diff --git "a/B1WC68_molecules.csv" "b/B1WC68_molecules.csv"
--- "a/B1WC68_molecules.csv"
+++ "b/B1WC68_molecules.csv"
@@ -78344,3 +78344,2507 @@ rxn:5:227974:178295:227529,COC(=O)c1ccc(-c2ccc(-c3c(C)cc(OC)cc3C)c(C3(C(=O)OC)CC
 rxn:5:227989:178295:227298,CC#Cc1ccc(F)c(-c2ccc(-c3cc(F)ccc3CN(C)C)cc2C2(C(=O)OC)CCC(=O)CC2)c1,MJGYMZLSBZTAQW-UHFFFAOYSA-N
 rxn:5:227998:178295:227353,COC(=O)C1(c2cc(-c3c(C)cc(OC)cc3OC)ccc2-c2ccc(F)cc2C2CC2)CCC(=O)CC1,IHEGAFQERRFNES-UHFFFAOYSA-N
 rxn:5:228000:178295:226973,COC(=O)C1(c2cc(-c3ccc4c(c3)C(C)(C)CO4)ccc2-c2cc(C)c(C)cc2OC)CCC(=O)CC1,BTCPLKIJWZVYOI-UHFFFAOYSA-N
+rxn:4:173435:222818,COC(=O)c1cc(OC)c(-c2cc(C(=O)OC)c(NC(C)=O)cc2F)c(OCC2CC2)c1,VMGIPFATHYOOEP-UHFFFAOYSA-N
+rxn:4:173509:224420,Cc1cc2c(cc1-c1cc(OCC3CC3)cc(C(=O)OC(C)(C)C)c1)C(C)(C)CCC2(C)C,FVTAXUBVJCLDAG-UHFFFAOYSA-N
+rxn:4:173575:226025,CC1(C)COC(CCCCC(=O)c2ccc(-c3cnc(OC4CCOC4)nc3Cl)cc2)OC1,YYMHMMBCLYVOLB-UHFFFAOYSA-N
+rxn:4:173590:223075,CCCCOc1c(-c2ccc(NS(=O)(=O)C3CC3)cc2)cc(C(C)(C)C)cc1C(C)(C)C,NBELUXQKUXCPDJ-UHFFFAOYSA-N
+rxn:4:173636:225758,COC(=O)COc1ccc2c(c1)OC(=Cc1cc(-c3ccncc3C(=O)OC(C)(C)C)ccc1OC)C2=O,RDUWIVQTTRKDFA-UHFFFAOYSA-N
+rxn:4:173650:223866,CCOC(=O)C(C)Oc1ccc2c(c1)OC(=Cc1cccc(-c3ccccc3CN3C(C)(C)CCCC3(C)C)c1)C2=O,KQZVVJMZLAULLY-UHFFFAOYSA-N
+rxn:4:173656:222867,CCOC(=O)C(C)Oc1ccc2c(c1)OC(=Cc1ccc(-c3ccc(NC(=O)OC(C)(C)C)cc3)cc1)C2=O,IBJVOFCGRVFXEO-UHFFFAOYSA-N
+rxn:4:173699:224420,COc1ccccc1C=CC=C1Oc2cc(OCc3ccc(-c4cc5c(cc4C)C(C)(C)CCC5(C)C)cc3)ccc2C1=O,JJOHYUGBHKTGMR-UHFFFAOYSA-N
+rxn:4:173723:222811,CC(C)(C)OC(=O)Nc1cc(-c2ccc(C(=O)COS(=O)(=O)C(F)(F)F)cc2)cc(Cl)n1,JWGZAORLTDYKFD-UHFFFAOYSA-N
+rxn:4:173723:223504,CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc(C(=O)COS(=O)(=O)C(F)(F)F)cc3)cc2[N+](=O)[O-])CC1,KAHJCFDCLNGKQA-UHFFFAOYSA-N
+rxn:4:173723:223541,O=C(COS(=O)(=O)C(F)(F)F)c1ccc(-c2cc(F)c(F)cc2S(=O)(=O)N2CCC3(CC2)OCCO3)cc1,RBWSBYGIENVQEI-UHFFFAOYSA-N
+rxn:4:173723:223695,O=C(COS(=O)(=O)C(F)(F)F)c1ccc(-c2cccc(S(=O)(=O)N3CCC4(CC3)OCCO4)c2)cc1,DHMNSAPBNYPRDT-UHFFFAOYSA-N
+rxn:4:173763:222546,COC(=O)C(=O)CC(=O)c1ccc(-c2ccc(OCCNC3CCCCC3)c(F)c2)cc1,KZVHOEZBWWSZIS-UHFFFAOYSA-N
+rxn:4:173763:223573,COC(=O)C(=O)CC(=O)c1ccc(-c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1,DBALPUBXCSMUTL-UHFFFAOYSA-N
+rxn:4:173763:223575,COC(=O)C(=O)CC(=O)c1ccc(-c2ccccc2CN2CCN(C(=O)OC(C)(C)C)CC2)cc1,DWVVSTPTVGDPER-UHFFFAOYSA-N
+rxn:4:173763:223815,COC(=O)C(=O)CC(=O)c1ccc(-c2ccc(Cl)c(CN3CCC4(CC3)OCCO4)c2)cc1,CBCINDOBUQKZDU-UHFFFAOYSA-N
+rxn:4:173763:223867,COC(=O)C(=O)CC(=O)c1ccc(-c2cccc(OCCCN3CCC(C)CC3)c2)cc1,GCMCUJOWBMGKBE-UHFFFAOYSA-N
+rxn:4:173763:223888,COC(=O)C(=O)CC(=O)c1ccc(-c2ccc3c(c2)N(C(=O)OC(C)(C)C)CCC3)cc1,AQNTVMNMJFVQQG-UHFFFAOYSA-N
+rxn:4:173763:223889,COC(=O)C(=O)CC(=O)c1ccc(-c2cccc3c2CN(C(=O)OC(C)(C)C)CC3)cc1,KJHOHBWDFYBNIE-UHFFFAOYSA-N
+rxn:4:173763:223903,COC(=O)C(=O)CC(=O)c1ccc(-c2ccccc2CCC(=O)N2CCC(=O)CC2)cc1,FMEGTCXYJHFVIX-UHFFFAOYSA-N
+rxn:4:173797:224681,COC(=O)c1c(F)cc(-c2ccc(C(=O)N3CCCCC3)c(F)c2)cc1OCC(F)(F)F,NHPLZPSJMFRMHK-UHFFFAOYSA-N
+rxn:4:173799:224325,CS(=O)(=O)N1CC=C(c2ccc(-c3ccc(OCC(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)CC1,IYLVJIJFTBKIAP-UHFFFAOYSA-N
+rxn:4:173802:222632,O=C(NCCN1CCCC1)c1cccc(-c2ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc2)c1,YLEMSUJRYKTNCR-UHFFFAOYSA-N
+rxn:4:173802:222968,CC(C)CNC(=O)c1ccc(-c2ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc2)cc1,XIFBGKXANQZMEK-UHFFFAOYSA-N
+rxn:4:173802:223009,O=S(=O)(OC(c1ccc(-c2cc(Cl)cc(C3CCNCC3)c2)cc1)C(F)(F)F)C(F)(F)F,IRNYLHHHPWEDCL-UHFFFAOYSA-N
+rxn:4:173802:223099,O=C(Nc1cccc(-c2ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc2)c1)C(F)(F)F,SOUNUKNOHSQXSX-UHFFFAOYSA-N
+rxn:4:173802:223829,CCN1CCN(S(=O)(=O)c2ccc(C)c(-c3ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc3)c2)CC1,PRUCQDDSNLAAHG-UHFFFAOYSA-N
+rxn:4:173802:223836,COc1ncnc2c1cc(-c1ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc1)n2C(=O)OC(C)(C)C,WZHLJMTZTIUPTB-UHFFFAOYSA-N
+rxn:4:173802:223993,Cc1cc(-c2ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc2)ccc1S(=O)(=O)N1CCN(C)CC1,LNADALHORMDFLX-UHFFFAOYSA-N
+rxn:4:173802:224101,CC1CCN(CCOc2cccc(-c3ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc3)c2)CC1,WQNNFWFGWWYGAV-UHFFFAOYSA-N
+rxn:4:173802:224161,CC(C)(C)OC(=O)N1Cc2ccc(-c3ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc3)cc2C1,DYHKEXCKQXHXIK-UHFFFAOYSA-N
+rxn:4:173802:224634,COc1ccc(-c2ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc2)cc1CN1CCOCC1,GRZKNIDATWLDTD-UHFFFAOYSA-N
+rxn:4:173802:225462,CC1CCN(c2cccc(-c3ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc3)c2)CC1,CLKBRVXSYJYUHF-UHFFFAOYSA-N
+rxn:4:173802:225545,CC(C)COC(=O)c1ccccc1-c1ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc1,QCVXWDCCMMJXJF-UHFFFAOYSA-N
+rxn:4:173802:225566,CC1(COc2ccc(-c3ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc3)cc2)COC1,IXPPYKPKKQQAIU-UHFFFAOYSA-N
+rxn:4:173802:225639,CC1CCN(c2ncccc2-c2ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc2)CC1,NJESOALOWRJNLP-UHFFFAOYSA-N
+rxn:4:173802:225656,CC1CCCCN1c1cncc(-c2ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc2)c1,KLWYTUGPZAETOR-UHFFFAOYSA-N
+rxn:4:173802:225724,CN(C)CCOc1ccc(-c2ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc2)cc1F,KMVBIKLZTYQIRP-UHFFFAOYSA-N
+rxn:4:173802:226013,CSc1ccc(OC(F)(F)F)cc1-c1ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc1,MXSAZGDPTGHBCC-UHFFFAOYSA-N
+rxn:4:173804:225305,FC(F)(F)c1ccc(OCC(F)(F)C(F)(F)F)c(-c2cnc(C3CCC3)c(C(F)(F)F)c2)c1,GYIKZAGHSVNHDR-UHFFFAOYSA-N
+rxn:4:173817:223506,COCCCOc1ccccc1-c1cccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1,KTSVMRIIGRWYJY-UHFFFAOYSA-N
+rxn:4:173914:223790,COC(=O)CC(=O)c1ccc(-c2cncc(C3CCCN3C(=O)OC(C)(C)C)c2)c(OC)c1,QRAHQOJWICHLHE-UHFFFAOYSA-N
+rxn:4:174072:222394,CC(C)OCc1ccc(OC(F)(F)F)c(-c2ccc(C(=O)N[C@H]3CC[C@H](O)CC3)cc2)c1,YUOGHHOZAAQITJ-MXVIHJGJSA-N
+rxn:4:174099:222703,CCOC(=O)C(F)(F)c1ccc(-c2ccc(C(F)(F)F)c(C3CCNCC3)c2)cc1CC,KMUSPIMRILRSSL-UHFFFAOYSA-N
+rxn:4:174164:224397,CCOC(=O)C(C)(C)Oc1c(F)cc(-c2ccc(S(=O)(=O)N3CCC(=O)CC3)cc2)cc1F,UNRARTZPCRERCI-UHFFFAOYSA-N
+rxn:4:174369:223504,COc1ccc(C(=O)Oc2ccc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)c([N+](=O)[O-])c3)cc2C(C)=O)cc1,UEPZHBFGGGTRMK-UHFFFAOYSA-N
+rxn:4:174373:224322,COC(=O)c1cc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)ccc1S(=O)(=O)c1ccccc1C(F)(F)F,FAARMBWCXKBUMT-UHFFFAOYSA-N
+rxn:4:174378:224589,COc1ccc(-c2ccc(F)cc2CN2CCC(C)CC2)cc1OCCC1OCCCO1,RYFOSYXKAZFDPX-UHFFFAOYSA-N
+rxn:4:174428:222708,CC(C)CC(=O)NS(=O)(=O)c1ccc(-c2ccc(SC(C)(C)C(=O)OC(C)(C)C)cc2)cc1,WZNMNCMZISFVLY-UHFFFAOYSA-N
+rxn:4:174520:222896,CC(C)(C)OC(=O)NCc1ccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3cccc(S(C)(=O)=O)c3)c2)s1,YMYGEGYWLOIBBK-UHFFFAOYSA-N
+rxn:4:174521:224612,CC(C)(C)OC(=O)c1cc(-c2ccc(OCCN3CCOCC3)cc2)cc(-c2ccc(S(C)(=O)=O)cc2)c1,OICTXMGNXADVJB-UHFFFAOYSA-N
+rxn:4:174522:224992,CC(C)[Si](C#Cc1ccc(-c2ccccc2CN2CCC(=O)CC2)cc1)(C(C)C)C(C)C,SKVPBWMOHDDIMU-UHFFFAOYSA-N
+rxn:4:174524:222718,COc1cc(C=Cc2cccc(-c3cc(S(=O)(=O)N4CCNCC4)ccc3C)c2C)c(C(F)(F)F)cc1C1OCCO1,VZZSWTSCYCZDSH-UHFFFAOYSA-N
+rxn:4:174528:222878,COc1ccc(C)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1-c1ccc(F)c(C(=O)NC(C)(C)C)c1,PVLLNKNYAYLMRT-UHFFFAOYSA-N
+rxn:4:174580:223985,COc1ccc(-c2ccccc2Oc2c(C(F)(F)F)oc3cc(OC(C)=O)ccc3c2=O)cc1S(=O)(=O)N1CCCCC1,GPGYVQPRQALLIW-UHFFFAOYSA-N
+rxn:4:174593:224424,CCCC1CCC(c2ccc(-c3cc4oc(C)c(C(=O)OC)c4cc3OC(=O)C(C)(C)C)cc2)CC1,IORDJQRDMOYNOL-UHFFFAOYSA-N
+rxn:4:174649:222843,COc1ccc(-c2ccc(C)cc2C(=O)NC(C)(C)C)cc1C=C1Oc2cc(OC(=O)C(C)(C)C)ccc2C1=O,INVQJWMYQHZCLA-UHFFFAOYSA-N
+rxn:4:174649:225448,COc1ccc(-c2cc(C)ccc2OC2CCCC2)cc1C=C1Oc2cc(OC(=O)C(C)(C)C)ccc2C1=O,KECLKBJJLWVOKK-UHFFFAOYSA-N
+rxn:4:174655:225570,CCCCCOc1cc2c(cc1-c1cc(C(=O)OC)ccc1C1CC1)C(C)(C)CCC2(C)C,NSHMPYWUVGUODF-UHFFFAOYSA-N
+rxn:4:174655:226486,CCCCCOc1cc2c(cc1-c1ccc(OCC(=O)OC)cc1)C(C)(C)CCC2(C)C,JRZNLSOSJHWJCF-UHFFFAOYSA-N
+rxn:4:174656:223549,CC(C)c1cccc(C(C)C)c1OCc1ccc(-c2cccc3cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c23)cc1,CTNUZULMTUFHMM-UHFFFAOYSA-N
+rxn:4:174742:223640,CCOC12C(=O)c3cc(F)cc(-c4c(OCC(F)(F)F)cccc4C(F)F)c3C(=O)C1C2(C)C,SPYSWBMBBNURLO-UHFFFAOYSA-N
+rxn:4:174750:224161,CC(C)(C)OC(=O)N1Cc2ccc(-c3ccc(Cl)c(OCC(F)(F)C(F)(F)F)c3)cc2C1,GVLYGBKJYHLWIL-UHFFFAOYSA-N
+rxn:4:175001:223559,CCOc1ccc(-c2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)OC(C)(C)C)cc1C(=O)OC,LWYFQRUEOSPUQJ-UHFFFAOYSA-N
+rxn:4:175265:223842,CCS(=O)(=O)c1cc(-c2cc(F)c(F)cc2S(=O)(=O)N2CCC(C)CC2)ccc1C(=O)OC,ZCBOGFIEXJANBE-UHFFFAOYSA-N
+rxn:4:175428:222604,COc1ccc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)cc1S(=O)(=O)NC1CCCC1,UHXDGDHJWJZSDI-UHFFFAOYSA-N
+rxn:4:175457:223598,Fc1cc(-c2ccc(C(F)(F)F)c(OCc3ccccc3)c2)ccc1OCCN1CCC2(CC1)OCCO2,RGKIBNGIEJJKBE-UHFFFAOYSA-N
+rxn:4:175496:223712,CCc1cc(-c2ccc(OC)c(C34CC5CC(CC(C5)C3)C4)c2)cc(C)c1CC(=O)OC,RYVIORDYZZICEN-UHFFFAOYSA-N
+rxn:4:175603:222699,CC(C)(C)OC(=O)c1ccc(-c2ccc(C3CCCNC3)c(C(F)(F)F)c2)c(C(F)(F)F)c1,OKHIPYARMVRIHH-UHFFFAOYSA-N
+rxn:4:175727:224194,CCN1CCN(Cc2ccc(-c3cc(Cl)ccc3OCCC3OCCCO3)cc2Cl)CC1,HDUNTZSAOPVHCK-UHFFFAOYSA-N
+rxn:4:175918:225186,Fc1ccc(-c2ccc(OCC3CCOCC3)cc2C(F)(F)F)cc1CN1CCSCC1,ZJQZQHZGNVVRCC-UHFFFAOYSA-N
+rxn:4:175988:222717,Cc1cc(-c2c(OCC3CCCCC3)cccc2C(F)F)c(S(=O)(=O)NC(C)(C)C)cc1F,VBHIVODKZFKMJF-UHFFFAOYSA-N
+rxn:4:176160:223726,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccccc3-c3ccc(OCC4CCOCC4)cc3)c(F)c2)CC1,XNQNIOIQUCPRII-FBSWEULCSA-N
+rxn:4:176271:222651,CC(C)=CCOc1ccc2c(c1)OC(=Cc1cccc(-c3cc(C(=O)NC4CCCCC4)ccc3F)c1)C2=O,AJPGMOUIAYZHDM-UHFFFAOYSA-N
+rxn:4:176294:224967,COC(=O)c1cc(-c2cccc(C=C3Oc4cc(OC(=O)C(C)(C)C)ccc4C3=O)c2)cc(C(C)(C)C)c1,RDOHMZVTEAYCBV-UHFFFAOYSA-N
+rxn:4:176308:222424,CN(C)c1cccc2c(S(=O)(=O)Nc3cccc(-c4ccccc4C=C4Oc5cc(OC(=O)C6CCCCC6)ccc5C4=O)c3)cccc12,DBJYIBNZMNKCFM-UHFFFAOYSA-N
+rxn:4:176429:223814,Fc1cc(CN2CCC3(CC2)OCCO3)ccc1-c1ccc(C(F)(F)F)c(OC(F)F)c1,SVILOOWDVGZJOD-UHFFFAOYSA-N
+rxn:4:176727:223784,CCN1CCN(CCOc2ccc(-c3cc(F)c(C(F)(F)F)c(C(=O)OC)c3)cc2F)CC1,UNSSNTLQIQFMHT-UHFFFAOYSA-N
+rxn:4:176796:223559,COc1ccc(OC(C)=O)cc1-c1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)OC(C)(C)C,JPKIJHMOWHLGRV-UHFFFAOYSA-N
+rxn:4:178123:223892,COC(=O)c1c(F)cc(C(C)(C)C)cc1-c1ccc(OCCCN2CCN(C)CC2)cc1,RXOMGUFRKQXSBQ-UHFFFAOYSA-N
+rxn:4:178152:224399,FC(F)(F)c1cc(OC2CCOCC2)cc(-c2ccc(N3CCOCC3)cc2C(F)(F)F)c1,FKDHHTQNIUWGRS-UHFFFAOYSA-N
+rxn:4:178371:224174,CCN(C(=O)OC(C)(C)C)c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2OC)cc1,XYGMMMGQKQDDBN-UHFFFAOYSA-N
+rxn:4:178372:222825,CC(C)(C)NS(=O)(=O)c1ccc(Cl)cc1-c1ccc(CC2CC(C(C)(C)C)CCC2=O)cc1,ZUMPMGNTLXLUDR-UHFFFAOYSA-N
+rxn:4:178372:224420,Cc1cc2c(cc1-c1ccc(CC3CC(C(C)(C)C)CCC3=O)cc1)C(C)(C)CCC2(C)C,BLPMEMIGESLHHB-UHFFFAOYSA-N
+rxn:4:178384:224143,COc1cccc(OC)c1-c1ccccc1-c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1,LDPIVLMWSMSIQB-UHFFFAOYSA-N
+rxn:4:178384:227019,CC(C)(C#N)c1cccc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c1,PHPQNMLQNGTHAJ-UHFFFAOYSA-N
+rxn:4:178384:228848,Cc1cc(F)c(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(Cl)c1,TVAKYZDOHILAHS-UHFFFAOYSA-N
+rxn:4:178384:229018,Cc1ccnc(C)c1-c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1,DLKUGGPBTITPJX-UHFFFAOYSA-N
+rxn:4:178597:226443,Cc1nc(-c2cccs2)ccc1-c1ccc(OC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1,YOSGOLNPANKODR-UHFFFAOYSA-N
+rxn:4:178597:227494,CCC(C)c1nc(Cl)ncc1-c1ccc(OC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1,VYQORHXZJINLAB-UHFFFAOYSA-N
+rxn:4:178598:224878,COc1cc2c(cc1OC)C1CCCCC1OC2c1cccc(-c2ccccc2COC2CCCCC2)c1,JRNZMFXSFJHZDV-UHFFFAOYSA-N
+rxn:4:178600:223525,CC(C)c1cc(-c2c3ccccc3cc3ccccc23)cc(C(C)C)c1-c1cccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1,WOOUHTCTFKDYRX-UHFFFAOYSA-N
+rxn:4:178600:223562,CC(C)c1cc(-c2c3ccccc3cc3ccccc23)cc(C(C)C)c1-c1ccc(CC2CCN(C(=O)OC(C)(C)C)CC2)cc1,CRJJISBQQBMYLC-UHFFFAOYSA-N
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+rxn:4:221152:222584,Cc1nnsc1C(=O)N1CCCC(COc2ncc(-c3ccc(OCCCN4CCNCC4)c(F)c3)cn2)C1,OZKKYCUZSYRCEW-UHFFFAOYSA-N
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+rxn:4:221440:224487,Cc1cc(N2CCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cccc(OCCN5CCCCC5)c4)cc3)CC2)n1,YRILQFSKTDJGAI-UHFFFAOYSA-N
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+rxn:4:221447:222515,Cc1cc(N2CCN(Cc3ccc(-c4ccc(CNS(=O)(=O)c5ccc(Cl)cc5)cc4)cc3)CC2)nc(N2CCOCC2)n1,DBKJDIOXOOMSCW-UHFFFAOYSA-N
+rxn:4:221447:222580,Cc1cc(N2CCN(Cc3ccc(-c4ccc(S(=O)(=O)NC5CC5)c5ccccc45)cc3)CC2)nc(N2CCOCC2)n1,VWDZFXMIAGWGKG-UHFFFAOYSA-N
+rxn:4:221447:223179,CONC(=O)c1cc(-c2ccc(CN3CCN(c4cc(C)nc(N5CCOCC5)n4)CC3)cc2)ccc1F,BVKLAZYNGODGTG-UHFFFAOYSA-N
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+rxn:4:221447:224176,Cc1cc(N2CCN(Cc3ccc(-c4ccc(OCCSC5CCOCC5)cc4)cc3)CC2)nc(N2CCOCC2)n1,LXCRUJSLAVPMNE-UHFFFAOYSA-N
+rxn:4:221449:222412,CNC(=O)Nc1ccc(-c2ccc(S(=O)(=O)N3CCN(c4nc(C)cc(N5CCOCC5)n4)CC3)cc2)cc1,LFWUMAKTPCOXCV-UHFFFAOYSA-N
+rxn:4:221449:222562,Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cccc(C(=O)NCc5cccc(Cl)c5)c4)cc3)CC2)n1,UMECMJGDTSNJCA-UHFFFAOYSA-N
+rxn:4:221449:222649,Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(NC(=O)Oc5ccccc5)cc4)cc3)CC2)n1,KUKVWNHZMVJHAN-UHFFFAOYSA-N
+rxn:4:221449:222693,Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(S(=O)(=O)NC5CCCCC5)cc4)cc3)CC2)n1,HGHKUCZSZLEFLZ-UHFFFAOYSA-N
+rxn:4:221449:222967,Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cccc(C(=O)NCC(C)C)c4)cc3)CC2)n1,RGUXDAWKNDOMGV-UHFFFAOYSA-N
+rxn:4:221449:223110,Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(CNC(C)(C)C)cc4)cc3)CC2)n1,VHQUARIUACVEAZ-UHFFFAOYSA-N
+rxn:4:221449:223118,CCCC(=O)Nc1cccc(-c2ccc(S(=O)(=O)N3CCN(c4nc(C)cc(N5CCOCC5)n4)CC3)cc2)c1,QZIZOKCLEJMGON-UHFFFAOYSA-N
+rxn:4:221449:223140,Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccnc(C5CCCNC5)c4)cc3)CC2)n1,KWXGKNMXJTVWLK-UHFFFAOYSA-N
+rxn:4:221449:223271,CC(=O)Nc1cc(-c2ccc(S(=O)(=O)N3CCN(c4nc(C)cc(N5CCOCC5)n4)CC3)cc2)ccc1F,YSJHWQHZRNJFAV-UHFFFAOYSA-N
+rxn:4:221449:223588,Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cnc(N5CCN(C(=O)OC(C)(C)C)CC5)c(C)c4)cc3)CC2)n1,STZGYZFNSAUYMH-UHFFFAOYSA-N
+rxn:4:221449:223728,CCCCCC1CCC(c2ccc(-c3ccc(S(=O)(=O)N4CCN(c5nc(C)cc(N6CCOCC6)n5)CC4)cc3)c(F)c2)CC1,KJJOJRJTUPRZHB-UHFFFAOYSA-N
+rxn:4:221449:223892,Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(OCCCN5CCN(C)CC5)cc4)cc3)CC2)n1,RPAMTWVRZWTWNA-UHFFFAOYSA-N
+rxn:4:221449:223906,COc1ccc(CSc2ccc(-c3ccc(S(=O)(=O)N4CCN(c5nc(C)cc(N6CCOCC6)n5)CC4)cc3)cc2F)cc1,VJNZBHIEOUEVRR-UHFFFAOYSA-N
+rxn:4:221449:223965,Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(Oc5cccc(C(F)(F)F)c5)cc4)cc3)CC2)n1,MRVKNVATOKWCPZ-UHFFFAOYSA-N
+rxn:4:221449:224201,Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cc(Cl)c(C)nc4OCc4ccccc4)cc3)CC2)n1,SMCSNKVDRQBVTC-UHFFFAOYSA-N
+rxn:4:221449:224622,Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccn(C(=O)OCc5ccccc5)c4)cc3)CC2)n1,RAIMTPOYIHDPNY-UHFFFAOYSA-N
+rxn:4:221449:224671,Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cccc(-c5nnc(C(C)(C)C)o5)c4)cc3)CC2)n1,JKPRJXAUJHXMLT-UHFFFAOYSA-N
+rxn:4:221449:224977,Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(N5CCCCC5)c(C#N)c4)cc3)CC2)n1,HWBZBEVRKYZUNC-UHFFFAOYSA-N
+rxn:4:221449:225220,Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cnc(N5CCCCC5C)c(Cl)c4)cc3)CC2)n1,FSXPMULGAIPUEF-UHFFFAOYSA-N
+rxn:4:221449:225470,Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(N5CCC(C)CC5)cc4)cc3)CC2)n1,PNNDJUGDMBYULI-UHFFFAOYSA-N
+rxn:4:221449:225633,Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(N5CCCCCC5)nc4)cc3)CC2)n1,CKQXIIRTSCKGEB-UHFFFAOYSA-N
+rxn:4:221449:225825,Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(N5CCN(C)CC5)nc4)cc3)CC2)n1,GJXDFPPWMQNLRP-UHFFFAOYSA-N
+rxn:4:221449:225859,Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cnc(N5CCCCC5)c(Cl)c4)cc3)CC2)n1,AFUYVGFJTZLAFS-UHFFFAOYSA-N
+rxn:4:221449:226104,Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cccc(COC(C)(C)C)c4)cc3)CC2)n1,YINVXXOXQSVKGI-UHFFFAOYSA-N
+rxn:4:221449:226544,COC(=O)c1ccc(-c2ccc(S(=O)(=O)N3CCN(c4nc(C)cc(N5CCOCC5)n4)CC3)cc2)c(OC)c1,BWGWKJIVJZUARP-UHFFFAOYSA-N
+rxn:4:221449:226557,CCOc1c(OC)ccc(-c2ccc(S(=O)(=O)N3CCN(c4nc(C)cc(N5CCOCC5)n4)CC3)cc2)c1F,XTHXVKZXGMEUNW-UHFFFAOYSA-N
+rxn:4:221449:227881,CCCOc1ccc(-c2ccc(S(=O)(=O)N3CCN(c4nc(C)cc(N5CCOCC5)n4)CC3)cc2)cc1,ORASUQNJKIVMIE-UHFFFAOYSA-N
+rxn:4:221449:228086,Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cccc(OCC#N)c4)cc3)CC2)n1,OGZQEIXVZVNSJS-UHFFFAOYSA-N
+rxn:4:221449:228099,CCN(C)c1cncc(-c2ccc(S(=O)(=O)N3CCN(c4nc(C)cc(N5CCOCC5)n4)CC3)cc2)c1,MMMKFRQTIVRZIQ-UHFFFAOYSA-N
+rxn:4:221451:227357,CCC(=O)c1cc(-c2ccccc2C(=O)N2CCN(c3nc(C)cc(N4CCCCC4)n3)CC2)ccc1F,AMMKHKWDCIBVSU-UHFFFAOYSA-N
+rxn:4:221452:223753,Cc1cc(N2CCCCC2)nc(N2CCN(C(=O)c3cccc(-c4ccc(C)c(OCCCN5CCN(C)CC5)c4)c3)CC2)n1,AWBIMUOKNPUQAC-UHFFFAOYSA-N
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+rxn:4:221456:224823,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cc(-c5cscn5)cc(C(F)(F)F)c4)cc3)CC2)n1,CYLYEPQLDDVSPY-UHFFFAOYSA-N
+rxn:4:221456:224877,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(COC5CCCCC5)cc4)cc3)CC2)n1,LLGOQEFZMLCKRS-UHFFFAOYSA-N
+rxn:4:221456:224966,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(OCC5CCOCC5)cc4)cc3)CC2)n1,GZGDFYLYFUDJLK-UHFFFAOYSA-N
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+rxn:4:221456:225394,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cc(C5CCC5)cc(C5CC5)c4)cc3)CC2)n1,FXJLOMINQLNHAE-UHFFFAOYSA-N
+rxn:4:221456:225423,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(CCCCN(C)C)cc4)cc3)CC2)n1,OQPGXWCRYXCWQT-UHFFFAOYSA-N
+rxn:4:221456:225506,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc5c(cnn5CC(C)C)c4)cc3)CC2)n1,KBSWESSNMGLSNX-UHFFFAOYSA-N
+rxn:4:221456:225522,CCCCOc1cc(OC)cc(-c2ccc(S(=O)(=O)N3CCN(c4nc(C)cc(N5CCCCC5)n4)CC3)cc2)c1,LGOMDYBFPWVKJI-UHFFFAOYSA-N
+rxn:4:221456:225545,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccccc4C(=O)OCC(C)C)cc3)CC2)n1,NLFMCFBRYFJZQU-UHFFFAOYSA-N
+rxn:4:221456:225567,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(C(=O)OC(C)C)c(C)c4)cc3)CC2)n1,LZRPTLXWCFIFDG-UHFFFAOYSA-N
+rxn:4:221456:225613,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccnc(OC5CCCCC5)c4)cc3)CC2)n1,PWFJZPXSLUROCO-UHFFFAOYSA-N
+rxn:4:221456:225827,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccnc(N5CCN(C)CC5)c4)cc3)CC2)n1,RDRFXARMRGAOFR-UHFFFAOYSA-N
+rxn:4:221456:225829,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cnc(N5CCC(C)CC5)nc4)cc3)CC2)n1,TVMGSDYIOJZVRS-UHFFFAOYSA-N
+rxn:4:221456:225933,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cc(C5CC5)nc(C(F)(F)F)c4)cc3)CC2)n1,LLRZHGQSNOYORU-UHFFFAOYSA-N
+rxn:4:221456:225991,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cc(C(F)(F)F)nn4CC(C)C)cc3)CC2)n1,RPLXCKZGNUVQKL-UHFFFAOYSA-N
+rxn:4:221456:226238,CCCOc1ccc(-c2ccc(S(=O)(=O)N3CCN(c4nc(C)cc(N5CCCCC5)n4)CC3)cc2)cc1C#N,HOFXDMVDFASDLD-UHFFFAOYSA-N
+rxn:4:221456:226275,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cnc(OCC(C)C)c(C)c4)cc3)CC2)n1,RVEQVJKVYVEZCK-UHFFFAOYSA-N
+rxn:4:221456:226324,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cccnc4OC4CCCC4)cc3)CC2)n1,AIPCEYLFUDJLRC-UHFFFAOYSA-N
+rxn:4:221456:226839,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cc(C(F)(F)F)ncc4C#N)cc3)CC2)n1,HHKRMORITQWPEO-UHFFFAOYSA-N
+rxn:4:221456:226989,CCN(CC)c1ccc(-c2ccc(S(=O)(=O)N3CCN(c4nc(C)cc(N5CCCCC5)n4)CC3)cc2)cc1,HYLXFEFDEQWVGV-UHFFFAOYSA-N
+rxn:4:221456:227111,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4c(C)cc(C5CC5)cc4Cl)cc3)CC2)n1,CRQBCPMCIKZDOG-UHFFFAOYSA-N
+rxn:4:221456:227233,COc1cc(-c2ccc(S(=O)(=O)N3CCN(c4nc(C)cc(N5CCCCC5)n4)CC3)cc2)ccc1CC#N,HYGMGOPVWDFLDY-UHFFFAOYSA-N
+rxn:4:221456:227327,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(OC(C)C)c(Cl)c4)cc3)CC2)n1,FPUDRJXCVPIPRX-UHFFFAOYSA-N
+rxn:4:221456:227390,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccnn4C4CCCCC4)cc3)CC2)n1,KUQFEAQVJJSJFH-UHFFFAOYSA-N
+rxn:4:221456:227945,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(N(C)C)c(C)c4)cc3)CC2)n1,DMSLTNIJUXAFHX-UHFFFAOYSA-N
+rxn:4:221456:228083,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cnn(CCC(C)C)c4)cc3)CC2)n1,UTXABKCLCFRDRL-UHFFFAOYSA-N
+rxn:4:221456:228108,CCc1ncc(C#N)cc1-c1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCCCC4)n3)CC2)cc1,LUZWCBRXXAAAIN-UHFFFAOYSA-N
+rxn:4:221456:228111,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(C#N)c(C#N)c4)cc3)CC2)n1,DKZXXTWSNKBEMX-UHFFFAOYSA-N
+rxn:4:221456:228130,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(CC#N)cc4F)cc3)CC2)n1,CGXJATMKAMZHAE-UHFFFAOYSA-N
+rxn:4:221456:228131,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cc(F)cc(CC#N)c4)cc3)CC2)n1,VDAKJVIBLKZYQT-UHFFFAOYSA-N
+rxn:4:221456:228132,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cccc(CC#N)c4F)cc3)CC2)n1,JVPSRRPJXNOEHE-UHFFFAOYSA-N
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+rxn:4:221456:228158,CCOc1cc(F)cc(-c2ccc(S(=O)(=O)N3CCN(c4nc(C)cc(N5CCCCC5)n4)CC3)cc2)c1,XZGFSJJHDDGZAE-UHFFFAOYSA-N
+rxn:4:221456:228163,CCOc1ccc(Cl)c(-c2ccc(S(=O)(=O)N3CCN(c4nc(C)cc(N5CCCCC5)n4)CC3)cc2)c1,KGQBYFGYUWZNHW-UHFFFAOYSA-N
+rxn:4:221456:228165,CCOc1ccc(F)c(-c2ccc(S(=O)(=O)N3CCN(c4nc(C)cc(N5CCCCC5)n4)CC3)cc2)c1,KQVLHNTYZQPITA-UHFFFAOYSA-N
+rxn:4:221456:228166,CCOc1cc(Cl)cc(-c2ccc(S(=O)(=O)N3CCN(c4nc(C)cc(N5CCCCC5)n4)CC3)cc2)c1,BOEXDHUZQVPDHO-UHFFFAOYSA-N
+rxn:4:221456:228167,CCOc1cc(Cl)ccc1-c1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCCCC4)n3)CC2)cc1,ACYIYHHOAHEAHT-UHFFFAOYSA-N
+rxn:4:221456:228170,CCOc1ccc(F)cc1-c1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCCCC4)n3)CC2)cc1,LKMHHOYCGMXTQU-UHFFFAOYSA-N
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+rxn:4:221975:226051,COc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6c(OC(F)(F)F)ccc(F)c6F)cc5)no4)C3C2=O)cc1,HTBHJQXCQXDIMQ-UHFFFAOYSA-N
+rxn:4:221975:226559,COc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6cc(C(=O)OC(C)(C)C)cs6)cc5)no4)C3C2=O)cc1,UDEHJYLJMYNKAJ-UHFFFAOYSA-N
+rxn:4:221975:226837,COc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6c(C)nn(CC(F)(F)F)c6C)cc5)no4)C3C2=O)cc1,RQPSLBFCKCQWMC-UHFFFAOYSA-N
+rxn:4:221982:222388,CC(C)c1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6cccc(NC(=O)Nc7ccc([N+](=O)[O-])cc7)c6)cc5)no4)C3C2=O)cc1,SAXWOFVCVFFHLZ-UHFFFAOYSA-N
+rxn:4:221982:222393,CC(C)c1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6cccc(C(=O)N[C@H]7CC[C@H](O)CC7)c6)cc5)no4)C3C2=O)cc1,SPRMZXDKXIIZNT-BCYBZIRRSA-N
+rxn:4:221982:222516,Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(-c2ccc(-c3noc(CN4N=NC5C(=O)N(c6ccc(C(C)C)cc6)C(=O)C54)n3)cc2)cc1,XJAMOXWGODJQED-UHFFFAOYSA-N
+rxn:4:221982:222582,CC(C)c1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6cccc(C(=O)NCCN7CCOCC7)c6)cc5)no4)C3C2=O)cc1,GKNIECOXEJARGK-UHFFFAOYSA-N
+rxn:4:221982:222775,CC(C)c1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6ccc(CN7CCC(O)CC7)c(F)c6)cc5)no4)C3C2=O)cc1,FRCDAANXQSXGKP-UHFFFAOYSA-N
+rxn:4:221982:222921,Cc1cc(S(=O)(=O)NC(C)C)ccc1-c1ccc(-c2noc(CN3N=NC4C(=O)N(c5ccc(C(C)C)cc5)C(=O)C43)n2)cc1,LLWORZRXHGBYNN-UHFFFAOYSA-N
+rxn:4:221982:222948,CC(C)c1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6cnc(N7CCC(O)CC7)nc6Cl)cc5)no4)C3C2=O)cc1,ORECYRQKIOYWPG-UHFFFAOYSA-N
+rxn:4:221982:223059,CC(C)c1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6ccc(N7CCNCC7)cc6Cl)cc5)no4)C3C2=O)cc1,GWBQNJDFOWSJNP-UHFFFAOYSA-N
+rxn:4:221982:223065,CC(C)c1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6ccc(N7CCNCC7)cc6F)cc5)no4)C3C2=O)cc1,AZFSBDDHPSVHLC-UHFFFAOYSA-N
+rxn:4:221982:223100,CNS(=O)(=O)c1ccc(OC)c(-c2ccc(-c3noc(CN4N=NC5C(=O)N(c6ccc(C(C)C)cc6)C(=O)C54)n3)cc2)c1,JGWUEXXMGOYDQX-UHFFFAOYSA-N
+rxn:4:221982:223107,COc1ncc(-c2ccc(-c3noc(CN4N=NC5C(=O)N(c6ccc(C(C)C)cc6)C(=O)C54)n3)cc2)cc1NS(C)(=O)=O,VTGZXACRHURFFT-UHFFFAOYSA-N
+rxn:4:221982:223127,CC(C)c1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6ccc(CNC7CC7)cc6F)cc5)no4)C3C2=O)cc1,WKZRFCJKTAUIJQ-UHFFFAOYSA-N
+rxn:4:221982:223160,CCNC(=O)c1ccc(-c2ccc(-c3noc(CN4N=NC5C(=O)N(c6ccc(C(C)C)cc6)C(=O)C54)n3)cc2)c(F)c1,QSZUALFYWPOPFX-UHFFFAOYSA-N
+rxn:4:221982:223185,CC(C)c1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6cnc(C7CNCCO7)nc6)cc5)no4)C3C2=O)cc1,LFSWAWKLYKQWGS-UHFFFAOYSA-N
+rxn:4:221982:223188,CNc1cc(C(F)(F)F)c(-c2ccc(-c3noc(CN4N=NC5C(=O)N(c6ccc(C(C)C)cc6)C(=O)C54)n3)cc2)cn1,YPKZPTFMXSAVGJ-UHFFFAOYSA-N
+rxn:4:221982:223534,CC(C)c1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6cc(OC7CCN(C(=O)OC(C)(C)C)CC7)ncc6F)cc5)no4)C3C2=O)cc1,TVHWYXDISPHCCH-UHFFFAOYSA-N
+rxn:4:221982:223916,CC(C)c1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6ccc(C(=O)N7CCN(C(C)C)CC7)cc6)cc5)no4)C3C2=O)cc1,SUAOMSJYARIHQR-UHFFFAOYSA-N
+rxn:4:221982:223932,CC(C)c1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6cc7c(Cl)cccc7n6C(=O)OC(C)(C)C)cc5)no4)C3C2=O)cc1,NAIQPHHOGQMZQC-UHFFFAOYSA-N
+rxn:4:221982:223993,Cc1cc(-c2ccc(-c3noc(CN4N=NC5C(=O)N(c6ccc(C(C)C)cc6)C(=O)C54)n3)cc2)ccc1S(=O)(=O)N1CCN(C)CC1,XGHZCXMCFARRQE-UHFFFAOYSA-N
+rxn:4:221982:224190,COc1ccc(-c2ccc(-c3noc(CN4N=NC5C(=O)N(c6ccc(C(C)C)cc6)C(=O)C54)n3)cc2)cc1O[Si](C)(C)C(C)(C)C,MFRRXWJPZWSXNX-UHFFFAOYSA-N
+rxn:4:221982:224257,CC(C)c1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6cc(C(=O)N7CCCCC7C)ccc6Cl)cc5)no4)C3C2=O)cc1,WMFCGTPMBKPRJJ-UHFFFAOYSA-N
+rxn:4:221982:224357,COc1nc2ccc(C(F)(F)F)cc2cc1-c1ccc(-c2noc(CN3N=NC4C(=O)N(c5ccc(C(C)C)cc5)C(=O)C43)n2)cc1,DMNNHDCCJNRAIL-UHFFFAOYSA-N
+rxn:4:221982:224613,CC(C)c1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6cccc(N(C)C(=O)OC(C)(C)C)c6)cc5)no4)C3C2=O)cc1,RNYMUQFGGRXJFB-UHFFFAOYSA-N
+rxn:4:221982:224965,CC(C)c1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6cccc(OCC7CCOCC7)c6)cc5)no4)C3C2=O)cc1,LKLOPWXEIZAXKQ-UHFFFAOYSA-N
+rxn:4:221982:225221,CC1CCCN(c2cc(-c3ccc(-c4noc(CN5N=NC6C(=O)N(c7ccc(C(C)C)cc7)C(=O)C65)n4)cc3)c(F)cn2)C1,UDOXZFGYHGBEQK-UHFFFAOYSA-N
+rxn:4:221982:225345,COc1ccc(S(=O)(=O)N(C)C)cc1-c1ccc(-c2noc(CN3N=NC4C(=O)N(c5ccc(C(C)C)cc5)C(=O)C43)n2)cc1,FTNJABINKIGKLT-UHFFFAOYSA-N
+rxn:4:221982:225748,CC(C)c1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6ccncc6OCC6CCCO6)cc5)no4)C3C2=O)cc1,SCRKJMOEIFCGBQ-UHFFFAOYSA-N
+rxn:4:221982:225806,CC(C)c1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6cnc(OC7CCCC7)cc6F)cc5)no4)C3C2=O)cc1,WHGFINDBESTOEB-UHFFFAOYSA-N
+rxn:4:221982:225809,CC(C)c1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6cc(F)ccc6OC6CCOC6)cc5)no4)C3C2=O)cc1,OLSBPPYPJVRMRN-UHFFFAOYSA-N
+rxn:4:221982:225987,CC(C)c1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6ccc(N7CCCS7(=O)=O)cc6)cc5)no4)C3C2=O)cc1,SOURNJULDNCDOH-UHFFFAOYSA-N
+rxn:4:221982:226113,CC(C)CC(=O)c1ccc(-c2ccc(-c3noc(CN4N=NC5C(=O)N(c6ccc(C(C)C)cc6)C(=O)C54)n3)cc2)cc1,FODOLQRTONPNHA-UHFFFAOYSA-N
+rxn:4:221982:226337,CC(C)c1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6cc(C7CC7)cc(C#N)c6Cl)cc5)no4)C3C2=O)cc1,LPQZEMOFVZBXGM-UHFFFAOYSA-N
+rxn:4:221982:226340,CC(C)c1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6cc(C#N)cc(C7CC7)c6Cl)cc5)no4)C3C2=O)cc1,NGWFNVHXQRPHGP-UHFFFAOYSA-N
+rxn:4:221982:226342,COC(=O)c1c(C)cc(-c2ccc(-c3noc(CN4N=NC5C(=O)N(c6ccc(C(C)C)cc6)C(=O)C54)n3)cc2)cc1C,DWWNROJYPVBGEY-UHFFFAOYSA-N
+rxn:4:221982:226665,CC(C)c1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6cnc(C7CCCOC7)nc6)cc5)no4)C3C2=O)cc1,IRCHKHKQEHJXGJ-UHFFFAOYSA-N
+rxn:4:221982:226894,CC(C)c1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6cc(Cl)c(F)cc6C(F)(F)F)cc5)no4)C3C2=O)cc1,HINXMHNMINSZQE-UHFFFAOYSA-N
+rxn:4:222008:223787,Cc1nnc(CN2CCC(Oc3ncc(-c4ccc(OCCCN5CCN(C)CC5)c(F)c4)cn3)CC2)n1C,GQLGAERPNCDRIX-UHFFFAOYSA-N
+rxn:4:222029:225145,CN(C)c1ccnc(N2CCN(c3ncc(C(F)(F)F)cc3-c3ccc(N4CCOCC4)c(C#N)c3)CC2)n1,FCHCZLUEAHEMOW-UHFFFAOYSA-N
+rxn:4:222044:224391,Cc1ccn(-c2ccc(N3CCN(S(=O)(=O)c4ccc(-c5ccc(S(=O)(=O)N6CCOCC6)cc5C)cc4)CC3)nn2)n1,BRFLVIOKLRMEGU-UHFFFAOYSA-N
+rxn:4:222056:223001,CC(C)(C)c1cc(N2CCN(c3ncc(-c4cc(C5CCCNC5)ccc4F)cn3)CC2)nc(C2CC2)n1,MDVWSLZVLJHLOZ-UHFFFAOYSA-N
+rxn:4:222062:222528,Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(C(=O)NCCc5ccccc5)cc4)cc3)CC2)n1,BGOGMMGAGBAKRC-UHFFFAOYSA-N
+rxn:4:222062:222760,Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(C(=O)Nc5ccccn5)cc4)cc3)CC2)n1,JTCNNASXXIQDRG-UHFFFAOYSA-N
+rxn:4:222062:222765,Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cccc(C(=O)Nc5ccccn5)c4)cc3)CC2)n1,PPGXRONNJJIBCU-UHFFFAOYSA-N
+rxn:4:222062:223122,Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cccc(NC(=O)C(C)C)c4)cc3)CC2)n1,BGGSWCMZXKXNKD-UHFFFAOYSA-N
+rxn:4:222062:223253,CCCCNc1ncc(-c2ccc(S(=O)(=O)N3CCN(c4nc(C)cc(N5CCN(C)CC5)n4)CC3)cc2)cn1,ASPCFDURFJBGIW-UHFFFAOYSA-N
+rxn:4:222062:223312,Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(C5CNC5)cc4)cc3)CC2)n1,GLRPFWOAETVRFQ-UHFFFAOYSA-N
+rxn:4:222062:223593,Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)c(Cl)c4)cc3)CC2)n1,PQGNVGGEBJUBPU-UHFFFAOYSA-N
+rxn:4:222062:223909,Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(C(=O)OCc5ccccc5)c(F)c4)cc3)CC2)n1,IQSZFPXFJNFDBY-UHFFFAOYSA-N
+rxn:4:222062:224065,Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cc(C5CC5)cc(N5CCC(C)CC5)c4)cc3)CC2)n1,FHFIROFTOFWGQM-UHFFFAOYSA-N
+rxn:4:222062:224076,Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc5c(ccn5[Si](C)(C)C(C)(C)C)c4)cc3)CC2)n1,SDLMLSXOHKXHPN-UHFFFAOYSA-N
+rxn:4:222062:224253,Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(F)c(C(=O)N5CCCCC5C)c4)cc3)CC2)n1,XOEXOTFVNNDYBP-UHFFFAOYSA-N
+rxn:4:222062:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(S(=O)(=O)N4CCN(c5nc(C)cc(N6CCN(C)CC6)n5)CC4)cc3)cc2)CC1,VWNDZOPOYOVMME-OGESRWMOSA-N
+rxn:4:222062:227059,COc1ccc(-c2ccc(S(=O)(=O)N3CCN(c4nc(C)cc(N5CCN(C)CC5)n4)CC3)cc2)cc1C(C)C,SSLALOXNKBDKCX-UHFFFAOYSA-N
+rxn:4:222062:227385,Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cnc(C(C)(C)C)nc4C)cc3)CC2)n1,PWSIJSNMZPIRQQ-UHFFFAOYSA-N
+rxn:4:222062:228128,COc1ccc(-c2ccc(S(=O)(=O)N3CCN(c4nc(C)cc(N5CCN(C)CC5)n4)CC3)cc2)cc1C#N,PSPJSLPYKIDXQG-UHFFFAOYSA-N
+rxn:4:222062:228233,CC(=O)c1cc(C)c(-c2ccc(S(=O)(=O)N3CCN(c4nc(C)cc(N5CCN(C)CC5)n4)CC3)cc2)cn1,FNUQPULLTWEYLG-UHFFFAOYSA-N
+rxn:4:222062:229166,CC(=O)n1cc(-c2ccc(S(=O)(=O)N3CCN(c4nc(C)cc(N5CCN(C)CC5)n4)CC3)cc2)cn1,UDFJUYOPAAQIKR-UHFFFAOYSA-N
+rxn:4:222089:222537,O=C1C2N=NN(Cc3nc(-c4ccc(-c5cc(C6CCCC6)nc(C6CCCNC6)c5)cc4)no3)C2C(=O)N1c1ccc(F)cc1,ABGFDECNEWIBHF-UHFFFAOYSA-N
+rxn:4:222089:222673,O=C(NC1CCCCC1)c1ccc(Cl)c(-c2ccc(-c3noc(CN4N=NC5C(=O)N(c6ccc(F)cc6)C(=O)C54)n3)cc2)c1,BBRIZRJBUPYRRM-UHFFFAOYSA-N
+rxn:4:222089:222681,CC(C)(C)OC(=O)NCc1cccc(-c2ccc(-c3noc(CN4N=NC5C(=O)N(c6ccc(F)cc6)C(=O)C54)n3)cc2)c1F,HERRJTVIMGOXSN-UHFFFAOYSA-N
+rxn:4:222089:222700,O=C1C2N=NN(Cc3nc(-c4ccc(-c5ccc(C(F)(F)F)cc5C5CCCNC5)cc4)no3)C2C(=O)N1c1ccc(F)cc1,CCNZDCWJHCPFAF-UHFFFAOYSA-N
+rxn:4:222089:223563,COc1cc(COc2c(C)cc(-c3ccc(-c4noc(CN5N=NC6C(=O)N(c7ccc(F)cc7)C(=O)C65)n4)cc3)cc2C)cc(OC)c1,TVMJINWBEGXYEU-UHFFFAOYSA-N
+rxn:4:222089:223606,O=C1C2N=NN(Cc3nc(-c4ccc(-c5ccc(S(=O)(=O)N6CCC7(CC6)OCCO7)c(F)c5)cc4)no3)C2C(=O)N1c1ccc(F)cc1,CNZUQLAABKNCBC-UHFFFAOYSA-N
+rxn:4:222089:224247,CC1CCN(C(=O)c2ccc(-c3ccc(-c4noc(CN5N=NC6C(=O)N(c7ccc(F)cc7)C(=O)C65)n4)cc3)c(F)c2)CC1,IMTPXLPCCZQVQS-UHFFFAOYSA-N
+rxn:4:222089:224355,O=C1C2N=NN(Cc3nc(-c4ccc(-c5ccc(N6CCC7(CC6)OCCO7)nc5)cc4)no3)C2C(=O)N1c1ccc(F)cc1,ONBXENNPWNIYNT-UHFFFAOYSA-N
+rxn:4:222089:224686,O=C(c1ccc(-c2ccc(-c3noc(CN4N=NC5C(=O)N(c6ccc(F)cc6)C(=O)C54)n3)cc2)c(F)c1)N1CCCCC1,FNAUPVHVMFWJOG-UHFFFAOYSA-N
+rxn:4:222089:224792,CC(C)CSc1ncc(C(F)(F)F)cc1-c1ccc(-c2noc(CN3N=NC4C(=O)N(c5ccc(F)cc5)C(=O)C43)n2)cc1,IDQZIJNCHAQFHX-UHFFFAOYSA-N
+rxn:4:222089:224962,O=C1C2N=NN(Cc3nc(-c4ccc(-c5ccccc5COC5CCOCC5)cc4)no3)C2C(=O)N1c1ccc(F)cc1,MAYKWGIMUIMWHP-UHFFFAOYSA-N
+rxn:4:222089:224963,O=C1C2N=NN(Cc3nc(-c4ccc(-c5cccc(COC6CCOCC6)c5)cc4)no3)C2C(=O)N1c1ccc(F)cc1,LUWKWOPTYWGFOC-UHFFFAOYSA-N
+rxn:4:222089:224971,CN1CCN(Cc2ccc(-c3ccc(-c4noc(CN5N=NC6C(=O)N(c7ccc(F)cc7)C(=O)C65)n4)cc3)cc2)CC1,YPISTGGEKRZUJR-UHFFFAOYSA-N
+rxn:4:222089:225003,COc1cc(N2CCCCC2)ccc1-c1ccc(-c2noc(CN3N=NC4C(=O)N(c5ccc(F)cc5)C(=O)C43)n2)cc1,WZDCHXHRJUKWPH-UHFFFAOYSA-N
+rxn:4:222089:225128,COC(=O)C1(c2ccc(F)c(-c3ccc(-c4noc(CN5N=NC6C(=O)N(c7ccc(F)cc7)C(=O)C65)n4)cc3)c2)CC1,SLBUVHKTHWOTHB-UHFFFAOYSA-N
+rxn:4:222089:225170,O=C1C2N=NN(Cc3nc(-c4ccc(-c5cc(F)ccc5CN5CCOCC5)cc4)no3)C2C(=O)N1c1ccc(F)cc1,LCEYVMFJWRAOMC-UHFFFAOYSA-N
+rxn:4:222089:225187,O=C1C2N=NN(Cc3nc(-c4ccc(-c5cc(Cl)ccc5CN5CCOCC5)cc4)no3)C2C(=O)N1c1ccc(F)cc1,KDGVKTNVNWHVFN-UHFFFAOYSA-N
+rxn:4:222089:225202,O=C1C2N=NN(Cc3nc(-c4ccc(-c5cc(C6CCC6)cc(C(F)(F)F)c5)cc4)no3)C2C(=O)N1c1ccc(F)cc1,KQJPIYMKIVHLCJ-UHFFFAOYSA-N
+rxn:4:222089:225281,CC(C)(C)OC(=O)c1cc(-c2ccc(-c3noc(CN4N=NC5C(=O)N(c6ccc(F)cc6)C(=O)C54)n3)cc2)cc(Cl)n1,WUGKGWKVOGIUGL-UHFFFAOYSA-N
+rxn:4:222096:222573,Cn1c(N2CCC(COc3ncc(-c4cc(F)cc(C(=O)NCC5CCCCC5)c4)cn3)CC2)nc2cccnc21,UTSMZIVGFKDDDH-UHFFFAOYSA-N
+rxn:4:222102:222588,Cc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6ccc(OCCN7CCC(O)CC7)c(F)c6)cc5)no4)C3C2=O)cc1,OPVCEIMPEUUWFC-UHFFFAOYSA-N
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+rxn:4:222102:223593,Cc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6ccc(N7CCN(C(=O)OC(C)(C)C)CC7)c(Cl)c6)cc5)no4)C3C2=O)cc1,NYJUARQBCFFWDA-UHFFFAOYSA-N
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