ccccc4[nH]3)c2)c1)N1CCOCC1,RTUPJPZNCDLKCJ-UHFFFAOYSA-N
rxn:4:208038:222908,CC(C)(C)OC(=O)Nc1cncc(-c2cnc(Cl)cc2C#N)c1,XSQIZOJAKWESRQ-UHFFFAOYSA-N
rxn:4:208261:225292,C#Cc1ncc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)c(C)n1,HIXTWTRUGKMFHR-UHFFFAOYSA-N
rxn:4:217228:225201,N#Cc1cc(-c2ccc(OC3CCCC3)c(F)c2F)cc2[nH]ncc12,RNDQZEKMBAVLJG-UHFFFAOYSA-N
rxn:4:217338:224797,CCCCOc1c(F)c(F)c(-c2cc([N+](=O)[O-])cc3[nH]ncc23)c(F)c1F,WXFMNFZFJKBQAA-UHFFFAOYSA-N
rxn:4:217340:225802,O=[N+]([O-])c1cc(-c2ccc(OC3CCCC3)nc2F)c2[nH]cnc2c1,AIYRLBMYKPVENS-UHFFFAOYSA-N
rxn:4:217340:225879,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)cc2F)c2[nH]cnc2c1,IRAYVTSXZDPIFM-UHFFFAOYSA-N
rxn:4:217545:225056,Cc1c([N+](=O)[O-])cc(-c2ccc(N3CCCC(C)C3)cc2F)c2[nH]ncc12,DQAFBIJAJDHSCH-UHFFFAOYSA-N
rxn:4:217545:225059,Cc1c([N+](=O)[O-])cc(-c2ccc(N3CCC(C)CC3)cc2Cl)c2[nH]ncc12,SJHDDLDQNDAZGY-UHFFFAOYSA-N
rxn:4:217545:225447,Cc1c([N+](=O)[O-])cc(-c2ccc(OC3CCCCC3)cc2)c2[nH]ncc12,AGAGRUBCDPTKKP-UHFFFAOYSA-N
rxn:4:217545:225677,Cc1c([N+](=O)[O-])cc(-c2ccc(C3CCCCC3)nc2F)c2[nH]ncc12,ZKZPLOATYMLFFH-UHFFFAOYSA-N
rxn:4:217545:225683,Cc1nc(C2CCCOC2)ccc1-c1cc([N+](=O)[O-])c(C)c2cn[nH]c12,UNELBUUXZRJYNB-UHFFFAOYSA-N
rxn:4:217545:225978,Cc1c([N+](=O)[O-])cc(-c2ccc(N3CCOCC3)nc2F)c2[nH]ncc12,SYCBUGOWJISJEV-UHFFFAOYSA-N
rxn:4:217545:226098,CCCCOc1ccc(-c2cc([N+](=O)[O-])c(C)c3cn[nH]c23)cc1C,OISORSXSJWJYLX-UHFFFAOYSA-N
rxn:4:217545:226457,Cc1c([N+](=O)[O-])cc(-c2ccc(C3CCOC3)c(F)c2)c2[nH]ncc12,YCDMWCSLDUQTEW-UHFFFAOYSA-N
rxn:4:217545:226466,Cc1c([N+](=O)[O-])cc(-c2ccc3c(c2)OCC(=O)N3C)c2[nH]ncc12,QJWXFBDUOKZXDO-UHFFFAOYSA-N
rxn:5:190798:228721:226884,CC(C)(C)OC(=O)n1cc(-c2ccnn2C(C)(C)C)c2cc(-c3c(F)cc(C(F)(F)F)cc3F)ccc21,LYHPPAODRLCBFG-UHFFFAOYSA-N
rxn:4:180959:222807,O=C(NC1CC1)c1cc(-c2ccc(C(F)F)cc2F)cc([N+](=O)[O-])c1,AVPVAAYIEMWEEG-UHFFFAOYSA-N
rxn:4:181254:225923,CC(=O)c1cc(F)c(-c2cnc(OC3CCCC3)nc2Cl)c(F)c1,OTFZZPBCRNXAIC-UHFFFAOYSA-N
rxn:4:188411:226155,CCOC(=O)c1ncc(-c2cc(C(C)=O)cc(C3CC3)c2)cc1Cl,JUCWBXLZJKIQDD-UHFFFAOYSA-N
rxn:4:188961:228226,Cc1c(Cl)cc(C#N)cc1-c1cnc(OCC(C)C)c(Cl)c1,DSUKMHFAVOTYBB-UHFFFAOYSA-N
rxn:4:189071:228224,Cc1cc(C#N)cc(-c2ccc(OCC3CCC3)nc2)c1Cl,HUBHALMZQPNHHI-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:4:195316:223005,COc1nc(Cl)ccc1-c1ccc(C2CCNCC2)c(Cl)c1,DOMUNDPOAIKGTN-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:4:195631:222925,Cc1cc([N+](=O)[O-])c(Cl)cc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,WBUQCNRSHYECDA-UHFFFAOYSA-N
rxn:4:201282:226336,CCCOc1ccc(-c2cc(C#N)c(C3CC3)cc2Cl)c(C#N)n1,SNBHLOFENPQBIM-UHFFFAOYSA-N
rxn:4:203146:226532,CCOC(=O)c1cc(F)cc(-c2cnc(OCC3CCC3)cn2)c1,JZVMDGWWTXVOFA-UHFFFAOYSA-N
rxn:4:203154:227735,Cc1ncc(-c2cnc(OCC3CCC3)nc2)cc1C(F)(F)F,GUBGYPIMOYVXBY-UHFFFAOYSA-N
rxn:4:203190:225708,COc1nc2ccc(Cl)cc2cc1-c1cnc(OCC2CC(F)(F)C2)nc1,OPNDJTNJDHJHJC-UHFFFAOYSA-N
rxn:4:203190:227667,CC(=O)c1ccc(F)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1F,YQEQORIOVSOZEN-UHFFFAOYSA-N
rxn:4:203190:227996,CC(=O)c1ccc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(C)c1,DZRNYOZWNZGVFT-UHFFFAOYSA-N
rxn:4:203248:226340,N#Cc1cc(-c2cnc(Oc3cccc(C(F)(F)F)c3)nc2)c(Cl)c(C2CC2)c1,XEGBRWHECSIDRO-UHFFFAOYSA-N
rxn:4:203513:228019,CC(=O)c1ccc(C)c(-c2cnc(OCC3CCOCC3)nc2)c1,AXABYAQAVDGKIH-UHFFFAOYSA-N
rxn:4:206027:227988,Fc1c(-c2cnc(OC3CCCC3)cn2)cccc1C1CC1,OIXWBUWQDWRIBK-UHFFFAOYSA-N
rxn:4:206243:224673,N#Cc1ccccc1-c1ncc(-c2cncc(C(=O)N3CCC(F)(F)C3)c2)cc1Cl,KBBBVUXMXIQIKC-UHFFFAOYSA-N
rxn:4:208389:222925,Cc1ncc([N+](=O)[O-])cc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,FAHLORDKVDFDEP-UHFFFAOYSA-N
rxn:4:210242:225677,Cc1nc2cc(-c3ccc(C4CCCCC4)nc3F)cc([N+](=O)[O-])c2o1,XRSKZSKVAJKSQP-UHFFFAOYSA-N
rxn:4:210434:225320,Cc1c[nH]c2cc(-c3ccc(N4CCOCC4)c(F)c3F)cc([N+](=O)[O-])c12,DMUMXIFUGAAVOH-UHFFFAOYSA-N
rxn:4:217311:224969,Cc1cc(-c2cc([N+](=O)[O-])cc3cn[nH]c23)ccc1C(=O)OC(C)(C)C,SEUGYTIYHCNDCI-UHFFFAOYSA-N
rxn:4:217338:225318,O=[N+]([O-])c1cc(-c2c(F)cc(N3CCOCC3)cc2F)c2cn[nH]c2c1,SBDNWIHMLJQTDM-UHFFFAOYSA-N
rxn:4:217545:225183,Cc1c([N+](=O)[O-])cc(-c2ccc(OC3CCCCC3)nc2F)c2[nH]ncc12,GSTFXEDPGFVQQD-UHFFFAOYSA-N
rxn:4:217545:225336,Cc1c([N+](=O)[O-])cc(-c2ccc(COCC(F)(F)F)cc2F)c2[nH]ncc12,SKMXRUNMOFACRE-UHFFFAOYSA-N
rxn:4:217545:225830,Cc1nc(N2CCCCC2)ncc1-c1cc([N+](=O)[O-])c(C)c2cn[nH]c12,LGUIUTVZVBLWPF-UHFFFAOYSA-N
rxn:4:217545:226181,Cc1c([N+](=O)[O-])cc(-c2ccc(C3=CCCCC3)nc2)c2[nH]ncc12,STPVSSTZMSOZAY-UHFFFAOYSA-N
rxn:4:217545:226525,CCCOc1ccc(-c2cc([N+](=O)[O-])c(C)c3cn[nH]c23)c(F)c1F,MHXCAZZMVAPUQW-UHFFFAOYSA-N
rxn:4:181008:222807,O=C(NC1CC1)c1cc(-c2ccc(C(F)F)c(F)c2F)cc([N+](=O)[O-])c1,HQQJOUVFWSEIEZ-UHFFFAOYSA-N
rxn:4:181008:223062,Fc1cc(C2CCNCC2)ncc1-c1ccc(C(F)F)c(F)c1F,YGGKGLZXIKEJSV-UHFFFAOYSA-N
rxn:4:188845:226155,CCOC(=O)c1ncc(-c2cc(C(C)=O)cc(C3CC3)c2)cc1C,RRALDDVHSWJLIA-UHFFFAOYSA-N
rxn:4:189219:226815,O=C(ON1C(=O)CCC1=O)c1ccc(F)c(-c2cnc(-c3ccsc3)nc2Cl)c1,QEFSZMOBNRIQLA-UHFFFAOYSA-N
rxn:4:189735:226814,O=C(Cc1ccc(-c2cnc(-c3ccco3)nc2Cl)c(F)c1)N1CCC(F)(F)C1,GCAPPNIHHRYMPV-UHFFFAOYSA-N
rxn:4:195101:223000,Fc1cc(-c2ncc(C(F)F)cc2Cl)ccc1C1CCCNC1,XHEMBGJPQOMGAJ-UHFFFAOYSA-N
rxn:4:195110:222849,N#Cc1cc(-c2nccc(C(F)F)c2Cl)ccc1C1CCNCC1,BPISMRAOWNXHIL-UHFFFAOYSA-N
rxn:4:195643:225217,Cc1cc([N+](=O)[O-])cc(-c2cnc(N3CCCC(C)C3)cc2F)c1F,VTQCGIIIJWKHIE-UHFFFAOYSA-N
rxn:4:203154:226038,COc1cc(C(F)(F)F)c(F)cc1-c1cnc(OCC2CCC2)nc1,YDHXEIZPRBDZLC-UHFFFAOYSA-N
rxn:4:203190:225317,Fc1cccc(-c2cc(-c3cnc(OCC4CC(F)(F)C4)nc3)cc(F)n2)n1,TUJHZGGLVUIXTQ-UHFFFAOYSA-N
rxn:4:203190:225704,CCn1c(C)nc2cc(-c3cnc(OCC4CC(F)(F)C4)nc3)c(F)cc21,BWTWYBPDUFDCNB-UHFFFAOYSA-N
rxn:4:203190:227111,Cc1cc(C2CC2)cc(Cl)c1-c1cnc(OCC2CC(F)(F)C2)nc1,GHPPWNRYSXNHDL-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:4:206027:228369,Cc1ccc([N+](=O)[O-])cc1-c1cnc(OC2CCCC2)cn1,ZHMUSTUNRZSRLX-UHFFFAOYSA-N
rxn:4:206048:226340,Cc1nc(OC2CCC2)ncc1-c1cc(C#N)cc(C2CC2)c1Cl,ZZQCFAQMBYCCEN-UHFFFAOYSA-N
rxn:4:206243:225235,O=C(c1cncc(-c2cnc(-c3ccccc3F)c(Cl)c2)c1)N1CCC(F)(F)C1,MVFJENYHSRYFAJ-UHFFFAOYSA-N
rxn:4:208038:222704,N#Cc1cc(Cl)ncc1-c1ccc(C2CCNCC2)c(C(F)(F)F)c1,AMQRJEOHKFRFSF-UHFFFAOYSA-N
rxn:4:208192:222803,FC(F)(F)c1ncc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c(Cl)n1,YWZFAYPPCOZJSJ-UHFFFAOYSA-N
rxn:4:208231:225652,COc1nc(Cl)ncc1-c1cncc(N2CCCC(C)C2)c1,ZVXDLLCLZNVTSS-UHFFFAOYSA-N
rxn:4:208260:222925,Cn1cc([N+](=O)[O-])cc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,RMWIPURAAJUVMV-UHFFFAOYSA-N
rxn:4:208261:225881,C#Cc1ncc(-c2ccc(C3CCOCC3)nc2F)c(C)n1,JLIZDAGYLWZCKV-UHFFFAOYSA-N
rxn:4:208312:225677,Cc1nc(Cl)c(C#N)cc1-c1ccc(C2CCCCC2)nc1F,RMKQEUKRYHDVDP-UHFFFAOYSA-N
rxn:4:215463:225201,N#Cc1cc(-c2ncc[nH]2)ccc1-c1ccc(OC2CCCC2)c(F)c1F,WJOXPWQSMUYUGS-UHFFFAOYSA-N
rxn:4:216404:225201,Cn1nc(-c2ccc(OC3CCCC3)c(F)c2F)cc1C#N,DUVJSTMPYZAQHE-UHFFFAOYSA-N
rxn:4:217311:224462,O=[N+]([O-])c1cc(-c2ccc(C3CCN(C4CC4)CC3)cc2)c2[nH]ncc2c1,ADOLRHIZWWKSOJ-UHFFFAOYSA-N
rxn:4:217311:225879,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)cc2F)c2[nH]ncc2c1,YGHXLXDNTKRCDE-UHFFFAOYSA-N
rxn:4:217340:225811,O=[N+]([O-])c1cc(-c2ccc(C3(C(F)(F)F)CC3)cc2)c2[nH]cnc2c1,NHEZXEHLTWUYEH-UHFFFAOYSA-N
rxn:4:217545:225536,Cc1c([N+](=O)[O-])cc(-c2ccc(OCC(C)C)c(C#N)c2)c2[nH]ncc12,XGYUFPCCTFNOIE-UHFFFAOYSA-N
rxn:4:217545:225883,Cc1c([N+](=O)[O-])cc(-c2cnc(C3CCOCC3)c(Cl)c2)c2[nH]ncc12,VMRQXXOLOVIQCN-UHFFFAOYSA-N
rxn:4:217545:226356,COc1cc(-c2cc([N+](=O)[O-])c(C)c3cn[nH]c23)c(Cl)cc1C1CC1,MWZJJZNWXSELNN-UHFFFAOYSA-N
rxn:4:217545:226587,Cc1c([N+](=O)[O-])cc(-c2cnc(OC3CCC3)cc2F)c2[nH]ncc12,SHJMAOYOYZQFMZ-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:4:175671:222628,COc1cc(-c2ccccc2OC(F)(F)F)ccc1-c1cc(C2CCC2)nc(C2CCCNC2)c1,PRTVGMAMOABUHJ-UHFFFAOYSA-N
rxn:4:180084:227654,CC(=O)c1cc(-c2ccc(C3OCCO3)nc2)cc(C(C)C)c1,CGJPVUIBRQQAPE-UHFFFAOYSA-N
rxn:4:189246:227450,CN(C)CCc1ccc(-c2cccc(C3CC3(F)F)c2)c(F)c1,WIYNKMWKEWHLRW-UHFFFAOYSA-N
rxn:4:189648:226155,CC(=O)c1cc(-c2ccc(OCC3CCCOC3)nc2)cc(C2CC2)c1,YDJTUQRHGHXDAE-UHFFFAOYSA-N
rxn:4:194871:223004,Fc1cc(-c2cnc(C(F)F)s2)ccc1C1CCNCC1,WAHAGALDVFJJML-UHFFFAOYSA-N
rxn:4:195068:222925,Fc1cc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)ccc1N=C=S,LFQSTSZFMHANFY-UHFFFAOYSA-N
rxn:4:195152:222999,Fc1cc(-c2cc(Cl)cc(C3CCCNC3)c2)c(F)cc1N=C=S,UXSHNTXMSGOFOG-UHFFFAOYSA-N
rxn:4:195622:222992,Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(N2CCCCC2O)cc1,IZYQLCJDZHPVOH-UHFFFAOYSA-N
rxn:4:201216:226336,COCCOc1cnc(-c2cc(C#N)c(C3CC3)cc2Cl)cn1,NDFGYQJSPSZVJA-UHFFFAOYSA-N
rxn:4:201282:225946,CCCOc1ccc(-c2cc(C(C)=O)cc(C(F)(F)F)c2)c(C#N)n1,KBPNWLAZBQDILK-UHFFFAOYSA-N
rxn:4:203154:227688,COc1ccc([N+](=O)[O-])cc1-c1cnc(OCC2CCC2)nc1,SNRRYBZFXVSJGU-UHFFFAOYSA-N
rxn:4:203154:228414,COc1cc(-c2cnc(OCC3CCC3)nc2)cc(Cl)c1F,KZLGLBCSCIPCRK-UHFFFAOYSA-N
rxn:4:203190:226708,FC1(F)CC(COc2ncc(-c3cc(C4OCCO4)ccc3Cl)cn2)C1,CHYLITXYWGJOBR-UHFFFAOYSA-N
rxn:4:203190:228337,CCOc1cc(F)c(-c2cnc(OCC3CC(F)(F)C3)nc2)cn1,KMGZEBCGEWZNOU-UHFFFAOYSA-N
rxn:4:203190:228728,COc1ncc(-c2cnc(OCC3CC(F)(F)C3)nc2)cc1C,NMTBPLDIUZQMNR-UHFFFAOYSA-N
rxn:4:206006:223199,FC(F)(F)c1ccc(-c2ncc(-c3cccc(C4CCNC4)c3)c(Cl)n2)cc1,BERWFMFJLHTINQ-UHFFFAOYSA-N
rxn:4:208278:225881,Cc1cnc(C#N)cc1-c1ccc(C2CCOCC2)nc1F,ONPQFVMYZDRXQJ-UHFFFAOYSA-N
rxn:4:217311:224286,O=[N+]([O-])c1cc(-c2ccc(OCCN3CCOCC3)c(Cl)c2)c2[nH]ncc2c1,ZYXYCIWIZPGACH-UHFFFAOYSA-N
rxn:4:217311:224977,N#Cc1cc(-c2cc([N+](=O)[O-])cc3cn[nH]c23)ccc1N1CCCCC1,LYSWETJEIKDREM-UHFFFAOYSA-N
rxn:4:217311:225664,O=[N+]([O-])c1cc(-c2ccc(N3CCCCC3)cc2Cl)c2[nH]ncc2c1,UPVRNOAJQKCRKU-UHFFFAOYSA-N
rxn:4:217338:225145,N#Cc1cc(-c2cc([N+](=O)[O-])cc3[nH]ncc23)ccc1N1CCOCC1,UCKJBBIKODEYSK-UHFFFAOYSA-N
rxn:4:217340:224811,O=[N+]([O-])c1cc(-c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c2[nH]cnc2c1,KDVUDZDTYQTAKI-UHFFFAOYSA-N
rxn:4:217340:225053,CC1CCCCN1c1ccc(-c2cc([N+](=O)[O-])cc3nc[nH]c23)c(F)c1,GNISDLGWNBDBAS-UHFFFAOYSA-N
rxn:4:217340:226020,O=[N+]([O-])c1cc(-c2ccc(OC(F)(F)C(F)F)cc2)c2[nH]cnc2c1,VWPVHGHKQJMQIL-UHFFFAOYSA-N
rxn:4:217545:225209,Cc1nc(N2CCCCC2C)ncc1-c1cc([N+](=O)[O-])c(C)c2cn[nH]c12,YTHOGPYTQCZUTQ-UHFFFAOYSA-N
rxn:4:217545:225613,Cc1c([N+](=O)[O-])cc(-c2ccnc(OC3CCCCC3)c2)c2[nH]ncc12,RPCWZOZKKXMSPQ-UHFFFAOYSA-N
rxn:4:217545:226508,Cc1c([N+](=O)[O-])cc(-c2ccc(OCC3CC3)nc2F)c2[nH]ncc12,XDZQSYJSBIERSM-UHFFFAOYSA-N
rxn:4:217558:226525,CCCOc1ccc(-c2cc([N+](=O)[O-])cc3ncn(C)c23)c(F)c1F,PIWNVISLDGHIKW-UHFFFAOYSA-N
rxn:4:195178:222925,O=[N+]([O-])c1cc(F)c(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cc1F,AWVCYHQMBIZQSE-UHFFFAOYSA-N
rxn:4:195415:222925,Cc1cc(C#N)ccc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,HWRKPGDFJPDMKL-UHFFFAOYSA-N
rxn:4:195500:222925,CCc1cc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)ccn1,OEUUWRWCEIAMHM-UHFFFAOYSA-N
rxn:4:196477:222610,CC(C)(C)OC(=O)Nc1cc(-c2ccc(-c3ccc(F)c(F)c3)nc2)cc([N+](=O)[O-])c1,PLFGCZIQDWCNBQ-UHFFFAOYSA-N
rxn:4:202963:226336,CCCOc1cnc(-c2cc(C#N)c(C3CC3)cc2Cl)cn1,KSWFVPKCLNFCFX-UHFFFAOYSA-N
rxn:4:202965:226155,CCCOc1ccc(-c2cc(C(C)=O)cc(C3CC3)c2)nn1,GCUMJRATXJHQBU-UHFFFAOYSA-N
rxn:4:203154:228242,COc1cc(F)c(C)cc1-c1cnc(OCC2CCC2)nc1,YYNOEUVSTAXPFS-UHFFFAOYSA-N
rxn:4:203162:229020,Cc1cc(-c2cnc(OC3CCC3)c([N+](=O)[O-])c2)cc(C)n1,VXAKRPHOVVYBAL-UHFFFAOYSA-N
rxn:4:203190:227360,CCC(=O)c1ccc(Cl)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,DDRGIAFDEZSKRM-UHFFFAOYSA-N
rxn:4:203190:227858,CN1Cc2cccc(-c3cnc(OCC4CC(F)(F)C4)nc3)c2C1,WGIUVPNKADCTEN-UHFFFAOYSA-N
rxn:4:203190:228099,CCN(C)c1cncc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,AAHMKFGBUBEGNF-UHFFFAOYSA-N
rxn:4:205065:223000,N#Cc1cc(C(F)(F)F)c(-c2ccc(C3CCCNC3)c(F)c2)cn1,PKSMIMBBNAYMHZ-UHFFFAOYSA-N
rxn:4:205264:222650,Cc1ccnc(NC(=O)c2ccc(-c3cc([N+](=O)[O-])cc(C)c3C#N)cc2)c1,HAVBOODKWPFHKA-UHFFFAOYSA-N
rxn:4:206992:225835,O=C(c1cncc(-c2cnc(-c3ccc(F)cc3)nc2)c1)N1CCC2(CC1)CC2(F)F,XWYBVAPEXLJRID-UHFFFAOYSA-N
rxn:4:207355:225881,COC(=O)c1cc(-c2ccc(C3CCOCC3)nc2F)c2[nH]c(C)nc2c1,MXNNRNLSVZMLPF-UHFFFAOYSA-N
rxn:4:208232:225656,CSc1ncc(-c2cncc(N3CCCCC3C)c2)c(Cl)n1,HSOVLHQGVJIZHB-UHFFFAOYSA-N
rxn:4:208261:222908,C#Cc1ncc(-c2cncc(NC(=O)OC(C)(C)C)c2)c(C)n1,FWMHUNITBVERDB-UHFFFAOYSA-N
rxn:4:208261:225806,C#Cc1ncc(-c2cnc(OC3CCCC3)cc2F)c(C)n1,NCVZPCDKVFMNGQ-UHFFFAOYSA-N
rxn:4:208302:225677,Cc1nc(C#N)ccc1-c1ccc(C2CCCCC2)nc1F,PDTMJRQWEPCIJW-UHFFFAOYSA-N
rxn:4:208353:222925,CN(C)c1ncc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)s1,YBPYPLQOHXQSEA-UHFFFAOYSA-N
rxn:4:208378:225320,Fc1c(-c2ncn(C3CC3)c2F)ccc(N2CCOCC2)c1F,SBMJLTKYEPUSHE-UHFFFAOYSA-N
rxn:4:210030:225881,N#Cc1nccc2c(-c3ccc(C4CCOCC4)nc3F)ccc(Cl)c12,VHPKYLLICIQYQQ-UHFFFAOYSA-N
rxn:4:210224:225684,Cc1nc(C2CCOCC2)ccc1-c1cc([N+](=O)[O-])cc2cccnc12,HIAYCJORHXKOQB-UHFFFAOYSA-N
rxn:4:217298:225878,N#Cc1ncc(F)c2c(-c3cc(Cl)cc(N4CCOCC4)c3)c[nH]c12,DJSNZUMLKTWACU-UHFFFAOYSA-N
rxn:4:217311:224161,CC(C)(C)OC(=O)N1Cc2ccc(-c3cc([N+](=O)[O-])cc4cn[nH]c34)cc2C1,ZIKSYACHNAZJPE-UHFFFAOYSA-N
rxn:4:217311:225208,Cc1nc(N2CCCC(C)C2)ncc1-c1cc([N+](=O)[O-])cc2cn[nH]c12,WCINDTBLJNYTLA-UHFFFAOYSA-N
rxn:4:217340:225634,Cc1cc(-c2cc([N+](=O)[O-])cc3nc[nH]c23)cnc1N1CCCCC1,CPXJEGFFOJCJML-UHFFFAOYSA-N
rxn:4:217340:225883,O=[N+]([O-])c1cc(-c2cnc(C3CCOCC3)c(Cl)c2)c2[nH]cnc2c1,YRIBJHPNTLCARI-UHFFFAOYSA-N
rxn:4:217545:224778,Cc1c([N+](=O)[O-])cc(-c2c(F)cc(OC3CCOCC3)cc2F)c2[nH]ncc12,WFZFHEKTVVNBRD-UHFFFAOYSA-N
rxn:4:217545:225061,Cc1c([N+](=O)[O-])cc(-c2ccc(N3CCC(C)CC3)cc2F)c2[nH]ncc12,ONXCPVRGAMAICF-UHFFFAOYSA-N
rxn:4:217558:225217,CC1CCCN(c2cc(F)c(-c3cc([N+](=O)[O-])cc4ncn(C)c34)cn2)C1,QFXWPAJPJUVXGN-UHFFFAOYSA-N
rxn:4:181631:225923,O=C1CC(c2ccc(-c3cnc(OC4CCCC4)nc3Cl)cc2F)C1,BCPVTKOHTYYMJM-UHFFFAOYSA-N
rxn:4:187023:225315,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3ccccc3F)nc2Cl)c1)N1CCC(F)(F)CC1,HDEHITRWPYCSJL-UHFFFAOYSA-N
rxn:4:187148:226814,O=C(Cc1ccc(-c2cnc(-c3ccco3)nc2Cl)c(F)c1)N1CCCC(C(F)(F)F)C1,QXDCKSHLKLELQN-UHFFFAOYSA-N
rxn:4:188346:226155,COCC(=O)c1ccc(-c2cc(C(C)=O)cc(C3CC3)c2)nc1,OFWLGKOKKCXUSU-UHFFFAOYSA-N
rxn:4:188722:226155,CC(=O)c1cc(-c2ccc(OCC3CC3)nc2F)cc(C2CC2)c1,XOCZKJSTNRJFKR-UHFFFAOYSA-N
rxn:4:188744:227794,COc1cc(-c2cc([N+](=O)[O-])cc(Cl)c2F)ccc1C=C[N+](=O)[O-],BDYZIYGSSYIPHD-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:4:191309:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(OC(F)F)c(F)n1,LXFXEENJFLSUOM-UHFFFAOYSA-N
rxn:4:195016:222925,CCc1ncc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)s1,FMCSQXPKFGSVFG-UHFFFAOYSA-N
rxn:4:195151:222803,Fc1c(N=C=S)ccc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)c1F,AZKRUZYNUPLFCR-UHFFFAOYSA-N
rxn:4:196248:222925,Fc1nc(C2CCC2)ccc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,BIMDNJLYUYNLKZ-UHFFFAOYSA-N
rxn:4:196442:222925,Fc1cc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)ccc1-c1ccc(Cl)nc1,JRSBGGBKYIGWRN-UHFFFAOYSA-N
rxn:4:196477:222847,N#Cc1cc(-c2ccc(-c3ccc(F)c(F)c3)nc2)cc(C2CCCNC2)c1,XBKPCLUIQZENSA-UHFFFAOYSA-N
rxn:4:203154:227450,FC1(F)CC1c1cccc(-c2cnc(OCC3CCC3)nc2)c1,RSOQDPODTZFLOI-UHFFFAOYSA-N
rxn:4:203154:227667,CC(=O)c1ccc(F)c(-c2cnc(OCC3CCC3)nc2)c1F,BKTJCLYQQCPYJP-UHFFFAOYSA-N
rxn:4:203190:227705,COc1cc(C(F)F)ncc1-c1cnc(OCC2CC(F)(F)C2)nc1,UDQGCHIDEAUHBD-UHFFFAOYSA-N
rxn:4:203190:228934,COc1cc(Cl)c(-c2cnc(OCC3CC(F)(F)C3)nc2)cn1,QBZMJKCHCDNCIE-UHFFFAOYSA-N
rxn:4:205612:226155,CC(=O)c1cc(-c2cnc(CC(C)C)nc2)cc(C2CC2)c1,MBDVHKNPONPDGM-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:4:208511:225881,CSc1ncc(-c2ccc(C3CCOCC3)nc2F)c(C)n1,PQSFMQSRNZVVMQ-UHFFFAOYSA-N
rxn:4:208996:225156,Cc1nc(C2CC2)nc(Cl)c1-c1cc(C(=O)N2CCCC2)ccc1F,XWCJTQWIYGBNGH-UHFFFAOYSA-N
rxn:4:215314:225201,N#Cc1cnc(-c2ccc(OC3CCCC3)c(F)c2F)c(C#N)c1,LBPCRSMSOLQMNC-UHFFFAOYSA-N
rxn:4:216471:225201,CCc1ncnc(-c2ccc(OC3CCCC3)c(F)c2F)n1,LZMCLAIRHLRQOU-UHFFFAOYSA-N
rxn:4:217311:224252,CC1CCCN(C(=O)c2ccc(-c3cc([N+](=O)[O-])cc4cn[nH]c34)cc2F)C1,SWGNIVILOGSQSW-UHFFFAOYSA-N
rxn:4:217545:224598,COc1cc(N2CCC(C)CC2)ccc1-c1cc([N+](=O)[O-])c(C)c2cn[nH]c12,MHBOGNDABVDISU-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:4:217545:225055,Cc1c([N+](=O)[O-])cc(-c2ccc(N3CCCC(C)C3)cc2Cl)c2[nH]ncc12,GWEWRORBAUYOHS-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:4:217545:226109,Cc1c([N+](=O)[O-])cc(-c2ccc(OCC(C)(C)C)cc2)c2[nH]ncc12,HUJUMEMQWYUOHZ-UHFFFAOYSA-N
rxn:4:217545:226235,CCCCOc1ccc(-c2cc([N+](=O)[O-])c(C)c3cn[nH]c23)c(C)n1,RBRYUYYWTDMTGI-UHFFFAOYSA-N
rxn:4:217558:226550,CCCOc1c(F)cc(-c2cc([N+](=O)[O-])cc3ncn(C)c23)cc1F,HCUIJVBBAMVQBW-UHFFFAOYSA-N
rxn:5:176852:226690:228825,COC(=O)c1cc(-c2cc(F)c(C)cc2F)c(OC)c(-c2ccc(-c3cscn3)nc2C)c1,JNAXPCVHSAFDBU-UHFFFAOYSA-N
rxn:4:173797:226327,COC(=O)c1c(F)cc(-c2ccc(C3(C#N)CC3)cc2Cl)cc1OCC(F)(F)F,VGYXOPBLCRKYTM-UHFFFAOYSA-N
rxn:4:175671:223259,COc1cc(-c2ccccc2OC(F)(F)F)ccc1-c1cnc(NC(C)=O)cc1C,KUDSDCZFUGABIV-UHFFFAOYSA-N
rxn:4:179620:224386,CC(=O)c1cc(C(C)=O)cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)c1,MMKWNBVXYFWXOA-UHFFFAOYSA-N
rxn:4:180084:227625,CC(=O)c1cc(-c2cnc(C3CCCO3)nc2)cc(C(C)C)c1,BLBAVCTUMSGUGM-UHFFFAOYSA-N
rxn:4:182176:222405,O=C1NC(=O)C(c2cccc(-c3ccc4cc(C(F)(F)F)ccc4c3)c2)N1,ZCIYSECESWGTMS-UHFFFAOYSA-N
rxn:4:188744:226012,COc1cc(-c2ccc(OCC(F)(F)F)cc2F)ccc1C=C[N+](=O)[O-],CCVJWPKQPLRMLC-UHFFFAOYSA-N
rxn:4:188744:228382,COc1cc(-c2cc(Cl)c(C)nc2OC)ccc1C=C[N+](=O)[O-],ZOABFFFCKSCINE-UHFFFAOYSA-N
rxn:4:189246:227712,CN(C)CCc1ccc(-c2ccc(OC(F)F)c(F)c2)c(F)c1,ODEQWBHBAIKUGJ-UHFFFAOYSA-N
rxn:4:189452:226814,COc1cc(C(=O)N2CCC2)c(F)cc1-c1cnc(-c2ccco2)nc1Cl,NMDWUZVKPHPDLZ-UHFFFAOYSA-N
rxn:4:195820:222925,Fc1c(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cnc(Cl)c1C1CC1,NQWLFWIAOWKXJV-UHFFFAOYSA-N
rxn:4:196867:226155,CC(=O)c1cc(-c2ccc(C3CCOCC3)nc2F)cc(C2CC2)c1,INFKMPFKLBLSIG-UHFFFAOYSA-N
rxn:4:198255:222925,Cc1cc(F)ncc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,VXCRVHBUBOLQEO-UHFFFAOYSA-N
rxn:4:201294:225946,CC(=O)c1cc(-c2cnc(OCC3CC3)c(C#N)c2)cc(C(F)(F)F)c1,NSBUFXSRSLEOKZ-UHFFFAOYSA-N
rxn:4:202306:223760,CCN1CCN(Cc2cc(-c3cc(OC)c(OCc4ccccc4)cc3OC)cc(C(C)(C)C)c2)CC1,PNLVIZHISYOTGL-UHFFFAOYSA-N
rxn:4:203100:226336,CCCOc1ncc(-c2cc(C#N)c(C3CC3)cc2Cl)c(C)n1,ZALZMGDCQMQMPJ-UHFFFAOYSA-N
rxn:4:203146:228428,COc1cc(F)c(F)c(-c2cnc(OCC3CCC3)cn2)c1,LVFFDIVLKYRCSH-UHFFFAOYSA-N
rxn:4:203146:228442,COc1cc(Cl)c(F)cc1-c1cnc(OCC2CCC2)cn1,FOKGNIZBNUNMAZ-UHFFFAOYSA-N
rxn:4:203154:227360,CCC(=O)c1ccc(Cl)c(-c2cnc(OCC3CCC3)nc2)c1,KDHGIIKZQTXVRH-UHFFFAOYSA-N
rxn:4:203190:227322,COc1c(-c2cnc(OCC3CC(F)(F)C3)nc2)cncc1C(C)C,KYMKHXNJBXIAIV-UHFFFAOYSA-N
rxn:4:205242:226340,N#Cc1cc(-c2cnc(OC3CC3)nc2)c(Cl)c(C2CC2)c1,GAIYGOJYTVCXTH-UHFFFAOYSA-N
rxn:4:208185:222925,FC(F)(F)c1ncc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cn1,JBZLSVYWYLZCSL-UHFFFAOYSA-N
rxn:4:208261:223007,C#Cc1ncc(-c2cc(F)cc(C3CCNCC3)c2)c(C)n1,SJLAWBAUSCNVLN-UHFFFAOYSA-N
rxn:4:208271:225320,Cc1cc(C#N)cnc1-c1ccc(N2CCOCC2)c(F)c1F,ZSDJVCSAUBUAFH-UHFFFAOYSA-N
rxn:4:208322:225881,Cc1cc(Cl)c(C#N)nc1-c1ccc(C2CCOCC2)nc1F,HZFJZJLGVGJUKM-UHFFFAOYSA-N
rxn:4:208400:225802,Cc1cc([N+](=O)[O-])cc(-c2ccc(OC3CCCC3)nc2F)n1,LJMCXYYVTANEAM-UHFFFAOYSA-N
rxn:4:210221:225881,O=[N+]([O-])c1cc(-c2ccc(C3CCOCC3)nc2F)cc2cccnc12,XDWKZBXBJPVBHO-UHFFFAOYSA-N
rxn:4:210843:225684,Cc1nc(C2CCOCC2)ccc1-c1cc(C)c2nc(C(C)C)[nH]c2c1,LRXADAFOYSLUSY-UHFFFAOYSA-N
rxn:4:217311:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cc([N+](=O)[O-])cc4cn[nH]c34)cc2)CC1,OPHIAJGQUXLSMF-WKILWMFISA-N
rxn:4:217338:224977,N#Cc1cc(-c2cc([N+](=O)[O-])cc3[nH]ncc23)ccc1N1CCCCC1,IMIMGCUYSGTWHX-UHFFFAOYSA-N
rxn:4:217545:222869,Cc1c([N+](=O)[O-])cc(-c2ccc(F)c(C(=O)NCC(C)C)c2)c2[nH]ncc12,WBZZXJCGFGVJGZ-UHFFFAOYSA-N
rxn:4:217545:225054,Cc1c([N+](=O)[O-])cc(-c2ccc(N3CCCCC3C)cc2Cl)c2[nH]ncc12,WIJJXQOHJHCJSD-UHFFFAOYSA-N
rxn:4:217545:226277,Cc1c([N+](=O)[O-])cc(-c2ccc(OCC(C)(C)C)nc2)c2[nH]ncc12,SMRQUQXCZWGUHL-UHFFFAOYSA-N
rxn:4:217545:226419,Cc1c([N+](=O)[O-])cc(-c2ccc(N3CCCC3)cc2Cl)c2[nH]ncc12,HCMDZQNNYZBJCH-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:4:217558:226488,Cn1cnc2cc([N+](=O)[O-])cc(-c3ccc(OCCCF)c(F)c3)c21,IETFIKMGUQXJHX-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:4:181204:225881,CC(=O)c1cc(Cl)cc(-c2ccc(C3CCOCC3)nc2F)c1,QCUJTQOMMNFTBL-UHFFFAOYSA-N
rxn:4:185707:226155,CCOC(=O)c1noc(-c2cc(C(C)=O)cc(C3CC3)c2)c1OC,NKOPEQPORSZBOP-UHFFFAOYSA-N
rxn:4:188744:228108,CCc1ncc(C#N)cc1-c1ccc(C=C[N+](=O)[O-])c(OC)c1,OIECXJOAJQAJKJ-UHFFFAOYSA-N
rxn:4:189071:228215,Cc1ccc(-c2ccc(OCC3CCC3)nc2)c(F)c1C#N,KELNPLWMGLGBQF-UHFFFAOYSA-N
rxn:4:189246:226893,CN(C)CCc1ccc(-c2cc(Cl)c(C(F)(F)F)cc2F)c(F)c1,UMGWVXONVNGBNM-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:4:191632:225217,CC1CCCN(c2cc(F)c(-c3cc([N+](=O)[O-])cc(C(F)(F)F)c3F)cn2)C1,OHNBRDQAINZECB-UHFFFAOYSA-N
rxn:4:193228:225315,O=C(c1cc(Cl)cc(-c2cnc(-c3ccccc3F)nc2Cl)c1)N1CCSCC1,OHAFLLDFTMEWDF-UHFFFAOYSA-N
rxn:4:196829:226155,CC(=O)c1cc(-c2ccc(C3CCCOC3)cn2)cc(C2CC2)c1,LINSZSLKXBHYAR-UHFFFAOYSA-N
rxn:4:196867:226320,N#CC1(c2ccc(F)c(-c3ccc(C4CCOCC4)nc3F)c2)CC1,WKSQQSMVDLGWID-UHFFFAOYSA-N
rxn:4:196867:227682,N#Cc1cc(-c2ccc(C3CCOCC3)nc2F)cc([N+](=O)[O-])c1,LZSAZNODKIHZLQ-UHFFFAOYSA-N
rxn:4:197251:222982,O[C@@H]1CCN(Cc2ccc(-c3ccc4cc(C(F)(F)F)ccc4n3)cc2)C1,NZBLSFCHLWSDRR-GOSISDBHSA-N
rxn:4:198254:222925,Cc1nc(F)ccc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,ZMWGPMRYOFDXLH-UHFFFAOYSA-N
rxn:4:203190:225817,FC1(F)CC(COc2ncc(-c3ccc(C(F)(F)F)c(C4CC4)c3)cn2)C1,CDJRSSIWCYKYPX-UHFFFAOYSA-N
rxn:4:203190:225842,Cc1ccn(-c2ccc(-c3cnc(OCC4CC(F)(F)C4)nc3)c(Cl)c2)n1,XUILSEQJKIACAO-UHFFFAOYSA-N
rxn:4:203190:226219,Cc1ccc2ccc(-c3cnc(OCC4CC(F)(F)C4)nc3)c(F)c2n1,BOHOZQBHNWPYLX-UHFFFAOYSA-N
rxn:4:203190:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,QLGDDXXELVKSGN-UHFFFAOYSA-N
rxn:4:203190:229096,Cc1cnc(Cl)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,SETBDKVCRSZAAN-UHFFFAOYSA-N
rxn:4:205044:223000,N#Cc1cc([N+](=O)[O-])c(F)cc1-c1ccc(C2CCCNC2)c(F)c1,VAFTYDDPULGEPD-UHFFFAOYSA-N
rxn:4:208222:222925,CSc1ncc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cn1,NIWJEKPVCGHXHE-UHFFFAOYSA-N
rxn:4:208261:224780,C#Cc1ncc(-c2ccc(C3CCOC3)c(C(F)(F)F)c2)c(C)n1,AVASFYQLBVHIES-UHFFFAOYSA-N
rxn:4:208261:225285,C#Cc1ncc(-c2cnc(CC(C)C)c(C(F)(F)F)c2)c(C)n1,KMLBDRYHFBZRRK-UHFFFAOYSA-N
rxn:4:208261:225576,C#Cc1ncc(-c2ccc(N3CCCC3)c(C#N)c2)c(C)n1,VDMUNNKAIZEWTO-UHFFFAOYSA-N
rxn:4:208451:225881,Cc1nc(Cl)c(-c2ccc(C3CCOCC3)nc2F)cc1[N+](=O)[O-],YUEQPLPFPWHFGL-UHFFFAOYSA-N
rxn:4:208669:224689,O=C(c1ccc(-c2cnc(-c3ccco3)nc2Cl)c(Cl)c1)N1CCCCC1,ZNCUSLKAFGGIAO-UHFFFAOYSA-N
rxn:4:217543:225055,CC1CCCN(c2ccc(-c3cc([N+](=O)[O-])cc4cnn(C)c34)c(Cl)c2)C1,CYWDZQFTYBAQML-UHFFFAOYSA-N
rxn:4:217545:222865,CCCCNC(=O)c1ccc(-c2cc([N+](=O)[O-])c(C)c3cn[nH]c23)cc1Cl,JPGNHVBPJKRUND-UHFFFAOYSA-N
rxn:4:217545:222876,Cc1c([N+](=O)[O-])cc(-c2ccc(C(=O)NC(C)(C)C)c(F)c2)c2[nH]ncc12,GSNJSWBKERSPSD-UHFFFAOYSA-N
rxn:4:217545:224596,COc1cc(N2CCCCC2C)ccc1-c1cc([N+](=O)[O-])c(C)c2cn[nH]c12,IHDLXYGTXJRZSV-UHFFFAOYSA-N
rxn:4:217545:225688,Cc1c([N+](=O)[O-])cc(-c2cnc(C3CCCCC3)c(Cl)c2)c2[nH]ncc12,HIRSJRZXLAPFFY-UHFFFAOYSA-N
rxn:4:217565:226554,CCCOc1cc(F)c(-c2cc([N+](=O)[O-])cc3cn(C)nc23)cc1F,NEECSTTUVOUTKM-UHFFFAOYSA-N
rxn:4:180157:222807,COc1cc(-c2ccc(F)cc2)ccc1-c1cc(C(=O)NC2CC2)cc([N+](=O)[O-])c1,DOBDMYCHXZIGDI-UHFFFAOYSA-N
rxn:4:185753:225238,Fc1ccc(-c2ncc(-c3cnccc3OC(C(F)(F)F)C(F)(F)F)cc2Cl)cc1,WZDDPOUZNNXOQO-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:4:189246:227092,Cc1nc(C2CCC2)ccc1-c1ccc(CCN(C)C)cc1F,GVGLKUISOZZPAM-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:4:193502:226618,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccccn3)nc2)c1)N1CCCCC1,XKAUFEOACQNHDN-UHFFFAOYSA-N
rxn:4:195624:226155,CC(=O)c1cc(-c2cc(C)c(F)c([N+](=O)[O-])c2)cc(C2CC2)c1,QHAYKFOIEZDDNT-UHFFFAOYSA-N
rxn:4:195627:222925,Cc1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c([N+](=O)[O-])c1F,QCMCNWYQVCEQLI-UHFFFAOYSA-N
rxn:4:195643:225849,Cc1cc([N+](=O)[O-])cc(-c2cnc(N3CCCCC3)cc2F)c1F,IOVPAUDVLAZVAC-UHFFFAOYSA-N
rxn:4:195704:226155,CC(=O)c1cc(-c2cc([N+](=O)[O-])c(F)c(C)c2F)cc(C2CC2)c1,UELAIVPEESXRKV-UHFFFAOYSA-N
rxn:4:196844:226155,CC(=O)c1cc(-c2ccc(C3CCOCC3)nc2)cc(C2CC2)c1,OEUXMJCGDCMXII-UHFFFAOYSA-N
rxn:4:196853:226155,CC(=O)c1cc(-c2ccc(C3CCCOC3)nc2)cc(C2CC2)c1,MFQGSULAFXBKFZ-UHFFFAOYSA-N
rxn:4:196866:226155,CC(=O)c1cc(-c2ccc(C3CCCOC3)nc2F)cc(C2CC2)c1,HUQDCBVYZRZYFV-UHFFFAOYSA-N
rxn:4:198226:222925,Cc1cc(Cl)cnc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,CUJVXVHVNIDEEI-UHFFFAOYSA-N
rxn:4:198252:222925,Cc1cc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cnc1F,QVDCNNKHDBLURN-UHFFFAOYSA-N
rxn:4:198259:222925,Cc1nc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)ccc1F,ODZPZAQTFZDESS-UHFFFAOYSA-N
rxn:4:198602:222925,FC(F)(F)c1cc(-c2cnc3c(c2)OCCO3)ccc1C1CNC1,WARCWCPVJNCTSB-UHFFFAOYSA-N
rxn:4:203190:227432,Cc1nc(C2COC2)ccc1-c1cnc(OCC2CC(F)(F)C2)nc1,MMXOWAIIJAOHNM-UHFFFAOYSA-N
rxn:4:203190:229024,Cc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cnc1C,CMDZQVFODYGESY-UHFFFAOYSA-N
rxn:4:205264:225217,Cc1cc([N+](=O)[O-])cc(-c2cnc(N3CCCC(C)C3)cc2F)c1C#N,RLGWEXQYSZXPBI-UHFFFAOYSA-N
rxn:4:208322:225677,Cc1cc(Cl)c(C#N)nc1-c1ccc(C2CCCCC2)nc1F,KSPAPLGVCXPBBH-UHFFFAOYSA-N
rxn:4:208511:222925,CSc1ncc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c(C)n1,MMTQHQGWAVOTQJ-UHFFFAOYSA-N
rxn:4:217338:225275,COCCOc1c(F)c(C)cc(-c2cc([N+](=O)[O-])cc3[nH]ncc23)c1F,RCNGFMYLRIEKDG-UHFFFAOYSA-N
rxn:4:217340:224355,O=[N+]([O-])c1cc(-c2ccc(N3CCC4(CC3)OCCO4)nc2)c2[nH]cnc2c1,BQBAKFJAWOETJE-UHFFFAOYSA-N
rxn:4:217340:225801,O=[N+]([O-])c1cc(-c2ccnc(OC3CCCC3)c2Cl)c2[nH]cnc2c1,DAPRGBSPBAFMQL-UHFFFAOYSA-N
rxn:4:217508:225884,Cc1nc2[nH]cc(C#N)c2cc1-c1ccc(C2COCCO2)c(F)c1,YWNPQKVUGUHYTO-UHFFFAOYSA-N
rxn:4:217545:225053,Cc1c([N+](=O)[O-])cc(-c2ccc(N3CCCCC3C)cc2F)c2[nH]ncc12,MPXHWQRKIXKCKL-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:4:217545:226864,Cc1c([N+](=O)[O-])cc(-c2cc(F)c(OC(F)F)c(F)c2)c2[nH]ncc12,MNFRXIQBCJKOHT-UHFFFAOYSA-N
rxn:4:218448:224705,Cc1c(-c2ccc(N3CCC(C)CC3)c(F)c2F)cnc2nccnc12,ABILBHYAYUCPNI-UHFFFAOYSA-N
rxn:4:181194:225881,Fc1nc(C2CCOCC2)ccc1-c1cc(C2CO2)ccc1Cl,SRFNSSWYKJPKOJ-UHFFFAOYSA-N
rxn:4:181550:225881,CC(=O)c1cc(C)c(Cl)c(-c2ccc(C3CCOCC3)nc2F)c1,UETQGYVHXXQKGU-UHFFFAOYSA-N
rxn:4:188744:227763,COc1cc(-c2cc(OC)c(Cl)c(F)c2F)ccc1C=C[N+](=O)[O-],NRKMMJLHIYAAIY-UHFFFAOYSA-N
rxn:4:189246:227720,CN(C)CCc1ccc(-c2ccc(OC(F)F)cc2Cl)c(F)c1,UTAWOUYMNLNPCA-UHFFFAOYSA-N
rxn:4:195643:226431,Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCCC3)c(F)c2)c1F,RTNHUFCZMPMTEX-UHFFFAOYSA-N
rxn:4:195643:226675,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCC3)nc2Cl)c1F,SAZJKDAHSPQTKW-UHFFFAOYSA-N
rxn:4:196526:226155,CC(=O)c1cc(-c2ccc(C3CCOC3)nc2F)cc(C2CC2)c1,YLEMHDZAQPTZEF-UHFFFAOYSA-N
rxn:4:196845:226155,CC(=O)c1cc(-c2ccc(C3CCSCC3)nc2)cc(C2CC2)c1,MOANSSULZHPUKT-UHFFFAOYSA-N
rxn:4:198285:222925,Cc1c(F)cnc(Cl)c1-c1ccc(C2CNC2)c(C(F)(F)F)c1,FUDDQJZBHULXAN-UHFFFAOYSA-N
rxn:4:198326:222925,Cc1cc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c(C)nc1Cl,CXWGRICGCVMBMV-UHFFFAOYSA-N
rxn:4:198483:222925,Fc1cc2nc(Cl)sc2cc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,FGZQKJOAPSUBJW-UHFFFAOYSA-N
rxn:4:201290:226320,CCCCOc1cnc(-c2cc(C3(C#N)CC3)ccc2F)cn1,DPVYSPJRQPTYMS-UHFFFAOYSA-N
rxn:4:203100:226340,CCCOc1ncc(-c2cc(C#N)cc(C3CC3)c2Cl)c(C)n1,HLCQODQNKVVUPB-UHFFFAOYSA-N
rxn:4:203146:228369,Cc1ccc([N+](=O)[O-])cc1-c1cnc(OCC2CCC2)cn1,QZSQPFLKNZXLMG-UHFFFAOYSA-N
rxn:4:203190:226003,COC(=O)c1ccc([N+](=O)[O-])cc1-c1cnc(OCC2CC(F)(F)C2)nc1,NJVKYCDHNZRTCU-UHFFFAOYSA-N
rxn:4:205264:225320,Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCOCC3)c(F)c2F)c1C#N,LNNITCHQNBEOOS-UHFFFAOYSA-N
rxn:4:205264:225802,Cc1cc([N+](=O)[O-])cc(-c2ccc(OC3CCCC3)nc2F)c1C#N,VTMWPWJRULRLRY-UHFFFAOYSA-N
rxn:4:208038:222699,N#Cc1cc(Cl)ncc1-c1ccc(C2CCCNC2)c(C(F)(F)F)c1,IVGUFJFVLNLIOF-UHFFFAOYSA-N
rxn:4:208261:225590,C#Cc1ncc(-c2ccc(CN3CCCC3)c(F)c2)c(C)n1,VUZINUKRSKLFAM-UHFFFAOYSA-N
rxn:4:208667:224645,COc1cc(C(=O)N2CCCC2)ccc1-c1cnc(-c2ccoc2)nc1Cl,LWSSBSBYDWXXKA-UHFFFAOYSA-N
rxn:4:209093:225677,O=C1OCCN1c1cncc(-c2ccc(C3CCCCC3)nc2F)c1,XLSNJBUCMWVNHM-UHFFFAOYSA-N
rxn:4:217340:225739,CCCCOc1c(F)cc(-c2cc([N+](=O)[O-])cc3nc[nH]c23)cc1F,FNXPDKUSQZAJBV-UHFFFAOYSA-N
rxn:4:217357:225806,O=[N+]([O-])c1cc(-c2cnc(OC3CCCC3)cc2F)cc2[nH]nc(Cl)c12,UJTZQSVMGRPPEY-UHFFFAOYSA-N
rxn:4:217448:225234,CSc1ncc(-c2ccc(N3CCCCC3)c(F)c2F)c2cncn12,MRUDOSBRQQVMDQ-UHFFFAOYSA-N
rxn:4:217545:225802,Cc1c([N+](=O)[O-])cc(-c2ccc(OC3CCCC3)nc2F)c2[nH]ncc12,IUKQHLQQFXEWOH-UHFFFAOYSA-N
rxn:4:217545:226134,Cc1c(-c2cc([N+](=O)[O-])c(C)c3cn[nH]c23)cc(C#N)cc1C1CC1,KITPCEHFFGQNQB-UHFFFAOYSA-N
rxn:4:217545:226275,Cc1cc(-c2cc([N+](=O)[O-])c(C)c3cn[nH]c23)cnc1OCC(C)C,ADMMBEHABGHUCK-UHFFFAOYSA-N
rxn:4:217545:226441,Cc1c([N+](=O)[O-])cc(-c2ccc(N3CCCC3)cc2F)c2[nH]ncc12,OOAKLAAZDFOZPW-UHFFFAOYSA-N
rxn:4:217545:226524,CCOC(=O)c1ccc(-c2cc([N+](=O)[O-])c(C)c3cn[nH]c23)c(F)c1,YVGLKBXYGBMHHW-UHFFFAOYSA-N
rxn:4:217545:226554,CCCOc1cc(F)c(-c2cc([N+](=O)[O-])c(C)c3cn[nH]c23)cc1F,KGRDNQLOFWNBSL-UHFFFAOYSA-N
rxn:5:192493:222957:228589,Cc1cc(-c2ccc(-c3ccc(C(C)C)nc3)c(CN(C)C)c2)cc(C2CCCNC2)c1,ZGIPVUVHGDCOQM-UHFFFAOYSA-N
rxn:4:184418:225839,CCOC(=O)c1cc(C#N)cc(-c2cnc(-c3cccc(F)c3)nc2)c1C(F)F,HUNJDPJNWRASCY-UHFFFAOYSA-N
rxn:4:188744:227283,COc1cc(-c2cc(C#N)nc(C3CC3)c2)ccc1C=C[N+](=O)[O-],DWQMPWBCUYEBHM-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:4:188744:227798,COc1cc(-c2ccc(Cl)c([N+](=O)[O-])c2F)ccc1C=C[N+](=O)[O-],RMTFXYKXMOPZFE-UHFFFAOYSA-N
rxn:4:191828:222925,COc1nc(C(F)(F)F)ccc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,RGXVNNCHBZCNEO-UHFFFAOYSA-N
rxn:4:192016:224014,COc1cc(C(C)=O)cnc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1Cl,QNVYMUKOXMWRED-UHFFFAOYSA-N
rxn:4:195252:223200,Fc1cc(C(F)(F)F)nc(F)c1-c1ccc(C2CCNC2)cc1,KMVPJUWZZUIXCS-UHFFFAOYSA-N
rxn:4:195643:225654,Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCCC(C)C3)nc2)c1F,HNRDKOQCWKPKMO-UHFFFAOYSA-N
rxn:4:195643:226729,Cc1cc([N+](=O)[O-])cc(-c2cnc(OC3CCOC3)nc2)c1F,UFSBLAAMUZYPSE-UHFFFAOYSA-N
rxn:4:196519:226155,CC(=O)c1cc(-c2ccc(C3CCOC3)nc2)cc(C2CC2)c1,HIHCMQSSGBAJBJ-UHFFFAOYSA-N
rxn:4:196526:227787,O=[N+]([O-])c1cc(-c2ccc(C3CCOC3)nc2F)cc(Cl)c1F,DHCZDISBUVWEAH-UHFFFAOYSA-N
rxn:4:196526:227793,O=[N+]([O-])c1cc(-c2ccc(C3CCOC3)nc2F)c(F)cc1Cl,ZGEMCEABGGEHJR-UHFFFAOYSA-N
rxn:4:196868:226155,CC(=O)c1cc(-c2ccc(C3CCCCO3)nc2F)cc(C2CC2)c1,ONOHMICCOBJAKR-UHFFFAOYSA-N
rxn:4:198320:222925,Cc1cc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cnc1C,WJUMHLCHMDHYPM-UHFFFAOYSA-N
rxn:4:198328:222925,Cc1c(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cnc(Cl)c1C,WCLWTAMFORUTHH-UHFFFAOYSA-N
rxn:4:203154:227530,COC(=O)c1ccc(F)c(-c2cnc(OCC3CCC3)nc2)c1,QXHAONXFTPOOMC-UHFFFAOYSA-N
rxn:4:203154:228019,CC(=O)c1ccc(C)c(-c2cnc(OCC3CCC3)nc2)c1,NWKCJTQYJVRTAU-UHFFFAOYSA-N
rxn:4:203190:228406,COc1ccc(F)c(-c2cnc(OCC3CC(F)(F)C3)nc2)c1F,ZSSDZKJVWVIKNI-UHFFFAOYSA-N
rxn:4:203190:229126,Cc1cc(F)c(-c2cnc(OCC3CC(F)(F)C3)nc2)cn1,KHKBYMHIVZJGEC-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:4:205264:225684,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCOCC3)nc2C)c1C#N,LMDIRLQBVHBCHJ-UHFFFAOYSA-N
rxn:4:208194:222803,C#Cc1nn(C)cc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,DUMJFDORMRWIFU-UHFFFAOYSA-N
rxn:4:208261:225684,C#Cc1ncc(-c2ccc(C3CCOCC3)nc2C)c(C)n1,URMAXBTWAOJHCA-UHFFFAOYSA-N
rxn:4:210528:225684,Cc1nc(C2CCOCC2)ccc1-c1cnc2c(c1)C(C#N)CCC2,ITAZOHJAFQZYFC-UHFFFAOYSA-N
rxn:4:217311:224258,CC1CCCCN1C(=O)c1ccc(-c2cc([N+](=O)[O-])cc3cn[nH]c23)c(Cl)c1,ZFMILCHKWPEBMZ-UHFFFAOYSA-N
rxn:4:217311:224355,O=[N+]([O-])c1cc(-c2ccc(N3CCC4(CC3)OCCO4)nc2)c2[nH]ncc2c1,CMJKSVNCNXVZEO-UHFFFAOYSA-N
rxn:4:217311:225061,CC1CCN(c2ccc(-c3cc([N+](=O)[O-])cc4cn[nH]c34)c(F)c2)CC1,JKMGEMCFBPASQB-UHFFFAOYSA-N
rxn:4:217545:222946,Cc1c([N+](=O)[O-])cc(-c2cnc(N3CCCCC3O)nc2Cl)c2[nH]ncc12,QUVIGPZKCNZHJT-UHFFFAOYSA-N
rxn:4:217545:226506,Cc1c([N+](=O)[O-])cc(-c2cc(OCC3CC3)ncc2F)c2[nH]ncc12,HDAYQAKIZWWNKW-UHFFFAOYSA-N
rxn:4:217545:226550,CCCOc1c(F)cc(-c2cc([N+](=O)[O-])c(C)c3cn[nH]c23)cc1F,NXELBVPNTMTDAK-UHFFFAOYSA-N
rxn:5:176861:226690:228341,COC(=O)c1ccc(-c2ccc(OC(F)F)cc2)c(-c2ccc(-c3cscn3)nc2C)c1OC,IEMCKLZIUIOJFM-UHFFFAOYSA-N
rxn:4:180084:227426,CC(=O)c1cc(-c2ccc(C3CCCO3)nc2)cc(C(C)C)c1,CFOGQOLMLULXPS-UHFFFAOYSA-N
rxn:4:181523:226508,CC(=O)c1cc(C)cc(-c2ccc(OCC3CC3)nc2F)c1,ZEEBGPPYECSKSU-UHFFFAOYSA-N
rxn:4:188744:227779,COc1cc(-c2cc([N+](=O)[O-])cc(F)c2F)ccc1C=C[N+](=O)[O-],IFKJFWQNOIHGDX-UHFFFAOYSA-N
rxn:4:188744:227795,COc1cc(-c2ccc(F)c([N+](=O)[O-])c2F)ccc1C=C[N+](=O)[O-],MKPFPVUMXBQKAI-UHFFFAOYSA-N
rxn:4:188959:226155,CC(=O)c1cc(-c2ccc(OCC(C)C)nc2F)cc(C2CC2)c1,OLMUTKWTKZSMHY-UHFFFAOYSA-N
rxn:4:193287:226707,O=C(c1ccc(-c2cnc(Cl)c(-c3ccco3)c2)c(F)c1F)N1CCOCC1,QQALPHMYFIHTHE-UHFFFAOYSA-N
rxn:4:195123:222787,CC(C)(C)OC(=O)Nc1ccc(-c2nccc(C(F)F)c2F)c(Cl)c1,QDPKRYXTMSCBHY-UHFFFAOYSA-N
rxn:4:195643:225193,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3COCCO3)c(C#N)c2)c1F,PCOMFIVUDYXKJT-UHFFFAOYSA-N
rxn:4:195643:225881,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCOCC3)nc2F)c1F,NCFNQIZIGLBMPC-UHFFFAOYSA-N
rxn:4:195643:226012,Cc1cc([N+](=O)[O-])cc(-c2ccc(OCC(F)(F)F)cc2F)c1F,WFPHPTLGPLHMLH-UHFFFAOYSA-N
rxn:4:195643:226572,Cc1cc([N+](=O)[O-])cc(-c2cnc(OC3CCCC3)nc2)c1F,ARJDRRKIPYSRLO-UHFFFAOYSA-N
rxn:4:195643:226685,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCOCC3)nc2)c1F,GJSBPYGLJNMGDE-UHFFFAOYSA-N
rxn:4:195805:222925,Fc1nc(C2CC2)ccc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,KBDAALWMFFUDTR-UHFFFAOYSA-N
rxn:4:196826:226155,CC(=O)c1cc(-c2ccc(C3CCCCO3)cn2)cc(C2CC2)c1,RYOKMQQGZIBUCZ-UHFFFAOYSA-N
rxn:4:198939:222925,Cn1ccc2ccc(-c3ccc(C4CNC4)c(C(F)(F)F)c3)c(F)c21,KJLHGNYQCKEVGO-UHFFFAOYSA-N
rxn:4:205264:225300,Cc1cc([N+](=O)[O-])cc(-c2ccc(OC3CCOCC3)nc2F)c1C#N,XIBWYKFATVTPEY-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:4:205264:225559,Cc1cc([N+](=O)[O-])cc(-c2ccc(OCC3CCOC3)cc2)c1C#N,VYSOLIBTPGGSNH-UHFFFAOYSA-N
rxn:4:205264:225982,Cc1cc([N+](=O)[O-])cc(-c2cnc(N3CCOCC3)cc2F)c1C#N,GKTNLDMBHFIFPL-UHFFFAOYSA-N
rxn:4:205264:226679,Cc1cc([N+](=O)[O-])cc(-c2cnc(N3CCCC3)cc2F)c1C#N,TXHZFZXTXXQIES-UHFFFAOYSA-N
rxn:4:206027:227989,CC#Cc1ccc(F)c(-c2cnc(OC3CCCC3)cn2)c1,RQHOMQYYSDIPJL-UHFFFAOYSA-N
rxn:4:208038:224702,Cc1c(-c2cnc(Cl)cc2C#N)cc(F)c(OC2CCCC2)c1F,PLEKDNAPBUEUDI-UHFFFAOYSA-N
rxn:4:208162:225217,CC1CCCN(c2cc(F)c(-c3cc([N+](=O)[O-])cnc3F)cn2)C1,DFFBTWMFICAXBH-UHFFFAOYSA-N
rxn:4:208261:225182,C#Cc1ncc(-c2ccnc(OC3CCCCC3)c2Cl)c(C)n1,PVOAWQASNOZNHH-UHFFFAOYSA-N
rxn:4:208261:225688,C#Cc1ncc(-c2cnc(C3CCCCC3)c(Cl)c2)c(C)n1,ZEJSKIYIWVDLTP-UHFFFAOYSA-N
rxn:4:209915:225684,Cc1nc(C2CCOCC2)ccc1-c1cc([N+](=O)[O-])cc2scnc12,LLWYNHYIRQRHRC-UHFFFAOYSA-N
rxn:4:217340:225849,O=[N+]([O-])c1cc(-c2cnc(N3CCCCC3)cc2F)c2[nH]cnc2c1,VDRMVYJATHVMMK-UHFFFAOYSA-N
rxn:4:217545:226278,Cc1nc(OCC(C)C)ccc1-c1cc([N+](=O)[O-])c(C)c2cn[nH]c12,RTNFDPTUYXIVTI-UHFFFAOYSA-N
rxn:4:217545:226861,Cc1c([N+](=O)[O-])cc(-c2ccc(OC(F)(F)F)c(F)c2)c2[nH]ncc12,WWOTWNFVNWFLHO-UHFFFAOYSA-N
rxn:4:217558:224705,CC1CCN(c2ccc(-c3cc([N+](=O)[O-])cc4ncn(C)c34)c(F)c2F)CC1,BKRLOIGPODIDLA-UHFFFAOYSA-N
rxn:4:217565:226525,CCCOc1ccc(-c2cc([N+](=O)[O-])cc3cn(C)nc23)c(F)c1F,MXTGZGISELKRKH-UHFFFAOYSA-N
rxn:5:182143:225601:229088,COc1c(-c2ccc(C3(C#N)CCC3)cc2F)cc(-c2cc(C(C)=O)cs2)c2occc12,STIJITXGGXOKKC-UHFFFAOYSA-N
rxn:4:181003:223130,OC1CN(Cc2ccc(-c3ccc(C(F)(F)F)c(F)c3)cc2)C1,NLJFZXPKDOWWNE-UHFFFAOYSA-N
rxn:4:188744:228901,COc1cc(-c2cnc(Cl)cc2OC)ccc1C=C[N+](=O)[O-],LJKSVNMFTJUVRA-UHFFFAOYSA-N
rxn:4:191376:225881,C#Cc1cc(-c2ccc(C3CCOCC3)nc2F)cc([N+](=O)[O-])c1,FBIQCJXERLGGJF-UHFFFAOYSA-N
rxn:4:195006:226155,CC(=O)c1cc(-c2c(Cl)cc(C#N)c(F)c2F)cc(C2CC2)c1,AHWMGWVKTKJRLW-UHFFFAOYSA-N
rxn:4:195643:226441,Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCCC3)cc2F)c1F,GCLUTJOJMCQHIN-UHFFFAOYSA-N
rxn:4:195643:226643,Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCOCC3)nc2)c1F,MJHQQVSTHWSSMN-UHFFFAOYSA-N
rxn:4:196482:222847,N#Cc1cc(-c2cc(Cl)c(-c3ccc(F)c(F)c3)cn2)cc(C2CCCNC2)c1,UBVUZVWFMRLFSN-UHFFFAOYSA-N
rxn:4:196816:226155,CC(=O)c1cc(-c2ccc(C3CCOCC3)cn2)cc(C2CC2)c1,NTEXWICJMCTCRQ-UHFFFAOYSA-N
rxn:4:196868:228208,Fc1nc(C2CCCCO2)ccc1-c1cc(C2CC2)cnc1Cl,XASJSELHCOOEKD-UHFFFAOYSA-N
rxn:4:196868:228332,COc1cc(SC)c(-c2ccc(C3CCCCO3)nc2F)cn1,QHQAGEHHZHQUDL-UHFFFAOYSA-N
rxn:4:196868:228886,CCc1ncc(-c2ccc(C3CCCCO3)nc2F)c(Cl)n1,NYHABGWGCZXIPV-UHFFFAOYSA-N
rxn:4:198256:222925,Cc1cc(F)cnc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,JDGHNHRDYCWKPK-UHFFFAOYSA-N
rxn:4:198286:222925,Cc1nc(Cl)c(F)cc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,JYHDOVJDLSPGMH-UHFFFAOYSA-N
rxn:4:203190:228603,CC(=O)c1cccc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1,YCDLOKGMUCQVFW-UHFFFAOYSA-N
rxn:4:205037:225219,CC1CCCCN1c1cc(F)c(-c2cc([N+](=O)[O-])cc(F)c2C#N)cn1,JJZXBXKCVAECMP-UHFFFAOYSA-N
rxn:4:205037:225739,CCCCOc1c(F)cc(-c2cc([N+](=O)[O-])cc(F)c2C#N)cc1F,RLJHQSCNXWNOON-UHFFFAOYSA-N
rxn:4:205037:225831,Cc1cc(-c2cc([N+](=O)[O-])cc(F)c2C#N)cnc1N1CCOCC1,BYJKHGZZLSWSID-UHFFFAOYSA-N
rxn:4:205264:224385,Cc1cc([N+](=O)[O-])cc(-c2cnc(-c3ccccc3C(F)(F)F)nc2)c1C#N,WYEZSHNXJOWAGJ-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:4:205264:226432,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCC3)nc2F)c1C#N,FMVNNQQUYKZWNL-UHFFFAOYSA-N
rxn:4:205264:226457,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCOC3)c(F)c2)c1C#N,WNQPJHHXGSWHEC-UHFFFAOYSA-N
rxn:4:205264:226794,Cc1cc([N+](=O)[O-])cc(-c2cnc(N3CCSCC3)nc2)c1C#N,SXQACTJHHWQIQD-UHFFFAOYSA-N
rxn:4:205264:227166,Cc1cc([N+](=O)[O-])cc(-c2ccc3c(c2)OCCN3C)c1C#N,LDICDSHJZWZFKF-UHFFFAOYSA-N
rxn:4:205264:227312,CCC(C)c1ccc(-c2cc([N+](=O)[O-])cc(C)c2C#N)c(F)n1,QZXSQZUVTZMJIT-UHFFFAOYSA-N
rxn:4:205264:227491,Cc1cc([N+](=O)[O-])cc(-c2cnc(OC3CCC3)nc2)c1C#N,GPTZFEIUKPPRDM-UHFFFAOYSA-N
rxn:4:207613:225684,Cc1nc(C2CCOCC2)ccc1-c1ccc(-c2nc3cc(S(F)(F)(F)(F)F)ccc3[nH]2)cc1,LESOAZUBBXDZQZ-UHFFFAOYSA-N
rxn:4:208278:224778,Cc1cnc(C#N)cc1-c1c(F)cc(OC2CCOCC2)cc1F,QAHQECPPNONWMW-UHFFFAOYSA-N
rxn:4:217449:225320,COc1nc2cn[nH]c2cc1-c1ccc(N2CCOCC2)c(F)c1F,KCGHMLAFYJQZPT-UHFFFAOYSA-N
rxn:4:217559:226525,CCCOc1ccc(-c2cc([N+](=O)[O-])c3c(C)[nH]nc3c2)c(F)c1F,NNGHASOEBSTGIB-UHFFFAOYSA-N
rxn:5:191916:227042:227954,CCOc1cc(C)c(-c2cc(-c3ccc(C4CCC4)nc3)c(OC)nc2OC)c(C)c1,RGFWDVQQZUSSIR-UHFFFAOYSA-N
rxn:4:180994:222807,O=C(NC1CC1)c1cc(-c2ccc(C(F)F)c(Cl)c2F)cc([N+](=O)[O-])c1,YEERIIYPDPXDPZ-UHFFFAOYSA-N
rxn:4:188709:227020,C(#CC1CC1)c1cncc(-c2ccc(OCC3CC3)nc2)c1,GRFBKZHIHVYDSG-UHFFFAOYSA-N
rxn:4:188744:227705,COc1cc(-c2cnc(C(F)F)cc2OC)ccc1C=C[N+](=O)[O-],SAJYCULKWSFJLK-UHFFFAOYSA-N
rxn:4:191360:225881,N#CCc1cc(-c2ccc(C3CCOCC3)nc2F)c(F)cc1Cl,DGQUXRSHKRFHKE-UHFFFAOYSA-N
rxn:4:195252:222438,O=C(Nc1cc([N+](=O)[O-])ccc1F)c1ccc(Cl)c(-c2c(F)cc(C(F)(F)F)nc2F)c1,LQUWIIVRNXUWIK-UHFFFAOYSA-N
rxn:4:195484:222925,Cc1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c(C#N)c1F,WHHLRSZEBDLKEQ-UHFFFAOYSA-N
rxn:4:196868:227682,N#Cc1cc(-c2ccc(C3CCCCO3)nc2F)cc([N+](=O)[O-])c1,BFIJQKOGOITIRO-UHFFFAOYSA-N
rxn:4:198288:222925,Cc1c(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cnc(F)c1Cl,VCZKTLHPZJIHIL-UHFFFAOYSA-N
rxn:4:203190:225862,Cc1cnn(-c2cc(F)cc(-c3cnc(OCC4CC(F)(F)C4)nc3)c2)c1,ZEMBVCJUEZCWJI-UHFFFAOYSA-N
rxn:4:203190:226462,CCn1cnc2cc(-c3cnc(OCC4CC(F)(F)C4)nc3)c(F)cc21,LZSPEXUIIBIFPA-UHFFFAOYSA-N
rxn:4:203190:228312,COc1cnc(C#N)cc1-c1cnc(OCC2CC(F)(F)C2)nc1,GSDCWBRVWAEMRK-UHFFFAOYSA-N
rxn:4:203190:228550,CCCc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)ccn1,AARWFKIFDKQSKN-UHFFFAOYSA-N
rxn:4:203240:226155,CC(=O)c1cc(-c2cnc(-c3ccccc3OC(F)(F)F)cn2)cc(C2CC2)c1,XKDFLJBZHPXLRY-UHFFFAOYSA-N
rxn:4:203532:226340,COc1cc(C)ccc1Oc1ncc(-c2cc(C#N)cc(C3CC3)c2Cl)cn1,SUNVWSSWXJCWBM-UHFFFAOYSA-N
rxn:4:205037:225653,CC1CCCCN1c1ccc(-c2cc([N+](=O)[O-])cc(F)c2C#N)cn1,VLFRZPCOINPREC-UHFFFAOYSA-N
rxn:4:205037:225677,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(C2CCCCC2)nc1F,LOIYKVTUWKRGCK-UHFFFAOYSA-N
rxn:4:205264:224610,CCCCc1nc(-c2ccc(-c3cc([N+](=O)[O-])cc(C)c3C#N)cc2)no1,QOAPECCKJUSGEZ-UHFFFAOYSA-N
rxn:4:205264:224646,Cc1cc([N+](=O)[O-])cc(-c2ccc(OC3CCOCC3)c(C#N)c2)c1C#N,SFZZRBLCEMKSAI-UHFFFAOYSA-N
rxn:4:205264:225828,Cc1cc([N+](=O)[O-])cc(-c2cnc(N3CCCCCC3)nc2)c1C#N,HYTGBRKMVBQGDM-UHFFFAOYSA-N
rxn:4:205264:225884,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3COCCO3)c(F)c2)c1C#N,FYTNCMXIGBTKMZ-UHFFFAOYSA-N
rxn:4:205264:226675,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCC3)nc2Cl)c1C#N,GUFHSDOETKRKOT-UHFFFAOYSA-N
rxn:4:205264:227210,CCCCOc1ccc(-c2cc([N+](=O)[O-])cc(C)c2C#N)cn1,WHEOHFPOIOGQSG-UHFFFAOYSA-N
rxn:4:205264:227510,Cc1cc([N+](=O)[O-])cc(-c2ccc(OC(C)C)nc2F)c1C#N,YIKLVLLJMWNDND-UHFFFAOYSA-N
rxn:4:206027:228414,COc1cc(-c2cnc(OC3CCCC3)cn2)cc(Cl)c1F,RZNOCHNOVRSFNJ-UHFFFAOYSA-N
rxn:4:208218:222803,COc1cc(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)cnn1,QCNNZWBNQMBUHJ-UHFFFAOYSA-N
rxn:4:210242:225499,Cc1nc2cc(-c3ccc(C4CCCCC4)cc3F)cc([N+](=O)[O-])c2o1,AXTGJDNGLHZGFH-UHFFFAOYSA-N
rxn:4:217545:225470,Cc1c([N+](=O)[O-])cc(-c2ccc(N3CCC(C)CC3)cc2)c2[nH]ncc12,KQSRLJIIJCJKRB-UHFFFAOYSA-N
rxn:5:180022:222957:227409,COc1c(-c2cc(C(C)(C)C)ncc2F)ccc(-c2cc(C)cc(C3CCCNC3)c2)c1C1OCCO1,MBIQWRNJYBEXIT-UHFFFAOYSA-N
rxn:4:181001:223130,OC1CN(Cc2ccc(-c3cccc(C(F)(F)F)c3F)cc2)C1,RMGRFNTYAMAHNW-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:4:188709:226336,N#Cc1cc(-c2ccc(OCC3CC3)nc2)c(Cl)cc1C1CC1,YSQVESHNEUBVRG-UHFFFAOYSA-N
rxn:4:188744:228456,COc1cc(-c2cnc(SC)nc2OC)ccc1C=C[N+](=O)[O-],QOYVNZBZWOBECQ-UHFFFAOYSA-N
rxn:4:188744:228828,COc1cc(-c2ccc(Cl)c(C)c2F)ccc1C=C[N+](=O)[O-],MZUKHXMABWVWCV-UHFFFAOYSA-N
rxn:4:191258:225881,FCOc1cncc(-c2ccc(C3CCOCC3)nc2F)c1,DBVWKOZRTDRCRZ-UHFFFAOYSA-N
rxn:4:194979:222925,N#Cc1cc(F)c(F)cc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,SCMINIJKBMOHFO-UHFFFAOYSA-N
rxn:4:195642:225217,Cc1cc(F)c(-c2cnc(N3CCCC(C)C3)cc2F)cc1[N+](=O)[O-],PMWFHLQCQPHVMY-UHFFFAOYSA-N
rxn:4:195643:225209,Cc1cc([N+](=O)[O-])cc(-c2cnc(N3CCCCC3C)nc2C)c1F,QPAZTYXVELSFPH-UHFFFAOYSA-N
rxn:4:195643:225653,Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCCCC3C)nc2)c1F,WDKMHZJIRAXEFA-UHFFFAOYSA-N
rxn:4:195643:225878,Cc1cc([N+](=O)[O-])cc(-c2cc(Cl)cc(N3CCOCC3)c2)c1F,DUFPEFSLPJUASM-UHFFFAOYSA-N
rxn:4:195643:225982,Cc1cc([N+](=O)[O-])cc(-c2cnc(N3CCOCC3)cc2F)c1F,SZORWNQHTRMARS-UHFFFAOYSA-N
rxn:4:196673:227682,N#Cc1cc(-c2ccc(C3CCCC3)nc2F)cc([N+](=O)[O-])c1,VVEHDWPSSXWBQI-UHFFFAOYSA-N
rxn:4:196867:228101,N#Cc1cc(C#N)cc(-c2ccc(C3CCOCC3)nc2F)c1,ZPNZHGQVTFOTIC-UHFFFAOYSA-N
rxn:4:198286:223000,Cc1nc(Cl)c(F)cc1-c1ccc(C2CCCNC2)c(F)c1,MGAUSXAJOJRBGX-UHFFFAOYSA-N
rxn:4:198793:222847,N#Cc1cc(-c2cnc3cc(F)ccc3c2Cl)cc(C2CCCNC2)c1,GGSZLTDITFXNEX-UHFFFAOYSA-N
rxn:4:203190:225062,Cc1cc(F)ccc1-c1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)ccn1,UCZRWXAQYSWVFR-UHFFFAOYSA-N
rxn:4:203190:228374,Cc1cc([N+](=O)[O-])ccc1-c1cnc(OCC2CC(F)(F)C2)nc1,NCBQIBRRODAEQQ-UHFFFAOYSA-N
rxn:4:203190:228598,COc1ccc(C)cc1-c1cnc(OCC2CC(F)(F)C2)nc1,AONOMQWWBIDCCV-UHFFFAOYSA-N
rxn:4:203190:228761,COc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)cnc1C,WVLLHGVAXIKLTD-UHFFFAOYSA-N
rxn:4:205037:225183,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(OC2CCCCC2)nc1F,AEWCCAPGLRNTOU-UHFFFAOYSA-N
rxn:4:205264:226659,Cc1cc([N+](=O)[O-])cc(-c2cnc(N3CCCC3)c(Cl)c2)c1C#N,MPYVQUICIGPHKW-UHFFFAOYSA-N
rxn:4:205264:227227,Cc1cc([N+](=O)[O-])cc(-c2ccc(OCC3CC3)nc2)c1C#N,SUZKWRHKBLRHMU-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:4:208261:225282,C#Cc1ncc(-c2cnc(C(C)CC)c(C(F)(F)F)c2)c(C)n1,VNKVNKFAYPOGSY-UHFFFAOYSA-N
rxn:4:208261:225801,C#Cc1ncc(-c2ccnc(OC3CCCC3)c2Cl)c(C)n1,CEVLJXXHFBWTOK-UHFFFAOYSA-N
rxn:4:208510:225234,COc1ncc(-c2ccc(N3CCCCC3)c(F)c2F)c(C)n1,AAVHCMHWUADMLG-UHFFFAOYSA-N
rxn:4:217545:223160,CCNC(=O)c1ccc(-c2cc([N+](=O)[O-])c(C)c3cn[nH]c23)c(F)c1,LMENXAPEASQNDZ-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:4:218213:224705,CC1CCN(c2ccc(-c3cnc4nccnc4c3Cl)c(F)c2F)CC1,ROHQRZIWQFUJSJ-UHFFFAOYSA-N
rxn:5:196768:226164:223136,Cc1cc(-c2ccc(N3CCCCC3)cc2)ccc1-c1ccc(-c2ccncc2C2CCCNC2)nc1,JHPQJSGFIIJFEV-UHFFFAOYSA-N
rxn:4:180901:222998,C#Cc1ccc(-c2cc(F)cc(C3CCCNC3)c2)c(F)c1F,FTDXCGXRNSXNRB-UHFFFAOYSA-N
rxn:4:181996:225900,Cc1cc(-c2cc([N+](=O)[O-])ccc2CN(C)C)c(F)cc1-c1ccc(F)cc1,RDYJESNHWJMKNE-UHFFFAOYSA-N
rxn:4:188744:228365,COc1cc(-c2cnc(C3CC3)nc2Cl)ccc1C=C[N+](=O)[O-],PIDGLEHFFCSPNZ-UHFFFAOYSA-N
rxn:4:188744:228825,COc1cc(-c2cc(F)c(C)cc2F)ccc1C=C[N+](=O)[O-],FNIJFWKPTZGEKS-UHFFFAOYSA-N
rxn:4:188744:228842,COc1cc(-c2ccc(Cl)c(F)c2C)ccc1C=C[N+](=O)[O-],CMQRQVLVLYZEHC-UHFFFAOYSA-N
rxn:4:191459:225881,COC(=O)c1sc(-c2ccc(C3CCOCC3)nc2F)nc1C,FSXCNMBUXVXXTL-UHFFFAOYSA-N
rxn:4:195077:222925,O=[N+]([O-])c1cccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c1Cl,NBKYAPXHJJQDQJ-UHFFFAOYSA-N
rxn:4:195229:222925,Fc1nc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)ccc1C(F)(F)F,NWSOVRYKJVTBLU-UHFFFAOYSA-N
rxn:4:195643:226587,Cc1cc([N+](=O)[O-])cc(-c2cnc(OC3CCC3)cc2F)c1F,FIMNWYRPZMZCDP-UHFFFAOYSA-N
rxn:4:196673:226770,COC(=O)c1cc(-c2ccc(C3CCCC3)nc2F)c(F)cc1Cl,KFZUTMPWSYPINB-UHFFFAOYSA-N
rxn:4:196868:228340,COc1nc(C2CC2)sc1-c1ccc(C2CCCCO2)nc1F,PQEYNKKSZWJBIE-UHFFFAOYSA-N
rxn:4:196972:227682,N#Cc1cc(-c2ccc(C3CCCCC3)nc2F)cc([N+](=O)[O-])c1,PXGCIHCEQJZUQQ-UHFFFAOYSA-N
rxn:4:197711:227682,CC12CC(c3ccc(-c4cc(C#N)cc([N+](=O)[O-])c4)cn3)(C1)C2,COMJZBFJTMEMPJ-UHFFFAOYSA-N
rxn:4:198230:222925,Cc1cc(Cl)ncc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,ZQUZBQFSZOFRGA-UHFFFAOYSA-N
rxn:4:198486:222847,N#Cc1cc(-c2nc3cc(F)c(F)cc3s2)cc(C2CCCNC2)c1,GWUKTERCWZSACD-UHFFFAOYSA-N
rxn:4:203507:228246,CC(=O)c1ccc(Cl)c(-c2cnc(OCC3CCCCO3)cn2)c1,VUTFPVHJLLFZHX-UHFFFAOYSA-N
rxn:4:205037:225633,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(N2CCCCCC2)nc1,VKFQWQLHYCDBAO-UHFFFAOYSA-N
rxn:4:205037:225802,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(OC2CCCC2)nc1F,RFIQAIKDQWPLJB-UHFFFAOYSA-N
rxn:4:205037:225875,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(N2CCOCC2)cc1Cl,NYELIAWKMOFJMO-UHFFFAOYSA-N
rxn:4:205037:226189,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(C2CCCC2)c(F)c1,SYKQBDSMGHTUCA-UHFFFAOYSA-N
rxn:4:205264:225223,Cc1cc([N+](=O)[O-])cc(-c2cnc(N3CCC(C)CC3)cc2F)c1C#N,HCLSGYKXBDUOTP-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:4:205264:226235,CCCCOc1ccc(-c2cc([N+](=O)[O-])cc(C)c2C#N)c(C)n1,RQVBTXOGFHLFRZ-UHFFFAOYSA-N
rxn:4:205264:226508,Cc1cc([N+](=O)[O-])cc(-c2ccc(OCC3CC3)nc2F)c1C#N,GSCCVCDVQSYQLF-UHFFFAOYSA-N
rxn:4:205264:227480,CCCOc1nccc(-c2cc([N+](=O)[O-])cc(C)c2C#N)c1Cl,PQYKSMRQDGBQEZ-UHFFFAOYSA-N
rxn:4:205264:227596,Cc1cc([N+](=O)[O-])cc(-c2cnc(N3CCCC3)nc2)c1C#N,YUFMJVIQKBWGIC-UHFFFAOYSA-N
rxn:4:208261:225875,C#Cc1ncc(-c2ccc(N3CCOCC3)cc2Cl)c(C)n1,UVJZDRPKGBKVAJ-UHFFFAOYSA-N
rxn:4:217239:225197,N#Cc1ccn2ncc(-c3cc(F)c(OC4CCCC4)c(Cl)c3)c2c1,ZAIUQQNBMVADIB-UHFFFAOYSA-N
rxn:4:217278:225201,N#Cc1c[nH]c2c(-c3ccc(OC4CCCC4)c(F)c3F)cncc12,NGFSOGNRONRINS-UHFFFAOYSA-N
rxn:4:217545:226005,Cc1c([N+](=O)[O-])cc(-c2ccc(OCC(F)(F)F)c(F)c2)c2[nH]ncc12,NTUOXMLIXDDUAF-UHFFFAOYSA-N
rxn:5:192711:226579:227717,CN(C)C(=O)c1cc(F)cc(-c2ccc(-c3ccc(F)cc3OC(F)F)cc2CN2CCC2)c1,XRCVDGKEIMOTJW-UHFFFAOYSA-N
rxn:4:186807:226820,O=C(c1cc(OC(F)F)cc(-c2cnc(-c3cscn3)cc2F)c1)N1CCOCC1,NRRQVDFEDJYBFC-UHFFFAOYSA-N
rxn:4:188744:228232,COc1cc(-c2cnc(Cl)c(C3CC3)c2)ccc1C=C[N+](=O)[O-],VASVPETYWXMPTF-UHFFFAOYSA-N
rxn:4:188744:228836,COc1cc(-c2cc(C)c(F)cc2Cl)ccc1C=C[N+](=O)[O-],KQHBKKDFAXWGIG-UHFFFAOYSA-N
rxn:4:195157:227419,O=[N+]([O-])c1cc(-c2ccc(C3CCC3)nc2F)cc(Cl)c1F,BTZVZXCZGPXUSR-UHFFFAOYSA-N
rxn:4:195541:222925,Cc1cc(N=C=S)ccc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,RXUJPJXJOCXOSC-UHFFFAOYSA-N
rxn:4:195643:225210,Cc1cc([N+](=O)[O-])cc(-c2cnc(N3CCC(C)CC3)nc2C)c1F,HDAYJPDJIUDKTJ-UHFFFAOYSA-N
rxn:4:195643:225336,Cc1cc([N+](=O)[O-])cc(-c2ccc(COCC(F)(F)F)cc2F)c1F,SYMZUNOZBWJBHO-UHFFFAOYSA-N
rxn:4:195643:226665,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCOC3)nc2)c1F,FWKIYDFNCIMCCQ-UHFFFAOYSA-N
rxn:4:195643:226712,COCCOc1ccc(-c2cc([N+](=O)[O-])cc(C)c2F)c(F)n1,GAEURIQFZBWCIU-UHFFFAOYSA-N
rxn:4:195643:227381,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCC3)nc2)c1F,KPSUSRYEYCUDIM-UHFFFAOYSA-N
rxn:4:196673:228308,CCOc1ncc(-c2ccc(C3CCCC3)nc2F)c(C)n1,RGLFHENOVQFTEE-UHFFFAOYSA-N
rxn:4:196856:227682,N#Cc1cc(-c2ccc(C3CCCCO3)nc2)cc([N+](=O)[O-])c1,BYZXBZZHKWCFEU-UHFFFAOYSA-N
rxn:4:196866:227682,N#Cc1cc(-c2ccc(C3CCCOC3)nc2F)cc([N+](=O)[O-])c1,ZBPMQWBQLBULND-UHFFFAOYSA-N
rxn:4:196867:228216,Fc1nc(C2CCOCC2)ccc1-c1cncc(C2CC2)c1Cl,HSQGRHWFEANXHS-UHFFFAOYSA-N
rxn:4:201287:229024,Cc1cc(-c2cnc(OCC(C)(F)F)c(C#N)c2)cnc1C,WYIFNKFLYFSHJU-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:4:203190:229076,Cc1cc(C#N)sc1-c1cnc(OCC2CC(F)(F)C2)nc1,MRRXWTJHBMTBCV-UHFFFAOYSA-N
rxn:4:205036:223000,N#Cc1cc(F)c([N+](=O)[O-])cc1-c1ccc(C2CCCNC2)c(F)c1,NWMOKHNISUFEAE-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:4:205037:225234,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(N2CCCCC2)c(F)c1F,MMGUWRBJWFXHMK-UHFFFAOYSA-N
rxn:4:205037:226132,Cc1cc(C2(C#N)CC2)ccc1-c1cc([N+](=O)[O-])cc(F)c1C#N,JKBIXTQFHXXESR-UHFFFAOYSA-N
rxn:4:205037:226572,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1cnc(OC2CCCC2)nc1,HQQAROFWIDOGRB-UHFFFAOYSA-N
rxn:4:205045:225802,N#Cc1cc([N+](=O)[O-])cc(-c2ccc(OC3CCCC3)nc2F)c1F,KLVTVQYAWLHZLF-UHFFFAOYSA-N
rxn:4:205264:225881,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCOCC3)nc2F)c1C#N,BWZOJVDRRFZNHE-UHFFFAOYSA-N
rxn:4:205264:226480,CCCCOc1ccc(-c2cc([N+](=O)[O-])cc(C)c2C#N)c(F)n1,UVXPYCHJUPRZFH-UHFFFAOYSA-N
rxn:4:205264:227441,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCC3)c(Cl)c2)c1C#N,LDZLDOBBRPEOHR-UHFFFAOYSA-N
rxn:4:208261:225300,C#Cc1ncc(-c2ccc(OC3CCOCC3)nc2F)c(C)n1,MLDAUJVLCKKDOA-UHFFFAOYSA-N
rxn:4:208400:225881,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCOCC3)nc2F)n1,JDRJZWMAOLIPLF-UHFFFAOYSA-N
rxn:4:210221:225677,O=[N+]([O-])c1cc(-c2ccc(C3CCCCC3)nc2F)cc2cccnc12,OOEMYMIRKLMQLE-UHFFFAOYSA-N
rxn:4:217545:226658,Cc1c([N+](=O)[O-])cc(-c2ccc(N3CCCC3)nc2F)c2[nH]ncc12,FFSIHDAOGTWABB-UHFFFAOYSA-N
rxn:5:196333:227712:222998,Fc1cc(-c2cccc(-c3ccc(-c4ccc(OC(F)F)c(F)c4)nc3)c2)cc(C2CCCNC2)c1,FYRATHWPUJRGSB-UHFFFAOYSA-N
rxn:4:180084:228294,CCCOc1ncc(-c2cc(C(C)=O)cc(C(C)C)c2)cn1,JUCSAYXMWFWCCU-UHFFFAOYSA-N
rxn:4:195066:226276,COc1ccc(-c2ccc(N=C=S)cc2F)cc1CN(C)C,XLIZUVSMRXKCNP-UHFFFAOYSA-N
rxn:4:195086:222925,O=[N+]([O-])c1cccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c1F,HIGAVDNVCIEBEB-UHFFFAOYSA-N
rxn:4:195643:225806,Cc1cc([N+](=O)[O-])cc(-c2cnc(OC3CCCC3)cc2F)c1F,OPDRXDIIRZFRAI-UHFFFAOYSA-N
rxn:4:195643:225883,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCOCC3)c(Cl)c2)c1F,SDLIZXKVPATNGQ-UHFFFAOYSA-N
rxn:4:195643:226480,CCCCOc1ccc(-c2cc([N+](=O)[O-])cc(C)c2F)c(F)n1,HDGFQULRMSMHQZ-UHFFFAOYSA-N
rxn:4:195704:226587,Cc1c(F)c(-c2cnc(OC3CCC3)cc2F)cc([N+](=O)[O-])c1F,JHTCFJNGOUGDKO-UHFFFAOYSA-N
rxn:4:195862:227381,FC1(F)CC1c1cncc(-c2cnc(C3CCCC3)nc2)c1,WECOSEKOHQCXOE-UHFFFAOYSA-N
rxn:4:196115:225849,Cc1cc([N+](=O)[O-])cc(-c2cnc(N3CCCCC3)cc2F)c1C,GTJPAXRZYZSVNA-UHFFFAOYSA-N
rxn:4:196285:227381,CC1(c2cncc(-c3cnc(C4CCCC4)nc3)c2)CC1(F)F,ICZAUHJLGVWTHK-UHFFFAOYSA-N
rxn:4:196669:227682,N#Cc1cc(-c2cnc(C3CCCC3)cc2Cl)cc([N+](=O)[O-])c1,RZZPPGXHYYIAMC-UHFFFAOYSA-N
rxn:4:196673:228377,Cc1cc(-c2ccc(C3CCCC3)nc2F)cc([N+](=O)[O-])c1,JPJGFIQKMPJLNG-UHFFFAOYSA-N
rxn:4:196868:228377,Cc1cc(-c2ccc(C3CCCCO3)nc2F)cc([N+](=O)[O-])c1,QJKRRMDPQPIEFT-UHFFFAOYSA-N
rxn:4:203190:227524,COc1cc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(F)cc1C#N,KVOUXNRGQQAIJM-UHFFFAOYSA-N
rxn:4:205037:225217,CC1CCCN(c2cc(F)c(-c3cc([N+](=O)[O-])cc(F)c3C#N)cn2)C1,IXBRWGFOVFYKFD-UHFFFAOYSA-N
rxn:4:205037:226275,Cc1cc(-c2cc([N+](=O)[O-])cc(F)c2C#N)cnc1OCC(C)C,SQRAVVQZLAOYGY-UHFFFAOYSA-N
rxn:4:205037:226382,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1cnc(C2CCCCC2)nc1,FLURTKVHYCIDBX-UHFFFAOYSA-N
rxn:4:205037:226432,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(C2CCCC2)nc1F,WRPMJMHFZONVKL-UHFFFAOYSA-N
rxn:4:205045:226572,N#Cc1cc([N+](=O)[O-])cc(-c2cnc(OC3CCCC3)nc2)c1F,CEKLVFOYCGJTEJ-UHFFFAOYSA-N
rxn:4:205264:225234,Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCCCC3)c(F)c2F)c1C#N,USTKQCDODFQXDI-UHFFFAOYSA-N
rxn:4:205264:225654,Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCCC(C)C3)nc2)c1C#N,NCVKKAQWXJUUPE-UHFFFAOYSA-N
rxn:4:205264:225664,Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCCCC3)cc2Cl)c1C#N,JGYHAVLBQXODFS-UHFFFAOYSA-N
rxn:4:205264:226231,CCCCOc1ncc(-c2cc([N+](=O)[O-])cc(C)c2C#N)cc1C,NDZAIUAMBDBYNM-UHFFFAOYSA-N
rxn:4:205264:228201,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCC3)nc2)c1C#N,IBODCLJEKZPHFM-UHFFFAOYSA-N
rxn:4:206206:226155,CC(=O)c1cc(-c2ncc(C(=O)N3CCC(F)CC3)s2)cc(C2CC2)c1,CHWGXRPXQIQGNL-UHFFFAOYSA-N
rxn:4:208236:224778,COc1cnc(-c2c(F)cc(OC3CCOCC3)cc2F)nc1Cl,GOVSYNKYBSKDTE-UHFFFAOYSA-N
rxn:4:217543:224705,CC1CCN(c2ccc(-c3cc([N+](=O)[O-])cc4cnn(C)c34)c(F)c2F)CC1,AQVTYZNUOMIWOD-UHFFFAOYSA-N
rxn:4:217545:225365,Cc1c([N+](=O)[O-])cc(-c2c(F)c(F)c(OC(C)C)c(F)c2F)c2[nH]ncc12,MIGVYQDICPKJDM-UHFFFAOYSA-N
rxn:4:217545:225576,Cc1c([N+](=O)[O-])cc(-c2ccc(N3CCCC3)c(C#N)c2)c2[nH]ncc12,RNFGJAXLEHCIIB-UHFFFAOYSA-N
rxn:4:217545:226117,Cc1cc(-c2cc([N+](=O)[O-])c(C)c3cn[nH]c23)ccc1OCC(C)C,OVKLHZWLVILGTK-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:4:180958:223130,OC1CN(Cc2ccc(-c3ccc(C(F)F)c(F)c3)cc2)C1,YQWPUQRONVVOOX-UHFFFAOYSA-N
rxn:4:181020:223062,Fc1cc(C2CCNCC2)ncc1-c1cc(Cl)c(C(F)(F)F)cc1F,WZLJCDLRLIHVKK-UHFFFAOYSA-N
rxn:4:188744:228417,COc1cc(-c2ccc(F)c(C(F)F)c2)ccc1C=C[N+](=O)[O-],AZHWBPKNNMAYPV-UHFFFAOYSA-N
rxn:4:188744:228450,COc1cc(-c2cc(C)c(F)c(F)c2F)ccc1C=C[N+](=O)[O-],OGNPUFLYQDRAAZ-UHFFFAOYSA-N
rxn:4:191302:222925,Fc1cc(OC(F)F)cnc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,VCLZCYQOTAKXQF-UHFFFAOYSA-N
rxn:4:191764:225881,COc1c(Cl)cc([N+](=O)[O-])cc1-c1ccc(C2CCOCC2)nc1F,MDNKSTSZGTZBJX-UHFFFAOYSA-N
rxn:4:192191:225881,O=[N+]([O-])c1cc(-c2ccc(C3CCOCC3)nc2F)cc(C2CC2)c1,MZHUHMKCWPTAQD-UHFFFAOYSA-N
rxn:4:195152:222985,Cc1nc(C2CCCNC2)ccc1-c1cc(F)c(N=C=S)cc1F,KUHLXQAIXQVAHI-UHFFFAOYSA-N
rxn:4:195632:225802,Cc1cc([N+](=O)[O-])cc(-c2ccc(OC3CCCC3)nc2F)c1Cl,WMHSMUPJRKAOGQ-UHFFFAOYSA-N
rxn:4:195632:227381,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCC3)nc2)c1Cl,ICLKGTSWICQERW-UHFFFAOYSA-N
rxn:4:196673:227794,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(C3CCCC3)nc2F)c1,CXVRRDWMSPZBBW-UHFFFAOYSA-N
rxn:4:196856:226155,CC(=O)c1cc(-c2ccc(C3CCCCO3)nc2)cc(C2CC2)c1,SQDMXPPTYQDEAM-UHFFFAOYSA-N
rxn:4:202951:225923,COc1cc([N+](=O)[O-])cc(-c2cnc(OC3CCCC3)nc2Cl)c1C#N,DKGALENLBDGOBV-UHFFFAOYSA-N
rxn:4:203095:226340,CC(C)COc1cnc(-c2cc(C#N)cc(C3CC3)c2Cl)cn1,KZAWVOPLCXNBRV-UHFFFAOYSA-N
rxn:4:205024:225802,N#Cc1ccc([N+](=O)[O-])cc1-c1ccc(OC2CCCC2)nc1F,DSQGVUWQHBUJJG-UHFFFAOYSA-N
rxn:4:205037:225536,CC(C)COc1ccc(-c2cc([N+](=O)[O-])cc(F)c2C#N)cc1C#N,AAIRLIQYHSVTFY-UHFFFAOYSA-N
rxn:4:205037:225869,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(N2CCOCC2)c(Cl)c1,WISAAPMNZXKIJM-UHFFFAOYSA-N
rxn:4:205037:226605,CC(C)Oc1cc(F)c(-c2cc([N+](=O)[O-])cc(F)c2C#N)cc1F,FVUKUCABBOAMBQ-UHFFFAOYSA-N
rxn:4:205045:226181,N#Cc1cc([N+](=O)[O-])cc(-c2ccc(C3=CCCCC3)nc2)c1F,AAAMVIMQAMSIKM-UHFFFAOYSA-N
rxn:4:205264:227091,Cc1cc([N+](=O)[O-])cc(-c2cncc(C3CCCC3)c2)c1C#N,PTTNHZLCNYKMEI-UHFFFAOYSA-N
rxn:4:205264:227381,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCC3)nc2)c1C#N,DKMOBQOWCLRGLG-UHFFFAOYSA-N
rxn:4:205264:227426,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCO3)nc2)c1C#N,JCFFDUBECAOMNH-UHFFFAOYSA-N
rxn:4:205264:228084,CCCOc1ccc(-c2cc([N+](=O)[O-])cc(C)c2C#N)cn1,ASUGXFAWEBLFKZ-UHFFFAOYSA-N
rxn:4:206006:222610,CC(C)(C)OC(=O)Nc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc([N+](=O)[O-])c1,PQHBSFZZZOIMOK-UHFFFAOYSA-N
rxn:4:208261:225193,C#Cc1ncc(-c2ccc(C3COCCO3)c(C#N)c2)c(C)n1,HBPHAYBMGOULRL-UHFFFAOYSA-N
rxn:4:209612:226155,CC(=O)c1cc(-c2cnc(C3CCOCC3)cn2)cc(C2CC2)c1,LJKAZFAVQSANAR-UHFFFAOYSA-N
rxn:4:217307:225802,O=[N+]([O-])c1cc(-c2ccc(OC3CCCC3)nc2F)c2nccn2c1,FLLZYOVWTTUCAD-UHFFFAOYSA-N
rxn:4:217329:225654,CC1CCCN(c2ccc(-c3cc([N+](=O)[O-])c4cc[nH]c4n3)cn2)C1,UTSMNOKGGAJNPK-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:4:195153:226432,O=[N+]([O-])c1cc(-c2ccc(C3CCCC3)nc2F)c(F)cc1Cl,FYJVADQXHKFVRO-UHFFFAOYSA-N
rxn:4:195643:226466,Cc1cc([N+](=O)[O-])cc(-c2ccc3c(c2)OCC(=O)N3C)c1F,WMECALCLWVHZEF-UHFFFAOYSA-N
rxn:4:195643:227470,CCCOc1ncc(-c2cc([N+](=O)[O-])cc(C)c2F)c(C)n1,UXOGWWUBDMWXKX-UHFFFAOYSA-N
rxn:4:195704:225674,Cc1c(F)c(-c2cnc(C3CCCCC3)cc2F)cc([N+](=O)[O-])c1F,VBHGYXIVJLLTPJ-UHFFFAOYSA-N
rxn:4:195704:225881,Cc1c(F)c(-c2ccc(C3CCOCC3)nc2F)cc([N+](=O)[O-])c1F,PPOJDQLTIASOQV-UHFFFAOYSA-N
rxn:4:195704:226730,Cc1c(F)c(-c2cnc(OC3CCC3)nc2Cl)cc([N+](=O)[O-])c1F,MURVFRBCNOXHCG-UHFFFAOYSA-N
rxn:4:196607:226155,CC(=O)c1cc(-c2ccc(C3(C)OCCO3)nc2)cc(C2CC2)c1,JOPHSXISKGJAGE-UHFFFAOYSA-N
rxn:4:196673:228216,Fc1nc(C2CCCC2)ccc1-c1cncc(C2CC2)c1Cl,QXKZGHDIAUDVSM-UHFFFAOYSA-N
rxn:4:196712:226155,CC(=O)c1cc(-c2ccc(C3COCCC3=O)cn2)cc(C2CC2)c1,YWCSQEPUKZKIBJ-UHFFFAOYSA-N
rxn:4:196851:226155,CC(=O)c1cc(-c2ccc(C3CCOC3)nc2C)cc(C2CC2)c1,LDJUILOKSZKTLB-UHFFFAOYSA-N
rxn:4:196867:224583,Fc1nc(C2CCOCC2)ccc1-c1cc(-c2ccncn2)cc(C2CC2)c1,WQPKYPAMPBNSHL-UHFFFAOYSA-N
rxn:4:196868:227231,CCCOc1ncc(-c2ccc(C3CCCCO3)nc2F)cc1C,IIAHCWIPSNPODA-UHFFFAOYSA-N
rxn:4:196868:228207,Fc1ncc(C2CC2)cc1-c1ccc(C2CCCCO2)nc1F,IIJIKEYTXBCEKO-UHFFFAOYSA-N
rxn:4:198286:222724,Cc1nc(Cl)c(F)cc1-c1cnc(N2CCNCC2)c(C(F)(F)F)c1,UAVXXOPJTRZNML-UHFFFAOYSA-N
rxn:4:203190:228313,COc1ccc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(OC)n1,FLCPBWHSTRFNSC-UHFFFAOYSA-N
rxn:4:203190:229019,Cc1ccc(-c2cnc(OCC3CC(F)(F)C3)nc2)c(C)n1,YRNQUTFFEHNFPK-UHFFFAOYSA-N
rxn:4:205024:225209,Cc1nc(N2CCCCC2C)ncc1-c1cc([N+](=O)[O-])ccc1C#N,NMLFWWBTYRCQEC-UHFFFAOYSA-N
rxn:4:205045:226432,N#Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCC3)nc2F)c1F,SWQLSTRWEOOOPD-UHFFFAOYSA-N
rxn:4:205264:225852,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCCC3)nc2Cl)c1C#N,DYPNSENSKMQGDZ-UHFFFAOYSA-N
rxn:4:205264:226323,Cc1cc([N+](=O)[O-])cc(-c2ccc(OC3CCCC3)nc2)c1C#N,HTFZAUAUNQMSNV-UHFFFAOYSA-N
rxn:4:205264:227314,Cc1cc([N+](=O)[O-])cc(-c2ccc(CC(C)C)nc2F)c1C#N,PUQSGTGLFBBZFC-UHFFFAOYSA-N
rxn:4:205264:227961,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CC3)nc2C)c1C#N,GREOUJFHXMLBFO-UHFFFAOYSA-N
rxn:4:205317:226508,CCc1cnc(-c2ccc(OCC3CC3)nc2F)cc1[N+](=O)[O-],MVNVBPPBRBTQFN-UHFFFAOYSA-N
rxn:4:208515:225684,Cc1nc(C2CCOCC2)ccc1-c1cnc(C2CC2)nc1Cl,AQGIGRFXLNGWIQ-UHFFFAOYSA-N
rxn:4:209615:226155,CC(=O)c1cc(-c2cnc(C3CCCOC3)cn2)cc(C2CC2)c1,VYGVURXRAZHXNC-UHFFFAOYSA-N
rxn:4:209620:226155,CC(=O)c1cc(-c2cnc(C3CCCCO3)cn2)cc(C2CC2)c1,WBNRKJAAPORSMK-UHFFFAOYSA-N
rxn:4:209631:226155,CC(=O)c1cc(-c2cnc(C3CCCCO3)nc2)cc(C2CC2)c1,DJVWFQCWKVDKMN-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:4:218368:224705,Cc1nnc2cc(-c3ccc(N4CCC(C)CC4)c(F)c3F)c[nH]c1-2,WHLPGWTXCIJMGW-UHFFFAOYSA-N
rxn:5:177496:222986:228097,Cc1cc(-c2ccc(OCc3ccccc3)cc2-c2cncc(CN(C)C)c2)cc(C2CCCNC2)n1,BNKKWCBHMBXICZ-UHFFFAOYSA-N
rxn:4:191491:225881,O=[N+]([O-])c1cc(CF)cc(-c2ccc(C3CCOCC3)nc2F)c1,MBVRKAIRJJDTAV-UHFFFAOYSA-N
rxn:4:195153:225881,O=[N+]([O-])c1cc(-c2ccc(C3CCOCC3)nc2F)c(F)cc1Cl,DQKADOILGBURMH-UHFFFAOYSA-N
rxn:4:195162:222925,O=[N+]([O-])c1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c(Cl)c1F,BJVXJDOWEHULNR-UHFFFAOYSA-N
rxn:4:195643:225677,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCCC3)nc2F)c1F,SUSKFMDSKQCQPU-UHFFFAOYSA-N
rxn:4:195643:226329,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3(C#N)CC3)c(F)c2)c1F,WJRZTQDJGNLUIH-UHFFFAOYSA-N
rxn:4:195665:227376,Cc1c(-c2cncc(N3CCCC3)c2)cnc(F)c1C(F)F,WZTTZVNFZWIYAM-UHFFFAOYSA-N
rxn:4:195704:225677,Cc1c(F)c(-c2ccc(C3CCCCC3)nc2F)cc([N+](=O)[O-])c1F,ZHMWVWMPBMPHQK-UHFFFAOYSA-N
rxn:4:195704:225683,Cc1nc(C2CCCOC2)ccc1-c1cc([N+](=O)[O-])c(F)c(C)c1F,MUQDBVPVWZJGJR-UHFFFAOYSA-N
rxn:4:196851:227794,Cc1nc(C2CCOC2)ccc1-c1cc([N+](=O)[O-])cc(Cl)c1F,YQZXLJAYLFVBHY-UHFFFAOYSA-N
rxn:4:198481:222847,N#Cc1cc(-c2cc(F)c3nc(Cl)sc3c2)cc(C2CCCNC2)c1,YJQGRIMDBDUWNU-UHFFFAOYSA-N
rxn:4:203190:228219,CC(C)c1cc(F)c(-c2cnc(OCC3CC(F)(F)C3)nc2)cn1,CZQILQHSAZRSMF-UHFFFAOYSA-N
rxn:4:205024:226382,N#Cc1ccc([N+](=O)[O-])cc1-c1cnc(C2CCCCC2)nc1,UJWYCSIWSAZCRJ-UHFFFAOYSA-N
rxn:4:205034:226596,CC(C)Oc1c(F)ccc(-c2cc(Cl)c(C#N)c([N+](=O)[O-])c2)c1F,HGVNWUHVGDZJKF-UHFFFAOYSA-N
rxn:4:205036:226572,N#Cc1cc(F)c([N+](=O)[O-])cc1-c1cnc(OC2CCCC2)nc1,DGYFOOHECYHKLX-UHFFFAOYSA-N
rxn:4:205045:225677,N#Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCCC3)nc2F)c1F,SMNASMZTKTXPGE-UHFFFAOYSA-N
rxn:4:205045:225849,N#Cc1cc([N+](=O)[O-])cc(-c2cnc(N3CCCCC3)cc2F)c1F,BWBSDAMESLTDRZ-UHFFFAOYSA-N
rxn:4:205264:225653,Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCCCC3C)nc2)c1C#N,IWSKTPQHNDDGNI-UHFFFAOYSA-N
rxn:4:205264:225806,Cc1cc([N+](=O)[O-])cc(-c2cnc(OC3CCCC3)cc2F)c1C#N,LGAGJUOQVTXYRI-UHFFFAOYSA-N
rxn:4:205264:226438,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCC3)cc2F)c1C#N,OYFTUFHWBQPZBS-UHFFFAOYSA-N
rxn:4:205264:226658,Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCCC3)nc2F)c1C#N,AXQNNRFGLCNNRL-UHFFFAOYSA-N
rxn:4:205264:228136,Cc1cc([N+](=O)[O-])cc(-c2ccc(OC3CC3)nc2)c1C#N,MNHDADRGBFBMQO-UHFFFAOYSA-N
rxn:4:208261:225440,C#Cc1ncc(-c2ccc(C3(C#N)CCCC3)cc2)c(C)n1,JBMLKWAHTQEMFP-UHFFFAOYSA-N
rxn:4:209629:226155,CC(=O)c1cc(-c2cnc(C3CCCOC3)nc2)cc(C2CC2)c1,KAZIGBOCMULKSO-UHFFFAOYSA-N
rxn:4:209948:224959,N#Cc1cc(-c2ccc(OCC3CCCCO3)cc2)c2[nH]ccc2c1,CBVDSERCMZWOMN-UHFFFAOYSA-N
rxn:4:210032:225684,Cc1nc(C2CCOCC2)ccc1-c1ccc2nc(C#N)cc(Cl)c2c1,ZWCHZPIJWXDGKI-UHFFFAOYSA-N
rxn:4:216900:224705,CC1CCN(c2ccc(-c3ccc(-n4ncccc4=O)nc3)c(F)c2F)CC1,JZULJPRTBIBYCB-UHFFFAOYSA-N
rxn:4:217311:224247,CC1CCN(C(=O)c2ccc(-c3cc([N+](=O)[O-])cc4cn[nH]c34)c(F)c2)CC1,GFSLMSSDOLVQIT-UHFFFAOYSA-N
rxn:5:191684:227361:226208,CCOc1cc(-c2ccc3cc(OC)ncc3c2)nc(-c2cc(OC)c(C)cc2OC)c1,UNYOFIMNOIUXBB-UHFFFAOYSA-N
rxn:4:180935:223130,OC1CN(Cc2ccc(-c3cc(F)c(CF)cc3F)cc2)C1,KWYCFKOUFHMOPH-UHFFFAOYSA-N
rxn:4:180958:222998,Fc1cc(-c2ccc(C(F)F)c(F)c2)cc(C2CCCNC2)c1,PPQYXTFWZKEUFT-UHFFFAOYSA-N
rxn:4:188744:228823,COc1cc(-c2cc(Cl)c(C)cc2F)ccc1C=C[N+](=O)[O-],XFPIOHXKPAQHID-UHFFFAOYSA-N
rxn:4:195151:226276,COc1ccc(-c2ccc(N=C=S)c(F)c2F)cc1CN(C)C,QBDDHFPDWMGKHC-UHFFFAOYSA-N
rxn:4:195195:223004,Fc1cc(-c2ccc(C(F)(F)F)nc2Cl)ccc1C1CCNCC1,JHMBSPLPKRUKTQ-UHFFFAOYSA-N
rxn:4:195299:225802,COc1cc(-c2ccc(OC3CCCC3)nc2F)cnc1Cl,VHKIOCQXMBKTMI-UHFFFAOYSA-N
rxn:4:195643:225223,Cc1cc([N+](=O)[O-])cc(-c2cnc(N3CCC(C)CC3)cc2F)c1F,PAONADZHMFKOGC-UHFFFAOYSA-N
rxn:4:195643:225300,Cc1cc([N+](=O)[O-])cc(-c2ccc(OC3CCOCC3)nc2F)c1F,DPFYVWPAHLLRKD-UHFFFAOYSA-N
rxn:4:195643:225879,Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCOCC3)cc2F)c1F,PHPZIRFCTCUODI-UHFFFAOYSA-N
rxn:4:195643:226343,Cc1cc([N+](=O)[O-])cc(-c2ccc(OC3CCOC3)cc2)c1F,GJYVPRCWLJRPBK-UHFFFAOYSA-N
rxn:4:195643:227413,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCC3)cc2F)c1F,PAFPNFNJUNZFHI-UHFFFAOYSA-N
rxn:4:195704:226744,CCc1cc(-c2cc([N+](=O)[O-])c(F)c(C)c2F)cnc1C(F)(F)F,CFLIXUWTVBMXPS-UHFFFAOYSA-N
rxn:4:195704:227020,Cc1c(F)c(-c2cncc(C#CC3CC3)c2)cc([N+](=O)[O-])c1F,BIJLMPYZIHAJSV-UHFFFAOYSA-N
rxn:4:196673:226320,N#CC1(c2ccc(F)c(-c3ccc(C4CCCC4)nc3F)c2)CC1,JDZYZANMIGUGGX-UHFFFAOYSA-N
rxn:4:196673:228331,CCOc1nccc(-c2ccc(C3CCCC3)nc2F)c1Cl,KAYASBNHWDISSH-UHFFFAOYSA-N
rxn:4:196851:227115,Cc1cc(-c2ccc(C3CCOC3)nc2C)c(F)cc1C1CC1,VXFUFHKEGIVAPE-UHFFFAOYSA-N
rxn:4:196851:227450,Cc1nc(C2CCOC2)ccc1-c1cccc(C2CC2(F)F)c1,UUTKPTPAWYYJAA-UHFFFAOYSA-N
rxn:4:202951:225219,COc1cc([N+](=O)[O-])cc(-c2cnc(N3CCCCC3C)cc2F)c1C#N,WRPNJPZSKUMNED-UHFFFAOYSA-N
rxn:4:202951:227296,COc1cc([N+](=O)[O-])cc(-c2ccc(OC3CCC3)nc2)c1C#N,BLBAHZLANHRBTP-UHFFFAOYSA-N
rxn:4:205024:225923,N#Cc1ccc([N+](=O)[O-])cc1-c1cnc(OC2CCCC2)nc1Cl,OBTFDVDENKGHLH-UHFFFAOYSA-N
rxn:4:205037:225300,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(OC2CCOCC2)nc1F,XUBIOETVJSQOTH-UHFFFAOYSA-N
rxn:4:205037:226525,CCCOc1ccc(-c2cc([N+](=O)[O-])cc(F)c2C#N)c(F)c1F,BYPMFUKMBNTNCS-UHFFFAOYSA-N
rxn:4:205045:224969,Cc1cc(-c2cc([N+](=O)[O-])cc(C#N)c2F)ccc1C(=O)OC(C)(C)C,YDHPBIZIFZUJRW-UHFFFAOYSA-N
rxn:4:205045:226174,N#Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCCC3)nc2)c1F,ZTKKBBJQXSODEW-UHFFFAOYSA-N
rxn:4:205045:227296,N#Cc1cc([N+](=O)[O-])cc(-c2ccc(OC3CCC3)nc2)c1F,OHSXZTFMSCOAJY-UHFFFAOYSA-N
rxn:4:205264:225885,CCCn1nnc2cc(-c3cc([N+](=O)[O-])cc(C)c3C#N)c(F)cc21,MGVDJLGTJLRHRH-UHFFFAOYSA-N
rxn:4:205264:226338,Cc1cc([N+](=O)[O-])cc(-c2ccnc(OC3CCCC3)c2)c1C#N,LMWSQMQDHDGOAS-UHFFFAOYSA-N
rxn:4:205264:228106,CCC(C)c1ncc(-c2cc([N+](=O)[O-])cc(C)c2C#N)cn1,YGWWRNZSNHMLPJ-UHFFFAOYSA-N
rxn:4:208261:226425,C#Cc1ncc(-c2ccc(N3CCCCC3C)s2)c(C)n1,HREMCVAIOBMXDG-UHFFFAOYSA-N
rxn:4:209435:226155,CC(=O)c1cc(-c2cnc(C3CCCC3)cn2)cc(C2CC2)c1,WZTQYJXHPRXCTO-UHFFFAOYSA-N
rxn:5:189337:223058:229050,COc1c(-c2cc(F)nc(C3CCCNC3)c2)cc(C(=O)N(C)C)cc1-c1cc2sccc2s1,SWBLLRORIJSGCJ-UHFFFAOYSA-N
rxn:4:177480:223149,CCOc1cc2cn[nH]c2cc1-c1ccc(C(=O)CC2OCCO2)cc1,SRKGRBWFCLKHDI-UHFFFAOYSA-N
rxn:4:188744:228958,COc1cc(-c2ccc(F)c(F)c2Cl)ccc1C=C[N+](=O)[O-],HGNGXAVEWSZDFU-UHFFFAOYSA-N
rxn:4:189246:226882,CN(C)CCc1ccc(-c2ccc(C(F)(F)F)c(F)c2F)c(F)c1,XCYDGXVYPZHWKU-UHFFFAOYSA-N
rxn:4:195065:225881,Fc1ccc(N=C=S)cc1-c1ccc(C2CCOCC2)nc1F,UEBSOOVZCZQNSY-UHFFFAOYSA-N
rxn:4:195153:225684,Cc1nc(C2CCOCC2)ccc1-c1cc([N+](=O)[O-])c(Cl)cc1F,ZOHOYABGFOEJGN-UHFFFAOYSA-N
rxn:4:195153:225923,O=[N+]([O-])c1cc(-c2cnc(OC3CCCC3)nc2Cl)c(F)cc1Cl,XCPNIFYQUCCAGQ-UHFFFAOYSA-N
rxn:4:195153:226675,O=[N+]([O-])c1cc(-c2cnc(C3CCCC3)nc2Cl)c(F)cc1Cl,HDUXIUKTYGGGFL-UHFFFAOYSA-N
rxn:4:195583:223000,Cc1c(-c2ccc(C3CCCNC3)c(F)c2)cncc1C(F)F,AUJJFYNMZWLBOM-UHFFFAOYSA-N
rxn:4:195622:225318,Cc1c(F)cc([N+](=O)[O-])cc1-c1c(F)cc(N2CCOCC2)cc1F,QCDMTPGOJNLNIA-UHFFFAOYSA-N
rxn:4:195632:225881,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCOCC3)nc2F)c1Cl,SUXDEEFAZBZNNN-UHFFFAOYSA-N
rxn:4:195643:226457,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCOC3)c(F)c2)c1F,WOPLUQMYDHJQJL-UHFFFAOYSA-N
rxn:4:196115:226432,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCC3)nc2F)c1C,GIYGBSIXYVFIKW-UHFFFAOYSA-N
rxn:4:196856:225871,O=C1C=CC(=O)N1c1cccc(-c2ccc(C3CCCCO3)nc2)c1,ZRZYUDRAXWRBIM-UHFFFAOYSA-N
rxn:4:196972:227779,O=[N+]([O-])c1cc(F)c(F)c(-c2ccc(C3CCCCC3)nc2F)c1,FGTFODPHWDORPP-UHFFFAOYSA-N
rxn:4:198287:222925,Cc1c(-c2ccc(C3CNC3)c(C(F)(F)F)c2)cnc(Cl)c1F,NJDDXWWBTACORQ-UHFFFAOYSA-N
rxn:4:202951:224385,COc1cc([N+](=O)[O-])cc(-c2cnc(-c3ccccc3C(F)(F)F)nc2)c1C#N,HUSXRFNEMPBIFE-UHFFFAOYSA-N
rxn:4:202951:225802,COc1cc([N+](=O)[O-])cc(-c2ccc(OC3CCCC3)nc2F)c1C#N,HUVYYCMFWNAELY-UHFFFAOYSA-N
rxn:4:202951:226508,COc1cc([N+](=O)[O-])cc(-c2ccc(OCC3CC3)nc2F)c1C#N,WHZBHXRMDNJMKV-UHFFFAOYSA-N
rxn:4:205011:225806,N#CCc1cc(-c2cnc(OC3CCCC3)cc2F)c(F)cn1,LWNQNSOOWSQZBY-UHFFFAOYSA-N
rxn:4:205024:226572,N#Cc1ccc([N+](=O)[O-])cc1-c1cnc(OC2CCCC2)nc1,JBBQBKMXECZAAN-UHFFFAOYSA-N
rxn:4:205037:225881,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(C2CCOCC2)nc1F,APXYVRIBEUOWCV-UHFFFAOYSA-N
rxn:4:205037:226181,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(C2=CCCCC2)nc1,OBLAUURTUNBDKN-UHFFFAOYSA-N
rxn:4:205045:226085,CC1(C)CCc2cc(-c3cc([N+](=O)[O-])cc(C#N)c3F)ccc2O1,KYGFQXHUCLVSJE-UHFFFAOYSA-N
rxn:4:205045:226438,N#Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCC3)cc2F)c1F,BAYWQIFXFOACMY-UHFFFAOYSA-N
rxn:4:205045:226480,CCCCOc1ccc(-c2cc([N+](=O)[O-])cc(C#N)c2F)c(F)n1,QYBAUXRRXYOVLE-UHFFFAOYSA-N
rxn:4:205259:226508,Cc1c(C#N)cc(-c2ccc(OCC3CC3)nc2F)cc1[N+](=O)[O-],YASGGBBIQFQEQA-UHFFFAOYSA-N
rxn:4:205264:226590,Cc1cc([N+](=O)[O-])cc(-c2ccc(OC3CCOC3)nc2)c1C#N,WGZPDTJGWFAQKL-UHFFFAOYSA-N
rxn:4:205264:227228,Cc1cc([N+](=O)[O-])cc(-c2ccc(OCC(C)C)nc2)c1C#N,QDGABTYXRGYZDZ-UHFFFAOYSA-N
rxn:4:205264:228223,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CC3)nc2F)c1C#N,PXFYELXRBHJQKE-UHFFFAOYSA-N
rxn:4:209230:226155,CC(=O)c1cc(-c2cnc(C3CCOC3)cn2)cc(C2CC2)c1,NTYZJDLOVSCDAZ-UHFFFAOYSA-N
rxn:4:210326:225766,CCCOc1c(F)cc(-c2cc(C#N)c3cc(C)[nH]c3c2)c(C)c1F,LCEJTRSWQWSTDN-UHFFFAOYSA-N
rxn:4:182529:222998,Cc1c(-c2cc(F)cc(C3CCCNC3)c2)ccc(Cl)c1F,JNKHAUCIYQULJS-UHFFFAOYSA-N
rxn:4:188744:227793,COc1cc(-c2cc([N+](=O)[O-])c(Cl)cc2F)ccc1C=C[N+](=O)[O-],LLNSWYWALMXKBA-UHFFFAOYSA-N
rxn:4:191879:225881,COc1nc(C2CC2)sc1-c1ccc(C2CCOCC2)nc1F,RHUXSKQQBAXRHM-UHFFFAOYSA-N
rxn:4:191886:222925,FC(F)(F)c1cc(-c2ccc(OC3CC3)nc2)ccc1C1CNC1,VYFJYHWNXPYBJX-UHFFFAOYSA-N
rxn:4:194945:222803,N#Cc1cc(Cl)ccc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,SNERVKSYZOAYSL-UHFFFAOYSA-N
rxn:4:195146:225881,Fc1nc(C2CCOCC2)ccc1-c1ccc(N=C=S)c(F)c1Cl,JUWPRTMORNKNRI-UHFFFAOYSA-N
rxn:4:195153:225601,N#CC1(c2ccc(-c3cc([N+](=O)[O-])c(Cl)cc3F)c(F)c2)CCC1,OEGKWCBPVNIJME-UHFFFAOYSA-N
rxn:4:195159:225881,O=[N+]([O-])c1cc(-c2ccc(C3CCOCC3)nc2F)c(Cl)cc1F,LWIFAEJNIGQYOU-UHFFFAOYSA-N
rxn:4:195536:225881,CCc1nccc(-c2ccc(C3CCOCC3)nc2F)c1F,GPWWUDYVUFXXPT-UHFFFAOYSA-N
rxn:4:195643:226432,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCC3)nc2F)c1F,OCNICTMXZKJDGD-UHFFFAOYSA-N
rxn:4:195705:225300,Cc1c(F)cc([N+](=O)[O-])c(F)c1-c1ccc(OC2CCOCC2)nc1F,GZVKUMAARFJKSM-UHFFFAOYSA-N
rxn:4:196248:227793,O=[N+]([O-])c1cc(-c2ccc(C3CCC3)nc2F)c(F)cc1Cl,AKGUZODNUIZFKL-UHFFFAOYSA-N
rxn:4:196527:227787,O=[N+]([O-])c1cc(-c2ccc(C3CCCO3)nc2F)cc(Cl)c1F,MHGCALJZQLSFTB-UHFFFAOYSA-N
rxn:4:196867:224980,Fc1nc(C2CCOCC2)ccc1-c1cc(C2CC2)cc(-n2cccn2)c1,UMPWIVFQYKVDMO-UHFFFAOYSA-N
rxn:4:198286:223004,Cc1nc(Cl)c(F)cc1-c1ccc(C2CCNCC2)c(F)c1,QFTMENBPDLRTMT-UHFFFAOYSA-N
rxn:4:198779:222925,Fc1cc2nc(Cl)ccc2cc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,XCUQDAXLOLSQGY-UHFFFAOYSA-N
rxn:4:202951:226675,COc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCC3)nc2Cl)c1C#N,JOWTXAMUOOZKKI-UHFFFAOYSA-N
rxn:4:205024:225219,CC1CCCCN1c1cc(F)c(-c2cc([N+](=O)[O-])ccc2C#N)cn1,KHROSFWEXDFJTQ-UHFFFAOYSA-N
rxn:4:205024:225677,N#Cc1ccc([N+](=O)[O-])cc1-c1ccc(C2CCCCC2)nc1F,PWTUCARWMPBAQU-UHFFFAOYSA-N
rxn:4:205037:225852,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1cnc(C2CCCCC2)nc1Cl,OKKXTXLUKWKRDM-UHFFFAOYSA-N
rxn:4:205264:226278,Cc1cc([N+](=O)[O-])cc(-c2ccc(OCC(C)C)nc2C)c1C#N,FNMPAOHXPOWWGM-UHFFFAOYSA-N
rxn:4:205264:227625,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCO3)nc2)c1C#N,JRTLLSDXIIJGCI-UHFFFAOYSA-N
rxn:4:205264:228103,Cc1cc([N+](=O)[O-])cc(-c2cnc(CC(C)C)nc2)c1C#N,CQCYGTMEDYWUJR-UHFFFAOYSA-N
rxn:4:208148:225217,CC1CCCN(c2cc(F)c(-c3cc([N+](=O)[O-])cc(Cl)n3)cn2)C1,OEVXBRASARLNEG-UHFFFAOYSA-N
rxn:4:208261:225205,C#Cc1ncc(-c2cc(C3CC3)c(C(F)(F)F)cc2C)c(C)n1,AZOXNYBVXRGFBT-UHFFFAOYSA-N
rxn:4:208261:225808,C#Cc1ncc(-c2cc(OC3CCCC3)ncc2F)c(C)n1,ATTNZHCIEFMFBO-UHFFFAOYSA-N
rxn:4:209522:226155,CC(=O)c1cc(-c2ccc(C3CC(=O)CCO3)nn2)cc(C2CC2)c1,FCYXIJVZKAENLE-UHFFFAOYSA-N
rxn:4:209760:226155,CC(=O)c1cc(-c2cnc(C3CCCCC3)nc2Cl)cc(C2CC2)c1,DPMSFCIXFMAUOF-UHFFFAOYSA-N
rxn:4:217545:225633,Cc1c([N+](=O)[O-])cc(-c2ccc(N3CCCCCC3)nc2)c2[nH]ncc12,KCPMWTJRLNKDBT-UHFFFAOYSA-N
rxn:5:179840:227777:223137,O=[N+]([O-])c1cc(F)c(F)cc1-c1ccc(O[C@@H]2CCOC2)cc1-c1cncc(C2CCCNC2)c1,OOPHMXWVWQCHBT-OTOKDRCRSA-N
rxn:4:177484:226462,CCn1cnc2cc(-c3ccc(OCC4CC(F)(F)C4)cc3)c(F)cc21,VEZUBFYKVSPKRB-UHFFFAOYSA-N
rxn:4:180959:223130,OC1CN(Cc2ccc(-c3ccc(C(F)F)cc3F)cc2)C1,UGWHQZFQSFLMPZ-UHFFFAOYSA-N
rxn:4:181040:222803,Fc1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)ccc(C(F)(F)F)c1F,CZVZQGHJWCBQPP-UHFFFAOYSA-N
rxn:4:188071:226336,N#CCOc1cc(Cl)cc(-c2cc(C#N)c(C3CC3)cc2Cl)c1,VMPFGGUKCCIOHU-UHFFFAOYSA-N
rxn:4:192039:225881,COc1cc(C)c(-c2ccc(C3CCOCC3)nc2F)cc1C#N,JYOJIXHTGPFWTM-UHFFFAOYSA-N
rxn:4:192668:225881,O=C(c1ccc(F)c(-c2ccc(C3CCOCC3)nc2F)c1)c1ccc(Cl)cn1,QJZBCIQEHKJNIM-UHFFFAOYSA-N
rxn:4:195153:225318,O=[N+]([O-])c1cc(-c2c(F)cc(N3CCOCC3)cc2F)c(F)cc1Cl,UGXGPKPGJMSPEA-UHFFFAOYSA-N
rxn:4:195186:226382,O=[N+]([O-])c1cc(F)c(F)c(-c2cnc(C3CCCCC3)nc2)c1,KDFCLEZBZQJGHK-UHFFFAOYSA-N
rxn:4:195349:225849,COc1cc(-c2cnc(N3CCCCC3)cc2F)c(F)cn1,MGKFITSPFZGGOC-UHFFFAOYSA-N
rxn:4:195529:225881,CCc1c(-c2ccc(C3CCOCC3)nc2F)ccnc1Cl,OLGVMZWPCRFZAM-UHFFFAOYSA-N
rxn:4:195600:225300,Cc1cc(N=C=S)c(F)cc1-c1ccc(OC2CCOCC2)nc1F,OJTBUJLWUJGHOT-UHFFFAOYSA-N
rxn:4:195622:225300,Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(OC2CCOCC2)nc1F,JCZKQPZBIBSTGE-UHFFFAOYSA-N
rxn:4:195632:225300,Cc1cc([N+](=O)[O-])cc(-c2ccc(OC3CCOCC3)nc2F)c1Cl,LLNJQZUDLUPBOZ-UHFFFAOYSA-N
rxn:4:195704:227304,Cc1cc(OC(C)C)ncc1-c1cc([N+](=O)[O-])c(F)c(C)c1F,BKTMOEUZTDUQTL-UHFFFAOYSA-N
rxn:4:196115:225677,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCCC3)nc2F)c1C,DACNMFMUBBKEKO-UHFFFAOYSA-N
rxn:4:196851:227793,Cc1nc(C2CCOC2)ccc1-c1cc([N+](=O)[O-])c(Cl)cc1F,SAXQRZHQOMFERO-UHFFFAOYSA-N
rxn:4:198282:222925,Cc1c(F)cncc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,ZFCWWGXLPMLXHA-UHFFFAOYSA-N
rxn:4:198512:222925,FC(F)(F)c1cc(-c2cnc3c(c2)OCC3)ccc1C1CNC1,IPLRKKPYLONTDY-UHFFFAOYSA-N
rxn:4:202951:225554,COc1cc([N+](=O)[O-])cc(-c2ccc(OC(C)(C)C)c(C#N)c2)c1C#N,AMXHMHZPKCPJPG-UHFFFAOYSA-N
rxn:4:202951:227954,COc1cc([N+](=O)[O-])cc(-c2ccc(C3CCC3)nc2)c1C#N,OSZZKMXQKNXOJF-UHFFFAOYSA-N
rxn:4:205011:225802,N#CCc1cc(-c2ccc(OC3CCCC3)nc2F)c(F)cn1,HYLKIRHYAYPJBN-UHFFFAOYSA-N
rxn:4:205024:225868,N#Cc1ccc([N+](=O)[O-])cc1-c1ccc(N2CCOCC2)c(F)c1,VWLGLUDUQXVXTA-UHFFFAOYSA-N
rxn:4:205045:225320,N#Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCOCC3)c(F)c2F)c1F,WIAGEFRYMZVQOS-UHFFFAOYSA-N
rxn:4:205264:225683,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCOC3)nc2C)c1C#N,ANJZPGFYLOHKPC-UHFFFAOYSA-N
rxn:4:205264:226509,Cc1cc([N+](=O)[O-])cc(-c2ccc(OCC(C)C)nc2F)c1C#N,HKZDICGLYBLXPP-UHFFFAOYSA-N
rxn:4:205264:227044,Cc1cc([N+](=O)[O-])cc(-c2ccc(C(=O)C3CC3)cc2)c1C#N,WSDAQXWSMJRQDS-UHFFFAOYSA-N
rxn:4:208261:225728,C#Cc1ncc(-c2ccc(OCCCC)c(F)c2F)c(C)n1,LMUAAZHNVSAVEB-UHFFFAOYSA-N
rxn:4:209473:226155,CC(=O)c1cc(-c2cnc(C3CCCC3)nc2)cc(C2CC2)c1,RYUOJKLBDJXYCK-UHFFFAOYSA-N
rxn:4:209752:226155,CC(=O)c1cc(-c2ccc(N3CCCC3C)nc2)cc(C2CC2)c1,WCHOWCUZLFFNTN-UHFFFAOYSA-N
rxn:4:209948:224969,Cc1cc(-c2cc(C#N)cc3cc[nH]c23)ccc1C(=O)OC(C)(C)C,MVAZVFPRDKABBB-UHFFFAOYSA-N
rxn:4:217539:226525,CCCOc1ccc(-c2cc([N+](=O)[O-])c3[nH]ncc3c2C)c(F)c1F,JCIMGAATRUJGSC-UHFFFAOYSA-N
rxn:4:217545:223010,Cc1c([N+](=O)[O-])cc(-c2ccc(C3(O)CCOCC3)cc2)c2[nH]ncc12,YNKFSHOQCJEEMA-UHFFFAOYSA-N
rxn:5:195078:225799:227409,CC(C)(C)c1cc(-c2cc(-c3cncc(OC4CCOCC4)c3)cc([N+](=O)[O-])c2)c(F)cn1,OBMVZRYNDGYXTP-UHFFFAOYSA-N
rxn:4:181523:225674,CC(=O)c1cc(C)cc(-c2cnc(C3CCCCC3)cc2F)c1,CGSGVMQFRYLGFC-UHFFFAOYSA-N
rxn:4:182723:223062,Fc1cc(C2CCNCC2)ncc1-c1ccc2c(c1)C=CC2,LONZNJIPZWWRIE-UHFFFAOYSA-N
rxn:4:193319:227779,Cc1cc(OC2CCCC2)ncc1-c1cc([N+](=O)[O-])cc(F)c1F,SIQPKKICJDBBMK-UHFFFAOYSA-N
rxn:4:195151:225881,Fc1nc(C2CCOCC2)ccc1-c1ccc(N=C=S)c(F)c1F,IJMMMFDMUZJTHH-UHFFFAOYSA-N
rxn:4:195153:226659,O=[N+]([O-])c1cc(-c2cnc(N3CCCC3)c(Cl)c2)c(F)cc1Cl,QOCQBBPHBTZVTQ-UHFFFAOYSA-N
rxn:4:195494:225300,Cc1c(-c2ccc(OC3CCOCC3)nc2F)cc(C#N)c(F)c1F,ZQENZBHDTGRKIA-UHFFFAOYSA-N
rxn:4:195604:226432,Cc1c(N=C=S)ccc(-c2ccc(C3CCCC3)nc2F)c1F,GFRCNSNNTLRLGZ-UHFFFAOYSA-N
rxn:4:195622:226432,Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(C2CCCC2)nc1F,QMBCETYXUASEJG-UHFFFAOYSA-N
rxn:4:195622:226675,Cc1c(F)cc([N+](=O)[O-])cc1-c1cnc(C2CCCC2)nc1Cl,DVQAHCOWTNETED-UHFFFAOYSA-N
rxn:4:195632:226432,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCC3)nc2F)c1Cl,PURWHDFSCDCJJZ-UHFFFAOYSA-N
rxn:4:195642:225881,Cc1cc(F)c(-c2ccc(C3CCOCC3)nc2F)cc1[N+](=O)[O-],JDATWODGBYRJPW-UHFFFAOYSA-N
rxn:4:195643:225219,Cc1cc([N+](=O)[O-])cc(-c2cnc(N3CCCCC3C)cc2F)c1F,KQOGZIMMDDTTFS-UHFFFAOYSA-N
rxn:4:195704:225300,Cc1c(F)c(-c2ccc(OC3CCOCC3)nc2F)cc([N+](=O)[O-])c1F,CWXBUPKFKNZDLH-UHFFFAOYSA-N
rxn:4:195704:226181,Cc1c(F)c(-c2ccc(C3=CCCCC3)nc2)cc([N+](=O)[O-])c1F,DFCIMNZBWMOCBV-UHFFFAOYSA-N
rxn:4:195811:226432,COc1ncc(-c2ccc(C3CCCC3)nc2F)c(F)c1C,HXXYSXRTPCEMOY-UHFFFAOYSA-N
rxn:4:196115:224778,Cc1cc([N+](=O)[O-])cc(-c2c(F)cc(OC3CCOCC3)cc2F)c1C,VDGGCWZNFOKFTA-UHFFFAOYSA-N
rxn:4:196673:228323,CCOc1nccc(-c2ccc(C3CCCC3)nc2F)c1F,YPCYTNPYBVHXHH-UHFFFAOYSA-N
rxn:4:196867:224578,Fc1nc(C2CCOCC2)ccc1-c1cc(-c2cnccn2)cc(C2CC2)c1,AFRJHLOMEFDXDU-UHFFFAOYSA-N
rxn:4:201295:225946,CC(=O)c1cc(-c2ccc(OCC3CC3)nc2C#N)cc(C(F)(F)F)c1,TVKBCNZXMALUOG-UHFFFAOYSA-N
rxn:4:202951:226572,COc1cc([N+](=O)[O-])cc(-c2cnc(OC3CCCC3)nc2)c1C#N,KVSCAAMOWPIQJP-UHFFFAOYSA-N
rxn:4:205024:225852,N#Cc1ccc([N+](=O)[O-])cc1-c1cnc(C2CCCCC2)nc1Cl,UHFJNDZSUSQDJF-UHFFFAOYSA-N
rxn:4:205037:226479,CCCCOc1nccc(-c2cc([N+](=O)[O-])cc(F)c2C#N)c1Cl,LLZAYGBEKSWOCI-UHFFFAOYSA-N
rxn:4:205264:226587,Cc1cc([N+](=O)[O-])cc(-c2cnc(OC3CCC3)cc2F)c1C#N,PSABCCZXSHAARK-UHFFFAOYSA-N
rxn:4:205264:227370,Cc1cc([N+](=O)[O-])cc(-c2ccc(OC3CC3)c(F)c2)c1C#N,HZDMGUDCFYAGKL-UHFFFAOYSA-N
rxn:4:205264:227830,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3(C)CC3)cc2)c1C#N,XVIXZRYVENJQRV-UHFFFAOYSA-N
rxn:4:205264:228199,Cc1cc([N+](=O)[O-])cc(-c2cn(C3CCC3)nc2C)c1C#N,FWIACQINZYOJBS-UHFFFAOYSA-N
rxn:4:205350:226572,N#Cc1c(-c2cnc(OC3CCCC3)nc2)cncc1C1CC1,UNDQFVMLTCGYTJ-UHFFFAOYSA-N
rxn:4:217265:225201,N#Cc1cnn2c(-c3ccc(OC4CCCC4)c(F)c3F)cccc12,FGFDPCHXFZCKSG-UHFFFAOYSA-N
rxn:4:217545:225664,Cc1c([N+](=O)[O-])cc(-c2ccc(N3CCCCC3)cc2Cl)c2[nH]ncc12,GIMYSPNZBDJRTK-UHFFFAOYSA-N
rxn:5:192489:225595:226384,CN(C)Cc1cc(-c2ccc(-c3ccncc3)nc2)ccc1-c1ccc(F)c(CN2CCCC2)c1,RFTNBQRZQRLBRJ-UHFFFAOYSA-N
rxn:4:180970:223130,OC1CN(Cc2ccc(-c3cc(F)c(C(F)F)cc3F)cc2)C1,HOYJJYRRGRUMDY-UHFFFAOYSA-N
rxn:4:188744:225708,COc1cc(-c2cc3cc(Cl)ccc3nc2OC)ccc1C=C[N+](=O)[O-],NIKLNJQIFCCGEU-UHFFFAOYSA-N
rxn:4:191358:222925,O=C(CF)c1ccc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)nc1,YKPUVGNFJZXVMD-UHFFFAOYSA-N
rxn:4:194167:226432,COC(=O)c1c(F)cc(-c2ccc(C3CCCC3)nc2F)c2[nH]ccc12,JMWHSHCIVYJMID-UHFFFAOYSA-N
rxn:4:195040:225300,FCc1cc(-c2ccc(OC3CCOCC3)nc2F)cnc1Cl,BVKYOTSWJFFQIQ-UHFFFAOYSA-N
rxn:4:195642:226432,Cc1cc(F)c(-c2ccc(C3CCCC3)nc2F)cc1[N+](=O)[O-],HZYLKXYEFFRYDC-UHFFFAOYSA-N
rxn:4:195704:225852,Cc1c(F)c(-c2cnc(C3CCCCC3)nc2Cl)cc([N+](=O)[O-])c1F,FEWMXFLIAQXSEO-UHFFFAOYSA-N
rxn:4:196115:227312,CCC(C)c1ccc(-c2cc([N+](=O)[O-])cc(C)c2C)c(F)n1,CDBMXUDAUNZPDL-UHFFFAOYSA-N
rxn:4:196761:226155,CC(=O)c1cc(-c2ccc(C3CC(=O)CCO3)nc2)cc(C2CC2)c1,WODHSYNYIQUOFE-UHFFFAOYSA-N
rxn:4:196858:226155,CC(=O)c1cc(-c2cnc(C3CCOCC3)cc2Cl)cc(C2CC2)c1,NPIRTEGSJMJVSM-UHFFFAOYSA-N
rxn:4:196868:228021,CC(=O)c1cc(C)cc(-c2ccc(C3CCCCO3)nc2F)c1,LZBROBRFFYHHAM-UHFFFAOYSA-N
rxn:4:203190:226038,COc1cc(C(F)(F)F)c(F)cc1-c1cnc(OCC2CC(F)(F)C2)nc1,AOPSRXZCQJUDNZ-UHFFFAOYSA-N
rxn:4:205037:225923,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1cnc(OC2CCCC2)nc1Cl,HZLKULWKRUIZCA-UHFFFAOYSA-N
rxn:4:205037:227085,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(C2CCCC2)nc1,MZFFLPOBCCKWTR-UHFFFAOYSA-N
rxn:4:205045:225884,N#Cc1cc([N+](=O)[O-])cc(-c2ccc(C3COCCO3)c(F)c2)c1F,IVZRVGFJGIPYIK-UHFFFAOYSA-N
rxn:4:205045:225923,N#Cc1cc([N+](=O)[O-])cc(-c2cnc(OC3CCCC3)nc2Cl)c1F,KOJAGOVVRNJJOL-UHFFFAOYSA-N
rxn:4:205045:226594,CC(C)Oc1cc(F)c(-c2cc([N+](=O)[O-])cc(C#N)c2F)c(F)c1,SADQTINPBSDENM-UHFFFAOYSA-N
rxn:4:205264:227479,CCCOc1ccc(-c2cc([N+](=O)[O-])cc(C)c2C#N)c(F)n1,DXFKKAISQHYEMA-UHFFFAOYSA-N
rxn:4:208233:222803,CSc1nc(Cl)ncc1-c1ccc(C2CCNC2)c(C(F)(F)F)c1,QAFGXOZGNASYAU-UHFFFAOYSA-N
rxn:4:208278:225201,Cc1cnc(C#N)cc1-c1ccc(OC2CCCC2)c(F)c1F,QKZNWCJESIGEBM-UHFFFAOYSA-N
rxn:4:208319:225881,Cc1cc(-c2ccc(C3CCOCC3)nc2F)c(C#N)nc1Cl,YIMVFIIVYHKEPH-UHFFFAOYSA-N
rxn:4:208383:225217,CCc1ncc(-c2cnc(N3CCCC(C)C3)cc2F)c(Cl)n1,HSWNJHSLFAJTCG-UHFFFAOYSA-N
rxn:4:209381:226155,CC(=O)c1cc(-c2cnc(C3COCCO3)nc2)cc(C2CC2)c1,KTWZVGUBIYMDST-UHFFFAOYSA-N
rxn:4:209948:224778,N#Cc1cc(-c2c(F)cc(OC3CCOCC3)cc2F)c2[nH]ccc2c1,ASSDYLSDNWFCGX-UHFFFAOYSA-N
rxn:4:217545:224476,Cc1c([N+](=O)[O-])cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2[nH]ncc12,STQQEPCCGKUXGO-UHFFFAOYSA-N
rxn:4:217545:225674,Cc1c([N+](=O)[O-])cc(-c2cnc(C3CCCCC3)cc2F)c2[nH]ncc12,INUCWXKRCOEXJE-UHFFFAOYSA-N
rxn:4:217545:226488,Cc1c([N+](=O)[O-])cc(-c2ccc(OCCCF)c(F)c2)c2[nH]ncc12,QNXLAIPMMXONFS-UHFFFAOYSA-N
rxn:5:190309:227287:227972,COc1nc(C(C)C)ccc1-c1ccc(-c2cncc(C3CCC3)c2)c(CCN2CCCCC2C)c1,NVCPYHKHEQDYJT-UHFFFAOYSA-N
rxn:4:181557:225881,CC(=O)c1cc(C)c(F)c(-c2ccc(C3CCOCC3)nc2F)c1,KCQVAXAQLJSBRI-UHFFFAOYSA-N
rxn:4:188744:228632,COc1cc(-c2c(C)cc(C)nc2C)ccc1C=C[N+](=O)[O-],WSIGNBDNOFVJCA-UHFFFAOYSA-N
rxn:4:188744:228837,COc1cc(-c2ccc(C)c(Cl)c2F)ccc1C=C[N+](=O)[O-],PUULRAHMXZKKOA-UHFFFAOYSA-N
rxn:4:191306:222925,Fc1nc(OC(F)F)ccc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,FUXDVRSSPWPGFI-UHFFFAOYSA-N
rxn:4:195186:225679,O=[N+]([O-])c1cc(F)c(F)c(-c2ccc(N3CCCCC3)cc2F)c1,PXMBAEWMPVWEHD-UHFFFAOYSA-N
rxn:4:195633:226432,Cc1cc(Cl)c(-c2ccc(C3CCCC3)nc2F)cc1[N+](=O)[O-],VYVUJXUFFGNMAS-UHFFFAOYSA-N
rxn:4:195643:226037,COc1c(C(F)(F)F)ccc(-c2cc([N+](=O)[O-])cc(C)c2F)c1F,WLMKVPQYXQNNSN-UHFFFAOYSA-N
rxn:4:195704:226382,Cc1c(F)c(-c2cnc(C3CCCCC3)nc2)cc([N+](=O)[O-])c1F,JQSWGBOHSHMCCO-UHFFFAOYSA-N
rxn:4:195704:226444,Cc1nc(C2CCCO2)ccc1-c1cc([N+](=O)[O-])c(F)c(C)c1F,DOHXUKWVOFCGPN-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:4:195704:227315,Cc1c(F)c(-c2cnc(CC(C)C)cc2F)cc([N+](=O)[O-])c1F,FZUABDVJPAXHRL-UHFFFAOYSA-N
rxn:4:196673:228230,Fc1nc(C2CCCC2)ccc1-c1cnc(C2CC2)c(Cl)c1,QORSZRNRGYZMIR-UHFFFAOYSA-N
rxn:4:196868:228232,Fc1nc(C2CCCCO2)ccc1-c1cnc(Cl)c(C2CC2)c1,GBZFORVJCAIVFK-UHFFFAOYSA-N
rxn:4:198233:222925,Cc1cnc(Cl)c(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c1,KDYXDJYXUBOAKO-UHFFFAOYSA-N
rxn:4:201321:226340,N#Cc1cc(-c2cnc(OCC3CC3)c([N+](=O)[O-])c2)c(Cl)c(C2CC2)c1,LQCVWVJHLAKIBL-UHFFFAOYSA-N
rxn:4:204984:226509,CC(C)COc1ccc(-c2cc(C#N)cc(C#N)c2)c(F)n1,QIXUHNQULDPCGG-UHFFFAOYSA-N
rxn:4:205037:224778,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1c(F)cc(OC2CCOCC2)cc1F,RTCVGBRKYGWBET-UHFFFAOYSA-N
rxn:4:205037:225794,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1cnc(OC2CCCCC2)nc1,QZVITWGVVGYMKH-UHFFFAOYSA-N
rxn:4:205037:226231,CCCCOc1ncc(-c2cc([N+](=O)[O-])cc(F)c2C#N)cc1C,SIHYRLXHDOEVBC-UHFFFAOYSA-N
rxn:4:205037:227227,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(OCC2CC2)nc1,PERCPAZGFKSGJP-UHFFFAOYSA-N
rxn:4:205045:226440,N#Cc1cc([N+](=O)[O-])cc(-c2cc(F)nc(C3CCCC3)c2)c1F,PNMIHBGQHOTKJE-UHFFFAOYSA-N
rxn:4:205264:225638,Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCC(C)CC3)nc2)c1C#N,JNQVGZZJEOMELF-UHFFFAOYSA-N
rxn:4:205264:227084,Cc1cc([N+](=O)[O-])cc(-c2ccc(C(C)(C)C)nc2C)c1C#N,FEDMGZHUPXVHPH-UHFFFAOYSA-N
rxn:4:205264:227085,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCC3)nc2)c1C#N,WUZWAAGJWYBPJX-UHFFFAOYSA-N
rxn:4:209479:226155,CC(=O)c1cc(-c2cnc(C3CCCC3)nc2Cl)cc(C2CC2)c1,RSGIXBOFBLQSQZ-UHFFFAOYSA-N
rxn:4:217311:224022,O=[N+]([O-])c1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2[nH]ncc2c1,FIOSYQTUTSGNJZ-UHFFFAOYSA-N
rxn:4:217545:225223,Cc1c([N+](=O)[O-])cc(-c2cnc(N3CCC(C)CC3)cc2F)c2[nH]ncc12,PYHNOTUGQUCFDT-UHFFFAOYSA-N
rxn:4:217545:226382,Cc1c([N+](=O)[O-])cc(-c2cnc(C3CCCCC3)nc2)c2[nH]ncc12,KOBYIXJEQFHMTC-UHFFFAOYSA-N
rxn:5:176994:222956:223145,Cc1ccc(-c2ccc(-c3ccc(C4CCC(=O)N4)cc3)c(OCC3CC3)c2)c(C2CCCNC2)c1,JKFFHHSEYYNQTG-UHFFFAOYSA-N
rxn:4:181523:226239,CCCOC(=O)c1ccc(-c2cc(C)cc(C(C)=O)c2)cc1,FNBFDSAETLDAFR-UHFFFAOYSA-N
rxn:4:194170:227381,COc1cc2oc(=O)c(C#N)cc2cc1-c1cnc(C2CCCC2)nc1,JWJAHCBEYGBPHS-UHFFFAOYSA-N
rxn:4:195146:225677,Fc1nc(C2CCCCC2)ccc1-c1ccc(N=C=S)c(F)c1Cl,YUJQCVQNFBOWJG-UHFFFAOYSA-N
rxn:4:195443:225802,CC(=O)c1cc(-c2ccc(OC3CCCC3)nc2F)cc(F)n1,NCLISDOOGHLECE-UHFFFAOYSA-N
rxn:4:195604:225300,Cc1c(N=C=S)ccc(-c2ccc(OC3CCOCC3)nc2F)c1F,LOETXPTUDFTNCR-UHFFFAOYSA-N
rxn:4:195604:225881,Cc1c(N=C=S)ccc(-c2ccc(C3CCOCC3)nc2F)c1F,KNSVMKDUTPRCRA-UHFFFAOYSA-N
rxn:4:195624:225677,Cc1cc(-c2ccc(C3CCCCC3)nc2F)cc([N+](=O)[O-])c1F,CXYVINBBUGDIOA-UHFFFAOYSA-N
rxn:4:195632:226174,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCCC3)nc2)c1Cl,RILXAAVWZBINIB-UHFFFAOYSA-N
rxn:4:195643:227312,CCC(C)c1ccc(-c2cc([N+](=O)[O-])cc(C)c2F)c(F)n1,GFZHGNNCHBUOGK-UHFFFAOYSA-N
rxn:4:195704:226438,Cc1c(F)c(-c2cnc(C3CCCC3)cc2F)cc([N+](=O)[O-])c1F,CZTLLECNOFORHA-UHFFFAOYSA-N
rxn:4:195862:225881,Fc1nc(C2CCOCC2)ccc1-c1cncc(C2CC2(F)F)c1,POZVPAQNONWDRK-UHFFFAOYSA-N
rxn:4:196248:227779,O=[N+]([O-])c1cc(F)c(F)c(-c2ccc(C3CCC3)nc2F)c1,GQJRZRHGYPBUPI-UHFFFAOYSA-N
rxn:4:196671:227666,CC(=O)c1ccc(-c2nccc(C3CCCC3)c2F)c(F)c1F,CKTYJZSTJYYSOT-UHFFFAOYSA-N
rxn:4:196816:226336,N#Cc1cc(-c2ccc(C3CCOCC3)cn2)c(Cl)cc1C1CC1,ICZSJYJJAAUMBL-UHFFFAOYSA-N
rxn:4:198227:222925,Cc1nc(Cl)ccc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,DUWGPCDMKTUXRJ-UHFFFAOYSA-N
rxn:4:202951:227312,CCC(C)c1ccc(-c2cc([N+](=O)[O-])cc(OC)c2C#N)c(F)n1,UCIVOYAKWIHBEG-UHFFFAOYSA-N
rxn:4:205024:226432,N#Cc1ccc([N+](=O)[O-])cc1-c1ccc(C2CCCC2)nc1F,MDNYYYSHHGAQFT-UHFFFAOYSA-N
rxn:4:205036:225802,N#Cc1cc(F)c([N+](=O)[O-])cc1-c1ccc(OC2CCCC2)nc1F,NPOQAMROVFEFHB-UHFFFAOYSA-N
rxn:4:205037:225655,CC1CCN(c2cncc(-c3cc([N+](=O)[O-])cc(F)c3C#N)c2)CC1,DBDOUEHIQNIWES-UHFFFAOYSA-N
rxn:4:205037:225684,Cc1nc(C2CCOCC2)ccc1-c1cc([N+](=O)[O-])cc(F)c1C#N,BZSPSYRHYCDSST-UHFFFAOYSA-N
rxn:4:205037:226510,CC(C)COc1nccc(-c2cc([N+](=O)[O-])cc(F)c2C#N)c1Cl,QDQUZFWIGZNIRS-UHFFFAOYSA-N
rxn:4:205037:226730,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1cnc(OC2CCC2)nc1Cl,BDRGXYHBDKIHSV-UHFFFAOYSA-N
rxn:4:205045:226508,N#Cc1cc([N+](=O)[O-])cc(-c2ccc(OCC3CC3)nc2F)c1F,VFMUFAVKFQYQOH-UHFFFAOYSA-N
rxn:4:205045:227514,CC(C)Oc1cc(-c2cc([N+](=O)[O-])cc(C#N)c2F)cc(Cl)n1,QLRWSXWQNAIEAD-UHFFFAOYSA-N
rxn:4:205264:226730,Cc1cc([N+](=O)[O-])cc(-c2cnc(OC3CCC3)nc2Cl)c1C#N,YHURKCDKWJWTEL-UHFFFAOYSA-N
rxn:4:205316:226508,CCc1cc(-c2ccc(OCC3CC3)nc2F)ncc1[N+](=O)[O-],ZBSMQKASMFYTNJ-UHFFFAOYSA-N
rxn:4:206180:226340,N#Cc1cc(-c2cnc(OC3CCSCC3)nc2)c(Cl)c(C2CC2)c1,QWESHFQEJRRMDE-UHFFFAOYSA-N
rxn:4:209948:225129,CC(C)(C)OC(=O)c1ccc(-c2cc(C#N)cc3cc[nH]c23)c(F)c1,ZTVONDFPGFIHPO-UHFFFAOYSA-N
rxn:4:217545:225043,Cc1c([N+](=O)[O-])cc(-c2ccc(OC3CCCCC3)c(F)c2)c2[nH]ncc12,NQYFHFXEHKGSRU-UHFFFAOYSA-N
rxn:4:217545:226364,Cc1c([N+](=O)[O-])cc(-c2ccc(N3CCCCC3)nc2)c2[nH]ncc12,PVEMHXZTGJJTSI-UHFFFAOYSA-N
rxn:5:196798:226382:227777,Cc1cncc(-c2cc(-c3cnc(C4CCCCC4)nc3)cc(-c3cc(F)c(F)cc3[N+](=O)[O-])c2)c1,VYMOBIPFQXIJMQ-UHFFFAOYSA-N
rxn:4:191387:222925,N#Cc1cc(C(F)F)ccc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,VDSKZKQIFPLZFS-UHFFFAOYSA-N
rxn:4:191828:223241,COc1nc(C(F)(F)F)ccc1-c1cncc(C2CCNC2)c1,HMQXTYZBIAEHPE-UHFFFAOYSA-N
rxn:4:195150:225300,Fc1cc(N=C=S)cc(F)c1-c1ccc(OC2CCOCC2)nc1F,YWXOPHLMLASQML-UHFFFAOYSA-N
rxn:4:195161:226174,O=[N+]([O-])c1cc(Cl)c(F)c(-c2ccc(C3CCCCC3)nc2)c1,FBJLRGXEHSAXHK-UHFFFAOYSA-N
rxn:4:195420:225300,Cc1ccc(C#N)cc1-c1ccc(OC2CCOCC2)nc1F,LVQPODSNEVTKLD-UHFFFAOYSA-N
rxn:4:195547:225677,Cc1cc(-c2ccc(C3CCCCC3)nc2F)cc([N+](=O)[O-])c1,PBLSATCVHAXCJH-UHFFFAOYSA-N
rxn:4:195613:227381,Cc1c(Cl)cc([N+](=O)[O-])cc1-c1cnc(C2CCCC2)nc1,TUBFQJPLYYIABU-UHFFFAOYSA-N
rxn:4:195624:225300,Cc1cc(-c2ccc(OC3CCOCC3)nc2F)cc([N+](=O)[O-])c1F,QGPUTLVBBMXWPJ-UHFFFAOYSA-N
rxn:4:195632:226572,Cc1cc([N+](=O)[O-])cc(-c2cnc(OC3CCCC3)nc2)c1Cl,ZPDVDJUWFSTYSY-UHFFFAOYSA-N
rxn:4:195632:227628,Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCC3)nc2Cl)c1Cl,XHCSHIQPYOPXCG-UHFFFAOYSA-N
rxn:4:195633:225677,Cc1cc(Cl)c(-c2ccc(C3CCCCC3)nc2F)cc1[N+](=O)[O-],BDAGXAGGVRQZNL-UHFFFAOYSA-N
rxn:4:195643:227491,Cc1cc([N+](=O)[O-])cc(-c2cnc(OC3CCC3)nc2)c1F,OWSWZOMFXSWEDL-UHFFFAOYSA-N
rxn:4:195704:226325,Cc1c(F)c(-c2ccc(C(C)(C)C#N)cc2F)cc([N+](=O)[O-])c1F,KPKHBLOBGATOQQ-UHFFFAOYSA-N
rxn:4:196226:225677,Cc1cc(C2CC2)ncc1-c1ccc(C2CCCCC2)nc1F,PHGDDMABCDBYMO-UHFFFAOYSA-N
rxn:4:196241:227779,O=[N+]([O-])c1cc(F)c(F)c(-c2cnc(C3CCC3)cc2Cl)c1,KPAVJSLOSKRTMB-UHFFFAOYSA-N
rxn:4:196868:228572,Cc1ccc(-c2ccc(C3CCCCO3)nc2F)cc1C#N,JVOUSAPZVLJVRG-UHFFFAOYSA-N
rxn:4:197701:227779,CC12CC(c3cc(-c4cc([N+](=O)[O-])cc(F)c4F)ccn3)(C1)C2,VMGJTKUEUDKZFS-UHFFFAOYSA-N
rxn:4:205024:226190,N#Cc1ccc([N+](=O)[O-])cc1-c1ccc(C2CCCC2)cc1F,RUQDCWPRKKMLJR-UHFFFAOYSA-N
rxn:4:205040:225881,N#Cc1cc([N+](=O)[O-])cc(Cl)c1-c1ccc(C2CCOCC2)nc1F,LKISTFRMOISJCC-UHFFFAOYSA-N
rxn:4:205045:227092,Cc1nc(C2CCC2)ccc1-c1cc([N+](=O)[O-])cc(C#N)c1F,CBXSODXGCLNERL-UHFFFAOYSA-N
rxn:4:205045:227381,N#Cc1cc([N+](=O)[O-])cc(-c2cnc(C3CCCC3)nc2)c1F,DZPJDZTXJWKRRL-UHFFFAOYSA-N
rxn:4:205045:227470,CCCOc1ncc(-c2cc([N+](=O)[O-])cc(C#N)c2F)c(C)n1,UCBJXNFAVGADFG-UHFFFAOYSA-N
rxn:4:205264:224476,Cc1cc([N+](=O)[O-])cc(-c2ccc3c(c2)ncn3C2CCCCC2)c1C#N,IHRDKKMVRPNOIC-UHFFFAOYSA-N
rxn:4:205264:225679,Cc1cc([N+](=O)[O-])cc(-c2ccc(N3CCCCC3)cc2F)c1C#N,IZSGQJVXLKRDAC-UHFFFAOYSA-N
rxn:4:205264:227325,Cc1cc([N+](=O)[O-])cc(-c2ccc(OC(C)(C)C)nc2)c1C#N,QIQURDRHOZQJIG-UHFFFAOYSA-N
rxn:4:205264:227834,Cc1cc(-c2cc([N+](=O)[O-])cc(C)c2C#N)ccc1C1CC1,GDYTYKAYGKWRIB-UHFFFAOYSA-N
rxn:4:209675:226155,CC(=O)c1cc(-c2ccc(N3CCCCC3=O)cn2)cc(C2CC2)c1,VFSRUUGNTDFKRR-UHFFFAOYSA-N
rxn:4:210434:225677,Cc1c[nH]c2cc(-c3ccc(C4CCCCC4)nc3F)cc([N+](=O)[O-])c12,SYVWAPLUZWYRCY-UHFFFAOYSA-N
rxn:4:217545:222877,Cc1c([N+](=O)[O-])cc(-c2ccc(C(=O)NC(C)(C)C)c(Cl)c2)c2[nH]ncc12,QRFKQMUSEBSGNA-UHFFFAOYSA-N
rxn:5:196198:226399:229014,CC(C)c1ccc(-c2cc(N3C(=O)C=CC3=O)ccc2-c2ccc(-c3ncccn3)cc2)s1,GNBISNVEIOWBBY-UHFFFAOYSA-N
rxn:4:180997:223130,OC1CN(Cc2ccc(-c3ccc(C(F)(F)F)cc3F)cc2)C1,SWYITJBQSSDOTB-UHFFFAOYSA-N
rxn:4:188821:226336,CCOC(=O)c1ccc(-c2cc(C#N)c(C3CC3)cc2Cl)nc1C,KBLSVNQCSKAVQR-UHFFFAOYSA-N
rxn:4:191370:225881,N#CCc1c(F)cc(-c2ccc(C3CCOCC3)nc2F)cc1F,ZWFAWBGDINWGDP-UHFFFAOYSA-N
rxn:4:194044:222537,COC(=O)c1ccc(-c2cc(C3CCCC3)nc(C3CCCNC3)c2)c2ncsc12,KHQPVEQJIKVNLQ-UHFFFAOYSA-N
rxn:4:195124:223137,Fc1nc(-c2cncc(C3CCCNC3)c2)ccc1C(F)F,OGSYUONUMVYHES-UHFFFAOYSA-N
rxn:4:195186:225559,O=[N+]([O-])c1cc(F)c(F)c(-c2ccc(OCC3CCOC3)cc2)c1,XOJMSKMWZQZDJW-UHFFFAOYSA-N
rxn:4:195186:226438,O=[N+]([O-])c1cc(F)c(F)c(-c2cnc(C3CCCC3)cc2F)c1,AFOBMLSHLGVIEX-UHFFFAOYSA-N
rxn:4:195186:226730,O=[N+]([O-])c1cc(F)c(F)c(-c2cnc(OC3CCC3)nc2Cl)c1,KEZMPLPTENDOEJ-UHFFFAOYSA-N
rxn:4:195525:222925,CCc1cc(Cl)ncc1-c1ccc(C2CNC2)c(C(F)(F)F)c1,KORDDISYXLGROZ-UHFFFAOYSA-N
rxn:4:195612:227381,Cc1cc(-c2cnc(C3CCCC3)nc2)cc([N+](=O)[O-])c1Cl,LBSLYOGECMVFFG-UHFFFAOYSA-N
rxn:4:195624:226432,Cc1cc(-c2ccc(C3CCCC3)nc2F)cc([N+](=O)[O-])c1F,LOUMMCGBQIHBSQ-UHFFFAOYSA-N
rxn:4:195628:226432,Cc1ccc([N+](=O)[O-])c(F)c1-c1ccc(C2CCCC2)nc1F,IGAPEJIXYNQYGV-UHFFFAOYSA-N
rxn:4:195632:225677,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCCC3)nc2F)c1Cl,LSAICLCLSMIJCH-UHFFFAOYSA-N
rxn:4:195642:225300,Cc1cc(F)c(-c2ccc(OC3CCOCC3)nc2F)cc1[N+](=O)[O-],AUBSNUNHSGMGBP-UHFFFAOYSA-N
rxn:4:195643:225923,Cc1cc([N+](=O)[O-])cc(-c2cnc(OC3CCCC3)nc2Cl)c1F,OOFXAESRVGVNLQ-UHFFFAOYSA-N
rxn:4:195643:227490,Cc1cc([N+](=O)[O-])cc(-c2cnc(OC(C)(C)C)nc2)c1F,HQTTZYZSNBQGSC-UHFFFAOYSA-N
rxn:4:195704:225210,Cc1nc(N2CCC(C)CC2)ncc1-c1cc([N+](=O)[O-])c(F)c(C)c1F,DDHGPAIOCVAFIS-UHFFFAOYSA-N
rxn:4:195704:226432,Cc1c(F)c(-c2ccc(C3CCCC3)nc2F)cc([N+](=O)[O-])c1F,WDWSENPYFJEDMI-UHFFFAOYSA-N
rxn:4:196526:226132,Cc1cc(C2(C#N)CC2)ccc1-c1ccc(C2CCOC2)nc1F,FBIUSVURTAXYNA-UHFFFAOYSA-N
rxn:4:196856:227944,CC(C)(C)c1cncc(-c2ccc(C3CCCCO3)nc2)c1,TZKQBWDCZYNATQ-UHFFFAOYSA-N
rxn:4:198726:222803,Fc1c(-c2ccc(C3CCNC3)c(C(F)(F)F)c2)ccc2cccnc12,RUHWQVGYFKQUKH-UHFFFAOYSA-N
rxn:4:198827:222847,N#Cc1cc(-c2cnc3cc(F)c(F)cc3c2)cc(C2CCCNC2)c1,AGXSKBBRUNQDKH-UHFFFAOYSA-N
rxn:4:205037:225191,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1cnc(OC2CCCCC2)cc1F,BYZYZCFEGPGFNV-UHFFFAOYSA-N
rxn:4:205037:225336,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1ccc(COCC(F)(F)F)cc1F,UAZKJZGBUHRSCW-UHFFFAOYSA-N
rxn:4:205037:226505,CC(C)COc1ncc(-c2cc([N+](=O)[O-])cc(F)c2C#N)cc1Cl,RAGRHZIKJFXBQM-UHFFFAOYSA-N
rxn:4:205037:227381,N#Cc1c(F)cc([N+](=O)[O-])cc1-c1cnc(C2CCCC2)nc1,CMBNQJOYLXEWRR-UHFFFAOYSA-N
rxn:4:205264:225794,Cc1cc([N+](=O)[O-])cc(-c2cnc(OC3CCCCC3)nc2)c1C#N,UBYIWBWLHRZOFV-UHFFFAOYSA-N
rxn:4:208046:225684,Cc1nc(C2CCOCC2)ccc1-c1ncc(C#N)cc1Cl,SUGKEMZHKAIXLF-UHFFFAOYSA-N
rxn:4:208261:225852,C#Cc1ncc(-c2cnc(C3CCCCC3)nc2Cl)c(C)n1,JLDJRYJPUKDINX-UHFFFAOYSA-N
rxn:4:215320:225183,N#Cc1ncc([N+](=O)[O-])cc1-c1ccc(OC2CCCCC2)nc1F,PDFJAVPDZAXKSD-UHFFFAOYSA-N
rxn:4:217252:225201,N#Cc1cccn2c(-c3ccc(OC4CCCC4)c(F)c3F)cnc12,IPMRJWVIIJBQHE-UHFFFAOYSA-N
rxn:4:217340:225047,Cc1cc(-c2cc([N+](=O)[O-])cc3nc[nH]c23)cnc1N1CCC(C)CC1,SKQVDTQNERXDPX-UHFFFAOYSA-N
rxn:4:173572:224570,CC(c1ccc(-c2cc(COC(C)(C)C)cc(COC(C)(C)C)c2)cc1)N1CCN(C)CC1,SMTUBDCGAHIAKF-UHFFFAOYSA-N
rxn:4:190310:226816,CN(Cc1ccc(-c2cnc(-c3ccoc3)nc2Cl)c(F)c1)C1CCCCC1,ALGROIUQEOMGRQ-UHFFFAOYSA-N
rxn:4:192323:227779,COc1cc(-c2cc([N+](=O)[O-])cc(F)c2F)cnc1C1CC1,UGSNELOSIGETPV-UHFFFAOYSA-N
rxn:4:194934:225802,C#Cc1nc(Cl)ccc1-c1ccc(OC2CCCC2)nc1F,SJWYYYPQLAAGPO-UHFFFAOYSA-N
rxn:4:195040:223000,FCc1cc(-c2ccc(C3CCCNC3)c(F)c2)cnc1Cl,VCVYDQJXXGJENK-UHFFFAOYSA-N
rxn:4:195493:225802,Cc1cc(C#N)cc(-c2ccc(OC3CCCC3)nc2F)c1F,OQIZSMHSJWNFIC-UHFFFAOYSA-N
rxn:4:195643:225684,Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCOCC3)nc2C)c1F,ZYHVZEBMRKNAKK-UHFFFAOYSA-N
rxn:4:195653:226712,COCCOc1ccc(-c2cc(C(C)(F)F)cnc2Cl)c(F)n1,RQCZURZNJIKWIW-UHFFFAOYSA-N
rxn:4:195808:225802,Fc1nc(OC2CCCC2)ccc1-c1nccc(C2CC2)c1F,ITSVDLJFXQKWKF-UHFFFAOYSA-N
rxn:4:195816:222925,COc1ncc(-c2ccc(C3CNC3)c(C(F)(F)F)c2)c(C)c1Cl,YIWFZZSPTHVHHQ-UHFFFAOYSA-N
rxn:4:196197:226174,O=C1C=CC(=O)N1c1cccc(-c2ccc(C3CCCCC3)nc2)c1,NCPWSXMFWIMCDY-UHFFFAOYSA-N
rxn:4:196851:226881,COc1c(F)c(F)c(-c2ccc(C3CCOC3)nc2C)c(F)c1F,CNNNSIAVYFYMOX-UHFFFAOYSA-N
rxn:4:198798:222847,N#Cc1cc(-c2cc3nccc(Cl)c3cc2F)cc(C2CCCNC2)c1,DSWDGISCLOGFFJ-UHFFFAOYSA-N
rxn:4:201954:224390,COC(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(CN2CCN(C)CC2)c1,CVRNOQHSUGJUAX-UHFFFAOYSA-N
rxn:4:203146:226777,Cc1cc(-c2cnc(OCC3CCC3)cn2)cc(OC(F)F)c1F,MTWSOPYXZVYUBI-UHFFFAOYSA-N
rxn:4:203146:226870,Fc1ccc(-c2cnc(OCC3CCC3)cn2)cc1OC(F)(F)F,ZZRNEZZTXPSZGX-UHFFFAOYSA-N
rxn:4:203190:228371,N#Cc1c(F)ccc(-c2cnc(OCC3CC(F)(F)C3)nc2)c1F,LRXUVNIASLVPEV-UHFFFAOYSA-N
rxn:4:203190:228938,Cc1cnc(Cl)c(F)c1-c1cnc(OCC2CC(F)(F)C2)nc1,LBMIZWWJJNFMAY-UHFFFAOYSA-N
rxn:4:205024:225859,N#Cc1ccc([N+](=O)[O-])cc1-c1cnc(N2CCCCC2)c(Cl)c1,SDHIPMQRFFTRDO-UHFFFAOYSA-N
rxn:4:205024:225881,N#Cc1ccc([N+](=O)[O-])cc1-c1ccc(C2CCOCC2)nc1F,NTIBGZLJBGCZBP-UHFFFAOYSA-N
rxn:4:205024:226457,N#Cc1ccc([N+](=O)[O-])cc1-c1ccc(C2CCOC2)c(F)c1,NILVFWLHYZXXTP-UHFFFAOYSA-N
rxn:4:205024:227381,N#Cc1ccc([N+](=O)[O-])cc1-c1cnc(C2CCCC2)nc1,MUYJPPIQPHXZJH-UHFFFAOYSA-N
rxn:4:205045:227085,N#Cc1cc([N+](=O)[O-])cc(-c2ccc(C3CCCC3)nc2)c1F,UFIHEGFIGAWNOK-UHFFFAOYSA-N
rxn:4:205178:226336,COc1c(-c2cc(C#N)c(C3CC3)cc2Cl)ccnc1[N+](=O)[O-],CBEXZVJGHGXSOW-UHFFFAOYSA-N
rxn:4:208162:226275,Cc1cc(-c2cc([N+](=O)[O-])cnc2F)cnc1OCC(C)C,HRABWAIZEILUNP-UHFFFAOYSA-N
rxn:4:209970:225988,O=[N+]([O-])c1cc(-c2c(F)cc(C3OCCO3)cc2F)cc2[nH]ccc12,UJYCUCSMOOYHDN-UHFFFAOYSA-N
rxn:4:215320:225677,N#Cc1ncc([N+](=O)[O-])cc1-c1ccc(C2CCCCC2)nc1F,KJHLKZVEHMHYDR-UHFFFAOYSA-N
rxn:4:217545:223000,Cc1c([N+](=O)[O-])cc(-c2ccc(C3CCCNC3)c(F)c2)c2[nH]ncc12,WQNXPXBQKLQFDX-UHFFFAOYSA-N
rxn:4:217545:225597,Cc1c([N+](=O)[O-])cc(-c2ccc(OC3CCCCC3)nc2)c2[nH]ncc12,GPEKAWLQHGVTDM-UHFFFAOYSA-N
rxn:4:224331:189559,O=C(CN1CCCC1=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,KUNZMFPZRIVAJB-UHFFFAOYSA-N
rxn:4:225835:184346,CCOC(=O)CC(=O)c1cc(-c2cnc(-c3ccc(F)cc3)nc2)cnc1Cl,ISXWTPYQCWJMGB-UHFFFAOYSA-N
rxn:5:197423:226382:229003,COc1cccc(-c2c(OC)ccc3ncc(-c4cnc(C5CCCCC5)nc4)cc23)c1,OCELMHHCEGBEST-UHFFFAOYSA-N