Added 396 molecules from epoch 17709 for Q9BY41

Q9BY41_molecules.csv

@@ -32366,3 +32366,399 @@ rxn:3:50430:32416:129999,CC1(C#N)CC(c2cn(CC3C(c4cncc(C(=O)Nc5ccccc5OS(=O)(=O)F)c
 rxn:3:50430:32416:83860,CC1(C#N)CC(c2cn(CC3C(c4cncc(C(=O)Nc5cccc(OS(=O)(=O)F)c5)c4)C3(F)F)nn2)C1,CBOQYFQFOMKNHH-UHFFFAOYSA-N
 rxn:3:50430:32416:84946,CC1(C#N)CC(c2cn(CC3C(c4cncc(C(=O)NCc5ccc(OS(=O)(=O)F)cc5)c4)C3(F)F)nn2)C1,BHGJPBZWZOXUPN-UHFFFAOYSA-N
 rxn:3:50430:32416:92547,CC1(C#N)CC(c2cn(CC3C(c4cncc(C(=O)Nc5ccc(OS(=O)(=O)F)cc5)c4)C3(F)F)nn2)C1,JALMEYXOXMULDY-UHFFFAOYSA-N
+rxn:2:100605:155159,CN1CCC(c2cnc(C3(NC(CC4=NCCO4)c4ccc(S(C)(=O)=O)cc4)CC3)[nH]2)CC1,BBAZJCMTQBTLEB-UHFFFAOYSA-N
+rxn:2:100874:124617,CCC(CC)C(NCC1(OC)CS(=O)(=O)C1)c1ccc(S(C)(=O)=O)cc1,QCKNATKGXIPRKU-UHFFFAOYSA-N
+rxn:2:100901:109782,CCC(C)n1ncc(S(C)(=O)=O)c1NC(c1cc2c(c(C(C)C)c1)OCCCC2)C1CC1,WNSWKUGBIJQFQY-UHFFFAOYSA-N
+rxn:2:100901:91257,CCc1ccc(C(C#CN2CCCCC2)Nc2c(S(C)(=O)=O)cnn2C(C)CC)cc1,FLWZSPLXYJVLJL-UHFFFAOYSA-N
+rxn:2:100996:137294,CCCC1(CCNC(CC)c2ccc(N3CCC(F)CC3)cc2)CS(=O)(=O)C1,WVZDKJBJCQCTRY-UHFFFAOYSA-N
+rxn:2:101443:78954,CC1(c2c(C3CC3)nn(C3CC3)c2NC(C#C[Si](C)(C)C)CCc2ccccc2)CC1,LUUXFGHUUYAZCD-UHFFFAOYSA-N
+rxn:2:101788:105038,CCN1CCN(c2nc(C)c(C(C)Nc3cccc(C4(S(C)(=O)=O)CC4)c3)c(C)n2)CC1,VHWJEZJRCIGABV-UHFFFAOYSA-N
+rxn:2:101788:139867,CCN1CCN(c2nc(C)c(C(C)Nc3ccc(C4(S(C)(=O)=O)CC4)cc3)c(C)n2)CC1,ZDXOGLCWZOZABY-UHFFFAOYSA-N
+rxn:2:101980:166079,CC(NC(C)(C)c1nnc2n1CCCC2)c1ccccc1OC1CS(=O)(=O)CC1N(C)C,LOOLIOXRDOHCIJ-UHFFFAOYSA-N
+rxn:2:102131:130682,CC(C)(C)[C@H]1CC[C@H](NC(c2ccccc2)C2CN3CCC2CC3)CC1,GQRJALIYSNBWME-BZKVGYQJSA-N
+rxn:2:102696:141208,CCC(NC1CCC(S(C)(=O)=O)CC1)c1ccc(N2CC(F)(F)C2)cc1,NONDGGQHXJXPCB-UHFFFAOYSA-N
+rxn:2:102839:141967,CC1(C)C(C[Si](C)(C)C)CC1NC1CC1C1CC1c1ccc2c(c1)OCO2,HRLKAYHCTJEVES-UHFFFAOYSA-N
+rxn:2:103367:140699,CCCC(CS(=O)(=O)F)NCCCC#CC[Si](C)(C)C,KHIWKSJMRYOAKX-UHFFFAOYSA-N
+rxn:2:103458:160422,CS(=O)(=O)c1ccc(N2CCC(NCc3cccc(N4CCS(=O)(=O)CC4)n3)CC2)cc1,WTVWXYLBPBUJDL-UHFFFAOYSA-N
+rxn:2:103548:167512,CC(NCC(F)(F)CN(C)C)c1cn(N2CCN(C)CC2)c(=O)[nH]c1=O,SAVXZJZQLLXTCM-UHFFFAOYSA-N
+rxn:2:103596:159696,CC(C)Oc1ccc(-c2ccc(C(C)Nc3[nH]nc(C4CCCCC4)c3S(C)(=O)=O)c3c2OCO3)cn1,VVEJSZXWODIJBI-UHFFFAOYSA-N
+rxn:2:103728:69201,Cc1c(C2CC2)nn(C2CCCCN2C)c1NC(c1cccc(S(C)(=O)=O)c1)C(C)C,KKNJMTHYVKUASI-UHFFFAOYSA-N
+rxn:2:103974:136177,CC1(C)CC(NC2CC23C2CC4CC(C2)CC3C4)C(C)(C)c2ccccc21,MSCWFUDHVCFEAW-UHFFFAOYSA-N
+rxn:2:104293:166005,CS(=O)(=O)c1cccc(N2CCC(NCCC3CC3c3ccccc3S(=O)(=O)F)CC2)c1,ZNUFKUSKDWAEGQ-UHFFFAOYSA-N
+rxn:2:104524:79791,CSc1ccc(C(CS(C)(=O)=O)NCCCN2CCC(C(C)(F)F)CC2)cc1,FVCZMQPHAJZBJE-UHFFFAOYSA-N
+rxn:2:104695:100996,CCCC1(CCNC(CC)COS(C)(=O)=O)CS(=O)(=O)C1,DPFZTJZOJYKZEL-UHFFFAOYSA-N
+rxn:2:104938:167512,CC(N[C@@H](C(C)C)C(C)(F)F)c1cn(N2CCN(C)CC2)c(=O)[nH]c1=O,YAJFDVHBYCMGCB-PYMCNQPYSA-N
+rxn:2:105075:155634,Cc1cc(NC(c2ccc(S(=O)(=O)C(C)C)cc2)C2CCC2)cc(N2CCN(C)CC2)c1,JVOZRFYDQGHYMP-UHFFFAOYSA-N
+rxn:2:105611:78954,CCCCc1nc(C2CCCC2)n(C)c1NC(C#C[Si](C)(C)C)CCc1ccccc1,DGPXQYUNLVDDJZ-UHFFFAOYSA-N
+rxn:2:106448:130682,CC(C)(C)[C@@H]1CCC[C@H](NC(c2ccccc2)C2CN3CCC2CC3)C1,TXSLQDMCDBSQSV-VNAXIPGXSA-N
+rxn:2:106792:168741,CC(=O)c1ccc(C)c(C2C(CSC(C)NCCC3C(c4ccoc4)C3(F)F)C2(F)F)c1,QNEIBXMAWBVBAG-UHFFFAOYSA-N
+rxn:2:106939:167512,CC(N[C@@H](C)CCC(C)(F)F)c1cn(N2CCN(C)CC2)c(=O)[nH]c1=O,OZGLPKPKKHKKJR-UEWDXFNNSA-N
+rxn:2:106992:103107,CCC(NCCC1(S(C)(=O)=O)CC1)c1cnc(N2CCN(C)CC2)c(C)c1,KMLHBVSRPCPRBP-UHFFFAOYSA-N
+rxn:2:106992:68336,CC(C)Oc1cncc(N2CCC(NCCC3(S(C)(=O)=O)CC3)CC2)c1,PQAGFYBWDNOXGB-UHFFFAOYSA-N
+rxn:2:106992:78589,CC(C)C(CCS(=O)(=O)F)NCCC1(S(C)(=O)=O)CC1,XVYUINDYGPPJHS-UHFFFAOYSA-N
+rxn:2:107304:73911,CCOc1ccc(C(CS(C)(=O)=O)NCC2(N(C)C)CCC(F)(F)CC2)cc1,PPQNTTDDDBLOFZ-UHFFFAOYSA-N
+rxn:2:107512:103498,Cc1ccc(C(CC(C)C)Nc2c(S(C)(=O)=O)cnn2C(C)C)cc1N1CCCCC1,DFQUNGCNIXFQHC-UHFFFAOYSA-N
+rxn:2:107512:120331,CCCCCC(Nc1c(S(C)(=O)=O)cnn1C(C)C)C1=NCCCC1,FLNZUVDMLDDYAG-UHFFFAOYSA-N
+rxn:2:107521:107703,COc1ccc(C(CS(C)(=O)=O)NCC2CN(C)C(C)(C)CN2C)cc1,SWDMTRKJSBIWEI-UHFFFAOYSA-N
+rxn:2:107521:90147,CN1CC(C)(C)N(C)CC1CNC(c1ccc(S(=O)(=O)F)cc1)C1CC1,NLRDZGDUWSHRCW-UHFFFAOYSA-N
+rxn:2:107615:144347,CC1CCCC(C)N1c1nnc(NC2CCC(c3ccc(S(=O)(=O)C(C)C)cc3)C2)s1,WXWQFMXMNQTXAM-UHFFFAOYSA-N
+rxn:2:107774:141967,CC1(C)C(C[Si](C)(C)C)CC1NC1CC2CCN(C3CC3)c3cccc1c32,NESAXRQHLPFCRW-UHFFFAOYSA-N
+rxn:2:108114:78954,CC(C)(C)SC1CCC1n1cc(CNC(C#C[Si](C)(C)C)CCc2ccccc2)nn1,YHGUBEOGQVPESP-UHFFFAOYSA-N
+rxn:2:108190:110443,CC1CCN(c2ccc(C(C)NCc3nc(C4(S(C)(=O)=O)CCC4)no3)cc2)C(C)C1,NVCJNORSXWDZPK-UHFFFAOYSA-N
+rxn:2:108254:153305,CC(NCCC(C(C)C)N(C)C)c1cn(N2CCOCC2)c(=O)[nH]c1=O,DYWTVFHABJYDJX-UHFFFAOYSA-N
+rxn:2:108280:154346,Cc1n[nH]c(C)c1CN1CCCC(CNC(c2cccc(S(C)(=O)=O)c2)C2(C)CC2)C1,XGROSPOTTANDIB-UHFFFAOYSA-N
+rxn:2:108438:130682,CC(C)(C)[C@H]1CC[C@@H](NC(c2ccccc2)C2CN3CCC2CC3)CC1,GQRJALIYSNBWME-OIRDZHBESA-N
+rxn:2:108536:136167,CCc1nc(N2CCC(NC(c3cccc(C)c3)C(CC)S(C)(=O)=O)CC2)nc2c1CCO2,GLDZDLRHJIUECA-UHFFFAOYSA-N
+rxn:2:108590:107703,COc1ccc(C(CS(C)(=O)=O)NCCC2CN(C)CC(C)CN2C)cc1,RISUQFGTSBBZPN-UHFFFAOYSA-N
+rxn:2:108781:107703,COc1ccc(C(CS(C)(=O)=O)NCC2CN(C)C(C)CN2C2CC2)cc1,ZQPHHPPYLZUWOA-UHFFFAOYSA-N
+rxn:2:108918:78954,C[Si](C)(C)C#CC(CCc1ccccc1)NCc1nn(CC2CCC2)c2c1C1CC1C2,CUXMGDFFPJOCFW-UHFFFAOYSA-N
+rxn:2:109148:78589,CC1CCN(c2ccc(CCCNC(CCS(=O)(=O)F)C(C)C)cc2)CC1,PHGOGXYMMJMTLP-UHFFFAOYSA-N
+rxn:2:109395:85874,CN1CCN(Cc2ccc(C(Nc3nnc(C4(S(C)(=O)=O)CC4)s3)C3CCCC3)cc2)CC1,IYYUMWWLHKBFQT-UHFFFAOYSA-N
+rxn:2:109467:122080,CC(CCS(=O)(=O)F)NCC1(N(C)C2CC2)CN2CCC1CC2,TWWUMRJGQLKVRK-UHFFFAOYSA-N
+rxn:2:109655:154346,CC1(C(NC2CCN(c3cc(N4CCC4)ncn3)CC2)c2cccc(S(C)(=O)=O)c2)CC1,YRHGINKNGRJYQL-UHFFFAOYSA-N
+rxn:2:109707:107703,COc1ccc(C(CS(C)(=O)=O)NCC(CC2CC(F)(F)C2)OC)cc1,ABRRNTCPLKRVPB-UHFFFAOYSA-N
+rxn:2:109890:113959,CC1CC(C)CN(c2ccc(C(C)NC3CCC[Si](C)(C)CC3)cc2)C1,DOEWQKPFADESAB-UHFFFAOYSA-N
+rxn:2:109970:134766,CSc1nnc(C(NCc2cccc(N3CCS(=O)(=O)CC3)c2)C(C)(C)C)n1C1CC1,KADJQTQTKBLWBW-UHFFFAOYSA-N
+rxn:2:110003:78589,CC(C)C(CCS(=O)(=O)F)Nc1ccc(N2CCC(N(C)C)CC2)nc1,PNKZLRHCIZYZBY-UHFFFAOYSA-N
+rxn:2:110292:128727,CCC(CN(C)C1CCCN(C)C1)Nc1ccc(C2(S(C)(=O)=O)CC2)nc1,CFRJPMFGKKQTBM-UHFFFAOYSA-N
+rxn:2:110422:91208,Cc1nc(N2CCN(C)CC2)nc(C)c1C(C)NCC1(S(C)(=O)=O)CCC1,VZKZKIZZKCIWKB-UHFFFAOYSA-N
+rxn:2:110503:128727,CCC(Nc1ccc(C2(S(C)(=O)=O)CC2)nc1)C1CCN(C(C)C)CC1,UAACBYBPFLGJTP-UHFFFAOYSA-N
+rxn:2:110579:147317,Cc1ccc(S(=O)(=O)C(C)C)c(C(C)NC2(c3n[nH]c(C4CC4)n3)CCCCCC2)c1,UJSRHADQZCADPM-UHFFFAOYSA-N
+rxn:2:110579:163743,CS(=O)(=O)c1cccc(C(NC2(c3n[nH]c(C4CC4)n3)CCCCCC2)C2CCC2)c1,XGTRLBPISBOEAH-UHFFFAOYSA-N
+rxn:2:111489:112995,Cc1nc(N2CCCC2)ncc1C(CCN(C)C)Nc1cccc(N2CCS(=O)(=O)CC2)c1,VJDDQBRCIKLJFM-UHFFFAOYSA-N
+rxn:2:111575:78954,C[Si](C)(C)C#CC(CCc1ccccc1)NCc1nn(C2CCOC2)c2c1C1CC1C2,FCHGWLYHZCZPLF-UHFFFAOYSA-N
+rxn:2:111580:120057,CC(NC1CCN(c2ncc(C3CCN(C)C3)cn2)C1)c1ccc(C#C[Si](C)(C)C)cc1,XHOKNFZXMHWMOE-UHFFFAOYSA-N
+rxn:2:111757:78215,CCN1CCS(=O)(=O)c2ccc(NC3CCN(c4ccc5c(c4)OCO5)C3(C)C)cc2C1,NUMCTDCXEMCSPO-UHFFFAOYSA-N
+rxn:2:111916:79791,CSc1ccc(C(CS(C)(=O)=O)NCC2(Cc3ccc4c(c3)OCO4)CCN(C)C2)cc1,FLTAHLSVPPDVII-UHFFFAOYSA-N
+rxn:2:112117:128727,CCCC(Nc1ccc(C2(S(C)(=O)=O)CC2)nc1)C1CCN(C(C)C)CC1,XOERPGFCGREGOK-UHFFFAOYSA-N
+rxn:2:112123:110753,CCC(Nc1ncc(S(=O)(=O)CC)c(C2CC2)n1)C1CCN(c2ccc3c(c2)OCO3)C1,CKXPYFXDSZMYFE-UHFFFAOYSA-N
+rxn:2:112648:140472,CCC(C)CCC(C)NC1CCC(CS(=O)(=O)F)CC1,PFJHQLPJSOQZGC-UHFFFAOYSA-N
+rxn:2:112886:147241,CCS(=O)(=O)c1nnn(C)c1NC(C)c1ccc(OC2CS(=O)(=O)CC2N(C)C)cc1,CVASBLAICBKVQF-UHFFFAOYSA-N
+rxn:2:112886:153662,CCc1ccc(C(Nc2c(S(=O)(=O)CC)nnn2C)C23CN4CN(CN(C4)C2)C3)cc1,RUFWMRPFZOADOR-UHFFFAOYSA-N
+rxn:2:113175:69201,CC(C)C(NC1CCN(c2nc(C3CC3)nc3c2CCC3)C1)c1cccc(S(C)(=O)=O)c1,TVRULINQLKEDJP-UHFFFAOYSA-N
+rxn:2:113312:141610,CC(NCC(F)(F)CN1CCN2CCC1C2)c1ccc(S(=O)(=O)[O-])cc1,YVYVUVNGPSEYGB-UHFFFAOYSA-M
+rxn:2:113510:78589,CC(C)C(CCS(=O)(=O)F)Nc1ccc(N2CCN(C3CCC3)CC2)nc1,VEZDNWWGRKLLBP-UHFFFAOYSA-N
+rxn:2:113523:155159,CS(=O)(=O)c1ccc(C(CC2=NCCO2)NCCCCN2CCC(F)C2)cc1,HNYKNBAOWDNALU-UHFFFAOYSA-N
+rxn:2:113632:147317,Cc1ccc(S(=O)(=O)C(C)C)c(C(C)Nc2cc(N3CCN(C)CC3)nc(C3CC3)n2)c1,IQABGORCXKJAEU-UHFFFAOYSA-N
+rxn:2:113883:140699,CCCC(CS(=O)(=O)F)Nc1ccc(N2CCN(CCC)CC2)c(C)c1,SJUMKQUVLKLLSX-UHFFFAOYSA-N
+rxn:2:114042:118870,CC(=O)c1ccc(C2C(CSC(C)Nc3cc(=O)[nH]c(N4CCCCC4)n3)C2(F)F)s1,MECAGGCUDPXRKE-UHFFFAOYSA-N
+rxn:2:114217:73710,CCC(Nc1c(S(C)(=O)=O)cnn1C(C)C(C)(C)C)c1cccc(N2CCCCC2)c1,IKKVLQDDPROYRS-UHFFFAOYSA-N
+rxn:2:115062:132258,Cc1cccc(C(Nc2c(C)c(C3CCC3)nn2C2CCCOC2)C(C)S(C)(=O)=O)c1,VKUHKFWXTAMTPN-UHFFFAOYSA-N
+rxn:2:115596:78954,CC(Cc1nc(C2CCN(C)CC2)c[nH]1)NC(C#C[Si](C)(C)C)CCc1ccccc1,AFWOHRXAHKJVJC-UHFFFAOYSA-N
+rxn:2:115974:143973,CCN1CCC(CNC2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)(c2cccnc2)CC1,GQPUNGDJUOWNML-UHFFFAOYSA-N
+rxn:2:116099:128441,CN(C)CCn1ncc(S(C)(=O)=O)c1NC(CCS(=O)(=O)F)C1CC1,PFVRAEHXXRENFY-UHFFFAOYSA-N
+rxn:2:116099:138583,Cc1cc(C)c(C(CC2=NCCO2)Nc2c(S(C)(=O)=O)cnn2CCN(C)C)cc1C,AXCPCDZCMMCCQM-UHFFFAOYSA-N
+rxn:2:116099:153335,CCS(=O)(=O)c1ccc(C(Nc2c(S(C)(=O)=O)cnn2CCN(C)C)C2CCCC2)cc1,IDDPKQHAAMJFGK-UHFFFAOYSA-N
+rxn:2:116270:155159,CN1CCC(c2ccnc(C3(CNC(CC4=NCCO4)c4ccc(S(C)(=O)=O)cc4)CC3)n2)C1,GPXDLDUGTGWQIT-UHFFFAOYSA-N
+rxn:2:116492:148294,CC1CCN(c2cc(NC(c3cccc(S(C)(=O)=O)c3)C(C)(C)C)nc(C3CC3)n2)CC1,XONQIVQHSRKPFV-UHFFFAOYSA-N
+rxn:2:116820:79791,CSc1ccc(C(CS(C)(=O)=O)NCC(F)(F)CN2CCC(C)CC2)cc1,YFUSBDRRSXUHRP-UHFFFAOYSA-N
+rxn:2:116957:78954,CCc1c(C2CC2)nn(C2CCCC2)c1NC(C#C[Si](C)(C)C)CCc1ccccc1,YZZKKRPNJLBLBJ-UHFFFAOYSA-N
+rxn:2:117066:115327,CC(NCC1CC2CCC(C1)N2C1CC1)c1ccc(OS(=O)(=O)[O-])cc1,MXIDBBHHUYVEIR-UHFFFAOYSA-M
+rxn:2:117066:133917,CC(NCC(CC1CCN(C)C1)C(C)C)c1ccc(OS(=O)(=O)[O-])cc1,SSDIIBCZMTVWFI-UHFFFAOYSA-M
+rxn:2:117412:140169,CC(NC1CCCCC1S(=O)(=O)F)c1ccc(N2CCC(F)(F)CC2)cc1,UCOIMCYLSAXGFT-UHFFFAOYSA-N
+rxn:2:117602:107703,COc1ccc(C(CS(C)(=O)=O)NCCCCN2CCC(F)(F)CC2)cc1,OAHWHVPTNXNUDC-UHFFFAOYSA-N
+rxn:2:117602:155159,CS(=O)(=O)c1ccc(C(CC2=NCCO2)NCCCCN2CCC(F)(F)CC2)cc1,FIPURHGRGURLNV-UHFFFAOYSA-N
+rxn:2:117659:107703,COc1ccc(C(CS(C)(=O)=O)NCC(C)(C)CN2CCN(C)CC2)cc1,PHJZJWJUYZZNAQ-UHFFFAOYSA-N
+rxn:2:118294:147241,Cc1ccc(N2CCCCCC2)c(NC(C)c2ccc(OC3CS(=O)(=O)CC3N(C)C)cc2)c1,NEFHTNFVQSOEMG-UHFFFAOYSA-N
+rxn:2:118667:144237,CC(=O)c1cncc(C2C(CSC(C)Nc3cc(=O)[nH]c(=O)n3C3CCCN(C)C3)C2(F)F)c1,ANMRLLVJRMRMLK-UHFFFAOYSA-N
+rxn:2:118714:143033,Cc1nc(N2CCCC2)ccc1C(NCCN1CCC(S(C)(=O)=O)CC1)c1ccccc1,FXNIZDVOGDUBKP-UHFFFAOYSA-N
+rxn:2:119063:155159,CS(=O)(=O)c1ccc(C(CC2=NCCO2)NCc2nc(C3(S(C)(=O)=O)CC3)no2)cc1,RWFFKXIUSRIFTH-UHFFFAOYSA-N
+rxn:2:119243:127780,CCC(NCC#CCS(C)(=O)=O)c1ccc(N2CCC(F)(F)CC2)cc1,QAEIABOTVUFIBK-UHFFFAOYSA-N
+rxn:2:119243:168851,CCc1ccc(OC)c(C(C#CN2CCCC2)NCC#CCS(C)(=O)=O)c1,BCVHVSMKYJXTAH-UHFFFAOYSA-N
+rxn:2:119259:107703,COc1ccc(C(CS(C)(=O)=O)NCCCC2CCCC(F)(F)C2)cc1,NYWUGRLMDTWZDA-UHFFFAOYSA-N
+rxn:2:120015:71427,CCCC(C#CN1CCN(C)CC1)Nc1ccc(C(C)(C)S(C)(=O)=O)nc1,RDXJFHCSYVWZNX-UHFFFAOYSA-N
+rxn:2:120163:155634,CCN1CCN(c2cccc(NC(c3ccc(S(=O)(=O)C(C)C)cc3)C3CCC3)n2)CC1,RCINWISFMBGINJ-UHFFFAOYSA-N
+rxn:2:120322:125827,CC(C)=C=C1C(CNCC2(CS(=O)(=O)F)CC2)C1(C)C,TUPBVBZDLCCMSI-UHFFFAOYSA-N
+rxn:2:120418:95855,CCC(NC1(C)CCN(c2ccc3c(c2)OCCO3)CC1)c1ccc(CS(C)(=O)=O)cc1,ZQIKVXLUXPHRDB-UHFFFAOYSA-N
+rxn:2:120520:107703,COc1ccc(C(CS(C)(=O)=O)NC2CC3CN(C)CC(C2)C3(F)F)cc1,XUICCHMTFLSMRY-UHFFFAOYSA-N
+rxn:2:120982:130682,CC(C)(C)[C@@H]1CCCC[C@H]1NC(c1ccccc1)C1CN2CCC1CC2,APSVLYBSONFKKJ-JKYAZJQKSA-N
+rxn:2:121379:107703,COc1ccc(C(CS(C)(=O)=O)NC(C)(C)CN2CCN(C)CC2)cc1,FYQBEIBVTYJEHC-UHFFFAOYSA-N
+rxn:2:121771:78589,CC1CCN(CCCc2ccc(NC(CCS(=O)(=O)F)C(C)C)cc2)CC1,XDYKITJCGLENOA-UHFFFAOYSA-N
+rxn:2:122080:128702,CC(CCS(=O)(=O)F)N[C@@H](c1ccc(N2CCCCC2)cc1)C(C)(C)C,JCFGTTBMKUNYBS-CVMIBEPCSA-N
+rxn:2:122348:154126,Cc1ccc(-c2c(C3CCCC3)n[nH]c2NC(C#C[Si](C)(C)C)C#C[Si](C)(C)C)cc1,QUXBDGLWZGJIMG-UHFFFAOYSA-N
+rxn:2:122405:78954,CCCc1cc(N2CCCC(NC(C#C[Si](C)(C)C)CCc3ccccc3)C2)nc(C)n1,YHMSVMKEEAYOMW-UHFFFAOYSA-N
+rxn:2:122569:158361,Cc1ccc(C(C)C)c2c1C(Nc1nc(N(C)C)[nH]c(=O)c1C(C)C)C(CN(C)C)CCO2,MPJGRJMHKQJNDN-UHFFFAOYSA-N
+rxn:2:122707:107703,COc1ccc(C(CS(C)(=O)=O)NCC(N(C)C2CCCC2)C(C)(C)C)cc1,PNGVDRGDLLZHGB-UHFFFAOYSA-N
+rxn:2:123083:143973,O=S(=O)(F)c1ccc(C(F)(F)CNC2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1,LIZBFKYEOBEIGB-UHFFFAOYSA-N
+rxn:2:123126:70685,CC(C)Oc1cc(C2CCN(C)CC2)ncc1NC1CC(S(=O)(=O)F)C1,HZJYZKOHWYEUPN-UHFFFAOYSA-N
+rxn:2:123126:79791,CSc1ccc(C(CS(C)(=O)=O)Nc2cnc(C3CCN(C)CC3)cc2OC(C)C)cc1,JIVJJQOSDVTWCW-UHFFFAOYSA-N
+rxn:2:123304:140699,CCCC(CS(=O)(=O)F)NC1(c2cc(OC)c(OC)c(OC)c2)CC1C,UHVPVFBDQGBQFR-UHFFFAOYSA-N
+rxn:2:123615:161072,CCN1CCN(c2ccc(NC(C)c3ccc(OC)c(CS(C)(=O)=O)c3)c(OC)c2)CC1,IZGAKUDRYOJBEZ-UHFFFAOYSA-N
+rxn:2:124471:155159,CS(=O)(=O)c1ccc(C(CC2=NCCO2)NCc2cc(C3CCC3)nc(C3CC3)n2)cc1,ZDQLNECQJZCSAQ-UHFFFAOYSA-N
+rxn:2:124595:72853,CC(C)(C)Cc1cc(N2CCC(NCC3(S(=O)(=O)C(C)(C)C)CC3)CC2)ncn1,HQDOTJSNWKVSDN-UHFFFAOYSA-N
+rxn:2:124706:140472,CCCC(C)CC(C)NC1CCC(CS(=O)(=O)F)CC1,LDRRGQJISTYULS-UHFFFAOYSA-N
+rxn:2:124753:118870,CC(=O)c1ccc(C2C(CSC(C)Nc3nc(N4CCOCC4)[nH]c(=O)c3C)C2(F)F)s1,RYVROXTYJOFJKT-UHFFFAOYSA-N
+rxn:2:124753:144237,CC(=O)c1cncc(C2C(CSC(C)Nc3nc(N4CCOCC4)[nH]c(=O)c3C)C2(F)F)c1,ANJKYOXTCMYUOU-UHFFFAOYSA-N
+rxn:2:124938:84227,CC(C)(C)C(NCc1csc(C2(S(C)(=O)=O)CCC2)n1)C1=NCCC1,DISVWTJLGQKXKA-UHFFFAOYSA-N
+rxn:2:125295:101128,CC(C)Oc1cc(C2CCN(C)CC2)ccc1NC1CC(CS(=O)(=O)F)C1,OLYDOXQCZZQTNZ-UHFFFAOYSA-N
+rxn:2:125295:131669,CC(C)[C@@H](NC1CC(CS(=O)(=O)F)C1)c1ccc(N2CCCCC2)cc1,OVCUQKLFNXMJNG-OUNSHVDWSA-N
+rxn:2:125295:133419,O=c1[nH]nc(C(NC2CC(CS(=O)(=O)F)C2)C2C3CC4CC(C3)CC2C4)[nH]1,LKBRDOJRPNEXSG-UHFFFAOYSA-N
+rxn:2:125295:88880,CC(C)c1ccc(C(CNC2CC(CS(=O)(=O)F)C2)N2CCOCC2)cc1,GLDBRXSGWWTOHV-UHFFFAOYSA-N
+rxn:2:125295:95508,CC(C)C(NC1CC(CS(=O)(=O)F)C1)c1ccc(N2CCCCC2)cc1,OVCUQKLFNXMJNG-UHFFFAOYSA-N
+rxn:2:125598:107703,CCN1CC2CCCC(C1)C2NC(CS(C)(=O)=O)c1ccc(OC)cc1,PPOABHWGTXMHMB-UHFFFAOYSA-N
+rxn:2:125722:130027,CCc1ccc(N2CCC(OC)CC2)c(NC(CC)CCS(C)(=O)=O)c1,VVSMUBVNXMHJDT-UHFFFAOYSA-N
+rxn:2:125748:167512,CC(Nc1c(S(C)(=O)=O)cnn1CC(C)(C)C)c1cn(N2CCN(C)CC2)c(=O)[nH]c1=O,OSGLEZNHKDXRPU-UHFFFAOYSA-N
+rxn:2:125890:143973,CS(=O)(=O)c1cccc(C(F)(F)CNC2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c1,BGXBUUQSADLOPC-UHFFFAOYSA-N
+rxn:2:126395:155159,CCCC1(CNC(CC2=NCCO2)c2ccc(S(C)(=O)=O)cc2)CCN(C)CC1,JPILEVIIKOMCRC-UHFFFAOYSA-N
+rxn:2:126887:79791,CSc1ccc(C(CS(C)(=O)=O)NCC2CCN(CC(C)C)CC2)cc1,AIEOTQHKYZZEPS-UHFFFAOYSA-N
+rxn:2:126971:78589,CC(C)C(CCS(=O)(=O)F)Nc1nc2c(c(N3CCCCC3)n1)CCCN2C,ZXGZHUNESIBZAD-UHFFFAOYSA-N
+rxn:2:127788:78954,CCCc1cc(C)nc(C2CCC(NC(C#C[Si](C)(C)C)CCc3ccccc3)CC2)n1,CZIPIVDQSBTQLY-UHFFFAOYSA-N
+rxn:2:128106:107703,CCC(COC1CCN(C)CC1)NC(CS(C)(=O)=O)c1ccc(OC)cc1,BCTSROOZAMKNDI-UHFFFAOYSA-N
+rxn:2:128171:149518,CC(NCC1(N(C)C)CCN(C)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1,YNVMQPJLPBQUCX-UHFFFAOYSA-N
+rxn:2:128470:103107,CCC(Nc1[nH]nc(C2CCC2)c1S(C)(=O)=O)c1cnc(N2CCN(C)CC2)c(C)c1,USFVHGLXRRDIOY-UHFFFAOYSA-N
+rxn:2:128482:78954,Cc1nc(C2CC2)cc(N2CCC(NC(C#C[Si](C)(C)C)CCc3ccccc3)CC2)n1,XTMLHIORGQTRCZ-UHFFFAOYSA-N
+rxn:2:128727:114270,CCC(Nc1ccc(C2(S(C)(=O)=O)CC2)nc1)C1CCN(CC(C)C)CC1,YGSNFFWMDIDGGO-UHFFFAOYSA-N
+rxn:2:128727:73331,CC(C)(C)c1ccc(N2CCC(Nc3ccc(C4(S(C)(=O)=O)CC4)nc3)C(C)(C)C2)cc1,KCKVTDZDCNIBHN-UHFFFAOYSA-N
+rxn:2:128727:90509,Cc1cc(C2CCN(C)CC2)nc(CCC(C)Nc2ccc(C3(S(C)(=O)=O)CC3)nc2)n1,SIYYTERTTNGJKR-UHFFFAOYSA-N
+rxn:2:128748:140699,CCCOc1cc(N2CCN(C)CC2)ccc1NC(CCC)CS(=O)(=O)F,JJMKKWZCMMJSFN-UHFFFAOYSA-N
+rxn:2:129183:107703,COc1ccc(C(CS(C)(=O)=O)Nc2c(C(C)(C)C)n(C)n(C3CCCC3)c2=O)cc1,SZIWLDVULYQVLR-UHFFFAOYSA-N
+rxn:2:129195:78954,CCc1c(C2CCC2)nn(CC2CC2)c1NC(C#C[Si](C)(C)C)CCc1ccccc1,VRRDCIJWWJFTDF-UHFFFAOYSA-N
+rxn:2:129321:144237,CC(=O)c1cncc(C2C(CSC(C)Nc3cc(=O)[nH]c(N4CCOCC4)n3)C2(F)F)c1,LSJLWRJAJCNPHD-UHFFFAOYSA-N
+rxn:2:129324:155159,CS(=O)(=O)c1ccc(C(CC2=NCCO2)NC2(c3nnc(C4CCCC4)o3)CC2)cc1,WLDROTQDVPJFSQ-UHFFFAOYSA-N
+rxn:2:129374:130431,Cc1ccc(C)c(C(CN2CCCC2C)NCC(C2CC2)S(C)(=O)=O)c1,KNCYQLNRWZQMCB-UHFFFAOYSA-N
+rxn:2:129706:69235,CCCC(Nc1[nH]nc(C2CCCC2)c1S(C)(=O)=O)c1ccc(C(C)C)cc1C(C)C,NWFSKRYKYGPMSB-UHFFFAOYSA-N
+rxn:2:130046:126600,Cc1ccc(C(C)NCC(C)Cc2nc(C)cc(C3CCN(C)C3)n2)c(OS(=O)(=O)F)c1,WORBIQLKZVMWMI-UHFFFAOYSA-N
+rxn:2:130303:84015,CC1(C)C2CC[C@]1(CS(=O)(=O)[O-])C(Nc1ccc(=O)n(CCC3CC3)c1)C2,OCEZGAXFGUWTHN-LAGYLCCXSA-M
+rxn:2:131060:78954,Cc1nnc(C2CCC(C)CC2)n1CCNC(C#C[Si](C)(C)C)CCc1ccccc1,XIUJFPKOKFUBCH-UHFFFAOYSA-N
+rxn:2:131302:141697,CC(C)CS(=O)(=O)c1ccc(C(C)NCCC(C2CCC2)N(C)C)cc1,GWCKUKRMZDZZBP-UHFFFAOYSA-N
+rxn:2:131379:146604,CC(Nc1cc(=O)[nH]n1C(C)C1CC1(F)F)c1cc2c(n(C3CC3)c1=O)CCN(C)C2,GBQJVCLUYJLNEA-UHFFFAOYSA-N
+rxn:2:131379:88117,CC1CC(C)CN(CC(Nc2cc(=O)[nH]n2C(C)C2CC2(F)F)c2ccn(C)c2)C1,WTXUMERXYSVJEW-UHFFFAOYSA-N
+rxn:2:131497:155159,CCCN1CCC(NC(CC2=NCCO2)c2ccc(S(C)(=O)=O)cc2)C(F)C1,NJZWKNRNRYKQCK-UHFFFAOYSA-N
+rxn:2:131653:141967,CC1(C)C(C[Si](C)(C)C)CC1NC(c1ccc(C2CCC2)cc1)C1CCC1,GZMOQIDHOOZVIX-UHFFFAOYSA-N
+rxn:2:132152:132258,CCc1nn(C2CCN(C)CC2)c(NC(c2cccc(C)c2)C(C)S(C)(=O)=O)c1C1CC1,OLTJURQZHBQRPU-UHFFFAOYSA-N
+rxn:2:132258:140865,Cc1cccc(C(N[C@H](c2nnc(C3CC3(C)C)o2)C2CCCC2)C(C)S(C)(=O)=O)c1,KMHSXOKFEMRIAX-QHZLYBBVSA-N
+rxn:2:132682:107703,COc1ccc(C(CS(C)(=O)=O)NC(C)(C)CN2CCC(N(C)C)CC2)cc1,XTWANBRXGQBRHA-UHFFFAOYSA-N
+rxn:2:132917:123477,CCC(Nc1c(S(C)(=O)=O)cnn1C(C)C1CC1)c1ccc(N2CCC[C@H](C)C2)cc1,YUPHFKIEUKXFJQ-LYGNXSNRSA-N
+rxn:2:132917:86446,CCC(Nc1c(S(C)(=O)=O)cnn1C(C)C1CC1)c1ccc(N2CCCC(C)C2)cc1,YUPHFKIEUKXFJQ-UHFFFAOYSA-N
+rxn:2:133447:159135,CCN1CCN(c2nc(C)c3c(n2)CC(C)CC3Nc2cc(C)cnc2C#C[Si](C)(C)C)CC1,DIWNLHCOTKAWSK-UHFFFAOYSA-N
+rxn:2:133922:110033,CCN1CCN(c2nc(C3CC3)c(C(C)NCCCc3ccccc3S(=O)(=O)F)s2)CC1,NUDYCSXJDGJUHC-UHFFFAOYSA-N
+rxn:2:133922:160431,Cc1ccc(S(=O)(=O)OC2CCCCCC2NCCCc2ccccc2S(=O)(=O)F)cc1,SFYIGLOBGGVILJ-UHFFFAOYSA-N
+rxn:2:133922:93469,CSCCC(NCCCc1ccccc1S(=O)(=O)F)C1CCS(=O)(=O)C1,HVHGMXJFRUHZCG-UHFFFAOYSA-N
+rxn:2:134099:158083,COc1cc(C(CC2=NCCO2)NCCCS(=O)(=O)F)c(OC)cc1C,HOCTWPCQSAHIOP-UHFFFAOYSA-N
+rxn:2:134766:160422,CS(=O)(=O)c1ccc(N2CCC(NCc3cccc(N4CCS(=O)(=O)CC4)c3)CC2)cc1,FGJBGLKVZFCALG-UHFFFAOYSA-N
+rxn:2:134766:68838,Cc1ccc(C(CC2=NCCO2)NCc2cccc(N3CCS(=O)(=O)CC3)c2)c(C)c1C,CPIAAQHWEWEUJS-UHFFFAOYSA-N
+rxn:2:134908:107703,COc1ccc(C(CS(C)(=O)=O)NCC2CC(C)(C)CC(F)(F)C2)cc1,BDUBXRKKUBDEOL-UHFFFAOYSA-N
+rxn:2:134986:69201,Cc1nnc(CC2CCC(NC(c3cccc(S(C)(=O)=O)c3)C(C)C)CC2)n1C1CC1,WPLLPNHUKFVLQR-UHFFFAOYSA-N
+rxn:2:135551:78954,C[Si](C)(C)C#CC(CCc1ccccc1)NCc1nn(C2CCCC2)c2c1C1CC1C2,HWKLBQLWLHVSLP-UHFFFAOYSA-N
+rxn:2:135681:149518,CC(NCc1cc(N2CCS(=O)(=O)CC2)ccn1)c1ccc(N2CCS(=O)(=O)CC2)cc1,GWOZAJYTMZWPKO-UHFFFAOYSA-N
+rxn:2:135985:107703,COc1ccc(C(CS(C)(=O)=O)NCC2(N(C)C)CCN(C(C)(C)C)CC2)cc1,VZJZCZFTRQFPOU-UHFFFAOYSA-N
+rxn:2:136056:107703,COc1ccc(C(CS(C)(=O)=O)NCC(F)(F)CN2CCCC2(C)C)cc1,KFGJGYVSTBQZFH-UHFFFAOYSA-N
+rxn:2:136635:107758,CCN1CC2CC(NC3COc4c3cccc4S(C)(=O)=O)CC(C1)C2(F)F,VAGFZZKZQBRSOQ-UHFFFAOYSA-N
+rxn:2:136635:132499,CC(C)CN1CC(NC2COc3c2cccc3S(C)(=O)=O)CCC1(C)C,RNPDEXKLGJKNLP-UHFFFAOYSA-N
+rxn:2:137268:147241,CC(Nc1cccnc1N1CCN(C2CC2)CC1)c1ccc(OC2CS(=O)(=O)CC2N(C)C)cc1,YIVDOXBICAVOES-UHFFFAOYSA-N
+rxn:2:137680:107703,CCN1CCN(C)C(CCNC(CS(C)(=O)=O)c2ccc(OC)cc2)C1,BCOKIQYAYYCUJI-UHFFFAOYSA-N
+rxn:2:137945:163626,Cc1ccc(S(C)(=O)=O)cc1-c1ccc(C(C)NC2(c3noc(C4CCCC4)n3)CCCCCC2)nc1,IMIWDSMYWBKIGE-UHFFFAOYSA-N
+rxn:2:138696:155159,CC(C)Oc1ccc(S(=O)(=O)CNC(CC2=NCCO2)c2ccc(S(C)(=O)=O)cc2)cc1,KRBLILCRVHISGB-UHFFFAOYSA-N
+rxn:2:138735:107906,CC(CCNC(c1ccccc1)C(F)N1CN(F)C=N1)N1CCN(C)CC1,VLBUAHSZEXGABI-UHFFFAOYSA-N
+rxn:2:138854:154391,CC(CCCCn1c(=O)c2nc[nH]c2n(C)c1=O)NCc1c2c(nn1CC1CC1(F)F)CCC2C,CLLWRWMRIALOTH-UHFFFAOYSA-N
+rxn:2:138918:107703,COc1ccc(C(CS(C)(=O)=O)NCC(C)(C)CCC2CC2(F)F)cc1,PAKNBSSBTRZDJN-UHFFFAOYSA-N
+rxn:2:139033:131663,Cc1cccc(C(CCS(C)(=O)=O)NCC#CCN2CCCC(F)C2)c1,USCQGWKWPHFPBC-UHFFFAOYSA-N
+rxn:2:139146:140699,CCCC(CS(=O)(=O)F)NOC1CCN(c2ccc(OC(C)C)cc2)C1,WJDRTOZSQKPAGS-UHFFFAOYSA-N
+rxn:2:139476:125295,CC(C)(C)C(NC1CC(CS(=O)(=O)F)C1)c1ccc(N2CCCCC2)cc1,HQPNHRQPFGVUFQ-UHFFFAOYSA-N
+rxn:2:139685:141967,CC1(C)C(C[Si](C)(C)C)CC1Nc1c2c(nn1CC1CC1(F)F)CC1CC21,KPHMIJBHGOJDFI-UHFFFAOYSA-N
+rxn:2:139685:151596,CC(CCCCn1c(=O)c2ncn(C)c2n(C)c1=O)Nc1c2c(nn1CC1CC1(F)F)CC1CC21,LKPAQKJADLFXIU-UHFFFAOYSA-N
+rxn:2:139685:154391,CC(CCCCn1c(=O)c2nc[nH]c2n(C)c1=O)Nc1c2c(nn1CC1CC1(F)F)CC1CC21,JOWVFCWXPYQILJ-UHFFFAOYSA-N
+rxn:2:139776:100348,CCN1CCN(c2ccc(C(C)Nc3c(S(C)(=O)=O)cnn3CCC(C)C)cc2)CC1,QQAASWBMIFTHPH-UHFFFAOYSA-N
+rxn:2:139776:78589,CC(C)CCn1ncc(S(C)(=O)=O)c1NC(CCS(=O)(=O)F)C(C)C,QNBRUDZNIFUHQV-UHFFFAOYSA-N
+rxn:2:140411:107703,COc1ccc(C(CS(C)(=O)=O)NCC(OC)C2CCC(F)(F)CC2)cc1,OSTVYKOYRBFLKJ-UHFFFAOYSA-N
+rxn:2:140419:143973,CS(=O)(=O)c1ccc(C(F)(F)CNC2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1,UVFRYAVDNNIWHP-UHFFFAOYSA-N
+rxn:2:140699:116350,CCCC(CS(=O)(=O)F)Nc1cccc(N2CCC(C(C)(C)C)CC2)c1,LMHSNMVPXWVKKL-UHFFFAOYSA-N
+rxn:2:140719:153537,Cc1ccc(C)c(C(NCC2CCN(C)C3CCC23)C(C)S(C)(=O)=O)c1,SZKUEEYRPUFLMR-UHFFFAOYSA-N
+rxn:2:140845:140699,CCCC(CS(=O)(=O)F)NC(C)C1CCN(c2ccc3c(c2)OCO3)C1,TYODCCHHRLYMRK-UHFFFAOYSA-N
+rxn:2:141610:107008,CC(NCC(N1CCCN(C)CC1)C(C)(C)C)c1ccc(S(=O)(=O)[O-])cc1,BAYKZHWVHSHQMB-UHFFFAOYSA-M
+rxn:2:141890:68838,Cc1cc(NC(CC2=NCCO2)c2ccc(C)c(C)c2C)cnc1N1CCS(=O)(=O)CC1,PMDVUFSICAUXCT-UHFFFAOYSA-N
+rxn:2:142018:133375,COc1ccc(C(Nc2ccc(N3CCN(CC4CC4)CC3)nc2)C(C)S(C)(=O)=O)cc1,JQWOJVANJVTPFH-UHFFFAOYSA-N
+rxn:2:142025:163743,CC(NC(c1cccc(S(C)(=O)=O)c1)C1CCC1)c1nc2c(c(N3CCCC3)n1)CCN2C,HWDPLZGHBZOPFI-UHFFFAOYSA-N
+rxn:2:144210:67412,CCn1cc(-c2noc(CNC3C[C@H]4CC[C@]3(CS(=O)(=O)F)C4(C)C)n2)c(=O)[nH]c1=O,BGEZJGAEADOKJE-QCHARMKFSA-N
+rxn:2:146211:162580,CCC(Nc1c(C)c(C)n(C)c(=O)c1S(C)(=O)=O)c1ccc(N2CCS(=O)(=O)CC2)nc1,TXHWYJIQRZDNMX-UHFFFAOYSA-N
+rxn:2:148861:169144,CC(NC(c1ccc2oc(=O)n(C)c2c1)N(C)C)c1ccc(C(F)(F)C(=N)SC2CCCC2)cc1,HFKDFJRZQTXYBV-UHFFFAOYSA-N
+rxn:2:149465:82250,CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)F)C(NCC(F)(F)c1n[nH]c3nc[nH]c(=O)c13)C2,VOSFDEUUYAYNMV-PERISYRUSA-N
+rxn:2:151613:109395,Cc1cc(C)c(C)c(C(C#CN2CCCCC2)Nc2nnc(C3(S(C)(=O)=O)CC3)s2)c1C,JNBDHYLHPSZWIA-UHFFFAOYSA-N
+rxn:2:153664:149518,CCc1c(C)nc(NC(C)c2ccc(N3CCS(=O)(=O)CC3)cc2)c(S(=O)(=O)CC)c1C,DJFLLCCZXIBMGT-UHFFFAOYSA-N
+rxn:2:154224:136540,Cc1cc2c(cc1C(CC(C)NCCC1CC1c1nc3c([nH]1)c(=O)[nH]c(=O)n3C)N(C)C)OCO2,OCUFNSLODZRMPK-UHFFFAOYSA-N
+rxn:2:157549:141967,CC(n1ncc(S(C)(=O)=O)c1NC1CC(C[Si](C)(C)C)C1(C)C)C1(C)CC1,MKPHYPPVYAMPTR-UHFFFAOYSA-N
+rxn:2:157549:81757,CC(Nc1c(S(C)(=O)=O)cnn1C(C)C1(C)CC1)c1cccc(N2CCN(C)CC2)c1,YLINSVCCKDVMJE-UHFFFAOYSA-N
+rxn:2:160921:107703,COc1ccc(C(CS(C)(=O)=O)Nc2n[nH]c(=O)cc2C2C3CC4CC(C3)CC2C4)cc1,SOEQPXUDCCNINE-UHFFFAOYSA-N
+rxn:2:162580:82002,CCC(Nc1ccc(N2CCN(C)CC2)nc1C)c1ccc(N2CCS(=O)(=O)CC2)nc1,AWKUANQEVPRHNA-UHFFFAOYSA-N
+rxn:2:162591:149980,Cc1ccc(-c2nc(C)c(C)c(N3CCC(Nc4c5c(nn4C(C)(C)C)CCS(=O)(=O)C5)CC3)n2)cc1,PVUFZDQVPLODMF-UHFFFAOYSA-N
+rxn:2:66241:95784,Cc1ccc(C(CCS(C)(=O)=O)NCC#CCN2CCC(F)(F)CC2)cc1,ZXPWTRULDGKGBX-UHFFFAOYSA-N
+rxn:2:66420:163049,Cc1ccc(C(C)Nc2c(S(C)(=O)=O)cnn2C2CCCCC2)cc1-c1ccc(N2CCOCC2)nc1,KBRVVLSBNHOVOM-UHFFFAOYSA-N
+rxn:2:66673:78954,CCCn1nc(C2CC2)c(C2CCC2)c1NC(C#C[Si](C)(C)C)CCc1ccccc1,BVNNBTHDVCTUIC-UHFFFAOYSA-N
+rxn:2:67002:138029,Cc1ccc(C(Nc2ccc(N3CCC(N4CCCC4C)C3)cc2)C(C)S(C)(=O)=O)cc1,GVCXMHLGGVJSQW-UHFFFAOYSA-N
+rxn:2:67237:155159,CS(=O)(=O)c1ccc(C(CC2=NCCO2)NCc2cnn(C3CCS(=O)(=O)CC3)c2)cc1,CZRBPEKURKUEJW-UHFFFAOYSA-N
+rxn:2:67258:155159,CS(=O)(=O)c1ccc(C(CC2=NCCO2)NCC(F)(F)CN2CC3CCC(C2)O3)cc1,JFYWDKCSZLRQDH-UHFFFAOYSA-N
+rxn:2:67412:156761,CCS(=O)(=O)n1nc(-c2ccco2)nc1NC1C[C@H]2CC[C@]1(CS(=O)(=O)F)C2(C)C,IEIYEQNIUQGZNV-NMVBYFEMSA-N
+rxn:2:67424:107703,COc1ccc(C(CS(C)(=O)=O)Nc2c(CC(C)(C)C)nc(C3CCCCC3)n2C)cc1,IOKCPHMVBNHTEO-UHFFFAOYSA-N
+rxn:2:67743:163989,CC1Cc2nc(N3CC(C)CC(C)C3)ncc2C(Nc2cccnc2C#C[Si](C)(C)C)C1,LWOSEZRDQBQXCR-UHFFFAOYSA-N
+rxn:2:67779:125295,CC(C)Oc1cc(N2CCN(C)CC2)ccc1NC1CC(CS(=O)(=O)F)C1,RMYJJXRBFLRMDM-UHFFFAOYSA-N
+rxn:2:68032:107703,COc1ccc(C(CS(C)(=O)=O)NC(C)(C)CC(C2CCCCC2)N(C)C)cc1,QRLIWOGXRFNWLM-UHFFFAOYSA-N
+rxn:2:68302:161072,COc1ccc(N2CCC(OC)CC2)c(NC(C)c2ccc(OC)c(CS(C)(=O)=O)c2)c1,PIAPLVRGILHHJR-UHFFFAOYSA-N
+rxn:2:68306:109970,CSc1nnc(C(NC23CN(C)CC(c4ccccc42)C3(F)F)C(C)(C)C)n1C1CC1,GBYAQROVKSSJGU-UHFFFAOYSA-N
+rxn:2:68336:125748,CC(C)Oc1cncc(N2CCC(Nc3c(S(C)(=O)=O)cnn3CC(C)(C)C)CC2)c1,POQTZPMALSLJGG-UHFFFAOYSA-N
+rxn:2:68552:155159,CS(=O)(=O)c1ccc(C(CC2=NCCO2)NCCn2nc(C3CC3)cc2C2CC2)cc1,SVRGGMUCICZABT-UHFFFAOYSA-N
+rxn:2:68838:118432,Cc1ccc(C(CC2=NCCO2)NCC(C)(C)CS(C)(=O)=O)c(C)c1C,LLOMJIWDNMURLO-UHFFFAOYSA-N
+rxn:2:68879:155159,CS(=O)(=O)c1ccc(C(CC2=NCCO2)NCCN2CCC(F)(F)C2)cc1,ODEQCLNFOKEISQ-UHFFFAOYSA-N
+rxn:2:69000:144460,CCC(NC(C)(c1nnn[nH]1)C1CCCC1)c1cccc(C2C(CSC(C)=O)C2(F)F)c1,QKGSSAUEOZVUMA-UHFFFAOYSA-N
+rxn:2:69201:113078,CC(C)C(NC1(c2nc(C3CCCC3)no2)CCCCC1)c1cccc(S(C)(=O)=O)c1,HEYTUKIUICMXMD-UHFFFAOYSA-N
+rxn:2:69566:107703,COc1ccc(C(CS(C)(=O)=O)NCC2(N(C)C)CN3CCC2CC3)cc1,LKEHDKKYXNNXNR-UHFFFAOYSA-N
+rxn:2:69566:128441,CN(C)C1(CNC(CCS(=O)(=O)F)C2CC2)CN2CCC1CC2,DJJBTTBPPUKYIY-UHFFFAOYSA-N
+rxn:2:69793:147317,Cc1ccc(S(=O)(=O)C(C)C)c(C(C)Nc2cnc(N3CCCC3)nc2N2CCCC2)c1,VIOLKCHSEPONLZ-UHFFFAOYSA-N
+rxn:2:69826:107703,COc1ccc(C(CS(C)(=O)=O)NCC(C2C3CC4CC(C3)CC2C4)N(C)C)cc1,LIVMTVDMWUHAGA-UHFFFAOYSA-N
+rxn:2:69919:107393,CC1Cc2nc(N3CCN(C)CC3)ncc2C(Nc2cc(C#C[Si](C)(C)C)nn2C)C1,RHKUDZWCIHXZPC-UHFFFAOYSA-N
+rxn:2:70685:104332,O=S(=O)(F)C1CC(NCC(c2nnn[nH]2)C2C3CC4CC(C3)CC2C4)C1,VGFDIMQMRMRHNZ-UHFFFAOYSA-N
+rxn:2:70685:139580,CC(c1cccc(NC2CC(S(=O)(=O)F)C2)c1)N(C)C1CCN(C)CC1,XMBRMXYCEIVODK-UHFFFAOYSA-N
+rxn:2:70685:74173,Cc1cc(CNC2CC(S(=O)(=O)F)C2)ccc1N(C)C1CCN(C)CC1,AHTIBLOJOHUUKR-UHFFFAOYSA-N
+rxn:2:70685:79224,O=S(=O)(F)C1CC(NC(c2nnn[nH]2)C2C3CC4CC(C3)CC2C4)C1,NOJJUFLQRVNYOV-UHFFFAOYSA-N
+rxn:2:70685:86169,CC(C)c1ccc(N2CCC(NC3CC(S(=O)(=O)F)C3)C(C)(C)C2)cc1,KYKQEFOFLMVMHS-UHFFFAOYSA-N
+rxn:2:70760:78954,CCCCC1CCC(c2nc(NC(C#C[Si](C)(C)C)CCc3ccccc3)no2)CC1,MIMLVWYVISBZJW-UHFFFAOYSA-N
+rxn:2:70965:71442,CC(C)CCC1(CNC(C)c2ccc(S(=O)(=O)F)cc2)CCS(=O)(=O)C1,GQBVKQVREXKNRV-UHFFFAOYSA-N
+rxn:2:71238:155159,CC1CCN(C(CNC(CC2=NCCO2)c2ccc(S(C)(=O)=O)cc2)c2cccnc2)CC1,VTWJNFFWKPSWFD-UHFFFAOYSA-N
+rxn:2:71389:79791,CSc1ccc(C(CS(C)(=O)=O)NCc2cn(C3CCN(C)CC3)nc2C(C)C)cc1,IJFSDMBPPONWQN-UHFFFAOYSA-N
+rxn:2:71444:147317,Cc1ccc(S(=O)(=O)C(C)C)c(C(C)Nc2cnc(OC3CCN(C4CC4)CC3)nc2)c1,KMOKBWQOJOKINM-UHFFFAOYSA-N
+rxn:2:71714:107703,CCc1c(C2CC2)nn(C2CCOCC2)c1NC(CS(C)(=O)=O)c1ccc(OC)cc1,RYVPFNQWNVKFDW-UHFFFAOYSA-N
+rxn:2:72127:154346,CC(NC(c1cccc(S(C)(=O)=O)c1)C1(C)CC1)C1CN(C)CCN1C,WZIBSMLKFOICCS-UHFFFAOYSA-N
+rxn:2:72192:78589,CC(C)C(CCS(=O)(=O)F)NCCC1CCN(c2ccc3c(c2)OCO3)CC1,ZPZGCQYDDWXMCU-UHFFFAOYSA-N
+rxn:2:72350:93541,CC(NCc1cc(C(C)(F)F)cc(S(C)(=O)=O)c1)ON1CCC(=O)CC1,JYIFXPBHKLUCOD-UHFFFAOYSA-N
+rxn:2:72720:155159,CS(=O)(=O)c1ccc(C(CC2=NCCO2)NC2C[C@H]3[C@H](C2)C3(F)F)cc1,IXBOYRMVSSLBNA-KSCSMHSMSA-N
+rxn:2:72959:144460,CCC(Nc1cc(C2CCOC2)nn1C)c1cccc(C2C(CSC(C)=O)C2(F)F)c1,MFTHVGDGAWRZQQ-UHFFFAOYSA-N
+rxn:2:73391:69201,CC1CCN(C2CCC(NC(c3cccc(S(C)(=O)=O)c3)C(C)C)CC2)CC1,UCBWZSUBHFCKCC-UHFFFAOYSA-N
+rxn:2:73991:79791,CSc1ccc(C(CS(C)(=O)=O)NCc2c(C)nn(C)c2N2CCCN(C)CC2)cc1,BEVWUUWFZFLQIS-UHFFFAOYSA-N
+rxn:2:74072:107703,COc1ccc(C(CS(C)(=O)=O)NCc2cccnc2OC(C)C2CCN(C)CC2)cc1,WPZWANKBKOXUHB-UHFFFAOYSA-N
+rxn:2:74148:166493,Cc1cc(C)c(C)c(C(CC2=NCCO2)NCC2(S(C)(=O)=O)CC2)c1C,LXQFFBGRTNLNNE-UHFFFAOYSA-N
+rxn:2:74461:155159,CS(=O)(=O)c1ccc(C(CC2=NCCO2)NCc2ccc(CN3CCS(=O)(=O)CC3)o2)cc1,PVLPQBBPNHYCFC-UHFFFAOYSA-N
+rxn:2:75105:126600,Cc1ccc(C(C)NCC(F)(F)CN2CCN(C)CC2)c(OS(=O)(=O)F)c1,DSWBGOHTAHJCIP-UHFFFAOYSA-N
+rxn:2:75610:140699,CCCC(CS(=O)(=O)F)Nc1ccc(N2CCN(CCC)CC2)cc1OC,VBMOKDPMSTUUBU-UHFFFAOYSA-N
+rxn:2:75873:155159,CN1CCC(C(NC(CC2=NCCO2)c2ccc(S(C)(=O)=O)cc2)c2cccnc2)CC1,YNAJKNJWVOTVEG-UHFFFAOYSA-N
+rxn:2:76117:116462,CC(NC12CC3CC(F)(CC(F)(C3)C1)C2)c1nnn(C)c1S(C)(=O)=O,BSJGUCALBQLQCU-UHFFFAOYSA-N
+rxn:2:76214:142124,CC(C)CCS(=O)(=O)c1ccc(C(C)Nc2cnc(N3CCCCC3)nc2N(C)C)cc1,IGVMITKEXOJPAZ-UHFFFAOYSA-N
+rxn:2:76214:78589,CC(C)C(CCS(=O)(=O)F)Nc1cnc(N2CCCCC2)nc1N(C)C,MIGKEEFNHQXFFP-UHFFFAOYSA-N
+rxn:2:76442:128727,CCN1CCC(N(C)CCC(C)Nc2ccc(C3(S(C)(=O)=O)CC3)nc2)CC1,HRMYYMKCGKGBCR-UHFFFAOYSA-N
+rxn:2:77252:138057,Cc1cccc(CN2CCC(NCc3nc(C4(S(C)(=O)=O)CCCC4)no3)C2(C)C)c1,CEIMAWGUFXWBLH-UHFFFAOYSA-N
+rxn:2:77428:101788,CCN1CCN(c2nc(C)c(C(C)Nc3ccccc3C3(S(C)(=O)=O)CC3)c(C)n2)CC1,YYQQZYOBRNQMLF-UHFFFAOYSA-N
+rxn:2:77629:107703,COc1ccc(C(CS(C)(=O)=O)NCC2(OC)CCC(C)(C)CC2)cc1,JJKPAWOOZUTZLZ-UHFFFAOYSA-N
+rxn:2:78579:155159,CS(=O)(=O)c1ccc(C(CC2=NCCO2)Nc2cnn(C3CCS(=O)(=O)CC3)c2)cc1,LVUIGWFBIKMUET-UHFFFAOYSA-N
+rxn:2:78589:110003,CC(C)C(CCS(=O)(=O)F)Nc1ccc(N2CCC(N(C)C)CC2)nc1,PNKZLRHCIZYZBY-UHFFFAOYSA-N
+rxn:2:79019:107703,COc1ccc(C(CS(C)(=O)=O)NCC2(F)CCN(C(C)(C)C)CC2)cc1,ZSLIBCUEWQNFNT-UHFFFAOYSA-N
+rxn:2:79099:78589,CC(C)C(CCS(=O)(=O)F)Nc1ccc(C2CCN(C3CC3)CC2)cc1,LAOMDHMZSKOFFI-UHFFFAOYSA-N
+rxn:2:79625:107703,COc1ccc(C(CS(C)(=O)=O)NC(C)(C)CN2CCCC2CN(C)C)cc1,KVYFWWZQZSQEEV-UHFFFAOYSA-N
+rxn:2:79791:126395,CCCC1(CNC(CS(C)(=O)=O)c2ccc(SC)cc2)CCN(C)CC1,WHIRAVJELLMVNA-UHFFFAOYSA-N
+rxn:2:79791:133419,CSc1ccc(C(CS(C)(=O)=O)NC(c2n[nH]c(=O)[nH]2)C2C3CC4CC(C3)CC2C4)cc1,KQQKFTNUSSQYFJ-UHFFFAOYSA-N
+rxn:2:79865:107703,CCC(CC)CN1CCC(NC(CS(C)(=O)=O)c2ccc(OC)cc2)C1,KNOAKJDKXWWZBN-UHFFFAOYSA-N
+rxn:2:79998:69201,Cc1nnc(C2CCC(CNC(c3cccc(S(C)(=O)=O)c3)C(C)C)CC2)n1C1CC1,MRFDOUJAWQYXLM-UHFFFAOYSA-N
+rxn:2:80088:118061,CC1(C)C(CNC(CC2=NCCO2)c2ccc3c(c2)OCO3)CCS1(=O)=O,NGYSGQJJRNMYJX-UHFFFAOYSA-N
+rxn:2:80300:128727,Cc1nc(N2CC(C)CC(C)C2)nc(C)c1C(C)Nc1ccc(C2(S(C)(=O)=O)CC2)nc1,GBBBHYQLNPDZLU-UHFFFAOYSA-N
+rxn:2:80448:169089,CCCCCC(NCC1CCCCN1C[Si](C)(C)C)c1c(C)[nH]c2ccccc12,ZXLPCMOOAGOBRF-UHFFFAOYSA-N
+rxn:2:80881:125748,CC(C)(C)Cn1ncc(S(C)(=O)=O)c1NC1CCC(C(C)(F)F)CC1,IKIRKLVABDTRIT-UHFFFAOYSA-N
+rxn:2:80927:127132,CC(NCC1CCC(S(C)(=O)=O)CC1)c1ccc(C2CC(F)(F)C2)cc1,YLDXYIMACIQNDB-UHFFFAOYSA-N
+rxn:2:80930:90709,CC1(C)C(Nc2ccnc(N3CCN(C4CC4)CC3)c2)C(C)(C)S1(=O)=O,CPHXFGIIGAFUHH-UHFFFAOYSA-N
+rxn:2:81221:107703,CCC(CC)(CNC(CS(C)(=O)=O)c1ccc(OC)cc1)N1CCCC1,KXRAKYIUQLPXCG-UHFFFAOYSA-N
+rxn:2:81329:141967,CC1(C)C(C[Si](C)(C)C)CC1NC(c1ccc2c(c1)CCO2)C1CCC1,UEGYHKNCQVGAMW-UHFFFAOYSA-N
+rxn:2:81469:141967,CC1(C)C(C[Si](C)(C)C)CC1Nc1cccnc1N1CCC(F)(F)CC1,IOQHBWJKXCONGA-UHFFFAOYSA-N
+rxn:2:81632:154391,CC(CCCCn1c(=O)c2nc[nH]c2n(C)c1=O)NCC1CC(F)CN1c1ccnc(N(C)C)n1,OMVOGOXCUKGKNT-UHFFFAOYSA-N
+rxn:2:81803:111528,COc1cccc(OC(C)Nc2c(C)c(C(C)S(C)(=O)=O)nn2C)c1C(=O)C1CCC1,ONRFJWVMQGHWEE-UHFFFAOYSA-N
+rxn:2:81875:155159,CC(C)C1CCC(c2[nH]ncc2CNC(CC2=NCCO2)c2ccc(S(C)(=O)=O)cc2)CC1,YIXFJOIYKCPONY-UHFFFAOYSA-N
+rxn:2:81883:106485,COc1ccc(OC)c(C(CC2=NCCO2)NC(c2cccc(C)c2)C(C)S(C)(=O)=O)c1,PIDYRVSUMQROCA-UHFFFAOYSA-N
+rxn:2:82410:78954,Cc1nc2c(n1C)CCCC2C(NC(C#C[Si](C)(C)C)CCc1ccccc1)C1CC1,HBCMVJUOKMTCJU-UHFFFAOYSA-N
+rxn:2:82465:132258,Cc1cccc(C(NC2CCCN(C3CC3)C2(C)C)C(C)S(C)(=O)=O)c1,ZHVXJYAGVRJYRE-UHFFFAOYSA-N
+rxn:2:82482:128727,CCC(CN1CCN(C(C)(C)C)CC1)Nc1ccc(C2(S(C)(=O)=O)CC2)nc1,HXOQIXRRQQTPGI-UHFFFAOYSA-N
+rxn:2:82579:140699,CCCC(CS(=O)(=O)F)Nc1ccc(N2CCN(C)CC2)cc1OCC,CEMGHOJLRZQONH-UHFFFAOYSA-N
+rxn:2:82579:161072,CCOc1cc(N2CCN(C)CC2)ccc1NC(C)c1ccc(OC)c(CS(C)(=O)=O)c1,VWIXLPMAIWGISR-UHFFFAOYSA-N
+rxn:2:82665:130540,CCC(NCC(CC(C)(C)C)OC)c1ccc(N2CCC(F)(F)C2)cc1,FGFPCXGYTUQLKN-UHFFFAOYSA-N
+rxn:2:82665:83234,CCC(NCC1CC(S(C)(=O)=O)C1)c1ccc(N2CCC(F)(F)C2)cc1,WRFMYRRHBIHUGL-UHFFFAOYSA-N
+rxn:2:82839:106485,COc1ccc(OC)c(C(CC2=NCCO2)NCC(F)(F)CS(C)(=O)=O)c1,FALWSQSWZVTNLB-UHFFFAOYSA-N
+rxn:2:83028:79791,CSc1ccc(C(CS(C)(=O)=O)NC(C)CN2CCC(N(C)C)CC2)cc1,BXRGYXNWWGYHMD-UHFFFAOYSA-N
+rxn:2:83234:127780,CCC(NCC1CC(S(C)(=O)=O)C1)c1ccc(N2CCC(F)(F)CC2)cc1,WGYGMILYMHEINW-UHFFFAOYSA-N
+rxn:2:83277:103498,Cc1ccc(C(CC(C)C)Nc2c(S(C)(=O)=O)cnn2C2CCC2)cc1N1CCCCC1,ILGWCEODWWMHAX-UHFFFAOYSA-N
+rxn:2:83277:140579,Cc1cc(N2CCN(C)CC2)c(C)cc1C(C)Nc1c(S(C)(=O)=O)cnn1C1CCC1,SMTMAWSHKDRPCN-UHFFFAOYSA-N
+rxn:2:83277:80618,CCC(C)c1ccc(C(C#CN2CCCC2)Nc2c(S(C)(=O)=O)cnn2C2CCC2)cc1,JTJCTMMLCDGVDT-UHFFFAOYSA-N
+rxn:2:83350:130682,CC(C)(C)[C@H]1CCC[C@H](NC(c2ccccc2)C2CN3CCC2CC3)C1,TXSLQDMCDBSQSV-SIYKVTCMSA-N
+rxn:2:83848:117066,CC(Nc1nc(N(C)C2C3CC4CC(C3)CC2C4)no1)c1ccc(OS(=O)(=O)[O-])cc1,KENJPMRULWKILW-UHFFFAOYSA-M
+rxn:2:83919:124617,CCC(CC)C(Nc1nc(N2CCCC2)nc2c1CCCC2)c1ccc(S(C)(=O)=O)cc1,MRUZBKHTSPDVEF-UHFFFAOYSA-N
+rxn:2:84015:98278,CC1(C)C2CC[C@]1(CS(=O)(=O)[O-])C(NCCc1ccc(S(=O)(=O)F)cc1)C2,KAZSCRTZHLXMBE-PVARCSIZSA-M
+rxn:2:84015:99736,CC1(C)C2CC[C@]1(CS(=O)(=O)[O-])C(NCc1ccc(S(=O)(=O)F)cc1)C2,YSGNGTPMMLIJKJ-PGEKIEPBSA-M
+rxn:2:84217:100348,CCN1CCN(c2ccc(C(C)NCC(C)(C)CS(=O)(=O)F)cc2)CC1,ZJWPUCJXPFLJGB-UHFFFAOYSA-N
+rxn:2:84217:146871,CC1(C)Cc2csc(S(C)(=O)=O)c2C(NCC(C)(C)CS(=O)(=O)F)C1,QUHPFGATAKXJLE-UHFFFAOYSA-N
+rxn:2:84217:155159,CC(C)(CNC(CC1=NCCO1)c1ccc(S(C)(=O)=O)cc1)CS(=O)(=O)F,ZOTQRAFBQWSUOP-UHFFFAOYSA-N
+rxn:2:84217:79130,CC(C)COc1cncc(N2CCC(NCC(C)(C)CS(=O)(=O)F)CC2)c1,VBQLJNWHHNLKGU-UHFFFAOYSA-N
+rxn:2:84369:98107,Cc1nc(N2C(C)CCCC2C)nc(C)c1C(C)Nc1c(S(C)(=O)=O)cnn1C1CC1,LNFUDUBDYQSSPX-UHFFFAOYSA-N
+rxn:2:84530:122080,CC(CCS(=O)(=O)F)NC12CCC(CN(C)C)(CC1)CC2,NHJMWJDJCBDNPV-UHFFFAOYSA-N
+rxn:2:84875:108190,CC1CCN(c2ccc(C(C)NC3CCC[Si](C)(C)CC3)cc2)C(C)C1,OETOCXCZGNFLLT-UHFFFAOYSA-N
+rxn:2:85452:107703,CCC(CC)CN1CCC(NC(CS(C)(=O)=O)c2ccc(OC)cc2)CC1,MIDQXINANNFVPN-UHFFFAOYSA-N
+rxn:2:85575:101788,CCN1CCN(c2nc(C)c(C(C)NCc3ccc(N4CCS(=O)(=O)CC4)cc3)c(C)n2)CC1,ITDXKMSRUIPDHS-UHFFFAOYSA-N
+rxn:2:85575:149518,CC(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)c1ccc(N2CCS(=O)(=O)CC2)cc1,OFELSZZBRJFZFK-UHFFFAOYSA-N
+rxn:2:85673:161072,COc1ccc(NC(C)c2ccc(OC)c(CS(C)(=O)=O)c2)c(OC2CCN(C)CC2)c1,JEZRGEVYKIIECY-UHFFFAOYSA-N
+rxn:2:85884:119063,CC(C)N1CCCc2ccc(C(NCc3nc(C4(S(C)(=O)=O)CC4)no3)C3CC3)cc21,KPVODVPMKPGLKK-UHFFFAOYSA-N
+rxn:2:86501:160378,CC1CCC(c2noc(C3(NC4CCc5cccc(-c6cccc(S(C)(=O)=O)c6)c54)CCCC3)n2)CC1,PMDXKOANVMSXFM-UHFFFAOYSA-N
+rxn:2:86554:155159,CC1CCC(N(C)C(CNC(CC2=NCCO2)c2ccc(S(C)(=O)=O)cc2)c2ccncc2)CC1,PPRPIVRQQSPJQS-UHFFFAOYSA-N
+rxn:2:86816:154391,CC(CCCCn1c(=O)c2nc[nH]c2n(C)c1=O)NCC1(Cc2ccncc2)CCC(F)(F)CC1,XCTQNNJMTNFACZ-UHFFFAOYSA-N
+rxn:2:87070:147241,CC(NCC1(C(C)C)N=N1)c1ccc(OC2CS(=O)(=O)CC2N(C)C)cc1,IPZWYIRXHDTKFL-UHFFFAOYSA-N
+rxn:2:87110:109970,CSc1nnc(C(Nc2cc(S(C)(=O)=O)ccc2OCC2CC2)C(C)(C)C)n1C1CC1,VZSKXEULJODLFB-UHFFFAOYSA-N
+rxn:2:87163:155159,CS(=O)(=O)c1ccc(C(CC2=NCCO2)Nc2ccnn2C2CCS(=O)(=O)CC2)cc1,SCYGKXZJCPFUSB-UHFFFAOYSA-N
+rxn:2:87195:67141,CC(CCN(C)c1ccc(S(C)(=O)=O)cc1)Nc1c(S(C)(=O)=O)cnn1CC1CCC1,YUYLHSNPEAPOKG-UHFFFAOYSA-N
+rxn:2:87276:155159,CC1CCN(c2cccc(CNC(CC3=NCCO3)c3ccc(S(C)(=O)=O)cc3)n2)CC1,NVXIBMMPPYVIEI-UHFFFAOYSA-N
+rxn:2:88035:134928,CC(C)CC(NCCC1(n2ccnn2)CCS(=O)(=O)CC1)c1cccc(N2CCCC2)c1,APSQOFSCFIFJMW-UHFFFAOYSA-N
+rxn:2:88035:155159,CS(=O)(=O)c1ccc(C(CC2=NCCO2)NCCC2(n3ccnn3)CCS(=O)(=O)CC2)cc1,MGYYKERHTQWRDA-UHFFFAOYSA-N
+rxn:2:88248:100645,CC(C)Oc1ccc(N2CCC(Nc3c(S(C)(=O)=O)cnn3C3CCOCC3)C2(C)C)cc1,FKHDKBKVXDXDAR-UHFFFAOYSA-N
+rxn:2:88248:109970,CSc1nnc(C(Nc2c(S(C)(=O)=O)cnn2C2CCOCC2)C(C)(C)C)n1C1CC1,GFGPMZOLTDNFMB-UHFFFAOYSA-N
+rxn:2:88353:155159,CN(C)C1CCN(c2ccncc2NC(CC2=NCCO2)c2ccc(S(C)(=O)=O)cc2)C1,ZQOSZMOSZUAKDV-UHFFFAOYSA-N
+rxn:2:88502:141967,CC1(C)C(C[Si](C)(C)C)CC1Nc1ccc(N2CCC(F)(F)CC2)nc1,HZTXNQQDTYMLTN-UHFFFAOYSA-N
+rxn:2:88564:146586,CC(C)c1cccc(C(C)n2ncnc2NC2C3(C)CCC4C3(C)COC42S(=O)(=O)[O-])c1,UCEBNKACVGVAEL-UHFFFAOYSA-M
+rxn:2:88564:152325,Cc1ccc(-n2nnnc2C(C)C)c(NC2C3(C)CCC4C3(C)COC42S(=O)(=O)[O-])c1,WEASNPPSJVJBQB-UHFFFAOYSA-M
+rxn:2:88564:163171,Cc1ccc(C)c(C(C)n2ncnc2NC2C3(C)CCC4C3(C)COC42S(=O)(=O)[O-])c1,GGDWBABUFFDZAS-UHFFFAOYSA-M
+rxn:2:88985:147241,CC(Nc1nc(N2CCOCC2)nn1C)c1ccc(OC2CS(=O)(=O)CC2N(C)C)cc1,LZZRDPVMLBMODL-UHFFFAOYSA-N
+rxn:2:89085:107703,COc1ccc(C(CS(C)(=O)=O)NC2(C(C)C)CN3CCC2CC3)cc1,LTYLCDYUTWNDBG-UHFFFAOYSA-N
+rxn:2:89089:160422,CS(=O)(=O)c1ccc(N2CCC(NCCC3CC3c3ccc(S(=O)(=O)F)cc3)CC2)cc1,CGOUQOQVYLBAHD-UHFFFAOYSA-N
+rxn:2:89208:139476,CC(CCS(C)(=O)=O)NC(c1ccc(N2CCCCC2)cc1)C(C)(C)C,OTPKLFPRTIKHRJ-UHFFFAOYSA-N
+rxn:2:89276:125295,CCN(CC)CC#CC(C)(C)NC1CC(CS(=O)(=O)F)C1,KYAGZAHUXNWGBQ-UHFFFAOYSA-N
+rxn:2:89425:78954,CCc1c(C2CC2)nn(CC2CCC2)c1NC(C#C[Si](C)(C)C)CCc1ccccc1,WBTDVGBSIVSZBN-UHFFFAOYSA-N
+rxn:2:89426:107703,COc1ccc(C(CS(C)(=O)=O)NC(C)(C)C(C2CCCCC2)N(C)C)cc1,MTOCVSSHZOKMCR-UHFFFAOYSA-N
+rxn:2:89524:121598,CC1CCN(C(CNC(c2cccc(S(C)(=O)=O)c2)C2CC2)c2ccc3c(c2)OCO3)C1,HQUWDTDJWSKOTH-UHFFFAOYSA-N
+rxn:2:89524:125295,CC1CCN(C(CNC2CC(CS(=O)(=O)F)C2)c2ccc3c(c2)OCO3)C1,JLXMRPYRTYBPKO-UHFFFAOYSA-N
+rxn:2:90027:155634,Cc1cc(NC(c2ccc(S(=O)(=O)C(C)C)cc2)C2CCC2)cnc1N1CCC(C)(C)CC1,OPLWBNYMNOTVKR-UHFFFAOYSA-N
+rxn:2:90147:117618,CC(C)C(CCN1CCSCC1)NC(c1ccc(S(=O)(=O)F)cc1)C1CC1,HLBLELGHMXSAKY-UHFFFAOYSA-N
+rxn:2:90565:78954,CCc1cc(N2CCC(NC(C#C[Si](C)(C)C)CCc3ccccc3)CC2)nc(C2CC2)n1,JZFGLLPLCMWRAX-UHFFFAOYSA-N
+rxn:2:90742:107703,COc1ccc(C(CS(C)(=O)=O)NCC(C)(C)C(F)(F)C2CCC2)cc1,WHXHIVCMDYLTAS-UHFFFAOYSA-N
+rxn:2:90902:160422,CS(=O)(=O)c1ccc(N2CCC(NCc3ccnc(N4CCS(=O)(=O)CC4)c3)CC2)cc1,XAGOXXHIDYYTPT-UHFFFAOYSA-N
+rxn:2:91794:79791,CSc1ccc(C(CS(C)(=O)=O)NCC(C)CN2CCN(C)CC2)cc1,ZCWYBCLWXXEIAA-UHFFFAOYSA-N
+rxn:2:92303:152220,CCn1c(C)cc(C(CS(C)(=O)=O)NCc2cccnc2N2CCCN(C)CC2)c1C,NEWRCXFSRYVKRK-UHFFFAOYSA-N
+rxn:2:92661:107703,COc1ccc(C(CS(C)(=O)=O)NC(C)(C)CN(C)C2CCN(C)CC2)cc1,WWBFUHDHSCDFKM-UHFFFAOYSA-N
+rxn:2:93155:107703,COc1ccc(C(CS(C)(=O)=O)NCC(C)(C)C2CCCC(F)(F)C2)cc1,PYFNNLKXUOYNQH-UHFFFAOYSA-N
+rxn:2:93494:78954,CCc1cc(N2CCC(NC(C#C[Si](C)(C)C)CCc3ccccc3)C2)nc(C2CC2)n1,OWLYUEHSPODALZ-UHFFFAOYSA-N
+rxn:2:93697:78954,CCCn1nc(C2CCC2)c(C2CC2)c1NC(C#C[Si](C)(C)C)CCc1ccccc1,AUMIKSMDBJOKRE-UHFFFAOYSA-N
+rxn:2:93884:108190,CC1CCN(c2ccc(C(C)NCC3(CS(C)(=O)=O)CC3)cc2)C(C)C1,BPWSPZBXFBAPAI-UHFFFAOYSA-N
+rxn:2:93933:131663,Cc1cccc(C(CCS(C)(=O)=O)NCC2(F)CCN(C3CC3)CC2)c1,NXEDDDSLSMGUMR-UHFFFAOYSA-N
+rxn:2:93964:126600,Cc1ccc(C(C)NCC(F)(F)CN2CCCN(C)CC2)c(OS(=O)(=O)F)c1,NCTBHWXACBPQCF-UHFFFAOYSA-N
+rxn:2:93964:79791,CSc1ccc(C(CS(C)(=O)=O)NCC(F)(F)CN2CCCN(C)CC2)cc1,ZMIRMWSSGWCPIX-UHFFFAOYSA-N
+rxn:2:93983:144460,CCC(NC(C)c1nnc(C)n1C1CC1)c1cccc(C2C(CSC(C)=O)C2(F)F)c1,WRCRTXXDJWMXDT-UHFFFAOYSA-N
+rxn:2:93983:149822,CCC(NC(C)c1nnc(C)n1C1CC1)c1ccc(C2C(CSC(C)=O)C2(F)F)cc1,DBRGYBHCIKDYOP-UHFFFAOYSA-N
+rxn:2:94197:107703,CCC(NC(CS(C)(=O)=O)c1ccc(OC)cc1)C1CN2CCC1CC2,KMTWKVPLQCUUPN-UHFFFAOYSA-N
+rxn:2:94483:147291,CN1CCN(CCC(Nc2c(S(C)(=O)=O)cnn2C)c2ccc3c(c2)OCCO3)CC1,NWUKVDNRKOZONI-UHFFFAOYSA-N
+rxn:2:94483:163379,Cc1ccc2c(c1)C(Nc1c(S(C)(=O)=O)cnn1C)C(CN1CCN(C)CC1)CCO2,CVEPCJSJBXYIRP-UHFFFAOYSA-N
+rxn:2:94580:78954,CC(CCc1nc(C2CCN(C)C2)c[nH]1)NC(C#C[Si](C)(C)C)CCc1ccccc1,FFFYQGXFRDUQGP-UHFFFAOYSA-N
+rxn:2:95576:79791,CSc1ccc(C(CS(C)(=O)=O)NCc2ccnc(N3CCN(C4CCC4)CC3)n2)cc1,KRQBZNMWWWBVAU-UHFFFAOYSA-N
+rxn:2:95712:104958,CCCS(=O)(=O)c1ccc(C(CC)NCc2c(N3CCCN(C)CC3)nnc(C)c2C)cc1,WSGYWHUXIWCWAE-UHFFFAOYSA-N
+rxn:2:95712:107703,COc1ccc(C(CS(C)(=O)=O)NCc2c(N3CCCN(C)CC3)nnc(C)c2C)cc1,SWVNTTLSGPXPFG-UHFFFAOYSA-N
+rxn:2:95712:86764,Cc1ccccc1C(CCS(C)(=O)=O)NCc1c(N2CCCN(C)CC2)nnc(C)c1C,MOKDVLQQDPZTEN-UHFFFAOYSA-N
+rxn:2:95784:91291,Cc1ccc(C(CCS(C)(=O)=O)NCC2(C(C)C)CCN(C)CC2)cc1,JYMMKCSNLJVBLT-UHFFFAOYSA-N
+rxn:2:95886:107703,COc1ccc(C(CS(C)(=O)=O)NCC(C)(C)N2CCN(C)CC2)cc1,XGUCQRBTQWPXLX-UHFFFAOYSA-N
+rxn:2:96148:155159,CN1CCN(C)CC(NC(CC2=NCCO2)c2ccc(S(C)(=O)=O)cc2)C1,ULEMCKDNSIWCDA-UHFFFAOYSA-N
+rxn:2:96199:90147,CC(C)CC(CNC(c1ccc(S(=O)(=O)F)cc1)C1CC1)N1CCS(=O)(=O)CC1,ZQJKAGKCSFRBNM-UHFFFAOYSA-N
+rxn:2:96422:82250,CCC(C)(C)Cn1cnc(NC2C[C@@H]3CC[C@@]2(CS(=O)(=O)F)C3(C)C)n1,ZTKIGLZNLBGWDS-LWINWCPBSA-N
+rxn:2:96480:86456,CC(C)(C)CC(CNC1CC(C[Si](C)(C)C)C1)N1CCc2ccccc21,DCFMDLXXYWSBJS-UHFFFAOYSA-N
+rxn:2:97231:107703,COc1ccc(C(CS(C)(=O)=O)NCCC2CCC[Si](C)(C)CC2)cc1,CPPNSJKRTKXGTA-UHFFFAOYSA-N
+rxn:2:97897:107703,CCc1nn(C2CCN(C)CC2)c(NC(CS(C)(=O)=O)c2ccc(OC)cc2)c1CC,FUKVMUWEIVYINB-UHFFFAOYSA-N
+rxn:2:97965:78954,CCc1c(C2CCC2)nn(C2CCCC2)c1NC(C#C[Si](C)(C)C)CCc1ccccc1,RHAAOKVJGCWHFU-UHFFFAOYSA-N
+rxn:2:98131:142505,CC(=O)c1ccc(C2C(CCSC(C)Nc3nc(=O)n(C4CCCCC4)c(=O)n3C)C2(F)F)nc1,TUTHLMBKTRVQPB-UHFFFAOYSA-N
+rxn:2:98725:78589,CCCN1CCN(c2ccc(OC)cc2NC(CCS(=O)(=O)F)C(C)C)CC1,AZCDTMWKRRYTOG-UHFFFAOYSA-N
+rxn:2:98822:155159,CS(=O)(=O)c1ccc(C(CC2=NCCO2)NCC2(F)CCC(F)(F)CC2)cc1,PEDYOXDHQKPIOB-UHFFFAOYSA-N
+rxn:2:98901:103302,CCC(NCCC(C)(C)CS(C)(=O)=O)c1ccc(N2CCC(C)CC2)cc1,KXFVGAZIDHTILL-UHFFFAOYSA-N
+rxn:2:98901:106246,Cc1ccc(C(CC2=NCCO2)NCCC(C)(C)CS(C)(=O)=O)cc1C,NXXRXJGMBDKDFA-UHFFFAOYSA-N
+rxn:2:98901:95293,CC(C)(CCNC1CC(C)(C)Oc2cc(N3CCCC3)ccc21)CS(C)(=O)=O,JOYMXAZHMGUSLV-UHFFFAOYSA-N
+rxn:2:98939:107052,CCC(Nc1c(S(C)(=O)=O)cnn1CCC(C)(C)C)c1ccc(N2CCCCCC2)cc1,BQPIOQHTFLTXRS-UHFFFAOYSA-N
+rxn:2:98939:140699,CCCC(CS(=O)(=O)F)Nc1c(S(C)(=O)=O)cnn1CCC(C)(C)C,LZISLTHHJMRMDA-UHFFFAOYSA-N
+rxn:2:98949:107703,COc1ccc(C(CS(C)(=O)=O)NC(C)(C)CCN2CCN(C)CC2)cc1,OXALLHHSSABFEW-UHFFFAOYSA-N
+rxn:2:99213:101387,Cc1ccccc1C(NC1CC(F)Cn2nc(C3CCCCC3)nc21)C(C)S(C)(=O)=O,VOBQQUAZCFXIRJ-UHFFFAOYSA-N
+rxn:2:99213:121598,CS(=O)(=O)c1cccc(C(NC2CC(F)Cn3nc(C4CCCCC4)nc32)C2CC2)c1,XFSNRKQYLZSZBJ-UHFFFAOYSA-N
+rxn:2:99253:78954,CCn1nc(C2CCC2)c(C2CCC2)c1NC(C#C[Si](C)(C)C)CCc1ccccc1,XCJIGWXOTHKXKX-UHFFFAOYSA-N
+rxn:2:99484:144237,CC(=O)c1cncc(C2C(CSC(C)Nc3c(C)c(C4CCCC4)nn3C)C2(F)F)c1,HODMNIYNWRZUFK-UHFFFAOYSA-N
+rxn:2:99899:141967,CSc1ccc(C2C(CNC3CC(C[Si](C)(C)C)C3(C)C)C2(F)F)cc1,WCOMESPSAVOTAS-UHFFFAOYSA-N