Added 186 molecules from epoch 16466 for Q8R090

Q8R090_molecules.csv

@@ -35113,3 +35113,189 @@ rxn:2:100370:149595,,
 rxn:2:118663:149595,,
 rxn:2:149595:100370,,
 rxn:2:149595:118663,,
+02DE9C0D9D7635A0_4CEDB81E47734105_6029_UN,O=[N](=O)C1=CC2=C(C=C1)C=C[N]2[S](C3=C(C=CC4=CC=NC(=C34)C)F)(=O)=O,NALOPCFRAUYLOL-UHFFFAOYSA-N
+06108470DCF3AE11_02A1018CF9FD0C99_7005_UN,COC1=CC(=CC3=C1N=C(C2=CC=CC(=S)N2O)[NH]3)C#N,VVWJPNJAZBPFAZ-UHFFFAOYSA-N
+065957F8D79BFD7B_8132D7059088959F_6038_UN,COC3(C[C@@H]4CC(COC(=O)[C@]12CCO[C@@H]1CCCCC2)C[C@H]34)OC,YXXRCCIAXKJJEQ-OJUDSDSPSA-N
+06789F7FF9BE0CCA_450BFE45D6A90D71_6041_UN,O=[N](=O)C2=C(C=C1OCOC1=C2)NC3=C(C=C(C=C3)SC#N)F,UAYKGZFLYNDSJS-UHFFFAOYSA-N
+0974198755DDB2CE_89C9BDFBE905527C_6041_UN,O=[N](=O)C2=C(C=C1OCCOC1=C2)NC3=CC=CC(=C3C)C#N,CKDZGJXHFNCRDT-UHFFFAOYSA-N
+0B37E42BC349BDDF_F5425804D44643FF_6041_UN,O=[N](=O)C2=C(C=C1OCOC1=C2)NC3=C(CC)C=C(C=C3)SC#N,YLRLWAQIDJMUGG-UHFFFAOYSA-N
+0B8155BE1AD39145_CDE5A7A4934DAD9C_6041_UN,OC(=O)[C@@H]1CCO[C@H]1C2=CC=C(C=C2)N[C@@H]3C[C@H](C3)CF,YNODTQVMDNLYCB-QZKOUSHUSA-N
+0D41BC6A45A71FBA_3A203D07122ED023_6031_UN,C[N]1N=NN=C1SCC2=C(N3[C@H](SC2)[C@H](N)C3=O)C(=O)OCC4(CC4)C5=CN=C(C=C5)Cl,GAVFRRYGHBHKQR-CZUORRHYSA-N
+0E400738A6AC05D1_115CCF83AC0C7D8E_6041_UN,FC2=C1C(=N[NH]C1=CC(=C2)C#N)N[C@@H]4C3=C(C=CC(=C3OCC4)C)C,PXNKYIINTBWNFD-AWEZNQCLSA-N
+10511BAC9E94B7B2_F0A457C5C3BBB833_6041_UN,O=[N](=O)C1=CC2=C(C=C1)[NH]C(=N2)NC3=C(C)C=CC(=C3)C#N,ZTENXQPTVQRWLY-UHFFFAOYSA-N
+113FC5467F0C3A95_7B7F04304C0644D6_6034_UN,BrC1=CC2=C(C=C1)OC(=O)N(C2=O)CCCC3=CC4=C(C=C3)OCC4,PWJNPHICKAAEMB-UHFFFAOYSA-N
+13D86C2DC1B21094_8C4976316AC23FBA_6041_UN,O=[N](=O)C1=C(C=C(S1)C#N)NC2=CC3=C(C=C2)CCCC3,XVAZNOPVZOOPJX-UHFFFAOYSA-N
+143B40ACFBF70A4E_6F5D2F3C310DCC6D_6029_UN,N(CC1=C[N](=CC=C1)=O)[S](C2=CC=CC(=C2)C3=NC=CC(=N3)Cl)(=O)=O,SHBVDQLHQXRBAD-UHFFFAOYSA-N
+160B48DE3E4782BD_A1B9894F486134AD_6038_UN,C[C@H](NC(C1=CCCC1(C)C)=O)C(=O)OC2CCCC2,GGTMOMYMBXVLFS-NSHDSACASA-N
+179E93A96BBCC3B6_0DEA9BD63D5DE092_6041_UN,O=[N](=O)C2=C(C=C1OCOC1=C2)NC3=C(OCCC)C=C(C=C3)F,VRKMDUOWFCZIBS-UHFFFAOYSA-N
+17FFECC7443408DC_4788C5FD5D59F7F6_6029_UN,O=[N](=O)C1=CC2=C(C=C1)C=N[N]2[S](C3=CC=CC4=C3C=C[N]4CC)(=O)=O,LIRMHZJLNIHUKX-UHFFFAOYSA-N
+19C9D1CB0B274B07_E371B48EA5C70BD2_6041_UN,C1(=CC2=C(N=C1)[NH]C=C2C#N)NCC3=C(C)OC(O3)=O,YZIRDAXNDYWVSC-UHFFFAOYSA-N
+1FE89DF381D299B3_CBBFD0205E186790_6031_UN,COCCN1[C@@H]([C@H](CC1=O)C(=O)OCC2=CSC(=N2)C3=NC=CC=C3)C4=NC=C[N]4C,ABVMLWWMNFIFTQ-YJBOKZPZSA-N
+20CEE063F22ACB46_F7E02C60C405A6FD_6041_UN,O=[N](=O)C1=C(C=CC(=C1)NCCC2=CN=NC=C2)C#N,XCJVDALHQJZBHE-UHFFFAOYSA-N
+23E69153D8AE9834_F4FF706950C3D35B_6031_UN,O(C(=O)C2=CN=C1SC=CN1C2=O)CC3=CC4=C(C=C3)C=CC(=C4)CC#N,NFGMQBYOEVZBSA-UHFFFAOYSA-N
+279E7F2F6CB17F53_8CD36412C121BE69_6038_UN,N(C1=CC=C(C=C1)N2CCOC2=O)C(=O)C3=C(C=CC(=C3)C4CC4)F,HHNBSJGDKGIFSU-UHFFFAOYSA-N
+285EE9455D913259_7F56A7984E36D0B1_6005_UN,OC(=O)C1=C(C=CC=C1)C2=C(C=CC(=C2)C3(CC3)C#N)F,IRKULHAIESKXFE-UHFFFAOYSA-N
+2992B57425DCAE13_FDDB519D87126A35_6041_UN,O=[N](=O)C1=C(C=CC(=C1)NCC3=C[N]2C=NC=C2C=C3)C#N,GSVDNZUYVATYCJ-UHFFFAOYSA-N
+2A1B05812D493853_443214A5DCD3AB99_6041_UN,O=[N](=O)C1=CC2=C(C=C1)[NH]C(=N2)N[C@@H]3C[C@@H](C3)CC#N,LQSRCFJYYVTQIP-DTORHVGOSA-N
+2B071184B6EC781D_9EE385FA876DF960_6041_UN,FC2=C1C(=N[NH]C1=CC(=C2)C#N)N[C@@H]4C3=C(C(=C(C)C=C3)C)OCC4,DZMUHGOFMXXTTQ-HNNXBMFYSA-N
+2C3FD3325AB90FDF_3CF9EE747645B3A7_6028_UN,N(C1=CC3=C(C=C1)OC2=C(C=CC=C2)C3=O)[S](C4=NC=C[N]4C5=CC=CC(=C5)OC)(=O)=O,HGHVMVXBPGQWIY-UHFFFAOYSA-N
+2D734E7E710A8E15_5F1BC18F7767F521_6034_UN,O=[N](=O)C1=CC2=C(C=C1)N(C(=O)C=C2Cl)CC3=CC(=N[NH]3)CN,UOPNVMNJGAKMPQ-UHFFFAOYSA-N
+2F1393F1EA3C47B9_845833B248557286_6041_UN,C1(=NC(=CS1)CC#N)NCC2=C([N](N=C2CC)C)OC,ZJOHFLBKSLLDPQ-UHFFFAOYSA-N
+2F8FD5911C3D047F_C0D0F30ADCAED55C_6029_UN,OC(=O)CC1=CC2=C(C=C1)C=C[N]2[S](C3=CC=C(C=C3)N=O)(=O)=O,YIRKKRLWXJXWQT-UHFFFAOYSA-N
+2FC38C8661130FC0_BB96EDED9991202D_6031_UN,COCCN1[C@@H]([C@H](CC1=O)C(=O)OCC2=CN=C(O2)C3=CC=CS3)C4=NC=C[N]4C,NILRFUIMTGZOIR-YOEHRIQHSA-N
+2FFCB4C0F888360F_7B9F71938D02FE19_6004_UN,OC(=O)C1=C(C=C(C(=C1)[N](=O)=O)C2=CC3=C(C=C2)CC4=C3C=CC=C4)F,XWASOSHPRCYIHQ-UHFFFAOYSA-N
+3014D2A65A042A4B_B177C2D52F08CCBD_6041_UN,O=[N](=O)C1=C(C=CN=C1NCC2=CC=CC(=C2)CC)C#N,MKWXLSNPNHVIEK-UHFFFAOYSA-N
+3154A6FCE1186C79_A069A97DEDC68A1F_6038_UN,N(C1=CC=C(C=C1)N=NC2=CC=CC=C2)C(=O)[CH]4C[C]3(C[CH](C3)C#N)C4,RYXPNBKPWXJHLA-UHFFFAOYSA-N
+31E07372BBF0877B_5A72A43BECC4431F_6034_UN,NN1CC(=O)C(=C1N)C3=NC2=C(C=CC=C2)N3CCC4=CN=C(C=C4)Cl,XWIVJUIRDSSTIW-UHFFFAOYSA-N
+31EAC7214736C47B_5C9F6B7D6A22102B_6041_UN,O=[N](=O)C1=CC2=C(C=C1)[NH]C(=N2)N[C@@H]3C[C@H](C3)CC#N,LQSRCFJYYVTQIP-KYZUINATSA-N
+32B14D8735E190FC_A10AF4F28A94CEB5_6038_UN,N(C1=CC(=CC=C1)N2CCOC2=O)C(=O)CC3=CN=C(C=C3)C#N,FHWJDXZSCYTDLS-UHFFFAOYSA-N
+32DB374F8A80647F_775C43AEFB80D6CE_6031_UN,C[N]1N=NN=C1SCC2=C(N3[C@H](SC2)[C@H](N)C3=O)C(=O)OCC5CC4=C(C=CC(=C4)Br)O5,SSAVJJQZOWATTG-MRXJRLSOSA-N
+38011DC593830915_A3CD4D36A024D17B_6038_UN,CN(C)C1=NC(=CC=N1)N2C[C@@H](F)C[C@H]2CNC(=O)CCN=[N]#N,PSAUSGMVFZDMPR-QWRGUYRKSA-N
+3E41A4C1DA1A5830_B652D574509B8219_6041_UN,OC(=O)[C@@H]1CCO[C@H]1C2=CC=C(C=C2)N[C@@H]3C[C@@H](C3)CF,YNODTQVMDNLYCB-KAOXEZKKSA-N
+3F73538639D0C1D2_72AE955FD6860605_6041_DP,OC(=O)C1=C[NH]C2=C1C=CC=C2NC3=C(CNC3)C#N,XRKRPUGJGKXPTO-UHFFFAOYSA-N
+40B048D0F08E4CD7_3A5509FF9C6C7B11_6038_UN,N(C1=CC=C(C=C1)N2CCOC2=O)C(=O)CC3=CC(=CN=C3)C#N,RUWFWQZIVNDGGL-UHFFFAOYSA-N
+4118A8AA97612B8B_072B07EB6BBFD1C6_6041_DP,OC(=O)C1=CC(=C(C=C1)NC2CNC3=C(C2)C=CC=C3)C#N,SSYVZFCRQPSHJM-UHFFFAOYSA-N
+436430A96194285B_7D90DB155B642F44_6029_UN,N(C1=CC2=C(C=C1)COC2=O)[S](C3=CC4=C(C=C3)C=C(I)[NH]4)(=O)=O,MGSQBOZARRZDJI-UHFFFAOYSA-N
+45E038615707D273_B5A25183F2B88E70_6034_UN,O=[N](=O)C1=CC2=C(C=C1)C(=O)N(C=C2Br)CC3=CC(=N[NH]3)CN,MIYUYBAVNOGUJT-UHFFFAOYSA-N
+470037CE591D77B7_6222A5FE44317105_6038_UN,N(C1=CC=C(C=C1)SC#N)C(=O)C2=CC=CN3C2=NCC3,QCOFFXCUIOWTIX-UHFFFAOYSA-N
+48084CE348E80BA3_5C2832883B50F006_6028_UN,N(C1=CC2=C(C=C1)CCC2=O)[S](C3=C(C)C=CC(=C3)Br)(=O)=O,LMIJDXWJQZEXAO-UHFFFAOYSA-N
+48770712626CC3A6_EE0EE57997494ACA_6038_UN,N(C1=CC2=C(C=C1)OCCC2=O)C(=O)C3=C(C=CC=C3)SCC=C,DLCPZHIBLATQMN-UHFFFAOYSA-N
+48A96C9708B2670E_4FDE6A1705B79178_6041_UN,OC(=O)CC1=C[NH]C2=C1C=CC(=C2)N[C@@H]3C4=C(CCC3)C=CC(=C4)F,OVNXMNOVODNJLM-SFHVURJKSA-N
+48A96C9708B2670E_E83BD731F4595BF1_6041_UN,OC(=O)CC1=C[NH]C2=C1C=CC(=C2)N[C@@H]3C4=C(CCC3)C=CC(=C4)F,OVNXMNOVODNJLM-SFHVURJKSA-N
+4B168B44946D62F2_887C120536281790_6029_UN,O=[N](=O)C1=CC=N[N]1[S](C2=CC=NC3=C2C=C[N]3COCC[Si](C)(C)C)(=O)=O,GQKBEAQDCOLITA-UHFFFAOYSA-N
+4C28255679370565_CAC078706F423899_6031_UN,COCCN1[C@@H]([C@H](CC1=O)C(=O)OCC2=NOC(=C2)C3=CC=CO3)C4=C([N](N=C4)C)C,ZBFWUNBWHAIPAZ-YWZLYKJASA-N
+4C51BBC52EFE5A70_A7F947CB8C15311D_6005_UN,O=[N](=O)C1=C(C(=CC=C1)C2=CC3=C(C=C2)NC(=O)CC3)CBr,RZNZPZIKCIZLGV-UHFFFAOYSA-N
+4D0FC19B9C006D5F_011EEE591788151B_6041_UN,C[Si](C)(C)C1=C(N=C(C(=C1)C(=O)O)NCC3ON=C(C2=CC(=C(C)C=C2)C)C3)F,PVKVWOZSJKWAON-UHFFFAOYSA-N
+4D7A94D4B46A8102_2F84C5B72C9F3475_6029_UN,N(C1=CC2=C(C=C1)CCCC2=O)[S](C3=CC=CC(=C3Cl)CBr)(=O)=O,DQEOJUQKWVLBGW-UHFFFAOYSA-N
+4DA79CD6B717EEB2_814C26A5DFE87FFB_6041_UN,COC1=C(N=CC(=C1)NCC[N]2C=CN=C2C(C)C)C#N,LPERXVZDOICHNQ-UHFFFAOYSA-N
+53F1FB80CEC56DBE_40FC834579F9E7C3_6041_UN,O=[N](=O)C2=C(C=C1OCOC1=C2)NC3(CCCCCCC3)C#N,WNRLAHWAGVAMTI-UHFFFAOYSA-N
+5578E6921834AA88_157DBC78B2C5F6B0_6029_UN,O=[N](=O)C1=CC2=C(C=C1)C=C[N]2[S](C4=C[N](CC3=CC=C(OC)C=C3)N=C4)(=O)=O,DEMJMEIUDVRLOT-UHFFFAOYSA-N
+599AA160AC4A3DC9_B5A44A8F02380EDD_6041_UN,OC(=O)C1=CC(=CC(=C1)NC2=CC3=C(C=C2)CCC3=O)[S](=O)(=O)F,SJPHDTBTODARNY-UHFFFAOYSA-N
+662D80379FFDDFB8_853CC4003D45CAD1_6038_UN,C[Si](C)(C)C[N]2C=C(NC(=O)C1=CC=C(CN=[N]#N)O1)C=N2,BVNLWYPDLVUDNL-UHFFFAOYSA-N
+67C7884ED8C73818_24B3AC9C4C60B15B_6041_UN,O=[N](=O)C1=CC2=C(C=C1)C(=N[NH]2)NC3=CC=CC(=C3C)C#N,KOGORIPAECIABZ-UHFFFAOYSA-N
+69A1D271AEF9E0F9_47C7E88B487C598A_6041_UN,O=[N](=O)C2=C1C=CN=C(C1=CC=C2)N[C@@H]3C[C@H](C3)CC#N,OLNNYQOWKFWEGK-XYPYZODXSA-N
+6AC9F73FBE87679E_6950CB59A6A9F75C_6041_UN,OC(=O)C1=C[NH]C2=C1C=C(C=C2)NC3=C(CCC3)C#N,AYNWLZXANREWID-UHFFFAOYSA-N
+6C1335352994AA48_38A6DAAD1F29F294_6029_UN,OC(=O)C1=CC2=C(C=C1)C=C[N]2[S](C3=NC=CC4=CC=CC(=C34)OC)(=O)=O,ONQARAMFWDKXGN-UHFFFAOYSA-N
+6EEBA892C4E79C80_8FE492C29CA125B3_6034_UN,O=C1N(C(=S)NN=C1C2=CC3=C(C=C2)OCCO3)CC4=C(N=CC(=C4)C#N)Cl,DHPXAEFSWPEZPY-UHFFFAOYSA-N
+6F5CDC6CBF6AB844_16C8EA457251F245_6029_UN,OC(=O)C1=CC2=C(C=C1)C=C[N]2[S](C3=CC4=C(C=C3)C=NC=C4I)(=O)=O,PYBUZOAGVGMNRE-UHFFFAOYSA-N
+75C34C1BEDAB86D8_8CFBD9178C9CB1AA_6041_UN,O=[N](=O)C1=C(C=CC(=C1)NC2=CC3=C(C=C2)C(=O)CCC3)C#N,MUQSOZUWNZQNRO-UHFFFAOYSA-N
+7602CFE46BDDCBA7_F8F367329A51EACF_6038_UN,O([C@@H]2CC1(CCC1)OC3=C2C=C(C=C3)F)C(C5=CC4=CC=CC(=C4OC5)OC)=O,SZRDMRTZRPHXBS-HXUWFJFHSA-N
+76DC6A18C8DEA3AD_15FE2994FA5CF3DC_6041_UN,C[Si](C)(C)CCOC[N]1C=CC2=C1N=CC=C2NCC3=NNC(N3C)=O,VNLHKQATTBYTFM-UHFFFAOYSA-N
+775D9C04981DFA07_3EF0E540F67B3C40_6005_UN,O=[N](=O)C2=C(C=C1OCOC1=C2)C3=C(OC)C=C(C=C3)F,IYCMWIVLQJLUJI-UHFFFAOYSA-N
+7883C4338AAD16E8_E61AFC1E7B7FEE6D_6026_UN,[S](=O)(=O)(C1=C[NH]C2=C1C=CC(=C2)Br)NCC3=CC=CC(=C3)C(C)=O,KWIPLXAVDABUNS-UHFFFAOYSA-N
+78846A7EF8E8C3C1_F029789EE57E0577_6029_UN,N(C1=CC2=C(C=C1)OCCC2=O)[S](C3=CC=CC(=C3CBr)F)(=O)=O,MYIDUHVOFMBEGF-UHFFFAOYSA-N
+79FA5E725F3E34EB_2D161D770F34DB0C_6029_UN,N(C1=CC2=C(C=C1)COC2=O)[S](C3=CC=CC(=C3C)CCl)(=O)=O,FOUHZLKQYHGJQC-UHFFFAOYSA-N
+7AE5C687F5C4C964_1CF72C42CEDDBF00_6041_UN,O=[N](=O)C1=C(C=CN=C1NC2=C(OCC)N=CC=C2)C#N,OCGGHUOIALRIGX-UHFFFAOYSA-N
+7C8B45FDFB8ACB26_29D35697CD081501_6041_UN,O=[N](=O)C1=NC=CC(=C1)NC2=CC3=C(C=C2)CCN3CC#N,HRKVZEAKTBEQSH-UHFFFAOYSA-N
+7D1D6FB90B3D093D_4CE0D62128EF772E_6041_UN,O=[N](=O)C1=C(C=CC(=C1)NC2CCCC3=C2C=CC=N3)C#N,IHGPGSZZFHOSRU-UHFFFAOYSA-N
+7D1D6FB90B3D093D_ACB8707FE5C7E449_6041_UN,O=[N](=O)C1=C(C=CC(=C1)NC2CCCC3=C2C=CC=N3)C#N,IHGPGSZZFHOSRU-UHFFFAOYSA-N
+7FF669A6A1791999_2121262C4BB0CA1A_6034_UN,BrC1=CC(=CC=C1)CN2C=CC(=O)N(C2=O)CC3=CC(=N[NH]3)CN,KQSDZFFMQWSPAL-UHFFFAOYSA-N
+8011A6DF2284140E_F7BE4820E41DB661_6038_UN,N(C1=CC=C(C=C1)N2CCOC2=O)C(=O)C4=C3C=CC=CC3=CC(=C4)C#N,NIVZXKGJCOSDLN-UHFFFAOYSA-N
+8032547C9A8F18C0_52F7B3D2B54DB69A_6031_UN,C[N]1N=NN=C1SCC2=C(N3[C@H](SC2)[C@H](N)C3=O)C(=O)OCC4=C(C=C(C=C4)Br)N5CCOCC5,WOFKIEMZHNENBH-VQIMIIECSA-N
+8039A34D9FD6774C_7A7078AB624DB779_6041_UN,OC(=O)C1=CC=C([NH]1)NC2CC3=C(C2)C=CC(=C3)C#N,HZEIKIAWLOUYPT-UHFFFAOYSA-N
+8A1D99FFC8CDF672_DDE3319D05C38C9E_6004_UN,O=[N](=O)C1=C(C(=CC(=C1)C2=CC3=C(C=C2)NC(=O)CC3)F)C#N,FSBLDXYYLRWWKR-UHFFFAOYSA-N
+8DAF18CD569A0354_BF12F5EA1EA8D049_6041_UN,OC(=O)C2=C(C=C1OCOC1=C2)NC3=C(CC(C)(C)CC3)C#N,SJYHFTKEIMPROL-UHFFFAOYSA-N
+8F5E79FFFF973445_16EAE81433CE5F60_6029_UN,FC1=CC=C(C=C1)C3=CSC(=C2N=NC=N2)N3[S](C4=C[N](CCC(N(C)C)=O)N=C4)(=O)=O,RCOVVYBBENMNIL-UHFFFAOYSA-N
+8FBF1DE51F098F5F_BF9D1870DA83BEAD_6041_DP,OC(=O)C1=C[NH]C2=C1C=C(C=C2)NC3=C(CNC3)C#N,BMLUGVHXBDEYBS-UHFFFAOYSA-N
+9045AB532D137F7B_CFA440EF4E5750DA_6038_UN,CC1=CC(=C(C=C1)NC(C2=C(N=CC(=C2)COC)OC)=O)[N](=O)=O,CSDPYHPDYJFDFN-UHFFFAOYSA-N
+91F3D87C2521FAE4_60CEB18ABBEEF134_6034_UN,NCC1=CSC(=O)N1CC3=CC2=C(C=N[N]2C=C3)C#N,ZSRQXYHWJCZGKV-UHFFFAOYSA-N
+954F81CDE1BC7E24_2196F74BF7787ADA_6029_UN,N([C@]1(C[C@H](C1)C(=O)O)C(=O)O)[S](C2=CC3=C([N]2C)C(N(CC3)COCC[Si](C)(C)C)=O)(=O)=O,JTUICOWCPWWXRZ-LDTOLXSISA-N
+9A49EB1B27717518_B69ADE4475F69093_6029_UN,N(C1=CC2=C(C=C1)CCCC2=O)[S](C3=CC=CC(=C3F)CCl)(=O)=O,OIBVSHKJZZNCNM-UHFFFAOYSA-N
+9A8A47CA1FD160A3_5F6A9753FE8DE238_6041_UN,O=[N](=O)C2=C1C=CN=C(C1=CC=C2)N[C@@H]3C[C@@H](C3)CC#N,OLNNYQOWKFWEGK-PHIMTYICSA-N
+9A92126B1502BFDE_A4634676AAAC4FF4_6041_UN,OC(=O)C1=C[NH]C2=C1C=CC=C2NC3=C(CCC3)C#N,CEDNWFCVWQBZPN-UHFFFAOYSA-N
+A0581731A76639DE_1EE42D30DC7F8314_6029_DP,OC(=O)C2=CC1=C(C=CC=C1)[N]2[S](C3=CC4=C(C=C3)[NH]C=C4I)(=O)=O,DSJKNSLHSSNIPT-UHFFFAOYSA-N
+A0AFA2ECB980B898_E1A34BF872302798_6034_UN,NC(=O)N1CCC(=CC1)C2=CN(C3=C2C=CC=C3)CCF,WCOZLMCDXHSMDC-UHFFFAOYSA-N
+A122D67AEEF38582_7FB7A91D4FBB4C75_6041_DP,CC1(C)CCCC2=C1N=C(C(=C2)C#N)NCC(=C3CNC3)F,XQTTXUJYLJPSPT-UHFFFAOYSA-N
+A1BFCF9168E27CE2_330D4D63949B9F3F_6038_UN,N(C1=CC(=CC=C1)N2CCOC2=O)C(=O)CC3=CC(=CN=C3)C#N,MVIFWLWCRIPJFY-UHFFFAOYSA-N
+A2FE46C424CEDBEB_BB5987BAE25F1566_6038_UN,N(C1=CC=C(C=C1)OCC#N)C(=O)CC2=CSC3=NCCN23,VYEJIMNALFPVHG-UHFFFAOYSA-N
+A4909E1850CC0B35_D87A350A43D79E0F_6031_UN,C[N]1N=NN=C1SCC2=C(N3[C@H](SC2)[C@H](N)C3=O)C(=O)OCC5CCC4(CCOCC4)CN5,ZOPXGTPQJXTRKH-DTLKIFBZSA-N
+A6D46DEA369F26ED_2B3E2C70A31502CF_6041_UN,O=[N](=O)C2=C1N=CN=C(C1=CC=C2)NC3=CC(=CC(=C3)F)C#N,LPQMCHDNZCXWKT-UHFFFAOYSA-N
+A797A968AC0E184C_BFE684C7B86A6AA3_6029_UN,O=[N](=O)C1=CC2=C(C=C1)C=C[N]2[S](C3=CC(=NC4=C3C=CC=C4)OC)(=O)=O,LKMRQWRVAPJYPR-UHFFFAOYSA-N
+A978884A970CD0C1_B32C422B3FA5AACB_6028_UN,N(C1=CC2=C(C=C1)OCCC2=O)[S](C3=C(C)C=CC(=C3)F)(=O)=O,WJHFDEFAISARKE-UHFFFAOYSA-N
+A9A892524A88225E_538D0CAE42616944_6041_UN,O=[N](=O)C1=C(C(=CC(=C1)NC2=CC3=C(C=C2)C(=O)CCC3)F)C#N,UDMRBXNJAIBODZ-UHFFFAOYSA-N
+AACACF436E61A76D_B36771C23FA1BF5D_6031_UN,O(C(=O)C1CC[S](=O)(=O)C12CCC2)CC[C@H]4[C@H]3C[C@H](C3(C)C)CC4,XDWAKVXCCRYYQO-NZPFSMCRSA-N
+AB8206445CEA88AB_24E4DE436EE1AC3C_6038_UN,S(C1=CC(=CC=C1)C#N)C(=O)C2=CC=CN3C2=NCC3,UEBCLGAJGKNKQY-UHFFFAOYSA-N
+AC6474A02EC263D0_C62770931E96EAEF_6031_UN,C[N]1N=NN=C1SCC2=C(N3[C@H](SC2)[C@H](N)C3=O)C(=O)OCCN5CCN(C4=C(N)C=C(C=C4)Cl)CC5,JYVWNGGVRKKEGZ-YLJYHZDGSA-N
+AD77A276912CF40F_EC4E2283FAD2ACF2_6041_UN,OC(=O)CSCC1=C(C=C(C=C1)NC2=C3C(=CC=C2)CCCO3)F,FZVKQXWQFVYLPM-UHFFFAOYSA-N
+ADDA96A7C0493B39_3ECFADE4AAB80AB6_6038_UN,N(C1=C(C=CC=C1)N2CCOC2=O)C(=O)C3=C(C=CC(=C3)C4CC4)F,LTXOGNNNIPFZKD-UHFFFAOYSA-N
+AE4AD3C885EAC0B2_13C77504F4EF20D0_6041_UN,O=[N](=O)C1=CC2=C(C=C1)C(=N[NH]2)NC3=CC(=CC(=C3)F)C#N,BSNWLXYLRCFCKU-UHFFFAOYSA-N
+AE58D54AF330EF7D_1CC2AB0E2EFAA1AE_6004_UN,O=[N](=O)C1=C(C(=CC=C1)C2=CC3=C(C=C2)NC(=O)CC3)CCl,DTWHOTGQGJDFNZ-UHFFFAOYSA-N
+B78CD4631702375F_91BBB14F622B819D_6004_UN,OC(=O)C1=C(C(=CC(=C1)[N](=O)=O)C2=CC3=C(C=C2)CC4=C3C=CC=C4)F,CAPBKNCNODCHDQ-UHFFFAOYSA-N
+B976D44E77D931B0_D9C331ED575E9BFA_6031_UN,COCCN1[C@@H]([C@H](CC1=O)C(=O)OCC2=CSC(=N2)C3=CC=C(OC)C=C3)C4=NC=C[N]4C,JJTOFWZHLHDJFY-ICSRJNTNSA-N
+B992809384C5ADDC_3062099B5B9947BD_6029_UN,N(C1=CC2=C(C=C1)COC2=O)[S](C3=CC=CC(=C3C)CBr)(=O)=O,UUJJJSBTJITEFL-UHFFFAOYSA-N
+BD3CBFF3C2F13FF6_A7471709FEFF638E_6004_UN,O=[N](=O)C1=C(C(=CC(=C1)C2=CC3=C(C=C2)NC(=O)CC3)Cl)C#N,UMJWWRBQUSICKH-UHFFFAOYSA-N
+BF7049838086C9AC_2184FC394AE37B84_6034_DP,NCCN1C=C(C#N)C(=O)N(C1=O)CC2=CSC(=N2)C3=NC=CC=C3,FTMGKBAVWKQOBX-UHFFFAOYSA-N
+C0937372E39CBC59_2003E12B709DE464_6031_DP,O(C(=O)CC1=C[NH]C2=C1C(=CC=C2)Br)CC3=CSC(=N3)CN,WOBZTZFGCTULHD-UHFFFAOYSA-N
+C1B2623B9B17DA39_D927C6C40C0655EA_6031_UN,COCCN1[C@@H]([C@H](CC1=O)C(=O)OCC2=CN=C(O2)C3=CC=CO3)C4=C([N](N=C4)C)C,RKSUWSLTTXABDT-KXBFYZLASA-N
+C472FDED6B9C3AB5_DE44123C033DD51E_6039_UN,CN(C)C(=O)COCC1=CSC(=N1)C2=CC3=C(C=C2)OCO3,CGDJZNJKICFTOY-UHFFFAOYSA-N
+C48FA597072CF4BB_538A381B263BB8E6_6005_UN,OC(=O)C1=CC(=CC=C1)C2=C(C=CC(=C2)C3(CC3)C#N)F,NGWVRPSKBKZCGP-UHFFFAOYSA-N
+C4EE34AFB65E4C0F_8181653990C09A8F_6003_UN,OC(=O)C1CCCC2=C1C=CC=C2OC3=CC=C(C=C3C(C)=O)[S](=O)(=O)Cl,YVUYSPICTXMJJP-UHFFFAOYSA-N
+C583155BAEA4461F_A511704BE8A62B6E_6041_UN,O=[N](=O)C2=C(C=C1OCCOC1=C2)NC3=C(C=CC=C3)SCCC#N,PYRUVVSSOVHBPG-UHFFFAOYSA-N
+C70E5B91B1E01C56_9CEADC1F00866726_6031_UN,O(C(=O)CC1=CSC(=N1)C2=CC3=C(C=C2)OCO3)CC4C(=C4C)[Si](C)(C)C,OIMPBGIKENSAJO-UHFFFAOYSA-N
+C9AED82C9DDBFDCD_93FFC127A4469878_6034_DP,NCCN1C=C(C#N)C(=O)N(C1=O)CC2=CSC(=N2)C3=CC=NC=C3,ORGZBHUPQLUVDI-UHFFFAOYSA-N
+CCFC142582B95A61_95BF91A8A1084E72_6029_UN,FC1=CC=C(C=C1)C3=CSC(=C2N=NC=N2)N3[S](C4=CC(=C(C(C(OC)=O)=O)C=C4OC)OC)(=O)=O,FLASKJHRJBWCBX-UHFFFAOYSA-N
+CE6185B293D90C93_22FE290F2B7F1868_6041_UN,OC(=O)C3=CC1=C(C(=CC=C1)NC2=CC=C(C=C2)SC#N)OC3,VDWAGWIOQPUDKZ-UHFFFAOYSA-N
+D191AB8726D396AB_079434DDEB715A43_6041_UN,O=[N](=O)C1=CC=C(S1)NC2=CC3=C(C=C2)CCN3CC#N,QZMNELOSMZJJOC-UHFFFAOYSA-N
+D191AB8726D396AB_32215419C74D1B8B_6041_UN,O=[N](=O)C1=CC=C(S1)NC2=CC3=C(C=C2)CCN3CC#N,QZMNELOSMZJJOC-UHFFFAOYSA-N
+D191AB8726D396AB_DEC0E7A2BAAA8CCD_6041_UN,O=[N](=O)C1=CC=C(S1)NC2=CC3=C(C=C2)CCN3CC#N,QZMNELOSMZJJOC-UHFFFAOYSA-N
+D1DB04E05A6D6B26_9C691AEACD4E9379_6041_UN,O=[N](=O)C1=C(C=CC=C1NCCC2=CC3=C(C=C2)OCC3)C#N,VJWOPRTXAOCTFK-UHFFFAOYSA-N
+D230D3CBE2D97A46_7FD213985CF82052_6041_UN,C1(=C(C=CC=N1)N=C=S)NC2=CC=C(C(=C2C)C#N)C#N,OVSQDVCCMHXHGE-UHFFFAOYSA-N
+D230D3CBE2D97A46_FEBDA645F4C052EE_6041_UN,C1(=C(C=CC=N1)N=C=S)NC2=CC=C(C(=C2C)C#N)C#N,OVSQDVCCMHXHGE-UHFFFAOYSA-N
+D336A9571AACDF46_8EF3E2B1366941AF_6041_UN,OC(=O)C1(CCCCCC1)C2=CC=C(C=C2)N[C@@H](C)CF,KQFYKGURLVKROR-ZDUSSCGKSA-N
+D5090421D5CE9FC9_A852B06E82632A9B_6038_UN,N(C1=CC=C(C=C1)N2CCOC2=O)C(=O)CC3=CN=C(C=C3)C#N,SVJLXOCQPYEDJJ-UHFFFAOYSA-N
+D5D378882D138FC8_BD38B2F43A975D35_6038_UN,CO[C@H]1[C@H](CN(C1)C2=NC(=NC=C2)N)NC(C3=CSC(=N3)C4=CC=C(C)C=C4)=O,ZNXKCZCCEGQRFN-GOEBONIOSA-N
+D602224ACC5125FE_FC91652AF6DADA9D_6041_UN,OC(=O)C1=C(C(=CC=C1)NC2=CC(=CC=C2)C3CC3)F,NJWYZXHQPMDHRU-UHFFFAOYSA-N
+D621AA33424EF85C_1D393BDB4E225DBF_6038_UN,N(C1=CC=C(C=C1)N2C(NNC2=O)=O)C(=O)C3=C(CCC3)C#N,QAKCXEQJOCFQDN-UHFFFAOYSA-N
+D6942A15B921F61B_D8515A3C7DCCE2FF_6038_UN,CN(C)C4=NC=C(CNC([C@H]3CC[C@@H](C[N]1C=NC2=C(N)N=CN=C12)O3)=O)[N]4C,AEYSZSIHTZQNTI-QWHCGFSZSA-N
+D6C345FC8A2788BE_9CA4900DB2E641F3_6041_UN,OC(=O)C1=C[NH]C2=C1C(=CC=C2)NC3=C(CCC3)C#N,GCULHHNOFWNKIE-UHFFFAOYSA-N
+D6C345FC8A2788BE_B95D6BC1871EF929_6041_UN,OC(=O)C1=C[NH]C2=C1C(=CC=C2)NC3=C(CCC3)C#N,GCULHHNOFWNKIE-UHFFFAOYSA-N
+D7C842E1E0D6BF47_C8936BB8E22E10A1_6004_UN,O=[N](=O)C1=CC(=CC(=C1)C2=CC3=C(C=C2)OCC3)C(=O)CC#N,BVIJDTFXFSTGBN-UHFFFAOYSA-N
+D8E37D90F2A5D2DE_698DE1F4C7CCDF8A_6041_UN,OC(=O)CC1=C[NH]C2=C1C=CC=C2N[C@H]3C4=C(CCC3)C=CC(=C4)F,WHBKCSFKQNGVDS-QGZVFWFLSA-N
+D92633FF85D24950_18BEC8071312ACA6_6041_UN,O=[N](=O)C2=C(C=C1OCOC1=C2)NC3=CC=CC(=C3C)C#N,CSVJOTDBNYUEJG-UHFFFAOYSA-N
+DCAE48DE4609FEB5_0EB5D4176A923404_6031_UN,C[N]1N=NN=C1SCC2=C(N3[C@H](SC2)[C@H](N)C3=O)C(=O)OCC4CCNC45CCOCC5,RMJUQNLYCORGBE-LLQOJDTPSA-N
+DDA71FC330C595E7_925A7A0B97A3A37C_6031_UN,C[N]1N=NN=C1SCC2=C(N3[C@H](SC2)[C@H](N)C3=O)C(=O)OCC4CCCN(C4)C5=NC=NC(=C5)Cl,LHBAQRLYROKGLV-CNLMCJLYSA-N
+E2543AC786333B47_B88A89E141ED0E19_6034_DP,NCC2=CC1=C(C=CC=C1)N(C2=O)CC(=C3CNC3)F,VKWGWJNEBLOZOA-UHFFFAOYSA-N
+E25A8F77DCA00B0B_95D21B9325E9EF07_6031_UN,CCN1[C@@H]([C@H](CCC1=O)C(=O)OCC2=CSC(=N2)C3=CC=C(OC)C=C3)C4=NC=C[N]4C,UVICTIRTLKCPGS-ICSRJNTNSA-N
+E25AA9AF0FC87DF7_6D6092DCE433E59F_6041_UN,O=[N](=O)C1=C(C=C(S1)C#N)NC2=CC3=C(C=C2)CCC3,RJAYVQFKKYITRM-UHFFFAOYSA-N
+E32DED41C9E972B1_C07238DF0887A69F_6041_UN,O=[N](=O)C1=CC2=C(C=C1)C(=N[NH]2)NCCOCC3=CC=CC(=C3)OC,JXJXZBSRQJAWRK-UHFFFAOYSA-N
+E33CE5B2BD1409CE_EA628659CECE6C5C_6038_UN,N(C=C2CC1=C(C=CC=C1)C2=O)C(=O)C3=C(C=CC(=C3)C4CC4)F,FCWKUMYIHBUZIL-UHFFFAOYSA-N
+E84B9BC54156CAEA_2224D67C25B1A201_6041_UN,CCOC1=CC(=C(C=C1)NC2=CC3=C(C=C2)CCC3=O)[N](=O)=O,ORZZGCWIOMOLND-UHFFFAOYSA-N
+EBD995B08FABD2A8_2F5967F1EF1B69C9_6041_UN,O=[N](=O)C1=CC2=C(C=C1)N=CN=C2NC3=CC=CC(=C3C)C#N,IQCUJMARYKXVKW-UHFFFAOYSA-N
+ED72C6F17CD05E3B_8DF6A88AFE32369B_6041_UN,OC(=O)C3=CC1=C(C(=CC=C1)NC2=CC(=CC(=C2)F)C#N)OC3,APIFGNMYBIJNAC-UHFFFAOYSA-N
+F054E6D1DAAC2DEE_F8176CAF73C87293_6034_DP,NCCN1C=C(C#N)C(=O)N(C1=O)CC2=NC=C(O2)C3=CC(=CC=C3)Cl,MFZBXLJMGYJRFR-UHFFFAOYSA-N
+F079D53CDA1FC231_EF9947FCDDAD2514_6038_UN,CC[C@H](NC([C@@H]1C[C@H]1COC)=O)C(=O)OC2CCCCC2,KDYUSMZAROMQDM-YUTCNCBUSA-N
+F1D9D2EABA9A3B23_666AC1174F6E95E9_6028_UN,N(C1=CC2=C(C=C1)OCCC2=O)[S](C3=C(C)C=CC(=C3)Br)(=O)=O,YSYFJMNUGXRRTO-UHFFFAOYSA-N
+F2A4211BC7D1F99A_CDA5DDB4D307CB8E_6034_DP,NCCN1C=C(C#N)C(=O)N(C1=O)CC2=NC=C(O2)C3=CC=C(C=C3)Cl,KYVWDXWBVACHBX-UHFFFAOYSA-N
+F4CE8B5AFD69F955_C46E9A7D0127763C_6029_UN,N(C1=CC3=C(C=C1)OC2=C(C=CC=C2)C3=O)[S](C4=CC=CC5=CC=NC(=C45)C)(=O)=O,ZZXNQKMOEXGEEI-UHFFFAOYSA-N
+F721C3F09D89A25B_7B1719F6DCB1016D_6041_UN,OC(=O)C2=C1OCCCC1=C(C=C2)NC3=CC=C(C=C3)SC#N,ONNPMVFAHBEMFI-UHFFFAOYSA-N
+F7D32FB0B39D1759_21C42CB8B30A6208_6041_UN,OC(=O)C1(CCCCC1)C2=CC=C(C=C2)N[C@@H](C)CF,SXMGWFFBPLSGSH-LBPRGKRZSA-N
+F7D32FB0B39D1759_46E026318D2EBBDE_6041_UN,OC(=O)C1(CCCCC1)C2=CC=C(C=C2)N[C@@H](C)CF,SXMGWFFBPLSGSH-LBPRGKRZSA-N
+F860D7F9DE81AA91_166A0AE4DDE90223_6031_UN,NC1=C2C(=CC=C1)[N](C=C2)CC(=O)OCC3=CC=CC(=N3)CN,AAHJYHYITUOREI-UHFFFAOYSA-N
+FB2CEFF5C4082D0F_D597F3C22B974972_6029_UN,O=[N](=O)C1=CC2=C(C=C1)[N](C=C2CC#N)[S](C3=CC=NC(=N3)C(OC)=O)(=O)=O,PRXFVHYBOYPICZ-UHFFFAOYSA-N
+FB58E8358C4CCDD0_5389C979E6B6E9A0_6041_UN,O=[N](=O)C1=C(C=CN=C1NCC2=CC=CC3=C2C=N[N]3C)C#N,AEZVCTSNZWYDKL-UHFFFAOYSA-N
+FBAE4660D94B63DD_F61EE9B94DE3D70F_6038_UN,N(C1=CC=C(C=C1)SC#N)C(=O)C3=CN2C(=NCC2)C=C3,WLKJQVFRIVKNGN-UHFFFAOYSA-N
+FBD6E41D39DF78CC_EA48A0E0C670BD58_6041_DP,CN(CC1CNC1)C2=NC=C(N=C2)NC3=C(CNC3)C#N,RWDZTRAXAIENRM-UHFFFAOYSA-N
+FBE5363D497CDFAF_1DE14F7B9C96B84E_6029_UN,O=[N](=O)C1=CC2=C(C=C1)C=C[N]2[S](C4=CC3=CC=CC(=C3N=C4)OC)(=O)=O,ONYSMEMGHWOLAE-UHFFFAOYSA-N
+FC81385D8F506CA8_F6CA35F6842DE2E9_6041_UN,O=[N](=O)C1=C(C=CN=C1NCC2=CSC(=C2C)C)C#N,ZDPWVFIJRQKCDH-UHFFFAOYSA-N
+FCB9DF7E4418F8B2_B50D433EEBF1F858_6041_UN,O=[N](=O)C1=CC(=CC(=C1)NC2=C3C(=CC=C2)CCCO3)C(=O)CC#N,YUTCGFFAJMLGNF-UHFFFAOYSA-N
+FDBC76164E159B3E_88AD76B4EDDB119F_6041_UN,OC(=O)C1=C[NH]C(=C1)NC2CC3=C(C2)C=CC(=C3)C#N,QMJWVRIRKBPFLZ-UHFFFAOYSA-N
+FDCC7C35EA37FAB7_932626BDC585BAB2_6041_UN,O=[N](=O)C2=C(C=C1OCOC1=C2)NC3CC(C3)CC#N,BJUYQIPDYBIPKE-UHFFFAOYSA-N
+FE630C1FAE20D22D_12DE8486C7C87E70_6038_UN,O(C1=C[N](=CC=C1)=O)C(=O)C6=NOC2(CN(C2)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)C6,AXHMVMRUXABJDB-UHFFFAOYSA-N
+FFCF7B1B23364A85_EF0915E3F4AAABC9_6041_UN,OC(=O)CC1=C(C=CC(=C1)NC2=C(CCCC2)C#N)F,CQLRKOGZGDADGL-UHFFFAOYSA-N
+rxn:2:103798:149595,,
+rxn:2:103836:149595,,
+rxn:2:109968:149595,,
+rxn:2:118381:119542,,
+rxn:2:119542:84306,,
+rxn:2:123593:149595,,
+rxn:2:124034:149595,,
+rxn:2:124396:149595,,
+rxn:2:130191:149595,,
+rxn:2:134411:149595,,
+rxn:2:149595:109968,,
+rxn:2:149595:123593,,
+rxn:2:149595:124034,,
+rxn:2:149595:77042,,
+rxn:2:149595:90884,,
+rxn:2:78760:76391,,
+rxn:2:96306:149595,,